Gaussian 09 GINC-KIMIK2076 CBGUSER 000187179 EM64L-G09RevD.01 12-Oct-2017 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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1980.inp" -scrdir="/scratch/" chk=000187179.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 000187179 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 1 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 33 4 4 6 7 6 8 15 16 17 9 18 19 11 20 21 10 22 23 12 24 25 13 26 27 14 28 29 30 31 32 34 35 36 1.4347 0.9768 1.2052 1.3296 1.488 1.4932 1.5495 1.5293 1.1216 1.1144 1.1126 1.5369 1.1125 1.1153 1.5335 1.1118 1.1073 1.5321 1.1086 1.1141 1.5356 1.1076 1.1077 1.5258 1.1094 1.1079 1.5266 1.108 1.108 1.0967 1.096 1.0959 1.0962 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 2 1 1 1 6 6 8 3 3 3 5 5 16 3 3 3 9 9 18 5 5 5 11 11 20 7 7 7 10 10 22 9 9 9 12 12 24 8 8 8 13 13 26 10 10 10 14 14 28 11 11 11 30 30 31 12 12 12 34 34 35 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 6 7 7 3 6 8 15 8 15 15 5 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 111.4724 124.6595 117.3461 117.8919 118.6423 107.0778 111.7312 101.9408 112.5617 110.5508 112.3654 111.7359 108.7918 110.0807 110.8147 108.8538 106.4271 111.1733 108.7216 109.0088 110.8513 110.1506 106.8137 111.5128 109.8118 110.5305 110.2392 110.093 104.4271 110.9283 109.7895 109.9558 110.2584 110.203 105.5718 111.2639 110.1867 110.1225 109.6153 109.636 105.8733 111.6974 109.5889 109.869 110.0675 109.7358 105.7078 111.6018 109.911 109.9142 109.695 109.7049 105.8518 111.635 111.1608 111.8017 107.3754 107.2519 107.3734 111.121 111.7136 111.721 107.3081 107.3172 107.4189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 6 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 8 15 2 2 5 16 17 5 16 17 9 18 19 9 18 19 3 16 17 3 16 17 3 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 13 26 27 13 26 27 13 26 27 12 24 25 12 24 25 12 24 25 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 -81.4452 42.2334 162.4304 -0.4017 -176.6317 -91.6948 30.9711 147.2309 84.5164 -152.8177 -36.5579 91.2004 -146.5026 -30.4123 -85.2914 37.0056 153.0959 -152.8357 85.6603 -31.0518 83.9978 -37.5062 -154.2182 -42.5727 -164.0767 79.2112 66.2474 -171.2568 -56.5676 -173.226 -50.7301 63.959 -47.6343 74.8616 -170.4492 174.5943 -63.2934 52.4389 53.5391 175.6515 -68.6162 -64.4615 57.6508 173.3831 -175.3762 -53.1288 62.6027 62.3736 -175.379 -59.6474 -52.3113 69.9361 -174.3324 179.4383 -58.7666 57.6609 57.5997 179.3948 -64.1777 -58.5505 63.2446 179.6722 -179.8957 58.1704 -57.9471 57.9777 -63.9561 179.9263 -57.836 -179.7698 64.1126 -58.9044 -178.7738 61.2468 179.1232 59.2539 -60.7256 63.1932 -56.6761 -176.6556 179.9883 -60.2018 60.1618 -57.9534 61.8564 -177.7799 57.9191 177.7289 -61.9074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7495 LenP2D= 24167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.75D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00169 0.00205 0.00242 0.00300 0.00311 0.00338 0.00373 0.00396 0.00443 0.00796 0.00957 0.02649 0.03277 0.03388 0.03501 0.03582 0.03657 0.03901 0.03972 0.04501 0.04706 0.04732 0.04775 0.04817 0.04863 0.04997 0.05275 0.05491 0.05500 0.05540 0.05562 0.05643 0.07646 0.07988 0.08155 0.08273 0.08340 0.08370 0.09465 0.09861 0.11740 0.11767 0.12002 0.12160 0.12242 0.12279 0.12767 0.14777 0.15396 0.15933 0.16005 0.16019 0.16047 0.16097 0.16691 0.18262 0.19559 0.20473 0.21410 0.21687 0.21788 0.22267 0.24256 0.24465 0.25916 0.27130 0.28678 0.28968 0.29118 0.29375 0.29585 0.29872 0.30145 0.31075 0.31622 0.31914 0.32002 0.32148 0.32288 0.32328 0.32659 0.32726 0.32767 0.32785 0.32822 0.32843 0.32869 0.32907 0.33670 0.34049 0.34091 0.34118 0.34127 0.34153 0.34375 0.36880 0.39443 0.41039 0.44812 0.51943 0.69801 RFO step: Lambda=-5.48178720D-09. 1 2 0.00059285 0.00000016 0.00000013 0.00000001 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 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 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 2.79545 1.87522 2.43539 2.62947 2.79161 2.79037 2.94414 2.90996 2.08771 2.09540 2.08743 2.91901 2.09700 2.08784 2.92008 2.09177 2.09913 2.92109 2.09335 2.09408 2.92192 2.09814 2.09725 2.91701 2.09234 2.09645 2.91722 2.09577 2.09548 2.09073 2.08884 2.09063 2.08856 2.09064 2.09059 1.89001 2.13460 1.99835 2.13797 2.00435 1.87568 1.95318 1.79797 1.99421 1.91423 1.91799 2.01446 1.86198 1.89204 1.89761 1.88698 1.90913 2.00189 1.90185 1.84414 1.90761 1.92164 1.88260 1.97035 1.90529 1.90304 1.91305 1.92493 1.84273 1.94095 1.90837 1.92346 1.91678 1.90230 1.87066 1.97172 1.91186 1.91032 1.90408 1.90609 1.85620 1.96143 1.90790 1.90395 1.92064 1.91290 1.85384 1.96818 1.90616 1.90542 1.91222 1.91274 1.85569 1.94056 1.94373 1.93694 1.88271 1.87576 1.88131 1.94423 1.93808 1.93790 1.88096 1.88118 1.87875 -1.31878 0.88411 2.94351 0.08263 3.06037 -1.68312 0.42694 2.48127 1.63539 -2.53774 -0.48341 2.11782 -2.02088 -0.00198 -1.18798 0.95651 2.97541 -2.99810 1.19446 -0.87657 1.10671 -0.98392 -3.05495 -1.05550 3.13706 1.06602 1.09628 -3.05463 -1.04960 -3.05025 -0.91798 1.08705 -0.89006 1.24221 -3.03594 -3.08429 -0.96463 1.08729 1.05751 -3.10601 -1.05409 -1.00742 1.11225 -3.11902 -3.07106 -0.93325 1.08696 1.08422 -3.06116 -1.04095 -0.93741 1.20039 -3.06258 -3.12972 -1.00329 1.02556 1.03872 -3.11804 -1.08919 -1.00575 1.12068 -3.13365 -3.14141 1.01139 -1.01089 1.01098 -1.11941 3.14149 -1.01113 -3.14151 1.11939 -1.02915 -3.12940 1.05776 3.12345 1.02320 -1.07283 1.09092 -1.00933 -3.10536 3.14061 -1.04589 1.04377 -1.01561 1.08108 -3.11245 1.01422 3.11090 -1.08262 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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0.00029 0.00027 0.00025 -0.00001 0.00004 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00011 0.00009 0.00011 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 0.00006 0.00005 0.00006 0.00004 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00007 0.00000 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-0.00005 0.00012 0.00000 -0.00012 -0.00013 -0.00008 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00003 -0.00008 -0.00014 -0.00016 0.00050 0.00051 0.00046 0.00053 0.00054 0.00049 0.00056 0.00057 0.00052 0.00031 0.00036 0.00034 0.00032 0.00037 0.00035 0.00026 0.00031 0.00029 -0.00019 -0.00019 -0.00018 -0.00018 -0.00019 -0.00017 -0.00011 -0.00011 -0.00010 0.00011 0.00012 0.00013 0.00009 0.00010 0.00011 0.00006 0.00006 0.00007 -0.00037 -0.00035 -0.00038 -0.00039 -0.00037 -0.00040 -0.00039 -0.00037 -0.00040 -0.00023 -0.00024 -0.00023 -0.00024 -0.00024 -0.00023 -0.00023 -0.00024 -0.00023 0.00004 0.00004 0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00017 0.00018 0.00017 0.00018 0.00018 0.00018 0.00016 0.00017 0.00016 2.79545 1.87523 2.43542 2.62954 2.79161 2.79033 2.94413 2.90996 2.08770 2.09539 2.08744 2.91904 2.09702 2.08783 2.92008 2.09177 2.09914 2.92108 2.09334 2.09407 2.92191 2.09814 2.09726 2.91701 2.09235 2.09645 2.91722 2.09577 2.09548 2.09073 2.08884 2.09063 2.08856 2.09064 2.09059 1.89005 2.13458 1.99833 2.13799 2.00428 1.87572 1.95316 1.79801 1.99416 1.91421 1.91801 2.01440 1.86200 1.89204 1.89762 1.88697 1.90917 2.00196 1.90187 1.84416 1.90751 1.92167 1.88257 1.97037 1.90527 1.90299 1.91308 1.92493 1.84274 1.94091 1.90841 1.92345 1.91678 1.90232 1.87065 1.97175 1.91183 1.91030 1.90409 1.90609 1.85619 1.96144 1.90792 1.90394 1.92063 1.91289 1.85384 1.96818 1.90617 1.90543 1.91223 1.91274 1.85568 1.94056 1.94373 1.93695 1.88271 1.87576 1.88130 1.94422 1.93807 1.93789 1.88098 1.88119 1.87875 -1.31882 0.88402 2.94346 0.08275 3.06036 -1.68324 0.42680 2.48119 1.63541 -2.53774 -0.48335 2.11788 -2.02089 -0.00201 -1.18805 0.95637 2.97525 -2.99760 1.19498 -0.87611 1.10723 -0.98338 -3.05446 -1.05494 3.13763 1.06655 1.09659 -3.05427 -1.04926 -3.04994 -0.91761 1.08740 -0.88980 1.24252 -3.03565 -3.08448 -0.96482 1.08711 1.05733 -3.10619 -1.05426 -1.00753 1.11213 -3.11912 -3.07094 -0.93313 1.08709 1.08431 -3.06106 -1.04084 -0.93735 1.20046 -3.06251 -3.13009 -1.00364 1.02518 1.03833 -3.11840 -1.08959 -1.00614 1.12031 -3.13406 3.14154 1.01115 -1.01112 1.01074 -1.11965 3.14126 -1.01136 3.14143 1.11916 -1.02911 -3.12936 1.05781 3.12346 1.02321 -1.07281 1.09094 -1.00931 -3.10533 3.14078 -1.04572 1.04394 -1.01543 1.08126 -3.11227 1.01438 3.11107 -1.08246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002648 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536911e-08 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 1 1 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 33 4 4 6 7 6 8 15 16 17 9 18 19 11 20 21 10 22 23 12 24 25 13 26 27 14 28 29 30 31 32 34 35 36 1.4793 0.9923 1.2888 1.3915 1.4773 1.4766 1.558 1.5399 1.1048 1.1088 1.1046 1.5447 1.1097 1.1048 1.5452 1.1069 1.1108 1.5458 1.1078 1.1081 1.5462 1.1103 1.1098 1.5436 1.1072 1.1094 1.5437 1.109 1.1089 1.1064 1.1054 1.1063 1.1052 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 2 1 1 1 6 6 8 3 3 3 5 5 16 3 3 3 9 9 18 5 5 5 11 11 20 7 7 7 10 10 22 9 9 9 12 12 24 8 8 8 13 13 26 10 10 10 14 14 28 11 11 11 30 30 31 12 12 12 34 34 35 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 6 7 7 3 6 8 15 8 15 15 5 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 108.2894 122.3035 114.4971 122.4968 114.8409 107.4683 111.909 103.0159 114.2599 109.6775 109.893 115.4202 106.6838 108.4058 108.7252 108.1158 109.3848 114.6999 108.968 105.6617 109.2979 110.1017 107.8648 112.8926 109.1648 109.0363 109.6097 110.2905 105.5805 111.2085 109.3414 110.2061 109.8234 108.9939 107.1807 112.971 109.5412 109.4531 109.0955 109.2109 106.3526 112.3817 109.3147 109.0883 110.0447 109.6012 106.217 112.7686 109.2152 109.1727 109.5623 109.592 106.3232 111.1857 111.3674 110.9787 107.8716 107.4733 107.7913 111.396 111.0437 111.0333 107.7714 107.7838 107.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 6 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 8 15 2 2 5 16 17 5 16 17 9 18 19 9 18 19 3 16 17 3 16 17 3 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 13 26 27 13 26 27 13 26 27 12 24 25 12 24 25 12 24 25 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 -75.5604 50.6557 168.6506 4.7341 175.3461 -96.4356 24.4617 142.1662 93.7007 -145.4019 -27.6975 121.3423 -115.7879 -0.1134 -68.066 54.8039 170.4783 -171.7783 68.4378 -50.2238 63.4096 -56.3742 -175.0359 -60.4759 179.7402 61.0786 62.8122 -175.0174 -60.1375 -174.7667 -52.5964 62.2835 -50.9968 71.1735 -173.9466 -176.717 -55.2691 62.2971 60.5908 -177.9612 -60.3951 -57.7209 63.727 -178.7069 -175.9587 -53.4714 62.2779 62.1211 -175.3916 -59.6423 -53.7097 68.7775 -175.4732 -179.3198 -57.4843 58.7602 59.5142 -178.6503 -62.4058 -57.6251 64.2104 -179.5451 180.0106 57.9485 -57.9197 57.9247 -64.1375 179.9943 -57.9334 180.0045 64.1363 -58.9659 -179.3013 60.6052 178.9602 58.6248 -61.4687 62.505 -57.8304 -177.9239 179.9435 -59.9252 59.8034 -58.1902 61.9411 -178.3302 58.1103 178.2416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757395 0.000000 3.677479 2.180904 0.000000 4.670937 1.205152 1.329589 0.000000 1.434661 3.488623 2.514504 3.361790 0.000000 2.401037 2.758489 1.487956 2.496399 1.549528 0.000000 4.294449 3.521792 1.493161 2.412732 3.327097 2.553867 0.000000 2.453932 3.254722 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85953 0.94230 0.89412 1.06162 1.28580 1.11965 0.25565 0.49833 0.37784 1.13253 0.85906 0.97700 0.90351 1.02839 1.09620 1.24744 0.20632 0.38567 0.42260 1.15940 0.83081 0.84890 0.66089 0.96730 1.09531 0.96587 0.11989 0.32822 0.07525 1.16015 0.82989 0.94263 0.78472 1.06210 0.82865 0.91019 0.07064 0.20492 0.16488 1.17446 0.81400 0.74818 0.52344 0.91160 0.86162 0.77006 0.14051 0.05259 0.03002 1.17433 0.81412 0.73078 0.67640 0.87102 0.89003 0.87602 0.14494 0.10202 0.19638 1.17435 0.81417 0.73507 0.64150 0.76439 0.92109 0.93731 0.05894 0.13244 0.19454 1.17427 0.81420 0.72496 0.61502 0.88389 0.89067 0.89985 0.15162 0.10279 0.18295 1.17428 0.81417 0.72615 0.61195 0.88658 0.86486 0.91380 0.09798 0.07142 0.18632 1.17428 0.81425 0.72438 0.61138 0.87348 0.88477 0.90578 0.08653 0.10355 0.17312 1.17427 0.81428 0.72343 0.59880 0.89533 0.86964 0.90046 0.13662 0.11160 0.11253 1.17428 0.81428 0.72508 0.60094 0.87842 0.87470 0.90789 0.08270 0.11868 0.18032 1.17422 0.81435 0.72596 0.67599 0.89605 0.92449 0.90027 0.18127 0.22937 0.18523 1.17422 0.81434 0.72630 0.67440 0.88041 0.92258 0.91719 0.14692 0.22863 0.22082 0.51549 0.28204 0.50451 0.26117 0.50605 0.24975 0.51083 0.28221 0.50631 0.25326 0.50706 0.24917 0.51235 0.29175 0.51145 0.26386 0.51547 0.29267 0.51399 0.29162 0.51371 0.29105 0.51230 0.27984 0.51437 0.28679 0.51443 0.28473 0.51435 0.28352 0.51419 0.26672 0.51519 0.26408 0.51509 0.27291 0.49388 0.17376 0.51499 0.26340 0.51483 0.27050 0.51482 0.27024 -0.9589 -1.5376 2.1960 2.8471 -79.5213 -96.8905 -93.4143 -3.3578 4.0362 11.0957 10.4208 -6.9485 -3.4723 -3.3578 4.0362 11.0957 31.6888 6.8073 3.0213 -11.9001 6.7365 18.5209 -0.9216 5.5861 16.7856 10.3694 -3884.4408 -1462.9391 -691.0724 -115.6305 341.6668 -108.0402 50.2178 256.8206 24.1097 -910.9941 -758.9090 -386.8081 11.2248 100.9049 -31.2934 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602579 0.000000 3.800947 2.259139 0.000000 4.746009 1.288752 1.391455 0.000000 1.479289 3.512286 2.566208 3.476222 0.000000 2.449326 2.725289 1.477255 2.513047 1.557970 0.000000 4.693498 3.575395 1.476600 2.412546 3.520923 2.589685 0.000000 2.501895 3.222265 3.170753 3.521310 1.539882 2.601916 4.318707 0.000000 4.717729 4.644270 2.544124 3.564541 3.574079 3.273680 1.544676 4.389722 0.000000 6.114430 5.971966 3.890979 4.780149 5.077242 4.701837 2.550101 5.920597 1.545774 0.000000 3.062149 4.691227 4.557737 4.955015 2.571046 3.975633 5.503101 1.545242 5.201985 6.638071 0.000000 6.676325 7.168756 5.119321 6.047053 5.752008 5.740143 3.941268 6.536994 2.577934 1.546216 6.927497 0.000000 4.448596 5.161174 5.571424 5.627246 3.943757 5.168326 6.601114 2.566516 6.384712 7.797384 1.543614 8.079207 0.000000 8.142989 8.488653 6.439191 7.299919 7.259073 7.136526 5.123111 8.069614 3.955860 2.573209 8.462305 1.543724 9.587652 0.000000 2.035916 4.247860 2.840588 3.921592 1.104767 2.192470 3.352413 2.179328 2.940053 4.359670 2.752998 4.825873 4.225940 6.345644 0.000000 2.750428 2.312832 2.086223 2.585484 2.183109 1.108836 3.399902 2.815364 4.303929 5.709784 4.280776 6.815581 5.278974 8.192030 3.097624 0.000000 2.588249 3.683915 2.105453 3.321428 2.172022 1.104619 2.683097 3.525867 3.298216 4.533918 4.740935 5.566168 6.061103 6.874060 2.509294 1.806316 0.000000 4.897430 4.172379 2.115878 3.112770 3.982249 2.840481 1.109684 5.024487 2.179536 2.792000 6.243886 4.228420 7.439020 5.245605 3.853882 3.575690 2.517309 0.000000 5.670730 3.644378 2.069256 2.360513 4.406995 3.449024 1.104835 4.950586 2.186269 2.779294 6.151053 4.231500 7.076907 5.238408 4.287969 4.081177 3.677657 1.790049 0.000000 3.444441 2.711499 2.797285 2.861039 2.171552 2.788441 3.883934 1.106915 4.010984 5.500480 2.182001 6.188041 2.829346 7.685025 2.581869 3.064232 3.812059 4.757348 4.308801 0.000000 2.752093 2.979523 3.562016 3.663589 2.172780 2.862895 4.905578 1.110812 5.246467 6.791118 2.193662 7.529807 2.775580 9.048968 3.088874 2.626443 3.820494 5.521197 5.480767 1.766260 0.000000 4.852656 4.518948 2.772750 3.518957 3.557989 3.572239 2.178663 4.001827 1.107753 2.185845 4.652659 2.825302 5.681117 4.260346 2.900067 4.546266 3.891162 3.093226 2.541430 3.457670 4.940095 0.000000 3.980671 4.984828 2.838696 4.084711 3.078123 3.036329 2.190078 4.148319 1.108138 2.175407 4.830710 2.797598 6.176959 4.236714 2.279332 4.140695 2.862711 2.522973 3.104554 4.050602 5.037242 1.783336 0.000000 6.304022 6.344632 4.176416 5.160749 5.431960 4.859540 2.771110 6.473266 2.184098 1.110290 7.289358 2.178709 8.539708 2.797365 4.784658 5.828336 4.456820 2.551442 3.089191 6.160697 7.266298 3.101291 2.535186 0.000000 6.890337 6.007086 4.149228 4.748223 5.722010 5.223305 2.779813 6.386121 2.182606 1.109817 7.172153 2.179855 8.189397 2.799063 5.108118 6.138759 5.187987 3.134145 2.548922 5.796023 7.208707 2.533710 3.092937 1.777158 0.000000 2.675210 5.357791 5.128351 5.677490 2.764446 4.259435 6.076062 2.178415 5.759795 7.180684 1.107217 7.415406 2.186386 8.943988 2.980834 4.512127 4.855548 6.676346 6.845914 3.092404 2.581442 5.360564 5.200561 7.725900 7.832694 0.000000 3.471078 5.173983 4.647437 5.174953 2.830764 4.249213 5.322132 2.177098 4.725897 6.041776 1.109396 6.132309 2.182310 7.642087 2.562560 4.796274 4.911885 6.108431 5.964921 2.505532 3.101845 4.084169 4.345180 6.771042 6.601565 1.772790 0.000000 6.170945 7.386580 5.265260 6.360933 5.451426 5.600695 4.230864 6.371658 2.804090 2.179330 6.649087 1.109033 7.912141 2.181634 4.449516 6.705504 5.312090 4.409465 4.766790 6.208569 7.378818 3.151453 2.566312 2.532199 3.093883 6.985489 5.841499 0.000000 6.768714 7.099976 5.244469 6.032269 5.740787 5.919444 4.237104 6.283887 2.803136 2.178667 6.521064 1.108882 7.533717 2.181905 4.795700 6.977509 5.938821 4.770456 4.436727 5.848011 7.322952 2.595792 3.118060 3.092724 2.532960 7.103789 5.644780 1.775064 0.000000 5.083521 4.882556 5.425874 5.282589 4.283898 5.318665 6.395110 2.827743 6.209017 7.565558 2.200266 7.884116 1.106369 9.351869 4.513185 5.455277 6.292220 7.332420 6.709774 2.640951 3.103270 5.388157 6.191545 8.388426 7.816829 3.112531 2.554023 7.866881 7.255618 0.000000 5.113259 6.257239 6.542696 6.671021 4.764971 6.106449 7.478631 3.530940 7.094391 8.436356 2.201798 8.539267 1.105365 10.019289 4.894636 6.282096 6.928164 8.317455 7.978323 3.834414 3.805385 6.349776 6.820973 9.212288 8.866876 2.536971 2.526229 8.310591 7.926898 1.787872 0.000000 4.578503 5.094323 5.857510 5.793026 4.247250 5.337815 7.049006 2.837421 7.039545 8.514311 2.197606 8.927755 1.106313 10.452178 4.768829 5.218772 6.257740 7.825175 7.519699 3.216599 2.592565 6.421648 6.828031 9.187912 8.894411 2.549753 3.108337 8.756921 8.449490 1.784101 1.786915 0.000000 0.992326 4.465091 4.135152 4.866461 2.023446 2.738283 5.230817 2.610861 5.466505 6.909433 3.253742 7.568639 4.413840 9.040960 2.862626 2.627710 3.014455 5.426997 6.136274 3.610656 2.439567 5.567623 4.830782 7.088136 7.615025 2.810762 3.927530 7.115759 7.640829 5.099223 5.132962 4.299364 0.000000 8.679407 9.341188 7.307800 8.192209 7.863948 7.915766 6.066410 8.630195 4.773859 3.536182 8.845361 2.202143 9.944335 1.105218 6.876072 8.997802 7.662599 6.233284 6.232698 8.289009 9.658498 4.950628 4.922682 3.813449 3.814783 9.286540 7.940099 2.528174 2.528054 9.734998 10.264936 10.869070 9.613190 0.000000 8.311906 8.791679 6.652704 7.592486 7.539704 7.275528 5.276066 8.510673 4.280449 2.841102 9.003722 2.198532 10.221515 1.106321 6.670166 8.310240 6.857512 5.162814 5.449851 8.199238 9.439910 4.824367 4.462009 2.611651 3.163179 9.407279 8.249140 2.547534 3.108525 10.051091 10.698234 11.030974 9.205330 1.786576 0.000000 8.767661 8.550427 6.635770 7.317163 7.752807 7.524918 5.280551 8.444845 4.279518 2.839976 8.909314 2.198377 9.929994 1.106291 6.907455 8.532298 7.356364 5.475549 5.161106 7.928049 9.396061 4.478867 4.802517 3.160377 2.612465 9.496338 8.110556 3.108281 2.548313 9.577529 10.401580 10.787292 9.619512 1.786693 1.785995 0.000000 0.7331860 0.2841311 0.2455046 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7415 LenP2D= 23822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.870031080258 -652.995695182593 -0.125664102336 -653.025096476676 -0.029401294083 -652.563774753740 0.461321722937 -653.228033578399 -0.664258824660 -653.259315185252 -0.031281606853 -653.266729834640 -0.007414649388 -653.266940773335 -0.000210938695 -653.266957947681 -0.000017174347 -653.266993129818 -0.000035182137 -653.266993020013 0.000000109805 -653.266993213308 -0.000000193295 -653.266993323907 -0.000000110599 -653.266993349201 -0.000000025294 -653.266993350379 -0.000000001178 -653.266993350403 -0.000000000024 -653.266993350406 -0.000000000002 -653.266993350 17 6.506857588256e+02 -3.427016703703e+03 1.171025811031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77266667e-01 -6.04947760e-01 8.63961799e-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 8 8 7 7 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 1 1 1 1 -0.000079204 -0.018676152 0.022773703 0.111243103 0.015290155 -0.030091094 -0.010326753 -0.015120988 0.049189928 -0.110933195 0.007003043 -0.007133367 -0.004280325 0.006852867 -0.002287827 0.000298483 0.006538181 0.000175603 0.004138961 0.007956108 -0.006859707 -0.008211869 -0.001286156 -0.010455824 0.000105487 -0.001077300 0.001800932 0.000839771 -0.002648648 -0.001988020 0.000248770 -0.003516286 0.002919145 0.000071544 -0.000775777 -0.000602024 0.001589972 -0.004266782 -0.003628265 -0.003677986 -0.005434709 -0.001023641 0.012857010 0.008628671 -0.003404117 -0.002894082 -0.003041783 -0.003882753 -0.003213149 -0.001745149 -0.006737202 0.002550496 -0.001563134 -0.004276039 0.006271112 -0.004020921 -0.000158123 0.000429659 -0.002728252 0.002418422 0.001537035 0.001334272 0.004067110 -0.000379333 0.002317562 0.000385192 -0.008844217 0.003375427 0.000074546 0.000595804 -0.000857252 0.001487578 -0.000768219 0.000720277 -0.001447290 -0.000046715 0.000661710 -0.000502741 -0.000986730 0.000977959 -0.000460701 0.000907325 0.000431278 0.000942020 0.000207483 0.001239285 -0.000551131 -0.001941147 0.003552173 -0.004781050 0.001246138 -0.006119284 -0.001917976 0.005678681 0.002597708 0.003049844 0.011472177 0.003788595 0.000425808 -0.002620949 -0.005735879 -0.001729195 0.000613494 0.000300991 0.006673936 -0.003698632 0.005048189 -0.002465682 0.111243103 0.016957347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.289198553481 -653.289259167913 -0.000060614432 -653.289250157068 0.000009010844 -653.289259876369 -0.000009719301 -653.289327433147 -0.000067556778 -653.289327552223 -0.000000119076 -653.289327380826 0.000000171397 -653.289327611725 -0.000000230899 -653.289327628657 -0.000000016932 -653.289327629012 -0.000000000356 -653.289327629065 -0.000000000053 -653.289327629065 0.000000000000 -653.289327629 12 6.500408982471e+02 -3.390486092875e+03 1.153179154657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.771475 -18.765777 -14.104521 -14.066901 -9.959573 -9.947112 -9.942152 -9.909148 -9.902967 -9.899161 -9.894437 -9.890175 -9.887112 -9.879933 -1.033374 -0.933491 -0.876825 -0.738817 -0.725392 -0.695825 -0.692465 -0.639923 -0.629459 -0.575798 -0.560277 -0.528882 -0.526722 -0.513852 -0.456316 -0.450226 -0.446137 -0.430793 -0.419020 -0.412795 -0.394232 -0.389238 -0.380737 -0.372811 -0.364525 -0.357555 -0.350248 -0.343570 -0.330101 -0.320316 -0.319579 -0.309162 -0.305569 -0.299040 -0.294212 -0.290135 -0.287742 -0.283760 -0.272934 -0.238985 -0.217540 -0.183327 -0.088510 0.033661 0.069694 0.071740 0.077151 0.084983 0.089699 0.098509 0.104545 0.108329 0.118317 0.124513 0.130927 0.133690 0.140711 0.144208 0.150191 0.153571 0.156571 0.166211 0.169360 0.171953 0.178884 0.181018 0.185057 0.191100 0.199013 0.204110 0.212949 0.220388 0.223315 0.226831 0.235149 0.240248 0.248040 0.254712 0.258603 0.269445 0.273847 0.282209 0.290148 0.297269 0.300413 0.312660 0.314934 0.330635 0.335140 0.342811 0.346709 0.369350 0.379797 0.384866 0.393202 0.408721 0.420154 0.428179 0.438551 0.453048 0.465089 0.472867 0.487450 0.493268 0.498388 0.526293 0.532879 0.545744 0.586604 0.593543 0.645569 0.670195 0.683598 0.722582 0.746915 0.767912 0.779565 0.801688 0.822949 0.845119 0.854412 0.869902 0.890005 0.909592 0.924240 0.952038 0.971355 0.974449 0.987796 0.994727 1.002897 1.013297 1.048827 1.067124 1.072928 1.076982 1.079282 1.093188 1.120476 1.132737 1.141285 1.147163 1.160397 1.170226 1.188419 1.195735 1.209364 1.243342 1.280526 1.296796 1.359436 1.390843 1.435531 1.499534 1.643430 1.710959 22.450622 22.477666 22.556962 22.576551 22.601355 22.622967 22.643109 22.659361 22.667351 22.673934 31.313579 31.457732 41.488589 41.509645 29.117364 29.118430 22.049466 22.045549 15.960137 15.957773 15.956772 15.957523 15.958292 15.958914 15.957116 15.958618 15.957700 15.957719 2.439136 2.505976 2.177566 1.389770 1.551341 1.441233 1.624208 1.675783 1.490992 1.639663 1.498943 1.178954 1.277571 1.568415 1.520679 1.479189 1.479374 1.189963 1.197821 1.377908 1.098697 1.175459 1.131000 1.186715 1.505637 1.132440 1.262449 1.178278 1.200369 1.400516 1.723342 1.371155 1.271558 1.362676 1.332521 1.336372 1.035152 1.140894 1.698828 2.197951 2.146019 2.516565 2.489972 1.606596 1.103508 1.213764 1.071476 1.649394 1.173937 1.413782 1.753065 1.243888 1.165609 1.596460 1.244930 1.156781 1.230175 1.221885 1.173469 1.307471 1.351630 1.224343 1.165702 0.971101 1.277962 1.096996 1.303585 1.461286 1.263237 1.582180 1.444177 1.679992 1.619138 1.458096 1.608126 1.571325 1.869165 1.698075 1.535509 1.239504 1.247632 1.543095 1.232059 1.469525 1.304297 1.767539 1.613869 1.538855 1.490834 1.723665 1.535398 2.039023 1.715870 2.132592 2.357657 1.874940 2.277574 2.163661 2.268054 2.198744 2.373632 2.323256 2.472824 2.250049 1.834255 1.972887 1.983204 1.793784 2.108421 1.974781 2.085401 2.299704 2.149005 2.347479 2.374918 2.421200 2.620000 2.357023 2.644196 2.888091 3.056050 2.977028 3.030844 2.924838 2.989861 2.802451 3.089552 3.061657 3.063767 2.791461 2.906592 2.736444 2.574453 2.645971 2.575710 2.586269 2.672758 2.650904 2.726998 2.748089 2.629599 2.720121 2.645958 2.772330 2.724035 2.692297 2.772553 2.885825 2.916926 2.877016 2.804034 3.575849 2.975898 3.171497 4.705125 4.884971 57.416638 57.415338 57.405658 57.411625 57.396361 57.399547 57.386585 57.381790 57.374475 57.372822 80.088674 80.060815 105.849112 105.847783 6.500408982471D+02 PT11442.800S 2017-10-12T18:42:35.000+02:00 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 O O N N 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 H H H H -0.427111 -0.258724 -0.051821 0.041240 -0.026490 -0.476038 -0.373797 -0.440230 -0.347514 -0.351541 -0.336958 -0.357291 -0.707194 -0.705807 0.202468 0.234323 0.244199 0.206958 0.240427 0.243774 0.195899 0.224691 0.191864 0.194391 0.195238 0.207860 0.198835 0.200837 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85944 0.94749 0.91632 1.04485 1.23698 1.14864 0.26220 0.46333 0.41996 1.13271 0.85895 0.98558 0.93356 0.94882 1.13829 1.21609 0.20894 0.41510 0.44591 1.15944 0.83079 0.84779 0.69155 0.96680 1.04535 0.99008 0.10379 0.27035 0.14904 1.16051 0.82959 0.96251 0.84259 0.98153 0.81487 0.88611 0.06741 0.20402 0.20589 1.17450 0.81403 0.74665 0.53966 0.85516 0.88488 0.78525 0.09710 0.11219 0.03930 1.17431 0.81416 0.73262 0.65704 0.88184 0.90298 0.85961 0.14061 0.12003 0.16750 1.17432 0.81420 0.73540 0.63363 0.75261 0.91921 0.96476 0.04319 0.11680 0.22358 1.17429 0.81423 0.72609 0.61127 0.89848 0.88774 0.87896 0.19290 0.09314 0.12061 1.17430 0.81422 0.72548 0.61649 0.87631 0.85902 0.92482 0.08798 0.08086 0.19189 1.17431 0.81425 0.72370 0.61987 0.85626 0.87858 0.91754 0.06737 0.10230 0.18594 1.17429 0.81428 0.72314 0.60792 0.89929 0.86640 0.88897 0.14769 0.11890 0.09690 1.17431 0.81429 0.72463 0.60878 0.86544 0.86580 0.91891 0.06611 0.11997 0.19694 1.17426 0.81437 0.72463 0.68635 0.89986 0.91835 0.88228 0.20009 0.22742 0.16614 1.17426 0.81437 0.72494 0.68551 0.86436 0.91907 0.91722 0.13296 0.22959 0.22905 0.52004 0.26738 0.50403 0.26282 0.50991 0.24848 0.51205 0.27472 0.50918 0.24759 0.51066 0.26910 0.51019 0.29038 0.51173 0.27967 0.51466 0.28452 0.51275 0.29952 0.51281 0.29329 0.51240 0.27480 0.51398 0.29381 0.51380 0.28814 0.51385 0.28642 0.51066 0.27720 0.51129 0.27182 0.51080 0.27752 0.48880 0.18128 0.51100 0.26948 0.51076 0.27851 0.51068 0.27762 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 O O N N 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 H H H H -0.431584 -0.283950 -0.054983 0.044974 -0.048719 -0.450713 -0.377685 -0.397710 -0.351361 -0.340114 -0.337778 -0.355159 -0.693737 -0.691327 0.212576 0.233144 0.241603 0.213236 0.243222 0.220235 0.199430 0.208598 0.200821 0.187732 0.193904 0.212794 0.192202 0.198058 0.199721 0.212140 0.216886 0.211676 0.329916 0.219522 0.210733 0.211698 0.00000 -8.21123663e-01 -6.70826811e-01 5.75804436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0871 -1.7051 1.4635 3.0668 -81.5519 -99.2192 -92.3267 -2.6565 1.4615 10.3207 9.4807 -8.1866 -1.2941 -2.6565 1.4615 10.3207 19.3537 -0.6766 -15.0099 -23.9320 8.3931 9.4797 -11.4671 13.9246 10.1159 16.3212 -4313.0493 -1441.0514 -724.3709 -108.9765 332.0947 -145.5427 22.1646 245.9700 -6.2429 -992.5763 -848.2600 -369.2126 20.3356 95.8167 -24.2402 0 -653.2893276 7.165E-9 6.91E-6 7.0486826,-6.0865566,-0.962126,-1.9750127,1.0866195,7.6732175 C01 [X(C10H22N2O2)] -0.8211237 -0.6708268 0.5758044 @ 0.000000673 -0.000002400 -0.000002673 0.000020925 -0.000003611 0.000014917 -0.000008557 -0.000015032 0.000022993 -0.000016916 0.000015608 -0.000013402 -0.000000783 -0.000007290 0.000011679 -0.000006051 0.000001977 0.000000428 0.000024437 0.000007160 -0.000016866 0.000004197 -0.000004069 0.000001614 -0.000005848 -0.000003407 0.000006325 0.000001599 -0.000004760 -0.000001523 -0.000002712 -0.000000124 -0.000002619 -0.000004077 0.000010307 -0.000006530 -0.000003994 0.000000024 0.000004730 -0.000003655 0.000004077 -0.000005471 -0.000003721 0.000001220 -0.000005195 0.000002345 -0.000006064 0.000003209 0.000001276 -0.000006874 0.000007338 -0.000005111 -0.000003055 0.000009572 0.000004775 0.000001508 0.000006079 -0.000001554 0.000002106 0.000004952 0.000003630 -0.000002191 0.000009039 -0.000002029 0.000000332 0.000000158 -0.000001489 0.000002961 -0.000005101 -0.000000451 0.000000834 -0.000002570 0.000002410 0.000006563 -0.000002652 -0.000001664 -0.000005540 0.000000987 0.000001560 0.000001032 -0.000003040 -0.000000562 -0.000001556 -0.000009530 -0.000002466 0.000005607 -0.000007613 0.000002115 0.000001532 -0.000000092 0.000001234 0.000000221 -0.000000949 0.000003852 -0.000001870 0.000002007 0.000000854 -0.000009316 0.000006686 -0.000001843 0.000004671 -0.000008916 -0.000002604 0.000003849 -0.000008731 0.000000208 0.000005572 -0.000009239 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000187179 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4070.inp" -scrdir="/scratch/" chk=000187179-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 000187179 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000230 0.000056 0.090469 0.028841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.9767088109 184 424 184 56 56 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 36 36 36 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602579 0.000000 3.800948 2.259138 0.000000 4.746009 1.288752 1.391455 0.000000 1.479290 3.512285 2.566208 3.476222 0.000000 2.449327 2.725288 1.477255 2.513046 1.557970 0.000000 4.693499 3.575395 1.476600 2.412546 3.520923 2.589685 0.000000 2.501895 3.222264 3.170752 3.521310 1.539882 2.601915 4.318706 0.000000 4.717730 4.644271 2.544125 3.564541 3.574079 3.273681 1.544677 4.389723 0.000000 6.114431 5.971966 3.890979 4.780149 5.077242 4.701838 2.550101 5.920597 1.545773 0.000000 3.062149 4.691226 4.557738 4.955015 2.571046 3.975633 5.503102 1.545242 5.201986 6.638071 0.000000 6.676325 7.168756 5.119322 6.047053 5.752008 5.740144 3.941268 6.536994 2.577933 1.546216 6.927497 0.000000 4.448596 5.161174 5.571424 5.627246 3.943756 5.168326 6.601114 2.566516 6.384712 7.797384 1.543613 8.079207 0.000000 8.142990 8.488653 6.439192 7.299920 7.259073 7.136526 5.123111 8.069615 3.955860 2.573209 8.462306 1.543724 9.587653 0.000000 2.035916 4.247860 2.840589 3.921592 1.104768 2.192470 3.352413 2.179329 2.940053 4.359670 2.752998 4.825873 4.225940 6.345644 0.000000 2.750428 2.312832 2.086222 2.585484 2.183109 1.108836 3.399902 2.815364 4.303929 5.709784 4.280776 6.815581 5.278973 8.192030 3.097623 0.000000 2.588250 3.683915 2.105454 3.321428 2.172022 1.104619 2.683097 3.525868 3.298217 4.533918 4.740935 5.566168 6.061103 6.874060 2.509294 1.806316 0.000000 4.897431 4.172379 2.115879 3.112770 3.982249 2.840481 1.109685 5.024487 2.179536 2.792000 6.243886 4.228420 7.439019 5.245606 3.853881 3.575690 2.517309 0.000000 5.670731 3.644378 2.069257 2.360513 4.406994 3.449024 1.104835 4.950586 2.186269 2.779294 6.151054 4.231500 7.076907 5.238408 4.287969 4.081176 3.677657 1.790049 0.000000 3.444442 2.711499 2.797286 2.861040 2.171552 2.788442 3.883935 1.106915 4.010985 5.500480 2.182001 6.188041 2.829345 7.685025 2.581869 3.064233 3.812060 4.757348 4.308802 0.000000 2.752093 2.979523 3.562016 3.663589 2.172779 2.862895 4.905578 1.110812 5.246468 6.791118 2.193663 7.529807 2.775580 9.048969 3.088875 2.626444 3.820494 5.521197 5.480768 1.766260 0.000000 4.852656 4.518948 2.772751 3.518957 3.557989 3.572239 2.178663 4.001827 1.107752 2.185845 4.652659 2.825302 5.681117 4.260346 2.900067 4.546265 3.891162 3.093226 2.541431 3.457671 4.940096 0.000000 3.980672 4.984828 2.838697 4.084711 3.078124 3.036329 2.190078 4.148319 1.108138 2.175407 4.830711 2.797598 6.176959 4.236714 2.279332 4.140695 2.862711 2.522973 3.104554 4.050603 5.037243 1.783336 0.000000 6.304022 6.344632 4.176417 5.160750 5.431960 4.859541 2.771111 6.473267 2.184098 1.110290 7.289359 2.178709 8.539709 2.797365 4.784659 5.828336 4.456820 2.551442 3.089191 6.160698 7.266299 3.101291 2.535186 0.000000 6.890337 6.007087 4.149229 4.748223 5.722010 5.223306 2.779813 6.386121 2.182606 1.109816 7.172154 2.179855 8.189397 2.799063 5.108118 6.138758 5.187988 3.134145 2.548922 5.796023 7.208707 2.533710 3.092937 1.777158 0.000000 2.675210 5.357790 5.128351 5.677490 2.764446 4.259435 6.076062 2.178416 5.759795 7.180684 1.107217 7.415406 2.186385 8.943988 2.980834 4.512127 4.855548 6.676345 6.845914 3.092404 2.581443 5.360563 5.200562 7.725900 7.832694 0.000000 3.471078 5.173983 4.647438 5.174954 2.830764 4.249213 5.322132 2.177099 4.725897 6.041776 1.109396 6.132309 2.182310 7.642088 2.562560 4.796274 4.911886 6.108431 5.964922 2.505531 3.101845 4.084170 4.345181 6.771043 6.601565 1.772789 0.000000 6.170946 7.386580 5.265261 6.360934 5.451426 5.600696 4.230864 6.371659 2.804090 2.179330 6.649088 1.109033 7.912141 2.181635 4.449516 6.705504 5.312090 4.409466 4.766790 6.208569 7.378818 3.151453 2.566312 2.532199 3.093883 6.985489 5.841499 0.000000 6.768714 7.099975 5.244469 6.032269 5.740787 5.919444 4.237103 6.283887 2.803135 2.178667 6.521064 1.108882 7.533717 2.181905 4.795700 6.977508 5.938821 4.770455 4.436727 5.848011 7.322952 2.595791 3.118059 3.092724 2.532959 7.103789 5.644780 1.775064 0.000000 5.083520 4.882556 5.425874 5.282589 4.283898 5.318665 6.395110 2.827743 6.209017 7.565558 2.200265 7.884116 1.106369 9.351870 4.513185 5.455277 6.292220 7.332420 6.709775 2.640950 3.103270 5.388157 6.191545 8.388426 7.816830 3.112531 2.554023 7.866881 7.255618 0.000000 5.113259 6.257239 6.542696 6.671022 4.764971 6.106448 7.478630 3.530940 7.094391 8.436356 2.201798 8.539267 1.105365 10.019290 4.894636 6.282096 6.928164 8.317454 7.978324 3.834413 3.805385 6.349776 6.820974 9.212288 8.866876 2.536970 2.526229 8.310591 7.926898 1.787872 0.000000 4.578502 5.094323 5.857510 5.793027 4.247250 5.337815 7.049006 2.837421 7.039546 8.514311 2.197605 8.927755 1.106313 10.452178 4.768829 5.218772 6.257741 7.825175 7.519700 3.216599 2.592565 6.421648 6.828031 9.187913 8.894411 2.549753 3.108337 8.756921 8.449490 1.784101 1.786915 0.000000 0.992326 4.465091 4.135152 4.866461 2.023446 2.738283 5.230816 2.610861 5.466506 6.909433 3.253743 7.568639 4.413840 9.040960 2.862625 2.627709 3.014454 5.426996 6.136274 3.610656 2.439566 5.567623 4.830782 7.088136 7.615025 2.810762 3.927530 7.115759 7.640829 5.099223 5.132962 4.299364 0.000000 8.679407 9.341188 7.307800 8.192209 7.863948 7.915766 6.066409 8.630195 4.773858 3.536182 8.845361 2.202143 9.944335 1.105218 6.876072 8.997801 7.662599 6.233284 6.232698 8.289009 9.658498 4.950627 4.922681 3.813449 3.814782 9.286540 7.940099 2.528174 2.528054 9.734998 10.264936 10.869070 9.613189 0.000000 8.311906 8.791679 6.652704 7.592486 7.539705 7.275529 5.276066 8.510673 4.280449 2.841103 9.003722 2.198533 10.221515 1.106320 6.670166 8.310240 6.857512 5.162814 5.449851 8.199238 9.439911 4.824367 4.462009 2.611651 3.163179 9.407279 8.249140 2.547534 3.108524 10.051091 10.698234 11.030974 9.205330 1.786575 0.000000 8.767661 8.550427 6.635770 7.317163 7.752807 7.524918 5.280551 8.444845 4.279517 2.839976 8.909315 2.198377 9.929994 1.106290 6.907454 8.532298 7.356364 5.475549 5.161106 7.928049 9.396061 4.478867 4.802516 3.160377 2.612465 9.496337 8.110557 3.108280 2.548313 9.577529 10.401580 10.787292 9.619511 1.786692 1.785994 0.000000 C10H22N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,5,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s3s5;s3;s5;s7;s9;s8;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7331861 0.2841311 0.2455046 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7415 LenP2D= 23822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.884567503922 -652.987905201549 -0.103337697627 -652.918335538639 0.069569662909 -652.642229261955 0.276106276684 -652.642417355239 -0.000188093284 -652.941483757781 -0.299066402542 -653.085144623082 -0.143660865301 -653.252896897922 -0.167752274839 -653.270097256279 -0.017200358358 -653.289201294996 -0.019104038717 -653.289331687330 -0.000130392334 -653.289377764570 -0.000046077239 -653.289383610176 -0.000005845606 -653.289383898483 -0.000000288307 -653.289384023603 -0.000000125120 -653.289384036557 -0.000000012953 -653.289384036771 -0.000000000215 -653.289384036805 -0.000000000034 -653.289384036827 -0.000000000021 -653.289384037 19 6.500405995024e+02 -3.390485652474e+03 1.153178960124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024898. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 1.90D+02 6.22D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 2.71D+02 4.21D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 6.62D-01 9.27D-02. 107 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 1.89D-04 1.40D-03. 43 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 1.08D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 4.70D-13 5.55D-08. 1 vectors produced by pass 6 Test12= 7.17D-15 1.00D-09 XBig12= 1.98D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.882 6.007 123.897 -4.489 -6.169 117.308 248.293 29.265 199.227 -23.520 -31.748 214.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872S 2017-10-12T18:51:21.000+02:00 -18.77147 -18.76577 -14.10452 -14.06690 -9.95958 -9.94712 -9.94216 -9.90916 -9.90298 -9.89917 -9.89444 -9.89018 -9.88712 -9.87994 -1.03337 -0.93349 -0.87683 -0.73882 -0.72539 -0.69583 -0.69247 -0.63993 -0.62946 -0.57580 -0.56028 -0.52889 -0.52672 -0.51385 -0.45632 -0.45023 -0.44614 -0.43080 -0.41902 -0.41280 -0.39423 -0.38924 -0.38075 -0.37282 -0.36453 -0.35756 -0.35025 -0.34357 -0.33010 -0.32032 -0.31958 -0.30916 -0.30557 -0.29904 -0.29421 -0.29014 -0.28774 -0.28376 -0.27293 -0.23899 -0.21754 -0.18333 -0.08851 0.03366 0.06969 0.07175 0.07714 0.08498 0.08970 0.09850 0.10455 0.10833 0.11832 0.12451 0.13093 0.13369 0.14071 0.14420 0.15018 0.15357 0.15657 0.16621 0.16936 0.17194 0.17888 0.18101 0.18505 0.19110 0.19900 0.20412 0.21295 0.22038 0.22331 0.22683 0.23515 0.24025 0.24804 0.25471 0.25860 0.26944 0.27385 0.28221 0.29014 0.29725 0.30039 0.31266 0.31493 0.33063 0.33513 0.34281 0.34670 0.36935 0.37980 0.38487 0.39320 0.40872 0.42015 0.42818 0.43854 0.45304 0.46508 0.47287 0.48744 0.49324 0.49839 0.52628 0.53287 0.54575 0.58659 0.59354 0.64556 0.67020 0.68361 0.72256 0.74690 0.76791 0.77955 0.80169 0.82293 0.84512 0.85441 0.86990 0.89000 0.90961 0.92423 0.95204 0.97135 0.97444 0.98778 0.99472 1.00288 1.01330 1.04882 1.06713 1.07293 1.07698 1.07928 1.09319 1.12048 1.13274 1.14128 1.14718 1.16039 1.17023 1.18842 1.19573 1.20937 1.24335 1.28053 1.29679 1.35944 1.39084 1.43553 1.49954 1.64342 1.71096 22.45061 22.47766 22.55696 22.57654 22.60135 22.62296 22.64310 22.65935 22.66734 22.67393 31.31358 31.45773 41.48859 41.50965 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 O O N N 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 H H H H -0.431597 -0.283928 -0.054969 0.044969 -0.048397 -0.451120 -0.377551 -0.397975 -0.351551 -0.340245 -0.337738 -0.355050 -0.693721 -0.691460 0.212527 0.233212 0.241728 0.213213 0.243194 0.220301 0.199487 0.208664 0.200879 0.187781 0.193931 0.212792 0.192200 0.198043 0.199713 0.212135 0.216883 0.211677 0.329916 0.219543 0.210777 0.211737 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 O O N N C C C C C C C C C C -0.101681 -0.283928 -0.054969 0.044969 0.164130 0.023821 0.078856 0.021813 0.057992 0.041466 0.067255 0.042706 -0.053026 -0.049403 0.00000 -9.31886563e-01 -5.57781023e-01 5.25700169e-01 1.56882263e+02 6.00726847e+00 1.23897072e+02 -4.48910021e+00 -6.16866220e+00 1.17308306e+02 -7.4790 -0.0010 -0.0006 -0.0006 5.0719 10.4884 17.1135 40.4436 50.4650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4337 40.4087 50.4531 53.9625 75.8644 88.2662 93.6751 100.9029 127.8972 138.0212 168.6186 216.5514 231.1863 234.0544 262.6037 290.2489 318.3628 322.6035 339.2221 346.1150 381.4284 443.3947 452.7350 468.7827 535.0036 686.9501 733.5730 739.5107 760.7378 812.1695 834.8525 838.6567 863.8943 896.1140 912.8199 924.9270 953.1726 984.4527 1011.0390 1035.1988 1051.1138 1058.1817 1068.3480 1080.5144 1100.6007 1115.8096 1120.1887 1162.7661 1191.2837 1205.2647 1225.7372 1251.8629 1263.3470 1269.9002 1280.6034 1290.7719 1295.9534 1297.9269 1311.1701 1321.6386 1337.3111 1339.2639 1354.8421 1357.0301 1360.3337 1369.2676 1372.8069 1390.1410 1392.5867 1437.5303 1449.1185 1457.5342 1466.5259 1471.3745 1475.4322 1477.3125 1478.0388 1481.2667 1487.2205 1489.2429 2956.7372 2965.0684 2968.0255 2969.5376 2974.0689 2974.2989 2976.8649 2981.4013 2984.5126 2997.8986 3019.4359 3022.5394 3037.2176 3041.7537 3050.6403 3065.8527 3069.9466 3071.4271 3072.4166 3074.0275 3074.6159 3538.6842 3.6355 3.0035 1.8555 2.8288 3.3694 2.4179 3.6422 2.5079 2.0891 2.6755 3.7634 3.2390 1.1103 1.2231 4.5187 3.0194 1.6357 3.2710 3.4783 2.0821 3.0777 3.8808 2.0570 3.2807 4.0862 4.5760 1.0715 1.1583 1.1313 2.1999 1.8464 1.4647 2.2141 1.9166 1.9816 2.1249 1.5457 2.3931 3.4411 2.0677 2.8431 1.5564 2.3514 2.4488 2.0323 2.3035 2.2537 1.8328 1.9969 1.5199 1.6315 1.3470 1.2974 1.7523 1.2774 1.0518 1.2385 1.1199 1.5403 1.7736 1.6573 1.4186 1.5700 1.2677 1.4547 1.4620 1.4387 1.2149 1.2161 1.1035 1.0897 1.0802 1.0681 1.0712 1.0522 1.0423 1.0444 1.0713 1.0808 1.0910 1.0589 1.0644 1.0640 1.0596 1.0364 1.0360 1.0618 1.0598 1.0601 1.0983 1.0937 1.1019 1.0906 1.1004 1.0953 1.1004 1.1012 1.1010 1.1004 1.0994 1.0993 1.0658 0.0005 0.0029 0.0028 0.0049 0.0114 0.0111 0.0188 0.0150 0.0201 0.0300 0.0630 0.0895 0.0350 0.0395 0.1836 0.1499 0.0977 0.2006 0.2358 0.1470 0.2638 0.4495 0.2484 0.4248 0.6891 1.2723 0.3397 0.3732 0.3857 0.8550 0.7582 0.6070 0.9736 0.9068 0.9728 1.0710 0.8274 1.3665 2.0725 1.3055 1.8507 1.0268 1.5812 1.6845 1.4504 1.6898 1.6662 1.4600 1.6697 1.3009 1.4442 1.2438 1.2201 1.6649 1.2342 1.0325 1.2255 1.1115 1.5602 1.8252 1.7463 1.4991 1.6979 1.3754 1.5861 1.6150 1.5975 1.3833 1.3895 1.3436 1.3483 1.3520 1.3534 1.3664 1.3496 1.3403 1.3442 1.3849 1.4085 1.4256 5.4543 5.5137 5.5225 5.5050 5.4010 5.4000 5.5441 5.5503 5.5633 5.8159 5.8750 5.9310 5.9272 5.9984 6.0055 6.0941 6.1145 6.1198 6.1204 6.1210 6.1226 7.8636 0.1882 0.6794 0.1058 2.8026 1.7081 0.3076 4.6729 0.8146 0.1700 0.2336 2.7011 0.9836 0.0035 0.1030 1.8942 10.1012 74.3785 7.2172 8.6776 48.0037 5.2606 10.0712 4.6923 9.1559 14.3946 2.1490 11.0240 3.9316 1.2214 14.3017 8.5313 6.1687 31.3973 11.6876 13.3621 70.7247 37.2670 57.9698 6.6239 31.9175 22.2002 36.2979 15.7332 2.2789 1.1614 9.5861 14.0308 1.2526 10.3336 6.1104 14.2422 3.2398 8.6751 11.6058 8.9371 1.0744 1.9858 3.4449 29.6400 57.6896 38.5402 5.5057 1.9023 7.5964 6.9673 31.2239 10.0616 12.5226 7.7704 18.3516 6.1237 6.8408 0.6602 1.3941 2.6745 12.2677 12.5796 4.7057 15.4025 21.4500 5.8422 3.4693 23.7843 24.1057 52.5743 27.3323 34.5696 86.1933 20.4959 1.5705 0.8364 6.4519 8.4569 30.0834 24.8392 11.6671 4.5320 123.1953 80.5559 47.7144 54.8731 5.8371 8 8 7 7 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 1 1 1 1 -0.16 -0.13 -0.03 0.01 -0.02 0.00 -0.01 -0.03 -0.05 0.01 -0.01 -0.03 -0.02 -0.05 -0.07 -0.04 -0.06 -0.04 -0.02 -0.01 -0.07 0.10 0.02 0.02 -0.04 0.00 -0.01 -0.04 0.03 0.01 0.12 0.04 -0.03 -0.07 0.04 0.09 0.25 0.11 0.07 -0.07 0.07 0.13 -0.02 -0.04 -0.21 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