Gaussian 09 GINC-KIMIK2068 CBGUSER 000211861 EM64L-G09RevD.01 19-Nov-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 322.17900639999976 0 1 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8426.inp" -scrdir="/scratch/" chk=000211861.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 000211861 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 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 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 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 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 24 21 22 11 13 12 14 11 12 19 23 20 24 10 11 25 26 12 27 28 15 29 30 16 31 32 17 19 18 20 21 33 22 34 35 36 23 24 37 38 1.331 1.3319 1.376 1.4634 1.3777 1.4611 1.2079 1.2054 1.3568 1.3558 1.3547 1.357 1.5262 1.5066 1.1176 1.1143 1.5091 1.1139 1.1154 1.4994 1.1083 1.1068 1.4996 1.1057 1.1112 1.4017 1.411 1.4001 1.4131 1.3964 1.0998 1.3975 1.09 1.097 1.105 1.4085 1.4068 1.0969 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 19 20 10 10 10 11 11 25 9 9 9 12 12 27 3 3 5 4 4 6 3 3 3 15 15 29 4 4 4 16 16 31 13 13 17 14 14 18 15 15 21 16 16 22 7 7 15 8 8 16 1 1 17 2 2 18 7 7 21 8 8 22 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 14 23 24 11 25 26 25 26 26 12 27 28 27 28 28 5 9 9 6 10 10 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 21 33 33 22 34 34 15 35 35 16 36 36 17 23 23 18 24 24 21 37 37 22 38 38 117.5244 118.2796 118.4869 118.658 111.2874 110.5564 110.0858 108.5248 110.3968 105.8392 111.1939 110.0463 111.1272 108.4622 110.4456 105.3729 121.8849 108.7556 129.3493 122.6077 107.7264 129.6403 109.1545 109.1447 101.3821 112.6871 113.5995 110.2136 106.9901 103.5122 110.1385 113.602 112.1697 110.0058 120.7195 120.369 118.9101 120.4836 120.6921 118.8242 117.2564 121.1639 121.5771 117.3278 121.5178 121.154 123.107 115.702 121.1906 123.053 116.0274 120.9175 119.6913 118.8332 121.4754 119.2447 119.2278 121.527 120.7622 116.8506 122.3872 120.6054 116.9259 122.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 23 23 19 19 24 24 20 20 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 9 9 27 27 28 28 3 3 29 29 30 30 4 4 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 33 33 16 16 34 34 1 1 17 17 2 2 18 18 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 11 11 13 13 13 12 12 14 14 14 19 19 23 23 20 20 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 9 15 29 30 6 10 16 31 32 15 35 21 37 16 36 22 38 12 27 28 12 27 28 12 27 28 3 5 3 5 3 5 4 6 4 6 4 6 17 19 17 19 17 19 18 20 18 20 18 20 21 33 21 33 7 35 7 35 22 34 22 34 8 36 8 36 1 23 1 23 2 24 2 24 7 37 7 37 8 38 8 38 2.643 -178.4192 84.5169 -39.0417 -155.3354 -6.0011 175.6769 -118.217 121.5184 3.9448 0.2034 -179.5989 0.14 -179.9234 -0.6225 179.9036 0.1392 179.9848 70.9735 -168.825 -52.4958 -49.709 70.4924 -173.1784 -166.2927 -46.0912 70.238 123.6317 -57.5346 -114.4987 64.3351 1.0769 179.9106 -131.8284 50.0072 107.037 -71.1273 -7.9706 173.865 -89.5119 90.0342 31.9208 -148.5331 158.1709 -22.283 -128.5836 51.3461 -14.998 164.9316 110.5363 -69.534 -179.9894 0.5861 0.458 -178.9665 179.9319 -0.2763 -0.5139 179.2779 -179.9643 0.2772 0.1047 -179.6538 -179.4301 0.0188 0.5007 179.9496 179.9761 -0.1377 -0.602 179.2842 179.6956 -0.5685 -0.5449 179.1909 179.7157 -0.2172 -0.1715 179.8956 -179.8014 0.3618 0.4627 -179.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12830 LenP2D= 40293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.31D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 75 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00220 0.00234 0.00405 0.00654 0.00917 0.01401 0.01481 0.01647 0.01747 0.02013 0.02040 0.02051 0.02068 0.02091 0.02112 0.02189 0.02210 0.02297 0.02385 0.02458 0.02645 0.03373 0.03683 0.04065 0.04197 0.04652 0.04961 0.05198 0.05433 0.06082 0.06636 0.07052 0.08026 0.08417 0.09234 0.09337 0.11460 0.11688 0.12560 0.13890 0.14174 0.14454 0.14807 0.15890 0.15941 0.15994 0.16043 0.16127 0.18997 0.19220 0.21038 0.21478 0.22245 0.22350 0.23074 0.23347 0.23388 0.23481 0.23765 0.24224 0.25007 0.25029 0.25070 0.25344 0.26510 0.27088 0.29097 0.29643 0.30757 0.31827 0.32093 0.32111 0.32246 0.32393 0.32652 0.32895 0.32966 0.33029 0.33470 0.33598 0.34006 0.34020 0.34091 0.34647 0.35037 0.36438 0.36945 0.38298 0.39953 0.41490 0.42671 0.43667 0.44028 0.44499 0.44895 0.46140 0.46975 0.49326 0.51553 0.52506 0.53036 0.54295 0.56864 0.58617 0.64202 1.00433 1.29686 RFO step: Lambda=-5.85574298D-08. 1 2 0.00128583 0.00000066 0.00000024 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 R36 R37 R38 R39 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 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 2.65265 2.65842 2.62898 2.85329 2.64344 2.81669 2.36959 2.36454 2.57949 2.57770 2.58177 2.57967 2.90968 2.87297 2.09031 2.08635 2.87396 2.09185 2.08160 2.85633 2.08488 2.07968 2.86271 2.08359 2.09153 2.68106 2.68205 2.67396 2.68674 2.65127 2.06794 2.65374 2.06935 2.07199 2.06825 2.66392 2.65813 2.06911 2.06909 2.02919 2.04271 2.05432 2.06443 1.94941 1.92398 1.94053 1.88121 1.90079 1.86500 1.94267 1.90342 1.95223 1.88527 1.90123 1.87669 2.15296 1.93591 2.19426 2.16234 1.92682 2.19392 1.94741 1.88611 1.79421 1.94941 1.94791 1.93222 1.91404 1.85396 1.88475 1.94531 1.94955 1.91282 2.11808 2.10260 2.06246 2.10232 2.11761 2.06293 2.04681 2.11935 2.11693 2.05393 2.13130 2.09794 2.16323 2.01855 2.10140 2.15275 2.01975 2.11050 2.08406 2.07729 2.12183 2.07859 2.08613 2.11845 2.11767 2.05463 2.11088 2.11377 2.05614 2.11327 -0.02514 3.10616 1.52407 -0.62563 -2.66940 -0.07595 3.08025 -2.01845 2.16040 0.10964 -0.00352 3.13912 -0.00313 3.14087 0.00162 -3.11956 0.00804 -3.13680 1.12872 -3.07616 -1.00262 -0.96222 1.11608 -3.09356 -3.02721 -0.94891 1.12464 2.99278 -0.15941 -1.17447 1.95653 0.84279 -2.30940 -2.56361 0.59291 1.63047 -1.49619 -0.40301 2.75351 -1.53274 1.61926 0.58051 -2.55068 2.75401 -0.37717 -2.40563 0.76387 -0.35765 2.81185 1.78869 -1.32500 -3.14055 0.01582 -0.00913 -3.13594 3.14135 -0.00134 0.00984 -3.13285 -3.10077 0.04288 0.01377 -3.12576 3.10155 -0.06148 -0.01275 3.10740 -3.13989 0.00308 -0.01305 3.12992 -3.14008 -0.00486 -0.00050 3.13472 -3.13692 0.00219 0.00330 -3.14077 3.12874 -0.00950 -0.00645 3.13849 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00014 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00005 0.00006 0.00007 0.00001 0.00006 0.00000 0.00003 -0.00002 0.00002 -0.00003 -0.00014 -0.00006 -0.00008 -0.00001 -0.00008 -0.00006 0.00005 0.00006 -0.00001 0.00001 0.00008 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00011 -0.00006 0.00000 0.00001 -0.00003 -0.00006 0.00001 0.00004 -0.00002 0.00006 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00003 0.00008 0.00000 0.00002 0.00001 -0.00005 -0.00005 0.00004 -0.00004 0.00000 -0.00006 0.00006 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00007 0.00002 0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00033 0.00068 -0.00035 -0.00030 -0.00032 -0.00009 -0.00023 0.00035 0.00030 0.00035 0.00013 -0.00012 -0.00009 -0.00008 0.00003 0.00000 0.00005 0.00002 0.00024 0.00024 0.00030 0.00024 0.00024 0.00030 0.00020 0.00020 0.00026 -0.00070 -0.00034 -0.00076 -0.00041 -0.00067 -0.00032 0.00031 0.00017 0.00031 0.00017 0.00025 0.00011 0.00024 0.00020 0.00020 0.00016 0.00026 0.00022 -0.00045 -0.00039 -0.00040 -0.00033 -0.00049 -0.00043 -0.00007 -0.00004 -0.00003 0.00000 -0.00003 0.00023 -0.00007 0.00019 0.00012 0.00015 0.00006 0.00009 -0.00015 -0.00011 -0.00009 -0.00005 0.00009 0.00007 0.00006 0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00011 -0.00009 -0.00007 -0.00005 2.65257 2.65835 2.62903 2.85336 2.64343 2.81670 2.36967 2.36455 2.57950 2.57766 2.58177 2.57965 2.90967 2.87298 2.09029 2.08635 2.87400 2.09186 2.08158 2.85634 2.08488 2.07967 2.86266 2.08360 2.09153 2.68102 2.68204 2.67395 2.68672 2.65130 2.06795 2.65375 2.06937 2.07199 2.06825 2.66394 2.65813 2.06912 2.06909 2.02908 2.04265 2.05432 2.06444 1.94937 1.92392 1.94054 1.88126 1.90078 1.86506 1.94265 1.90343 1.95222 1.88528 1.90120 1.87674 2.15293 1.93589 2.19432 2.16235 1.92687 2.19387 1.94736 1.88611 1.79419 1.94940 1.94795 1.93225 1.91412 1.85397 1.88477 1.94531 1.94950 1.91277 2.11812 2.10256 2.06246 2.10226 2.11767 2.06293 2.04685 2.11930 2.11694 2.05397 2.13129 2.09792 2.16322 2.01856 2.10140 2.15273 2.01978 2.11049 2.08410 2.07733 2.12176 2.07861 2.08616 2.11840 2.11771 2.05461 2.11086 2.11379 2.05612 2.11327 -0.02480 3.10684 1.52372 -0.62594 -2.66973 -0.07604 3.08002 -2.01810 2.16069 0.10999 -0.00340 3.13900 -0.00322 3.14078 0.00166 -3.11956 0.00808 -3.13678 1.12896 -3.07592 -1.00232 -0.96197 1.11632 -3.09326 -3.02700 -0.94871 1.12490 2.99208 -0.15976 -1.17523 1.95612 0.84211 -2.30972 -2.56330 0.59308 1.63078 -1.49603 -0.40276 2.75362 -1.53250 1.61946 0.58070 -2.55052 2.75427 -0.37696 -2.40609 0.76348 -0.35805 2.81151 1.78820 -1.32543 -3.14062 0.01578 -0.00916 -3.13595 3.14132 -0.00111 0.00977 -3.13266 -3.10065 0.04303 0.01383 -3.12567 3.10140 -0.06159 -0.01284 3.10736 -3.13980 0.00315 -0.01299 3.12996 -3.14002 -0.00484 -0.00047 3.13471 -3.13695 0.00216 0.00329 -3.14079 3.12863 -0.00959 -0.00652 3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000016 0.004712 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.262236e-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 R36 R37 R38 R39 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 24 21 22 11 13 12 14 11 12 19 23 20 24 10 11 25 26 12 27 28 15 29 30 16 31 32 17 19 18 20 21 33 22 34 35 36 23 24 37 38 1.4037 1.4068 1.3912 1.5099 1.3988 1.4905 1.2539 1.2513 1.365 1.3641 1.3662 1.3651 1.5397 1.5203 1.1061 1.104 1.5208 1.107 1.1015 1.5115 1.1033 1.1005 1.5149 1.1026 1.1068 1.4188 1.4193 1.415 1.4218 1.403 1.0943 1.4043 1.0951 1.0965 1.0945 1.4097 1.4066 1.0949 1.0949 -DE/DX = 0.0|-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 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 11 12 19 20 10 10 10 11 11 25 9 9 9 12 12 27 3 3 5 4 4 6 3 3 3 15 15 29 4 4 4 16 16 31 13 13 17 14 14 18 15 15 21 16 16 22 7 7 15 8 8 16 1 1 17 2 2 18 7 7 21 8 8 22 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 14 23 24 11 25 26 25 26 26 12 27 28 27 28 28 5 9 9 6 10 10 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 21 33 33 22 34 34 15 35 35 16 36 36 17 23 23 18 24 24 21 37 37 22 38 38 116.2638 117.0388 117.7038 118.2831 111.6928 110.2358 111.1842 107.7855 108.9074 106.8566 111.3069 109.0577 111.8548 108.018 108.9322 107.5263 123.3558 110.9192 125.7221 123.8932 110.3989 125.7021 111.5781 108.0664 102.8005 111.6929 111.6069 110.708 109.6665 106.2243 107.9882 111.4579 111.7012 109.5967 121.3569 120.4699 118.1705 120.4539 121.3301 118.1974 117.2735 121.4299 121.2911 117.6818 122.1148 120.2033 123.9442 115.6546 120.4012 123.3434 115.7232 120.923 119.4078 119.0201 121.5721 119.0943 119.5264 121.3784 121.3334 117.7219 120.9446 121.1101 117.8081 121.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 23 23 19 19 24 24 20 20 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 9 9 27 27 28 28 3 3 29 29 30 30 4 4 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 33 33 16 16 34 34 1 1 17 17 2 2 18 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 11 11 13 13 13 12 12 14 14 14 19 19 23 23 20 20 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 9 15 29 30 6 10 16 31 32 15 35 21 37 16 36 22 38 12 27 28 12 27 28 12 27 28 3 5 3 5 3 5 4 6 4 6 4 6 17 19 17 19 17 19 18 20 18 20 18 20 21 33 21 33 7 35 7 35 22 34 22 34 8 36 8 36 1 23 1 23 2 24 2 24 7 37 7 37 8 38 8 -1.4401 177.9698 87.3228 -35.8462 -152.9456 -4.3514 176.4853 -115.6487 123.7815 6.2821 -0.2019 179.8582 -0.1795 179.9584 0.093 -178.7374 0.4605 -179.7255 64.6711 -176.2511 -57.4459 -55.131 63.9468 -177.248 -173.4461 -54.3683 64.4369 171.4734 -9.1337 -67.2922 112.1007 48.2882 -132.3189 -146.884 33.9713 93.4191 -85.7257 -23.0908 157.7645 -87.8194 92.7767 33.2606 -146.1432 157.7934 -21.6105 -137.8325 43.7663 -20.4919 161.107 102.4845 -75.9166 -179.9401 0.9065 -0.523 -179.6764 179.9861 -0.0767 0.5636 -179.4992 -177.6612 2.4568 0.7892 -179.0928 177.7056 -3.5227 -0.7305 178.0412 -179.9024 0.1766 -0.7477 179.3313 -179.9132 -0.2783 -0.0288 179.6061 -179.732 0.1257 0.1893 -179.953 179.2637 -0.5442 -0.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.17900639999976 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.932266 0.000000 5.482995 8.789969 0.000000 5.542228 5.788056 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 1.13092 0.86135 1.02481 0.90706 1.40867 1.12901 1.40873 0.48645 0.30848 0.48719 1.13092 0.86136 1.02495 0.90378 1.35674 1.20669 1.38401 0.45099 0.36517 0.47424 1.13239 0.85925 0.95423 0.87743 1.04159 1.17808 1.21386 0.22169 0.32707 0.42294 1.13238 0.85927 0.95154 0.88691 1.22234 0.99302 1.22017 0.40888 0.15544 0.42229 1.13241 0.85923 0.96867 0.84350 1.24409 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0.19850 1.17431 0.81406 0.75193 0.54281 0.88144 0.89833 0.86873 0.15501 0.17847 0.24344 1.17438 0.81410 0.76221 0.53648 0.82303 0.96040 0.81391 0.18313 0.21474 0.19343 1.17436 0.81396 0.75886 0.58810 0.84602 0.92213 0.83312 0.14877 0.21385 0.17975 1.17442 0.81393 0.78350 0.27625 0.91369 0.71686 0.90368 0.02506 0.00423 0.06125 1.17442 0.81398 0.78455 0.26825 0.89044 0.75427 0.88888 -0.00434 0.05032 0.03134 1.17436 0.81415 0.76268 0.53505 0.87748 0.87026 0.86064 0.20199 0.13798 0.20582 1.17435 0.81417 0.76232 0.53191 0.91801 0.84350 0.84897 0.18039 0.16542 0.20339 0.49894 0.24247 0.50397 0.23579 0.50333 0.24385 0.50276 0.23748 0.50660 0.24473 0.51152 0.25716 0.51306 0.25473 0.50109 0.23789 0.49851 0.17115 0.51173 0.21478 0.51549 0.22739 0.50468 0.17939 0.50983 0.22597 0.50983 0.22708 -2.3571 1.5322 -1.0973 3.0179 -144.5851 -131.1607 -135.7463 -3.0347 11.6728 9.3255 -7.4211 6.0033 1.4178 -3.0347 11.6728 9.3255 31.6479 39.1235 -11.9963 -61.5452 -21.0449 -20.2863 -0.1381 5.5790 18.2688 8.1086 -4637.9735 -5621.8857 -792.7258 -506.7826 41.6905 -218.2123 -84.5219 -43.3218 -131.9670 -1657.1150 -818.7302 -1005.6332 -16.3405 139.2938 -113.3579 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 0 322.17900639999976 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.047630 0.000000 5.632560 9.831617 0.000000 7.505394 6.021341 5.373289 0.000000 5.031248 7.525154 2.329402 3.512465 0.000000 8.253803 7.485342 4.463069 2.339777 3.323197 0.000000 3.682997 11.876095 4.590169 8.860930 5.617863 8.739012 0.000000 5.890056 3.687117 6.370911 4.251240 4.143304 5.284572 8.303511 0.000000 6.739914 9.177602 2.399402 3.677150 2.471796 2.927733 6.481683 6.249628 0.000000 7.049165 8.226776 3.755140 2.398487 2.858043 2.469741 7.490869 5.737322 1.539734 0.000000 5.590670 8.674684 1.391195 3.990589 1.253933 3.345953 5.424811 5.380681 1.520311 2.532319 0.000000 7.558249 7.166822 4.365411 1.398846 2.944400 1.251263 8.315995 4.937472 2.526950 1.520833 3.055461 0.000000 4.977832 9.821494 1.509899 6.216993 2.766003 5.412111 3.823651 6.189703 3.803235 4.993797 2.464596 5.381741 0.000000 8.251961 4.966466 6.348163 1.490528 4.341027 2.790626 9.839795 3.833061 4.906898 3.790283 5.015369 2.464573 6.996823 0.000000 3.700037 10.028863 2.498620 6.792667 3.348736 6.446116 2.457876 6.367169 4.559641 5.592627 3.249330 6.165584 1.511506 7.657036 0.000000 7.518764 3.701445 6.576782 2.456901 4.330685 3.837162 9.532171 2.454240 5.588728 4.633086 5.303497 3.475037 6.925134 1.514882 7.411015 0.000000 2.423400 9.053544 3.343388 6.408995 3.212510 6.529401 2.853747 5.456201 4.900531 5.584998 3.560244 6.070485 2.555254 7.211892 1.418753 6.751356 0.000000 8.314249 2.423278 7.950871 3.670003 5.672736 5.140364 10.656948 2.843320 6.986098 5.959292 6.693100 4.810180 8.210257 2.543617 8.614591 1.414998 7.835987 0.000000 4.134744 11.385213 3.376212 8.053689 4.676073 7.660060 1.365008 7.735024 5.478312 6.623623 4.367775 7.369406 2.544534 9.001121 1.419279 8.798278 2.434841 10.001699 0.000000 6.271333 4.145631 5.696021 2.928699 3.398066 3.986568 8.301179 1.366216 5.185223 4.539690 4.542387 3.614560 5.816401 2.560485 6.199703 1.421762 5.474908 2.434094 7.597693 0.000000 1.403723 9.677010 4.557397 7.409679 4.472792 7.782227 2.418213 6.243118 6.002941 6.595482 4.796220 7.201803 3.814764 8.250883 2.409457 7.697469 1.402989 8.671844 2.731721 6.425736 0.000000 7.990842 1.406774 8.429113 4.784975 6.123825 6.197248 10.629214 2.413782 7.800520 6.910369 7.270718 5.864239 8.453199 3.812520 8.706632 2.412576 7.788578 1.404301 10.078716 2.739250 8.501711 0.000000 2.424367 11.086269 5.059235 8.565460 5.520325 8.782732 1.364061 7.640434 6.697299 7.466956 5.588413 8.231734 4.302122 9.496306 2.791833 9.034510 2.454914 10.049659 2.335628 7.780648 1.409686 9.908584 0.000000 6.843384 2.430638 7.727849 5.011159 5.476871 6.247571 9.529935 1.365101 7.475573 6.808231 6.701462 5.907887 7.546483 4.308456 7.685043 2.794557 6.705619 2.451061 9.032485 2.344664 7.370977 1.406623 8.777784 0.000000 7.657615 9.631440 2.699439 4.091145 3.108419 2.679456 7.126547 6.787502 1.106146 2.184615 2.135946 2.743843 4.099019 5.144200 5.123750 5.973223 5.649934 7.373956 6.002766 5.668379 6.838077 8.260009 7.481635 7.997052 0.000000 6.762855 10.063119 2.571580 4.532885 3.220571 3.978426 6.154661 7.098859 1.104049 2.195066 2.148969 3.488852 4.034163 5.864042 4.573627 6.532990 5.013871 7.908267 5.245818 6.098825 5.954262 8.695661 6.455804 8.333582 1.775035 0.000000 7.977220 8.906763 4.553779 2.918575 3.949888 2.950770 8.279428 6.699410 2.170069 1.106959 3.479514 2.140037 5.905890 4.282131 6.510996 5.337664 6.571403 6.585549 7.434256 5.455518 7.520391 7.649107 8.307535 7.688951 2.536466 2.488007 0.000000 6.333799 7.867025 4.036880 2.426592 2.851034 3.298785 7.160534 5.384178 2.201567 1.101533 2.792013 2.147876 5.125393 3.893568 5.435599 4.485277 5.189858 5.735986 6.459368 4.303685 6.040833 6.577158 6.963581 6.421264 3.111616 2.591011 1.781329 0.000000 5.068744 8.973558 2.128430 5.825357 2.441400 5.018787 4.581688 5.355860 4.028455 5.014382 2.573810 5.091441 1.103273 6.401357 2.175927 6.205599 2.739419 7.440917 3.405057 5.050915 4.103501 7.622198 4.843921 6.693631 4.272195 4.521083 6.011630 5.163374 0.000000 5.822373 10.763450 2.056027 7.098327 3.750626 6.017880 4.032278 7.147183 4.417658 5.755355 3.272095 6.143346 1.100520 7.848044 2.172758 7.847469 3.443731 9.141095 2.677104 6.771114 4.563589 9.399241 4.789202 8.493572 4.496105 4.561883 6.581075 6.011798 1.813018 0.000000 9.088173 4.993589 7.310625 2.087037 5.349759 3.543258 10.786468 4.616267 5.664985 4.385934 5.954942 3.172827 8.037219 1.102588 8.663954 2.175456 8.185096 2.672320 9.985239 3.456639 9.162351 4.062441 10.406528 4.845426 5.888216 6.552814 4.651341 4.449787 7.480389 8.890550 0.000000 8.747101 5.515029 6.226795 2.113191 4.419550 2.267368 10.028869 4.260999 4.876946 3.981712 4.987518 2.478967 6.871114 1.106789 7.725391 2.181694 7.448422 3.172421 9.073605 3.003052 8.604908 4.375507 9.811276 4.804916 4.882463 5.913927 4.458303 4.353824 6.224454 7.612311 1.805346 0.000000 2.676165 7.973949 3.432394 5.570965 2.555864 5.839434 3.947928 4.365909 4.634499 5.095690 3.259190 5.368274 2.798838 6.258165 2.197619 5.704190 1.094304 6.760156 3.441846 4.401220 2.181904 6.699955 3.450216 5.628337 5.393597 4.959998 6.146610 4.679025 2.597846 3.822698 7.238036 6.524106 0.000000 9.313534 2.654348 8.753992 4.028692 6.521614 5.523437 11.633353 3.937964 7.567970 6.416450 7.453397 5.223209 9.124858 2.791129 9.579600 2.202010 8.836367 1.095055 10.961076 3.446402 9.674648 2.172197 11.040762 3.440063 7.895971 8.483285 6.891382 6.245433 8.381440 10.038637 2.481755 3.388823 7.773189 0.000000 5.230079 12.203184 3.478010 8.580017 5.211250 7.919478 2.088396 8.535719 5.672152 6.975905 4.693562 7.747799 2.763767 9.542677 2.188964 9.460288 3.437208 10.716917 1.096451 8.308044 3.827620 10.869475 3.307966 9.860713 6.030243 5.370979 7.708667 6.957819 3.735643 2.465115 10.532458 9.515652 4.366053 11.650118 0.000000 5.757303 5.238563 4.602325 2.692905 2.310483 3.378294 7.414557 2.088633 4.200632 3.758997 3.459145 2.996565 4.779573 2.795355 5.234495 2.195122 4.641282 3.437214 6.634404 1.094470 5.709134 3.832744 7.007860 3.313285 4.704631 5.112375 4.767044 3.592815 4.069787 5.738812 3.825853 3.080780 3.613939 4.374434 7.297736 0.000000 2.669302 11.667907 6.118290 9.401797 6.506092 9.767578 2.109281 8.352738 7.652220 8.345599 6.603939 9.151312 5.396706 10.340658 3.886716 9.822870 3.447462 10.767021 3.321555 8.578310 2.184822 10.554629 1.094928 9.409255 8.478631 7.352888 9.151045 7.760548 5.923184 5.857752 11.212432 10.722589 4.357122 11.753989 4.190516 7.872715 0.000000 6.866422 2.680532 8.381037 6.067984 6.207785 7.262007 9.737407 2.111137 8.346996 7.764079 7.456482 6.931344 8.032635 5.403001 8.045600 3.889391 6.986393 3.445559 9.340142 3.329038 7.515760 2.183492 8.905353 1.094915 8.896526 9.168062 8.678078 7.327830 7.165102 8.960806 5.925374 5.874146 5.954378 4.346706 10.210473 4.193495 9.458499 0.000000 0.3002426 0.1162192 0.0894609 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12040 LenP2D= 37313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.36586071147 -1226.29271107458 0.073149636889 -1226.56422208113 -0.271511006557 -1226.59557243426 -0.031350353123 -1226.68452051203 -0.088948077771 -1226.68875821148 -0.004237699448 -1226.68925955440 -0.000501342924 -1226.68934484205 -0.000085287655 -1226.68935378712 -0.000008945067 -1226.68945930072 -0.000105513602 -1226.68946122290 -0.000001922171 -1226.68945986287 0.000001360022 -1226.68946266125 -0.000002798378 -1226.68946270741 -0.000000046158 -1226.68946270992 -0.000000002508 -1226.68946270998 -0.000000000061 -1226.68946271005 -0.000000000070 -1226.68946271010 -0.000000000053 -1226.68946271 18 1.222377565010e+03 -7.002719541534e+03 2.489557973608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. -9.27354953e-01 6.02826458e-01 -4.31729087e-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 9 9 8 8 8 8 7 7 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 0.008358981 -0.056279157 -0.005233777 0.027281314 -0.048162298 -0.018021261 -0.008439760 0.018324558 -0.009479498 0.012277484 0.001536628 -0.011159489 0.006516445 -0.060672678 0.027373937 -0.052032224 -0.006534722 0.045793938 0.005180585 0.007006042 -0.005883424 0.004852335 0.004792552 0.006953098 -0.015018729 0.016250264 0.003021200 -0.000727855 0.004883334 -0.014520440 -0.014428507 0.054111175 -0.022151450 0.039623853 0.012159373 -0.040383014 0.005424566 0.006973044 0.012933837 -0.007476152 -0.006565647 -0.003527579 0.001837456 0.008353861 0.005363524 -0.003742387 -0.003035541 -0.000963660 -0.004057138 -0.007292253 0.005763628 -0.000511125 -0.000091900 -0.000199861 0.001380016 0.004089708 -0.000537931 -0.008611053 0.008909174 0.004201729 -0.002271651 0.040448608 -0.000621866 -0.014095343 0.034269748 0.016971753 0.000465817 0.002224138 -0.000602366 0.000011880 0.001387137 0.000878223 0.004432847 -0.003157968 -0.004152518 0.003382710 -0.007825502 0.003818981 0.000828200 -0.000884263 0.005352998 -0.006500915 -0.001992011 0.005926891 0.002060868 0.000675102 -0.002137837 0.005390502 -0.004755754 0.000428419 0.001266592 -0.006181322 0.004688284 0.001572106 0.001477493 -0.002700027 0.004406164 0.000076854 -0.002228187 0.000147253 -0.002786898 -0.002294875 -0.000315832 -0.000532317 0.001057134 0.003696315 -0.006748129 -0.002831603 -0.001380552 -0.002348679 0.001586275 -0.000785065 -0.002101752 -0.002483184 0.060672678 0.016020196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.71314565611 -1226.71316974323 -0.000024087128 -1226.71316959280 0.000000150430 -1226.71316990936 -0.000000316560 -1226.71316996636 -0.000000056994 -1226.71316997589 -0.000000009533 -1226.71316997621 -0.000000000318 -1226.71316997628 -0.000000000067 -1226.71316997626 0.000000000013 -1226.71316998 9 1.221193009881e+03 -6.737626398160e+03 2.357717064763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.290662 -24.287971 -18.829325 -18.821766 -18.785757 -18.776513 -14.024300 -14.015485 -10.052783 -10.045646 -10.011867 -10.006688 -9.983429 -9.976735 -9.960364 -9.956867 -9.952921 -9.951631 -9.947342 -9.944934 -9.943078 -9.942475 -9.940171 -9.937146 -1.120013 -1.116295 -1.031352 -1.022666 -0.954000 -0.947545 -0.890141 -0.880359 -0.772650 -0.766904 -0.753217 -0.728977 -0.720651 -0.686029 -0.666310 -0.630906 -0.598139 -0.593029 -0.584840 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0.358656 0.362161 0.366841 0.374137 0.376553 0.378762 0.381253 0.386281 0.388948 0.392146 0.405566 0.410688 0.415244 0.422546 0.425815 0.433590 0.438045 0.450277 0.464432 0.473393 0.478213 0.502951 0.510602 0.520883 0.539710 0.550066 0.562822 0.566003 0.569668 0.601599 0.605504 0.611981 0.613872 0.620461 0.627959 0.632489 0.644331 0.655351 0.663937 0.678863 0.717655 0.734893 0.738902 0.755079 0.766156 0.791322 0.808255 0.821027 0.825171 0.829359 0.842790 0.858648 0.867373 0.876617 0.890157 0.894358 0.901457 0.904890 0.914385 0.919899 0.936435 0.942003 0.950696 0.956830 0.966337 0.970796 0.977179 0.999747 1.008552 1.050505 1.068566 1.086868 1.091758 1.094440 1.112849 1.141698 1.146344 1.153416 1.183909 1.196364 1.214068 1.240204 1.252621 1.286192 1.305969 1.321364 1.402966 1.422505 1.449857 1.519619 1.662005 1.691748 1.715199 1.760114 1.914391 1.918798 22.276973 22.282160 22.346882 22.409263 22.460879 22.461981 22.560240 22.562514 22.567391 22.569540 22.591082 22.615268 22.631577 22.637895 22.689972 22.701122 31.491047 31.506111 41.489006 41.497326 41.521678 41.555187 52.972998 52.975758 37.167788 37.167889 29.115408 29.115656 29.116321 29.116883 22.046656 22.046649 15.957177 15.957432 15.956663 15.956910 15.957864 15.957535 15.954480 15.954758 15.954869 15.954473 15.954921 15.953477 15.953719 15.953931 15.955852 15.955846 3.668312 3.671446 2.481250 2.488890 2.809835 2.807625 1.842893 1.837632 1.693700 1.718745 1.591027 1.823467 1.837542 1.714318 1.706628 1.642391 1.675007 1.636537 1.876982 1.876536 1.914040 1.864549 1.530304 1.540842 1.435456 1.378916 1.432423 1.451466 1.930249 2.060769 1.751382 1.846608 1.552397 2.021416 1.494904 1.959731 1.618220 1.831883 1.512239 1.622369 1.447065 1.496453 1.603900 1.500649 1.897530 1.947437 1.852946 1.671745 2.049891 2.240169 2.604999 2.069051 2.139762 2.254456 1.993887 1.785604 1.708859 2.280425 1.817406 2.234672 1.752655 1.955214 1.957648 1.657109 1.667376 1.841002 2.110494 1.801650 2.210748 2.284047 2.579936 2.691028 2.227248 1.539029 1.806324 1.755258 1.407266 1.321347 1.369254 1.600872 1.297248 1.850634 1.788671 1.516144 1.541164 1.364304 1.366185 1.203325 1.376655 1.364398 1.312327 1.657743 1.499594 1.498947 1.865848 1.753695 1.522903 1.744608 1.501005 1.709303 1.402431 1.478467 1.472220 1.291048 1.690385 1.653502 1.280990 1.470788 1.622305 1.342136 1.235090 1.456271 1.766409 1.612066 1.459377 1.562430 1.847012 1.599334 1.753298 1.901265 1.605413 2.057267 2.179491 2.215279 2.465898 2.079748 2.048832 2.246064 2.092494 2.301874 2.304946 1.971382 2.453198 2.134934 2.013717 1.740799 2.129743 1.746562 1.870069 1.645223 1.796928 2.150151 2.244252 2.427959 2.992166 1.884373 2.241337 2.560729 2.723840 2.849400 2.519657 2.919359 3.103013 2.223705 2.279944 2.059538 2.077740 2.125952 2.137171 2.280704 2.270533 2.349685 2.236891 2.221092 2.422296 2.549026 2.415978 2.524452 2.618871 2.693435 2.679162 2.757579 2.718851 2.730100 2.847017 2.839889 2.669382 2.972280 3.116794 3.205886 2.755225 2.901545 2.885618 2.819229 2.923437 2.965409 2.903715 3.048951 2.994304 2.934556 2.954085 2.857014 2.850819 3.059473 2.911440 2.868280 2.766360 2.970467 2.672921 2.876373 3.029710 2.890984 2.950303 2.858660 2.824833 2.810522 2.712608 2.901158 2.882552 2.890715 2.987704 3.609795 3.626375 3.210109 5.040522 5.271740 5.081604 5.398895 6.421562 6.416413 57.406502 57.406408 57.407094 57.401361 57.410455 57.410594 57.397868 57.400139 57.399975 57.400908 57.391654 57.392334 57.388185 57.388778 57.385651 57.385543 80.069493 80.068603 105.850087 105.846805 105.842893 105.839873 135.434939 135.434799 1.221193009881D+03 PT36655.100S 2017-11-19T05:51:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F F O O O O N N 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 -0.152674 -0.158857 -0.228522 -0.252233 -0.221515 -0.198083 0.014454 -0.012260 -0.512640 -0.520672 0.297348 0.275930 -0.502834 -0.469996 0.487723 0.539685 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0.99975 1.00855 1.05050 1.06857 1.08687 1.09176 1.09444 1.11285 1.14170 1.14634 1.15342 1.18391 1.19636 1.21407 1.24020 1.25262 1.28619 1.30597 1.32136 1.40297 1.42250 1.44986 1.51962 1.66200 1.69175 1.71520 1.76011 1.91439 1.91880 22.27697 22.28216 22.34688 22.40926 22.46088 22.46198 22.56024 22.56251 22.56739 22.56954 22.59108 22.61527 22.63158 22.63789 22.68997 22.70112 31.49105 31.50611 41.48901 41.49733 41.52168 41.55519 52.97300 52.97576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29066 -24.28797 -18.82933 -18.82177 -18.78576 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 1.13100 0.86131 1.02772 0.91560 1.36461 1.21969 1.32970 0.47356 0.39910 0.46465 1.13099 0.86131 1.02703 0.91576 1.42337 1.09549 1.39561 0.49899 0.34267 0.50408 1.13244 0.85921 0.95467 0.90382 1.08960 1.15948 1.15494 0.30468 0.32576 0.35984 1.13243 0.85924 0.95288 0.90594 1.25085 0.96831 1.18969 0.46579 0.14400 0.39525 1.13250 0.85917 0.96972 0.87433 1.18675 1.08340 1.11631 0.38857 0.24648 0.40554 1.13253 0.85915 0.97631 0.85559 1.03064 1.29719 1.05008 0.34971 0.45068 0.24085 1.15982 0.83028 0.89603 0.74603 0.94468 1.10881 0.85193 0.09021 0.22039 0.14655 1.15983 0.83027 0.89531 0.75209 1.07763 0.98312 0.84236 0.18043 -0.00597 0.28713 1.17422 0.81421 0.72543 0.65967 0.88016 0.90796 0.90537 0.14280 0.15354 0.15248 1.17422 0.81421 0.72522 0.66198 0.93551 0.85889 0.89906 0.21018 0.07800 0.14902 1.17467 0.81396 0.81197 0.23848 0.84974 0.81199 0.76508 0.07008 0.04016 0.11069 1.17469 0.81395 0.81215 0.23792 0.73828 0.84266 0.83947 0.14620 0.02926 0.07025 1.17439 0.81408 0.74210 0.72610 0.74415 1.00368 0.84824 0.05267 0.23956 0.12713 1.17436 0.81410 0.74039 0.70575 0.92342 0.75951 0.92420 0.13451 0.08188 0.17936 1.17439 0.81402 0.76022 0.36500 0.86376 0.90899 0.81826 -0.05602 -0.21158 0.08974 1.17440 0.81402 0.76226 0.36603 0.89699 0.90912 0.78101 -0.16046 -0.21892 0.18134 1.17437 0.81403 0.75707 0.56110 0.86713 0.95442 0.80218 0.10777 0.20804 0.16242 1.17434 0.81409 0.75278 0.54246 0.91474 0.92819 0.79033 0.18414 0.11651 0.24245 1.17441 0.81410 0.76383 0.53768 0.83709 0.94195 0.80775 0.17720 0.19762 0.20977 1.17439 0.81399 0.76068 0.58620 0.85337 0.97751 0.75888 0.13342 0.21445 0.20311 1.17452 0.81395 0.78111 0.32040 0.88809 0.78789 0.81662 0.00273 -0.04710 0.13227 1.17452 0.81398 0.78175 0.31557 0.96162 0.68300 0.84694 -0.09099 0.00722 0.16818 1.17438 0.81415 0.76438 0.53408 0.90700 0.86556 0.82751 0.18138 0.15643 0.19271 1.17437 0.81417 0.76300 0.52998 0.93999 0.87261 0.79179 0.17605 0.14385 0.22199 0.50150 0.22150 0.50610 0.23039 0.50560 0.24317 0.50642 0.23031 0.50725 0.23996 0.51287 0.25465 0.51354 0.25210 0.50199 0.23289 0.50234 0.18259 0.50889 0.22033 0.51515 0.22685 0.50995 0.17253 0.50988 0.22254 0.51024 0.22544 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 F F O O O O N N 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 -0.186940 -0.195313 -0.244429 -0.264379 -0.262762 -0.242722 0.005257 -0.002201 -0.515839 -0.506301 0.313167 0.295166 -0.472096 -0.437475 0.473232 0.494210 -0.408539 -0.460043 -0.461386 -0.475998 0.329515 0.338210 -0.417591 -0.427787 0.277003 0.263514 0.251229 0.263268 0.252788 0.232479 0.234355 0.265125 0.315073 0.270785 0.258006 0.317522 0.267574 0.264324 0.00000 -1.40275498e+00 6.21775831e-01 -2.14729841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5654 1.5804 -0.5458 3.9380 -138.3729 -144.5727 -134.0776 -0.6995 10.0649 2.4785 0.6348 -5.5650 4.9302 -0.6995 10.0649 2.4785 -31.0929 12.3055 5.0437 -81.4247 -64.7348 -36.3670 7.6788 21.8770 13.3032 3.4995 -5344.5564 -9588.6641 -599.7564 -1462.0435 -33.0147 -1748.8004 -25.1744 -94.7991 -99.4635 -2307.3674 -986.5630 -1444.1912 -102.1894 35.4357 -471.7727 0 -1226.71317 5.617E-9 1.915E-5 0.4719684,-4.1374169,3.6654485,-0.5200749,7.4829832,1.842726 C01 [X(C16H14F2N2O4)] -1.402755 0.6217758 -0.2147298 @ -0.000004902 0.000012488 0.000005838 -0.000001432 0.000021843 -0.000002119 0.000005042 0.000044126 0.000015951 0.000002507 -0.000000387 0.000009347 0.000063197 -0.000123586 0.000002740 -0.000001918 0.000000857 0.000020914 0.000016550 -0.000015987 -0.000005043 -0.000006287 -0.000006978 0.000006181 0.000005795 0.000018586 -0.000001734 0.000002234 0.000001458 -0.000002441 -0.000080542 0.000050423 -0.000011006 -0.000011876 -0.000004239 -0.000021422 0.000005434 -0.000002748 0.000013407 0.000018368 -0.000005439 -0.000009442 0.000014367 -0.000025304 -0.000011198 -0.000002567 0.000012228 0.000011387 -0.000019361 0.000028646 0.000015707 0.000006902 0.000015330 0.000009793 -0.000010518 0.000000540 -0.000007655 0.000009539 -0.000007583 -0.000023502 0.000023979 -0.000016987 -0.000024457 0.000002329 -0.000029123 -0.000007115 -0.000019133 0.000013812 0.000009001 -0.000008388 0.000013919 0.000002377 0.000001187 -0.000006794 0.000000102 0.000001456 0.000000020 -0.000000764 -0.000002498 0.000003767 0.000003444 0.000000181 0.000000699 0.000005177 0.000004276 0.000000908 -0.000004325 -0.000002731 0.000001220 0.000000473 -0.000004233 -0.000001940 0.000002450 -0.000000483 -0.000000827 -0.000000531 -0.000001561 0.000004596 -0.000000504 -0.000001247 -0.000002503 -0.000003091 0.000001409 -0.000001553 0.000003599 -0.000007594 0.000004380 0.000003316 0.000000726 0.000000801 -0.000002464 0.000001794 0.000001331 -0.000002392 322.17900639999976 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211861 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14F2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.17900639999976 0 1 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11454.inp" -scrdir="/scratch/" chk=000211861-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 000211861 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 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 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 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 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000042 0.085148 0.027912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.995935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.0031540795 268 632 268 87 87 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 38 38 38 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 0 322.17900639999976 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.047630 0.000000 5.632561 9.831617 0.000000 7.505394 6.021342 5.373290 0.000000 5.031249 7.525154 2.329402 3.512465 0.000000 8.253803 7.485342 4.463069 2.339777 3.323197 0.000000 3.682997 11.876094 4.590170 8.860930 5.617863 8.739012 0.000000 5.890056 3.687116 6.370912 4.251241 4.143304 5.284572 8.303511 0.000000 6.739915 9.177602 2.399402 3.677151 2.471796 2.927733 6.481683 6.249629 0.000000 7.049165 8.226775 3.755140 2.398486 2.858043 2.469741 7.490869 5.737321 1.539735 0.000000 5.590670 8.674684 1.391195 3.990589 1.253933 3.345953 5.424810 5.380681 1.520311 2.532319 0.000000 7.558250 7.166822 4.365412 1.398846 2.944400 1.251263 8.315996 4.937472 2.526950 1.520833 3.055462 0.000000 4.977833 9.821494 1.509899 6.216994 2.766003 5.412111 3.823651 6.189703 3.803235 4.993798 2.464596 5.381741 0.000000 8.251961 4.966465 6.348163 1.490529 4.341027 2.790626 9.839795 3.833061 4.906898 3.790283 5.015369 2.464572 6.996823 0.000000 3.700037 10.028862 2.498621 6.792667 3.348736 6.446115 2.457876 6.367169 4.559641 5.592628 3.249330 6.165584 1.511505 7.657036 0.000000 7.518765 3.701444 6.576782 2.456902 4.330686 3.837162 9.532171 2.454239 5.588729 4.633086 5.303497 3.475037 6.925134 1.514882 7.411015 0.000000 2.423400 9.053544 3.343389 6.408995 3.212511 6.529401 2.853747 5.456201 4.900532 5.584999 3.560244 6.070486 2.555254 7.211892 1.418753 6.751357 0.000000 8.314249 2.423278 7.950871 3.670003 5.672736 5.140364 10.656948 2.843320 6.986098 5.959291 6.693100 4.810180 8.210257 2.543617 8.614591 1.414998 7.835987 0.000000 4.134745 11.385212 3.376212 8.053689 4.676073 7.660060 1.365009 7.735024 5.478312 6.623623 4.367774 7.369406 2.544534 9.001121 1.419280 8.798278 2.434841 10.001699 0.000000 6.271333 4.145631 5.696021 2.928700 3.398066 3.986568 8.301179 1.366216 5.185223 4.539689 4.542386 3.614560 5.816401 2.560485 6.199703 1.421762 5.474908 2.434094 7.597693 0.000000 1.403723 9.677010 4.557397 7.409679 4.472793 7.782227 2.418213 6.243118 6.002941 6.595482 4.796220 7.201803 3.814764 8.250883 2.409457 7.697470 1.402989 8.671845 2.731721 6.425736 0.000000 7.990842 1.406774 8.429113 4.784975 6.123825 6.197248 10.629214 2.413781 7.800519 6.910368 7.270718 5.864238 8.453199 3.812519 8.706631 2.412575 7.788578 1.404301 10.078715 2.739250 8.501711 0.000000 2.424367 11.086268 5.059235 8.565460 5.520324 8.782732 1.364060 7.640434 6.697299 7.466956 5.588412 8.231734 4.302121 9.496306 2.791833 9.034510 2.454913 10.049659 2.335627 7.780648 1.409686 9.908584 0.000000 6.843385 2.430638 7.727849 5.011159 5.476871 6.247571 9.529935 1.365101 7.475573 6.808230 6.701462 5.907886 7.546484 4.308456 7.685042 2.794556 6.705619 2.451060 9.032485 2.344664 7.370977 1.406622 8.777784 0.000000 7.657615 9.631441 2.699438 4.091146 3.108418 2.679456 7.126547 6.787503 1.106146 2.184615 2.135946 2.743844 4.099019 5.144200 5.123749 5.973224 5.649935 7.373956 6.002766 5.668379 6.838077 8.260009 7.481635 7.997052 0.000000 6.762855 10.063119 2.571580 4.532885 3.220570 3.978426 6.154661 7.098859 1.104049 2.195067 2.148969 3.488852 4.034163 5.864042 4.573627 6.532991 5.013871 7.908267 5.245818 6.098825 5.954262 8.695660 6.455803 8.333582 1.775035 0.000000 7.977220 8.906762 4.553779 2.918574 3.949888 2.950770 8.279429 6.699410 2.170070 1.106960 3.479514 2.140037 5.905890 4.282131 6.510996 5.337664 6.571404 6.585549 7.434256 5.455518 7.520392 7.649106 8.307535 7.688950 2.536467 2.488007 0.000000 6.333799 7.867025 4.036881 2.426592 2.851034 3.298785 7.160534 5.384179 2.201568 1.101533 2.792013 2.147877 5.125393 3.893569 5.435599 4.485278 5.189859 5.735986 6.459368 4.303685 6.040833 6.577158 6.963580 6.421264 3.111616 2.591011 1.781329 0.000000 5.068745 8.973557 2.128430 5.825357 2.441400 5.018787 4.581688 5.355860 4.028455 5.014382 2.573810 5.091441 1.103273 6.401356 2.175927 6.205599 2.739419 7.440916 3.405058 5.050914 4.103501 7.622197 4.843921 6.693631 4.272195 4.521083 6.011630 5.163374 0.000000 5.822374 10.763450 2.056027 7.098327 3.750626 6.017880 4.032278 7.147184 4.417658 5.755355 3.272095 6.143346 1.100520 7.848044 2.172758 7.847469 3.443731 9.141095 2.677104 6.771114 4.563588 9.399241 4.789202 8.493572 4.496105 4.561882 6.581075 6.011798 1.813018 0.000000 9.088174 4.993588 7.310626 2.087037 5.349759 3.543258 10.786468 4.616267 5.664985 4.385933 5.954943 3.172827 8.037220 1.102589 8.663954 2.175456 8.185097 2.672320 9.985239 3.456640 9.162351 4.062440 10.406528 4.845426 5.888216 6.552814 4.651341 4.449788 7.480389 8.890550 0.000000 8.747102 5.515028 6.226795 2.113192 4.419550 2.267368 10.028870 4.260999 4.876946 3.981712 4.987519 2.478967 6.871115 1.106788 7.725391 2.181694 7.448423 3.172420 9.073605 3.003052 8.604908 4.375506 9.811276 4.804915 4.882464 5.913928 4.458303 4.353825 6.224453 7.612311 1.805346 0.000000 2.676166 7.973948 3.432395 5.570965 2.555865 5.839434 3.947928 4.365908 4.634499 5.095690 3.259189 5.368274 2.798838 6.258165 2.197619 5.704190 1.094305 6.760156 3.441847 4.401220 2.181905 6.699955 3.450216 5.628337 5.393597 4.959998 6.146610 4.679026 2.597846 3.822698 7.238036 6.524106 0.000000 9.313535 2.654348 8.753992 4.028693 6.521615 5.523438 11.633354 3.937964 7.567970 6.416450 7.453398 5.223209 9.124858 2.791129 9.579600 2.202010 8.836367 1.095055 10.961076 3.446403 9.674649 2.172196 11.040762 3.440062 7.895972 8.483286 6.891383 6.245434 8.381440 10.038637 2.481756 3.388823 7.773189 0.000000 5.230080 12.203184 3.478010 8.580017 5.211250 7.919478 2.088397 8.535719 5.672152 6.975905 4.693562 7.747799 2.763767 9.542677 2.188964 9.460288 3.437208 10.716917 1.096451 8.308044 3.827620 10.869475 3.307965 9.860713 6.030243 5.370978 7.708667 6.957818 3.735644 2.465115 10.532459 9.515652 4.366054 11.650118 0.000000 5.757304 5.238562 4.602326 2.692906 2.310483 3.378294 7.414557 2.088633 4.200632 3.758996 3.459145 2.996565 4.779574 2.795355 5.234495 2.195122 4.641282 3.437214 6.634404 1.094470 5.709134 3.832743 7.007860 3.313285 4.704631 5.112375 4.767044 3.592815 4.069786 5.738813 3.825853 3.080780 3.613939 4.374434 7.297736 0.000000 2.669302 11.667906 6.118289 9.401796 6.506092 9.767577 2.109280 8.352738 7.652219 8.345599 6.603938 9.151312 5.396705 10.340657 3.886715 9.822870 3.447461 10.767021 3.321555 8.578309 2.184821 10.554628 1.094928 9.409254 8.478631 7.352887 9.151044 7.760547 5.923183 5.857751 11.212432 10.722589 4.357121 11.753989 4.190516 7.872714 0.000000 6.866422 2.680531 8.381038 6.067984 6.207785 7.262007 9.737408 2.111137 8.346996 7.764079 7.456482 6.931344 8.032635 5.403001 8.045600 3.889391 6.986393 3.445559 9.340142 3.329039 7.515761 2.183492 8.905353 1.094915 8.896527 9.168062 8.678078 7.327830 7.165102 8.960807 5.925374 5.874146 5.954378 4.346706 10.210474 4.193495 9.458499 0.000000 C16H14F2N2O4 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 0 322.17900639999976 AuxInfo=1/0/N:9,10,17,18,19,20,23,24,13,14,15,16,21,22,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1/rA:38FFOOO1O1N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s3;s4;s13;s14;s15;s16;s7s15;s8s16;s1s17;s2s18;s7s21;s8s22;s9;s9;s10;s10;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002426 0.1162192 0.0894609 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= 14878 NPrTT= 77574 LenC2= 12040 LenP2D= 37313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.39007758182 -1226.24398524992 0.146092331897 -1226.56990524028 -0.325919990358 -1226.63348925079 -0.063584010511 -1226.70790324172 -0.074413990925 -1226.71256817080 -0.004664929081 -1226.71301885300 -0.000450682203 -1226.71310619239 -0.000087339392 -1226.71311848983 -0.000012297436 -1226.71313590916 -0.000017419326 -1226.71313704160 -0.000001132444 -1226.71313269301 0.000004348589 -1226.71313926517 -0.000006572158 -1226.71313944524 -0.000000180070 -1226.71313944758 -0.000000002343 -1226.71313944761 -0.000000000025 -1226.71313944768 -0.000000000076 -1226.71313944767 0.000000000013 -1226.71313945 18 1.221193179301e+03 -6.737626715054e+03 2.357717242226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 680000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.90D+02 9.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.86D+02 2.30D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.23D+00 8.10D-02. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.38D-04 3.07D-03. 99 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.74D-07 5.40D-05. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.90D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.99D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.425 -12.599 215.252 5.701 -9.502 127.212 423.947 -44.613 404.288 20.612 -45.295 238.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4526.100S 2017-11-19T06:10:02.000+01:00 -24.29066 -24.28797 -18.82934 -18.82176 -18.78576 -18.77651 -14.02429 -14.01548 -10.05279 -10.04564 -10.01186 -10.00669 -9.98343 -9.97673 -9.96035 -9.95686 -9.95291 -9.95163 -9.94733 -9.94493 -9.94307 -9.94246 -9.94018 -9.93715 -1.12001 -1.11629 -1.03136 -1.02266 -0.95400 -0.94754 -0.89014 -0.88035 -0.77265 -0.76690 -0.75322 -0.72898 -0.72065 -0.68603 -0.66631 -0.63091 -0.59814 -0.59302 -0.58484 -0.57188 -0.53208 -0.51696 -0.49428 -0.49104 -0.48937 -0.47845 -0.47643 -0.47087 -0.46861 -0.46206 -0.43914 -0.43784 -0.43172 -0.42019 -0.41437 -0.41228 -0.40881 -0.40751 -0.38939 -0.38671 -0.38469 -0.37879 -0.37114 -0.36647 -0.35860 -0.35475 -0.35224 -0.34376 -0.34277 -0.33767 -0.33309 -0.32490 -0.31853 -0.28554 -0.27751 -0.27670 -0.26819 -0.25542 -0.25000 -0.24879 -0.23876 -0.22307 -0.21329 -0.08901 -0.07819 -0.07178 -0.06909 -0.06220 -0.05776 0.02820 0.03192 0.03385 0.03820 0.06679 0.07154 0.07360 0.08760 0.09462 0.09703 0.10745 0.11414 0.12000 0.12542 0.13177 0.13720 0.13985 0.14155 0.14687 0.15259 0.15618 0.15986 0.16424 0.16607 0.17024 0.17964 0.18499 0.18940 0.19839 0.21891 0.22368 0.23029 0.23404 0.23706 0.24022 0.24747 0.25557 0.26167 0.26422 0.27214 0.27630 0.27754 0.28193 0.28883 0.30252 0.30738 0.31623 0.32370 0.32679 0.32960 0.33497 0.34302 0.34799 0.35110 0.35233 0.35866 0.36213 0.36683 0.37415 0.37656 0.37879 0.38128 0.38633 0.38897 0.39216 0.40557 0.41068 0.41525 0.42256 0.42581 0.43358 0.43803 0.45026 0.46442 0.47336 0.47821 0.50292 0.51061 0.52083 0.53970 0.55007 0.56282 0.56601 0.56967 0.60163 0.60553 0.61199 0.61389 0.62051 0.62792 0.63246 0.64432 0.65533 0.66391 0.67889 0.71769 0.73493 0.73895 0.75511 0.76617 0.79134 0.80826 0.82105 0.82517 0.82940 0.84279 0.85866 0.86735 0.87662 0.89016 0.89437 0.90147 0.90489 0.91439 0.91990 0.93643 0.94200 0.95070 0.95683 0.96635 0.97079 0.97718 0.99975 1.00855 1.05053 1.06857 1.08688 1.09177 1.09447 1.11283 1.14172 1.14636 1.15341 1.18393 1.19638 1.21407 1.24021 1.25262 1.28617 1.30595 1.32137 1.40296 1.42250 1.44991 1.51964 1.66199 1.69172 1.71520 1.76011 1.91437 1.91879 22.27698 22.28216 22.34688 22.40926 22.46088 22.46199 22.56024 22.56252 22.56739 22.56954 22.59108 22.61527 22.63158 22.63790 22.68998 22.70113 31.49106 31.50612 41.48901 41.49731 41.52168 41.55519 52.97299 52.97576 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 F F O O O O N N 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 -0.186942 -0.195310 -0.244400 -0.264382 -0.262758 -0.242686 0.005203 -0.002228 -0.515773 -0.506449 0.313049 0.295183 -0.472099 -0.437496 0.473334 0.494311 -0.408605 -0.460055 -0.461387 -0.475926 0.329465 0.338207 -0.417479 -0.427784 0.277030 0.263509 0.251262 0.263304 0.252802 0.232473 0.234310 0.265134 0.315049 0.270768 0.258011 0.317485 0.267552 0.264317 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 F F O O O O N N C C C C C C C C C C C C C C C C -0.186942 -0.195310 -0.244400 -0.264382 -0.262758 -0.242686 0.005203 -0.002228 0.024765 0.008117 0.313049 0.295183 0.013177 0.061949 0.473334 0.494311 -0.093557 -0.189287 -0.203376 -0.158440 0.329465 0.338207 -0.149927 -0.163466 0.00000 1.70999405e-01 1.52494064e+00 2.14204100e-01 2.36425272e+02 -1.25989485e+01 2.15251790e+02 5.70129121e+00 -9.50247497e+00 1.27211839e+02 -6.3275 -4.3026 0.0004 0.0009 0.0011 1.3631 8.5356 18.8553 23.1265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5862 18.7814 23.0867 26.2474 36.4965 46.6446 53.8635 68.2614 103.7131 145.2936 165.6709 176.1094 191.3069 218.9389 221.0729 224.0085 243.5227 257.5585 283.3280 299.2330 347.9793 376.7059 410.2762 429.0420 445.7134 466.5839 493.3006 508.7263 513.4100 522.5050 528.9348 533.7654 565.0048 608.4079 621.8142 640.2473 662.1556 701.3592 704.1870 721.5222 732.1662 788.7266 801.8047 870.6228 879.7231 892.5368 895.0661 904.9358 926.6158 931.6198 938.9745 948.1254 949.1534 962.7530 988.0010 994.4677 1003.4174 1007.7598 1025.8732 1061.7861 1114.2857 1130.5168 1132.7251 1139.5461 1141.4577 1146.2761 1189.0646 1222.1157 1230.2145 1236.7823 1253.7804 1254.2068 1303.5974 1313.4497 1318.2250 1324.1731 1339.3432 1342.3337 1359.4783 1362.5621 1422.9681 1423.4566 1428.5929 1442.3332 1442.6101 1452.3169 1460.2287 1465.0698 1554.5205 1556.3854 1589.3285 1593.2516 1629.8507 1648.2119 3005.1809 3011.6817 3019.2931 3043.5569 3076.2840 3082.9155 3098.0189 3122.3040 3132.4376 3154.7183 3155.3952 3157.3288 3159.6414 3172.4238 9.3743 6.4160 7.6416 6.8419 8.2424 5.5701 11.0593 5.9838 10.5874 5.4151 6.6150 4.3296 3.9904 4.7712 4.5632 4.5921 5.1447 3.9939 3.9344 3.4430 4.2088 5.5473 3.6382 3.3601 4.2999 4.6181 3.7957 7.4827 7.3442 4.9481 4.2475 3.4645 3.8406 5.9482 6.4548 5.3808 4.5046 3.8047 3.9559 3.4307 3.3153 3.9223 4.1431 3.7579 1.7675 1.4814 1.7129 3.6940 1.6591 1.4935 2.6226 2.0980 2.0490 3.3731 2.0957 2.3282 5.1980 4.1560 2.1682 2.9402 3.2625 2.5484 2.4062 1.8953 2.3207 1.9356 1.3086 1.3097 1.2469 1.2260 2.2470 1.9498 4.1880 1.2781 7.1743 1.5984 1.4339 1.4085 1.6705 1.5152 2.7216 2.4780 1.1134 1.7431 1.3693 2.2401 1.1144 1.0999 6.4158 6.3005 6.5072 6.0394 8.9800 9.3537 1.0599 1.0628 1.0641 1.0595 1.0986 1.1035 1.0970 1.1070 1.0919 1.0911 1.0931 1.0933 1.0958 1.0946 0.0002 0.0013 0.0024 0.0028 0.0065 0.0071 0.0189 0.0164 0.0671 0.0674 0.1070 0.0791 0.0860 0.1347 0.1314 0.1358 0.1798 0.1561 0.1861 0.1816 0.3003 0.4638 0.3608 0.3644 0.5033 0.5923 0.5442 1.1410 1.1406 0.7959 0.7002 0.5816 0.7224 1.2973 1.4705 1.2995 1.1637 1.1027 1.1558 1.0523 1.0471 1.4376 1.5693 1.6782 0.8059 0.6953 0.8085 1.7823 0.8393 0.7637 1.3623 1.1112 1.0876 1.8421 1.2053 1.3566 3.0836 2.4868 1.3444 1.9530 2.3867 1.9190 1.8190 1.4501 1.7815 1.4984 1.0901 1.1525 1.1118 1.1049 2.0811 1.8071 4.1932 1.2991 7.3452 1.6513 1.5154 1.4953 1.8190 1.6574 3.2468 2.9583 1.3388 2.1366 1.6789 2.7838 1.4000 1.3910 9.1347 8.9921 9.6843 9.0325 14.0547 14.9714 5.6397 5.6797 5.7152 5.7824 6.1257 6.1792 6.2034 6.3582 6.3127 6.3978 6.4126 6.4216 6.4455 6.4907 0.0743 0.4265 0.3664 0.1911 0.5488 1.8338 2.1347 0.3963 2.5113 0.5649 3.2706 4.7817 6.0081 0.5968 2.6468 1.5310 7.4920 6.5108 3.3116 3.3255 30.8688 4.8920 22.5744 0.9366 0.9887 2.1832 0.3380 13.4021 14.6664 1.2115 4.4831 3.3201 1.1183 3.6166 2.1015 2.8374 0.3391 19.4000 18.1386 17.4865 32.3025 21.9058 15.5483 76.3941 52.5624 9.7103 8.2192 37.5987 9.9368 0.5766 7.8696 6.3787 28.2425 20.3622 10.4594 17.1076 6.6292 4.0391 7.8239 49.3667 492.6173 1.7749 3.6861 50.0709 131.7242 52.4082 49.8370 18.2864 30.6113 21.1880 53.7960 32.4558 1.9300 0.5223 3.9333 1.8990 15.9484 32.1362 57.4957 39.1177 36.7018 157.1438 32.1825 9.6703 27.0399 4.8191 16.3201 22.2644 16.3497 13.2464 17.4607 28.4937 193.4120 148.4576 30.7205 11.7364 4.5090 22.3516 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