Gaussian 09 GINC-KIMIK2035 CBGUSER 000243162 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.27880319999974 0 1 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30564.inp" -scrdir="/scratch/" chk=000243162.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243162 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 32 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 18 18 18 19 19 20 21 21 22 22 23 23 24 16 18 20 10 13 15 14 15 13 17 16 17 17 40 41 9 10 25 26 11 12 27 28 29 30 31 32 33 34 35 14 16 36 19 37 38 20 21 22 23 39 24 42 24 43 44 1.743 1.8264 1.3342 1.4757 1.3937 1.437 1.4036 1.3357 1.3699 1.3781 1.3452 1.4066 1.3888 1.0095 1.0097 1.5434 1.5348 1.1098 1.1076 1.5332 1.5325 1.1222 1.1133 1.1179 1.0951 1.0963 1.095 1.0958 1.0961 1.0951 1.4519 1.4104 1.0806 1.4868 1.1089 1.1102 1.4064 1.406 1.3977 1.3969 1.0914 1.3969 1.0892 1.3995 1.0892 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 10 10 13 14 13 16 17 17 40 9 9 9 10 10 25 8 8 8 11 11 12 3 3 3 8 8 28 9 9 9 30 30 31 9 9 9 33 33 34 3 3 5 4 4 13 3 3 4 1 1 6 5 5 6 1 1 1 19 19 37 18 18 20 2 2 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 15 15 15 17 17 40 41 41 10 25 26 25 26 26 11 12 27 12 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 14 14 13 16 16 4 36 36 6 14 14 6 7 7 19 37 38 37 38 38 20 21 21 19 22 22 23 39 39 24 42 42 24 43 43 23 44 44 103.804 126.7018 126.9802 106.1413 105.929 113.0702 118.1661 118.3695 118.3602 116.7762 113.1402 109.2497 109.3028 109.3039 110.0956 105.4594 111.7659 111.8287 106.5421 110.9006 107.7626 107.7765 110.9731 108.7213 108.4555 110.9813 110.303 107.2936 111.5686 110.9975 112.125 107.328 107.6142 106.9527 111.1244 111.485 112.1966 107.4271 107.0388 107.3097 129.6063 105.7313 124.6586 109.7783 133.7308 116.4904 112.4067 121.3246 126.2637 119.5422 119.4122 121.0446 126.5258 117.4399 115.9935 104.0523 110.3868 110.3869 114.0817 112.7854 105.2452 122.6131 120.3848 117.0013 119.2876 117.5343 123.1776 120.8898 119.4108 119.6986 118.247 120.9417 120.8109 120.4944 119.6846 119.8207 120.1896 119.768 120.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 18 18 16 16 16 13 13 13 15 15 15 10 10 15 15 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 40 40 41 41 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 3 3 5 5 4 4 13 13 1 1 37 37 38 38 18 18 21 21 18 18 20 20 2 2 19 19 19 19 39 39 20 20 42 42 21 21 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 18 18 18 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 15 15 13 13 17 17 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 14 19 37 38 8 28 29 8 28 29 5 14 5 14 4 36 4 36 13 16 3 36 3 14 6 7 1 14 5 7 5 6 5 6 11 12 27 11 12 27 11 12 27 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 16 4 16 1 6 1 6 20 21 20 21 20 21 2 22 2 22 23 39 23 39 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -1.2087 179.1552 -174.9424 62.2546 -53.6823 -95.8069 141.8628 25.5038 78.6811 -43.6492 -160.0082 -4.2072 176.4872 -179.6254 1.069 -176.5944 4.1672 -1.1929 179.5688 -0.0438 179.7001 0.754 179.9471 -177.9524 1.235 -2.5443 175.0311 179.8029 -0.5671 2.311 -175.295 166.0023 -16.1652 15.1548 -167.0127 64.4361 -60.5752 -178.0949 -173.5563 61.4325 -56.0873 -58.629 176.3598 58.84 -176.5094 -55.502 63.2715 61.5133 -177.4793 -58.7057 -53.884 67.1234 -174.1031 54.1966 173.8509 -66.5984 179.7212 -60.6245 58.9262 -62.5363 57.1181 176.6687 -170.9219 -51.1124 69.282 63.5886 -176.6018 -56.2074 -54.1455 65.6641 -173.9415 -0.6758 179.531 179.9747 0.1815 -0.6418 179.7278 179.0889 -0.5415 -94.2437 85.4081 26.1011 -154.2471 146.1103 -34.2379 -0.3808 179.8708 179.9563 0.2079 -179.8369 -0.1637 -0.166 179.5071 -179.9103 0.3086 -0.1578 -179.9388 0.0821 179.8886 -179.5901 0.2164 0.062 -179.856 179.8433 -0.0746 -0.0271 179.8906 -179.8334 0.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 13492 LenP2D= 41123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.48D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00220 0.00270 0.00323 0.00331 0.00402 0.00692 0.00994 0.01117 0.01223 0.01564 0.01613 0.01685 0.01744 0.01802 0.01840 0.01902 0.02023 0.02059 0.02071 0.02090 0.02095 0.02109 0.02115 0.02119 0.02125 0.02169 0.02526 0.03255 0.03582 0.04200 0.04763 0.04821 0.04913 0.04993 0.05308 0.05400 0.05489 0.05518 0.05534 0.06366 0.06612 0.08576 0.09458 0.11359 0.12368 0.12658 0.13765 0.15105 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16017 0.16021 0.16039 0.16149 0.17394 0.17961 0.18870 0.22004 0.22109 0.22616 0.22720 0.22894 0.23797 0.24318 0.24870 0.24949 0.24988 0.25000 0.25004 0.25012 0.25022 0.25164 0.25647 0.28226 0.29064 0.29155 0.29205 0.29726 0.31381 0.31525 0.31893 0.32290 0.32595 0.32638 0.32718 0.32872 0.34104 0.34132 0.34161 0.34219 0.34237 0.34314 0.34569 0.34671 0.34844 0.34890 0.34920 0.35312 0.36026 0.36090 0.38542 0.41446 0.41546 0.42785 0.42907 0.44054 0.45010 0.45467 0.45666 0.46037 0.46172 0.46351 0.47289 0.48093 0.48863 0.50227 0.51757 0.55699 0.56830 RFO step: Lambda=-1.19265429D-07. 1 2 3 0.00180266 0.00000188 0.00000000 0.00000092 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.42796 3.62375 2.66992 2.78608 2.63529 2.66335 2.66164 2.53819 2.56689 2.59297 2.56377 2.61761 2.60401 1.91904 1.91933 2.93838 2.92470 2.09211 2.09461 2.92721 2.92747 2.09811 2.08696 2.08530 2.09077 2.08928 2.09128 2.08949 2.08973 2.09072 2.70574 2.68174 2.05681 2.84544 2.07570 2.07880 2.67009 2.68341 2.65379 2.66764 2.07104 2.66969 2.06705 2.67494 2.06887 2.06916 1.73507 2.19490 2.23388 1.85270 1.81612 1.95525 2.07369 2.07819 2.08183 2.12306 1.99779 1.90551 1.90613 1.88481 1.89650 1.86881 1.96337 1.96085 1.84694 1.93912 1.87341 1.87321 1.95412 1.88150 1.87090 1.93928 1.92604 1.88928 1.94366 1.93179 1.94795 1.88179 1.88538 1.87024 1.93178 1.94138 1.94873 1.88514 1.87194 1.88199 2.22924 1.84139 2.21254 1.93243 2.33375 2.01701 1.98210 2.12224 2.17880 2.09682 2.09278 2.09358 2.21429 2.04818 2.02071 1.90097 1.86318 1.85202 1.96911 1.96567 1.90635 2.12228 2.12811 2.03278 2.06573 2.05688 2.16054 2.11872 2.06785 2.09659 2.06462 2.08998 2.12859 2.09560 2.09253 2.09505 2.09409 2.08810 2.10099 -0.00422 3.13837 -3.05450 1.09770 -0.93417 -1.46329 2.68173 0.65129 1.60679 -0.53137 -2.56181 -0.05794 3.09011 -3.14087 0.00717 -3.08949 0.06134 -0.00829 -3.14065 -0.00058 -3.14153 0.00544 3.13745 -3.13106 0.00276 -0.00509 3.13809 -3.13830 0.00229 0.00277 -3.14038 3.12682 -0.01337 0.00064 -3.13955 1.10693 -1.09688 -3.13579 -3.06149 1.01788 -1.02102 -1.02346 3.05592 1.01701 3.12941 -1.04885 1.04699 1.00329 3.10821 -1.07913 -1.01815 1.08678 -3.10057 0.92135 3.01448 -1.18732 3.13682 -1.05324 1.02815 -1.10328 0.98984 3.07123 -2.99295 -0.89711 1.20620 1.07339 -3.11396 -1.01065 -0.96982 1.12602 -3.05386 -0.00430 3.13678 -3.13952 0.00156 -0.00582 3.13676 3.13644 -0.00416 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-0.00021 -0.00020 -0.00004 -0.00003 0.00022 0.00017 0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00004 0.00002 0.00029 0.00020 0.00045 0.00002 0.00007 -0.00010 0.00005 0.00005 -0.00003 0.00009 -0.00015 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00005 -0.00007 -0.00001 -0.00012 -0.00004 0.00001 -0.00006 0.00004 -0.00008 -0.00002 -0.00001 0.00006 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 -0.00010 0.00015 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00010 -0.00010 0.00004 0.00015 -0.00018 -0.00008 -0.00006 0.00013 -0.00007 0.00000 0.00007 -0.00027 -0.00013 0.00009 0.00013 0.00003 0.00013 0.00005 0.00013 -0.00018 -0.00012 -0.00017 0.00029 -0.00002 0.00009 -0.00007 -0.00017 0.00009 0.00007 0.00010 -0.00006 -0.00005 -0.00002 0.00006 -0.00004 0.00003 -0.00001 -0.00146 -0.00139 -0.00152 -0.00034 -0.00036 -0.00035 0.00121 0.00119 0.00120 0.00125 0.00190 -0.00003 0.00062 -0.00131 -0.00173 0.00000 -0.00042 0.00102 0.00033 -0.00062 -0.00019 0.00095 0.00017 -0.00038 -0.00005 0.00011 0.00014 0.00024 -0.00009 -0.00087 -0.00058 0.00072 0.00101 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00028 -0.00029 -0.00028 -0.00022 -0.00020 -0.00021 -0.00022 -0.00020 -0.00022 -0.00020 -0.00018 -0.00020 -0.00006 -0.00009 -0.00006 -0.00006 -0.00009 -0.00006 -0.00008 -0.00011 -0.00008 -0.00032 -0.00035 -0.00036 -0.00031 -0.00035 -0.00035 -0.00029 -0.00033 -0.00033 -0.00104 -0.00049 -0.00040 0.00015 0.00044 0.00040 -0.00028 -0.00031 -0.00145 -0.00148 -0.00170 -0.00173 -0.00140 -0.00144 -0.00003 -0.00005 0.00000 -0.00002 0.00007 0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 3.42825 3.62396 2.67037 2.78610 2.63536 2.66325 2.66169 2.53824 2.56686 2.59306 2.56362 2.61760 2.60399 1.91904 1.91932 2.93836 2.92465 2.09211 2.09460 2.92719 2.92745 2.09815 2.08696 2.08533 2.09075 2.08925 2.09125 2.08947 2.08971 2.09070 2.70579 2.68167 2.05680 2.84532 2.07566 2.07881 2.67003 2.68346 2.65371 2.66762 2.07103 2.66974 2.06701 2.67489 2.06887 2.06915 1.73504 2.19480 2.23404 1.85272 1.81609 1.95526 2.07368 2.07818 2.08179 2.12308 1.99774 1.90553 1.90614 1.88483 1.89656 1.86877 1.96336 1.96085 1.84697 1.93913 1.87340 1.87320 1.95417 1.88150 1.87089 1.93927 1.92601 1.88928 1.94366 1.93178 1.94799 1.88178 1.88536 1.87025 1.93176 1.94135 1.94880 1.88514 1.87195 1.88197 2.22924 1.84136 2.21256 1.93243 2.33385 2.01691 1.98214 2.12239 2.17862 2.09674 2.09273 2.09372 2.21423 2.04818 2.02078 1.90070 1.86305 1.85211 1.96925 1.96570 1.90648 2.12233 2.12825 2.03260 2.06561 2.05671 2.16083 2.11870 2.06793 2.09652 2.06445 2.09007 2.12866 2.09570 2.09247 2.09501 2.09407 2.08816 2.10095 -0.00419 3.13836 -3.05596 1.09631 -0.93568 -1.46363 2.68137 0.65094 1.60800 -0.53018 -2.56061 -0.05669 3.09201 -3.14090 0.00780 -3.09079 0.05962 -0.00830 -3.14107 0.00044 -3.14120 0.00482 3.13726 -3.13011 0.00293 -0.00546 3.13803 -3.13820 0.00244 0.00300 -3.14047 3.12594 -0.01396 0.00136 -3.13854 1.10669 -1.09712 -3.13603 -3.06173 1.01764 -1.02126 -1.02374 3.05563 1.01673 3.12919 -1.04905 1.04677 1.00306 3.10801 -1.07935 -1.01835 1.08660 -3.10077 0.92129 3.01439 -1.18738 3.13675 -1.05333 1.02808 -1.10337 0.98974 3.07115 -2.99327 -0.89747 1.20584 1.07307 -3.11431 -1.01100 -0.97011 1.12569 -3.05419 -0.00534 3.13629 -3.13992 0.00171 -0.00538 3.13717 3.13616 -0.00447 -1.73575 1.41020 0.32952 -2.80772 2.49793 -0.63931 -0.00134 -3.13400 3.13613 0.00346 3.13631 -0.01280 -0.00114 3.13293 -3.13724 0.00617 -0.00454 3.13887 0.00006 3.14021 -3.13389 0.00627 0.00321 -3.13880 -3.14024 0.00094 -0.00111 3.14091 -3.14126 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.008933 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.868775e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 18 18 18 19 19 20 21 21 22 22 23 23 24 16 18 20 10 13 15 14 15 13 17 16 17 17 40 41 9 10 25 26 11 12 27 28 29 30 31 32 33 34 35 14 16 36 19 37 38 20 21 22 23 39 24 42 24 43 44 1.814 1.9176 1.4129 1.4743 1.3945 1.4094 1.4085 1.3431 1.3583 1.3721 1.3567 1.3852 1.378 1.0155 1.0157 1.5549 1.5477 1.1071 1.1084 1.549 1.5492 1.1103 1.1044 1.1035 1.1064 1.1056 1.1067 1.1057 1.1058 1.1064 1.4318 1.4191 1.0884 1.5057 1.0984 1.1001 1.413 1.42 1.4043 1.4117 1.0959 1.4127 1.0938 1.4155 1.0948 1.095 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 10 10 13 14 13 16 17 17 40 9 9 9 10 10 25 8 8 8 11 11 12 3 3 3 8 8 28 9 9 9 30 30 31 9 9 9 33 33 34 3 3 5 4 4 13 3 3 4 1 1 6 5 5 6 1 1 1 19 19 37 18 18 20 2 2 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 15 15 15 17 17 40 41 41 10 25 26 25 26 26 11 12 27 12 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 14 14 13 16 16 4 36 36 6 14 14 6 7 7 19 37 38 37 38 38 20 21 21 19 22 22 23 39 39 24 42 42 24 43 43 23 44 44 99.4119 125.7585 127.9921 106.1519 104.0562 112.0275 118.8135 119.0716 119.28 121.6423 114.465 109.1776 109.2133 107.9919 108.6616 107.0752 112.4928 112.3484 105.8219 111.1035 107.3386 107.3272 111.9631 107.8023 107.195 111.1123 110.354 108.2476 111.3637 110.6832 111.6093 107.8187 108.0241 107.157 110.6828 111.2331 111.6541 108.0107 107.2542 107.8303 127.7259 105.504 126.7689 110.72 133.7138 115.5663 113.5659 121.5955 124.8363 120.139 119.9077 119.9533 126.8696 117.3521 115.7782 108.9175 106.7521 106.1132 112.822 112.6246 109.2261 121.5976 121.932 116.47 118.3574 117.8506 123.7901 121.3937 118.479 120.1259 118.2938 119.7469 121.9592 120.0692 119.893 120.0377 119.9828 119.6394 120.3778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 18 16 16 16 13 13 13 15 15 15 10 10 15 15 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 40 40 41 41 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 3 3 5 5 4 4 13 13 1 1 37 37 38 38 18 18 21 21 18 18 20 20 2 2 19 19 19 19 39 39 20 20 42 42 21 21 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 18 18 18 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 15 15 13 13 17 17 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 14 19 37 38 8 28 29 8 28 29 5 14 5 14 4 36 4 36 13 16 3 36 3 14 6 7 1 14 5 7 5 6 5 6 11 12 27 11 12 27 11 12 27 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 16 4 16 1 6 1 6 20 21 20 21 20 21 2 22 2 22 23 39 23 39 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 -0.2418 179.8152 -175.0098 62.8937 -53.5238 -83.8404 153.6519 37.3163 92.0624 -30.4453 -146.7809 -3.3196 177.0504 -179.9588 0.4111 -177.0145 3.5148 -0.4751 -179.9458 -0.0333 -179.9963 0.3119 179.7627 -179.3968 0.1582 -0.2914 179.799 -179.8116 0.1313 0.1585 -179.9307 179.1535 -0.7662 0.0367 -179.8829 63.4223 -62.8467 -179.6673 -175.4107 58.3204 -58.5003 -58.6399 175.0912 58.2705 179.3019 -60.0948 59.988 57.4841 178.0873 -61.8299 -58.3355 62.2678 -177.6494 52.7896 172.7167 -68.0283 179.7264 -60.3465 58.9085 -63.2134 56.7138 175.9688 -171.4835 -51.4009 69.1099 61.5005 -178.4168 -57.906 -55.5667 64.516 -174.9733 -0.2463 179.724 -179.881 0.0893 -0.3337 179.7232 179.7047 -0.2384 -99.3681 80.8831 18.9774 -160.7714 143.2014 -36.5474 -0.075 -179.5623 179.6869 0.1995 179.6936 -0.7351 -0.0674 179.5039 -179.7499 0.3549 -0.2601 179.8447 0.0053 179.9237 -179.559 0.3594 0.1841 -179.8394 -179.9232 0.0533 -0.0642 179.9595 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74106 1.22731 0.97824 1.00662 1.08958 0.83031 1.78935 1.79762 1.80948 0.21191 0.21048 0.20889 0.58904 0.69747 0.84442 0.25697 0.50713 0.86475 1.13091 0.86137 1.02353 0.90521 1.37970 1.38076 1.18971 0.46371 0.48089 0.34552 1.15924 0.83097 0.82805 0.72681 0.97502 0.97036 1.12542 0.08908 0.05737 0.41888 1.15980 0.83029 0.88849 0.75946 1.01612 1.02184 0.87150 0.05535 0.15609 0.28708 1.15966 0.83047 0.87565 0.72826 1.06021 0.95361 0.93677 0.19224 0.01519 0.31874 1.15965 0.83043 0.87214 0.75039 1.04732 0.98095 0.92595 0.16073 0.01055 0.32008 1.15911 0.83129 0.82781 0.73229 1.00425 0.94689 1.19424 0.15320 0.18158 0.53602 1.17430 0.81419 0.72628 0.62061 0.87608 0.92560 0.85960 0.07046 0.24299 0.10132 1.17433 0.81420 0.72409 0.54731 0.85404 0.85820 0.89811 0.04107 -0.01366 0.11713 1.17430 0.81425 0.73097 0.67045 0.74609 0.96891 0.92347 0.06287 0.21200 0.11485 1.17423 0.81432 0.72618 0.68721 0.91618 0.89679 0.90864 0.22199 0.17904 0.20269 1.17422 0.81433 0.72596 0.69065 0.92240 0.88411 0.91641 0.22948 0.15043 0.22020 1.17431 0.81409 0.76733 0.26582 0.87551 0.87855 0.82345 0.07263 -0.04101 0.21065 1.17420 0.81400 0.75136 0.36376 0.90928 0.84693 0.88173 -0.13277 0.07983 0.23479 1.17442 0.81419 0.77763 0.43880 0.86613 0.86805 0.82937 0.10707 0.12981 0.22988 1.17432 0.81390 0.75363 0.65786 0.92107 0.89944 0.78650 0.05361 0.04500 0.24560 1.17446 0.81431 0.78100 0.25985 0.86478 0.85488 0.79003 0.30820 0.01515 0.19587 1.17422 0.81413 0.71437 0.85031 0.83956 0.87712 0.97934 0.07211 0.12894 0.36720 1.17429 0.81397 0.74714 0.39686 0.88025 0.82874 0.91647 -0.05906 0.14631 -0.10835 1.17442 0.81384 0.78202 0.29542 0.91117 0.85730 0.76078 0.00394 0.14628 0.05460 1.17438 0.81402 0.75580 0.52481 0.89565 0.79348 0.93013 0.07299 0.19836 0.14762 1.17432 0.81411 0.75049 0.53103 0.88407 0.81329 0.94940 0.12094 0.21561 0.13065 1.17436 0.81415 0.75372 0.51015 0.89004 0.80160 0.93693 0.05900 0.19824 0.10433 1.17440 0.81414 0.75699 0.51221 0.90754 0.79526 0.91464 0.15934 0.21734 -0.05789 0.51232 0.25588 0.51487 0.26449 0.51263 0.28022 0.51179 0.26069 0.50550 0.23359 0.51556 0.26423 0.51436 0.26228 0.51677 0.27223 0.51476 0.26535 0.51468 0.26017 0.51655 0.26718 0.51536 0.21495 0.50274 0.19443 0.50232 0.20836 0.51677 0.23477 0.49559 0.18559 0.49575 0.18617 0.51229 0.23161 0.51830 0.24897 0.51796 0.24672 -2.7788 2.0555 -0.5715 3.5033 -109.2243 -138.9042 -149.4335 1.3539 -6.1250 1.7699 23.2964 -6.3835 -16.9129 1.3539 -6.1250 1.7699 43.6069 63.9732 -3.6028 -12.8427 -81.0975 -7.7217 20.2705 -14.2015 11.0865 -6.8431 -15385.3712 -1338.2456 -719.3427 -330.2605 -62.8877 33.2279 48.8060 -45.7327 32.2368 -3125.1481 -2889.3244 -433.4330 7.3495 6.9505 -9.3192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.27880319999974 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909553 0.000000 5.047977 8.389506 0.000000 3.343214 6.914243 2.303061 0.000000 4.677724 7.442061 2.471424 3.648508 0.000000 2.757273 5.176971 4.089470 3.772991 2.466226 0.000000 5.091882 6.857450 4.802085 5.493319 2.349272 2.340458 0.000000 7.148879 9.951230 2.505153 4.513848 3.684921 5.807500 5.772887 0.000000 8.677258 11.424606 3.907319 6.010028 4.878107 7.169655 6.778750 1.554925 0.000000 6.492583 9.714298 1.474330 3.723921 3.090345 5.222951 5.374300 1.547682 2.608904 0.000000 9.474820 12.472726 4.509509 6.481100 5.984834 8.240630 8.050318 2.580722 1.549011 3.162957 0.000000 9.146936 11.857688 4.493152 6.760138 4.821996 7.256329 6.399722 2.578662 1.549150 3.154503 2.554860 0.000000 4.105494 7.298808 1.394537 2.336859 1.358337 2.716898 3.534061 3.349377 4.762993 2.553687 5.638880 5.084266 0.000000 2.805632 6.264944 2.249954 1.408479 2.494704 2.403554 4.109855 4.449211 5.953707 3.687190 6.709189 6.444542 1.431814 0.000000 4.627558 8.123893 1.409387 1.343150 3.570494 4.504448 5.761531 3.455342 4.865147 2.591936 5.193252 5.695492 2.241565 2.169516 0.000000 1.813999 5.070327 3.567499 2.600051 2.863776 1.356688 3.586577 5.596061 7.076695 4.925550 7.973262 7.416688 2.412000 1.419117 3.577153 0.000000 4.044352 6.414328 3.615643 4.115883 1.372142 1.385178 1.377982 4.966313 6.178430 4.436198 7.337401 6.071638 2.264049 2.732893 4.443431 2.360248 0.000000 1.917608 2.873219 6.414061 5.094477 5.329019 2.899231 4.844859 8.349161 9.816765 7.761045 10.791604 10.073778 5.220489 4.217174 6.284231 2.847018 4.260231 0.000000 2.795839 2.426721 7.718869 6.137200 6.809683 4.398314 6.306678 9.720732 11.216658 9.115011 12.136653 11.535086 6.606164 5.477187 7.414197 4.196844 5.762330 1.505742 0.000000 3.697815 1.412861 8.600339 6.963167 7.723205 5.335588 7.167717 10.431587 11.935895 9.991328 12.899071 12.334731 7.513991 6.373553 8.248681 5.134519 6.674316 2.548164 1.412951 0.000000 3.512263 3.701932 8.351767 6.688935 7.560696 5.226553 7.110705 10.536301 12.026018 9.760347 12.847860 12.309831 7.302986 6.144813 7.970736 4.955165 6.559793 2.558408 1.420001 2.408620 0.000000 4.887478 2.412911 9.879407 8.114777 9.097604 6.707294 8.535711 11.757131 13.274984 11.295290 14.196720 13.708841 8.839547 7.642690 9.430879 6.448694 8.056422 3.859828 2.485084 1.404325 2.828823 0.000000 4.738559 4.198576 9.659903 7.873966 8.958059 6.617297 8.487600 11.852886 13.359403 11.088882 14.151311 13.688649 8.657335 7.447523 9.183247 6.301040 7.959899 3.857144 2.469326 2.785790 1.411652 2.449129 0.000000 5.314088 3.700076 10.356681 8.518674 9.647397 7.255515 9.122112 12.414720 13.939297 11.796131 14.782755 14.339242 9.347336 8.112236 9.851605 6.945111 8.620914 4.366259 2.860623 2.418410 2.449256 1.412737 1.415519 0.000000 6.785511 9.291255 2.718318 4.594844 3.135691 5.200689 4.984268 1.107094 2.185048 2.163209 3.525796 2.803740 3.091648 4.235357 3.791754 5.175570 4.295650 7.795462 9.204924 9.859255 10.113379 11.214715 11.443737 11.946957 0.000000 7.089104 9.832340 2.736023 4.302654 4.311107 6.136352 6.438823 1.108419 2.186491 2.172957 2.810027 3.525694 3.700354 4.510244 3.248227 5.720835 5.501779 8.435724 9.726139 10.346738 10.567072 11.626389 11.826865 12.314741 1.781820 0.000000 9.137441 11.600910 4.646820 6.594169 5.467279 7.645120 7.214559 2.142869 1.110273 3.518252 2.158059 2.158029 5.399717 6.524575 5.525831 7.581024 6.677905 10.229839 11.619530 12.229388 12.523893 13.566932 13.839479 14.323691 2.449792 2.449423 0.000000 7.069681 10.474400 2.094965 4.025613 4.072191 6.080075 6.369063 2.201424 2.883698 1.104371 2.851757 3.553719 3.379269 4.305086 2.739607 5.635300 5.390337 8.476190 9.764005 10.673312 10.311045 11.931351 11.603663 12.356802 3.093682 2.539282 3.865640 0.000000 6.772507 9.967200 2.086445 4.348083 2.802077 5.138244 4.893047 2.191134 2.870826 1.103493 3.555443 2.827913 2.708339 4.025504 3.379774 5.087681 4.154329 7.844194 9.250587 10.204170 9.854727 11.533943 11.222050 11.996714 2.513791 3.093681 3.849352 1.789000 0.000000 9.378798 12.352139 4.580888 6.270631 6.355032 8.437800 8.518713 2.796786 2.207299 3.453061 1.106389 3.525322 5.805878 6.695799 4.986286 8.014132 7.678297 10.816059 12.095464 12.793078 12.817698 14.048968 14.073206 14.650007 3.797686 2.572623 2.532273 3.034014 4.120606 0.000000 10.548634 13.477778 5.583358 7.584746 6.900355 9.216267 8.853447 3.536211 2.198078 4.198337 1.105597 2.813512 6.664222 7.780127 6.298681 9.017038 8.244499 11.822164 13.186526 13.939133 13.913242 15.248214 15.226464 15.853814 4.357291 3.787032 2.478809 3.897018 4.447529 1.787474 0.000000 9.333086 12.559855 4.293497 6.282149 5.865870 8.129548 7.982374 2.919971 2.210597 2.924012 1.106658 2.816644 5.477272 6.542933 4.963126 7.834742 7.237810 10.677249 12.009246 12.869289 12.612012 14.153314 13.917642 14.640989 3.924751 3.278958 3.096722 2.339741 3.187429 1.790666 1.780137 0.000000 10.245723 12.889015 5.572465 7.832407 5.890481 8.320786 7.337380 3.533613 2.198283 4.196535 2.822928 1.105713 6.189473 7.547016 6.732697 8.514032 7.106892 11.149902 12.617179 13.400037 13.403429 14.778539 14.784647 15.427245 3.775183 4.356677 2.471444 4.458476 3.880836 3.838963 2.630309 3.184387 0.000000 8.782799 11.249173 4.532962 6.737903 4.316813 6.689808 5.606680 2.781579 2.205356 3.420556 3.523607 1.105838 4.826623 6.213323 5.833405 7.017311 5.441593 9.535107 11.020047 11.781820 11.856668 13.173675 13.244417 13.853935 2.552988 3.785981 2.538812 4.096527 2.979121 4.383225 3.836170 3.830153 1.789304 0.000000 9.006645 11.948847 4.288880 6.590360 4.653616 7.117692 6.279191 2.926865 2.211059 2.925586 2.809370 1.106362 4.903445 6.278827 5.511440 7.267694 5.929008 9.947456 11.400606 12.304492 12.064559 13.666912 13.450190 14.197122 3.284231 3.932405 3.096344 3.183250 2.334887 3.831765 3.157970 2.618064 1.781105 1.787780 0.000000 5.497903 8.978757 2.185957 2.158445 4.564346 5.588574 6.811299 3.666957 4.904031 2.897392 4.916556 5.904027 3.277608 3.229271 1.088417 4.615789 5.512283 7.243093 8.290210 9.088595 8.790602 10.211437 9.941290 10.599330 4.253059 3.260038 5.561624 2.649293 3.818967 4.539036 6.003844 4.654818 6.861335 6.223148 5.722216 0.000000 2.469402 2.475008 6.461813 5.350647 5.180737 2.792695 4.497158 8.136540 9.574571 7.736598 10.658652 9.821409 5.217248 4.364710 6.459167 2.999797 4.049067 1.098412 2.181004 2.703528 3.461067 4.098916 4.635108 4.889408 7.467317 8.225518 9.885224 8.548582 7.822877 10.694953 11.655520 10.647784 10.869367 9.199657 9.802741 7.449022 0.000000 2.461351 3.835578 6.358536 5.289098 5.044508 2.646346 4.338618 8.350998 9.759562 7.638412 10.739199 9.864202 5.103393 4.275344 6.383169 2.901545 3.898876 1.100054 2.179858 3.400189 2.774800 4.607671 4.152126 4.900893 7.805600 8.570762 10.252479 8.355583 7.575744 10.864459 11.750855 10.546299 10.933041 9.312536 9.645238 7.381070 1.792321 0.000000 3.482367 4.588054 7.949383 6.387046 7.176959 4.975050 6.798472 10.231650 11.687296 9.325622 12.455015 11.901923 6.926222 5.831442 7.609789 4.713821 6.231777 2.757033 2.168330 3.403197 1.095948 3.924754 2.178726 3.443187 9.869610 10.332501 12.268285 9.826891 9.350763 12.476334 13.516036 12.135753 12.994594 11.491214 11.567630 8.427358 3.795253 2.599524 0.000000 5.085053 6.360525 5.665346 6.071598 3.270415 2.499884 1.015513 6.729809 7.764471 6.340558 9.049212 7.393356 4.333270 4.663426 6.506925 3.852887 2.071233 4.456106 5.836727 6.651152 6.648963 7.983759 7.981980 8.573341 5.911274 7.342075 8.160049 7.325388 5.889639 9.492273 9.856299 8.989230 8.313668 6.569199 7.285766 7.580512 4.050189 3.897435 6.399103 0.000000 6.024260 7.820835 4.963342 6.035558 2.527176 3.269070 1.015667 5.566461 6.372259 5.254909 7.682901 5.797554 3.863173 4.715066 6.094949 4.421069 2.073502 5.858990 7.322217 8.173223 8.110038 9.542931 9.489328 10.135254 4.766504 6.358728 6.800139 6.260291 4.631699 8.259425 8.397402 7.630221 6.660829 4.943169 5.682979 7.089508 5.494176 5.338426 7.763244 1.773427 0.000000 5.694238 2.624254 10.590442 8.828311 9.820699 7.466012 9.234754 12.343282 13.854491 11.990584 14.803795 14.334682 9.568125 8.384804 10.130113 7.220064 8.786295 4.714470 3.461189 2.166320 3.922209 1.093837 3.453327 2.197319 11.766506 12.160534 14.072315 12.648945 12.272099 14.617943 15.842545 14.826311 15.387977 13.775784 14.361520 10.888357 4.764661 5.528238 5.018088 8.667877 10.226750 0.000000 5.487520 5.293375 10.250581 8.454911 9.618291 7.348727 9.183927 12.533250 14.026917 11.670431 14.754280 14.330067 9.294324 8.091912 9.741464 7.009907 8.656573 4.732306 3.456124 3.880579 2.175275 3.441165 1.094799 2.180311 12.181025 12.526778 14.565671 12.121244 11.774787 14.686437 15.833760 14.451653 15.428487 13.926011 14.022312 10.457574 5.592818 4.867063 2.507347 8.692504 10.166573 4.363319 0.000000 6.355013 4.582933 11.394723 9.500268 10.736788 8.349788 10.206515 13.463889 14.994845 12.842787 15.815187 15.417973 10.413513 9.156632 10.839274 8.017814 9.715434 5.461199 3.955577 3.413519 3.443360 2.173647 2.184083 1.094955 13.009824 13.334737 15.373493 13.378068 13.060833 15.655594 16.891328 15.669457 16.507338 14.941255 15.273794 11.548501 5.963710 5.977206 4.350764 9.640031 11.218464 2.533331 2.517264 0.000000 0.6351623 0.0733389 0.0702066 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 13424 LenP2D= 40879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.96D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1429.65080463818 -1429.71000305584 -0.059198417662 -1429.99974563451 -0.289742578663 -1430.00351732790 -0.003771693393 -1430.06520361711 -0.061686289209 -1430.06940301757 -0.004199400457 -1430.07007906276 -0.000676045189 -1430.07012510846 -0.000046045701 -1430.07013698574 -0.000011877280 -1430.07017602701 -0.000039041276 -1430.07017638188 -0.000000354868 -1430.07017630949 0.000000072387 -1430.07017666828 -0.000000358789 -1430.07017668428 -0.000000015992 -1430.07017668509 -0.000000000817 -1430.07017668525 -0.000000000156 -1430.07017668524 0.000000000004 -1430.07017669 17 1.424655263504e+03 -7.468972244264e+03 2.555939943390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09325897e+00 8.08705993e-01 -2.24827012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004849320 -0.035157077 0.001657536 -0.025815058 0.016613545 0.051482079 0.005146785 -0.005989832 -0.000596802 0.006842547 -0.005810917 0.000982126 0.000688950 -0.002883397 -0.001359844 -0.017413305 0.023035100 -0.003086741 -0.000038355 -0.008719425 0.007138428 0.000204331 0.001227600 0.008268085 -0.001656969 -0.001259538 0.010642340 0.001131143 0.003417954 -0.007024294 -0.003513830 -0.002286622 0.001401315 -0.001870959 0.003904778 0.001760977 0.017560239 0.002944569 0.000738313 -0.026498776 0.000866929 -0.002308428 -0.003680371 0.023153685 -0.001690662 -0.014105683 0.004444159 0.000307083 0.005005714 -0.009056007 -0.001952758 0.000930569 0.030349089 0.002917196 0.010369904 0.004760602 -0.001169334 0.018278887 -0.011614086 -0.037595838 -0.001879596 0.000937190 -0.005024103 0.003265391 -0.001772943 0.002484199 0.004549185 -0.003353182 -0.011298588 0.009397500 -0.004858194 -0.000287655 0.000221385 0.000371106 -0.002610412 0.000215256 -0.001575608 -0.002130724 0.002053976 0.000346805 -0.006669976 0.003722586 0.002685330 0.003339052 0.004795240 -0.007904533 0.003204360 0.002347664 -0.006538117 0.002767636 -0.006154636 0.000751743 0.000565469 0.001392670 0.000968884 -0.007130719 -0.006441880 0.000307405 0.000811966 0.003309665 0.004726466 0.003448318 0.001258188 -0.000333626 -0.007165084 -0.002056879 -0.004786327 -0.000448070 0.000857484 -0.006125636 -0.001156255 0.000165969 -0.006313413 0.001469942 -0.002332851 0.001171686 -0.001820011 0.009622824 0.000714153 -0.000954507 -0.009264484 0.000762936 -0.002573326 -0.000557960 0.000590746 0.004108717 0.001748645 -0.001026415 -0.003514714 0.003349573 -0.001687566 0.000073708 0.051482079 0.009644938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.08736048991 -1430.08740931881 -0.000048828900 -1430.08740902032 0.000000298489 -1430.08740969117 -0.000000670849 -1430.08740974880 -0.000000057630 -1430.08740976033 -0.000000011525 -1430.08740976070 -0.000000000375 -1430.08740976086 -0.000000000161 -1430.08740976084 0.000000000024 -1430.08740976 9 1.424025484691e+03 -7.432551552028e+03 2.538169607167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091095 -24.272369 -14.060596 -14.014616 -13.998748 -13.998341 -13.995551 -10.006860 -9.990634 -9.975558 -9.972568 -9.961516 -9.946828 -9.932418 -9.929859 -9.929821 -9.920597 -9.919557 -9.918558 -9.914787 -9.911742 -9.901748 -9.889033 -9.886619 -7.691919 -5.715141 -5.709770 -5.701700 -1.100224 -0.951013 -0.912237 -0.836598 -0.825685 -0.808934 -0.794665 -0.738933 -0.734608 -0.702462 -0.684948 -0.682487 -0.669067 -0.622339 -0.618945 -0.597618 -0.585680 -0.583586 -0.561075 -0.539819 -0.532574 -0.510295 -0.495252 -0.486093 -0.479038 -0.460648 -0.443625 -0.437600 -0.435786 -0.432357 -0.418739 -0.409463 -0.403863 -0.398917 -0.395035 -0.393747 -0.386789 -0.384004 -0.373927 -0.367509 -0.363680 -0.358353 -0.342562 -0.340363 -0.335973 -0.327335 -0.319123 -0.314478 -0.307819 -0.303790 -0.293000 -0.291997 -0.289402 -0.285979 -0.268220 -0.265896 -0.236066 -0.229211 -0.228661 -0.222806 -0.206083 -0.199167 -0.180915 -0.062736 -0.058237 -0.041908 -0.025091 0.000849 0.004352 0.040984 0.050118 0.065876 0.069493 0.076680 0.093341 0.094717 0.096178 0.104017 0.105856 0.117091 0.118556 0.121245 0.126664 0.128913 0.131413 0.133614 0.138493 0.143347 0.149782 0.154070 0.157523 0.160381 0.167151 0.173528 0.175469 0.183462 0.187774 0.195661 0.200931 0.204423 0.210571 0.218018 0.225971 0.233173 0.236023 0.241690 0.246064 0.247175 0.254785 0.261001 0.263850 0.268728 0.273359 0.280042 0.281907 0.287420 0.293496 0.297571 0.303866 0.310171 0.315857 0.322614 0.327651 0.328465 0.335973 0.337457 0.343439 0.346133 0.347438 0.351588 0.354973 0.358260 0.366576 0.370305 0.373408 0.387694 0.390295 0.393545 0.395410 0.403330 0.405517 0.409471 0.416837 0.420342 0.429189 0.430292 0.440304 0.453903 0.459093 0.460605 0.471071 0.476537 0.487695 0.490754 0.495795 0.505332 0.510601 0.523686 0.530446 0.550602 0.560413 0.563893 0.573711 0.588567 0.594262 0.601265 0.604335 0.614564 0.628642 0.635519 0.645140 0.653776 0.668142 0.687281 0.690338 0.713094 0.719794 0.741335 0.746662 0.758551 0.784339 0.792223 0.809280 0.836403 0.856586 0.871584 0.875196 0.889229 0.898342 0.903897 0.917077 0.924175 0.935683 0.943327 0.946361 0.952754 0.957774 0.971971 0.993899 1.013243 1.018141 1.028572 1.033179 1.050374 1.057292 1.073288 1.079619 1.092307 1.109324 1.121761 1.131901 1.132913 1.145412 1.162949 1.175269 1.185300 1.191814 1.199120 1.233991 1.255380 1.259042 1.291005 1.317450 1.332959 1.350299 1.390330 1.428413 1.448400 1.472100 1.490626 1.554700 1.926405 5.137855 5.161187 5.282171 7.476005 22.299999 22.364195 22.442854 22.484637 22.499774 22.506196 22.555303 22.564126 22.602385 22.604361 22.622607 22.641691 22.642479 22.665195 22.669324 22.735784 22.762193 31.457026 31.493760 31.536079 31.548945 31.571483 52.991223 191.734784 121.095972 37.167876 22.044625 22.046029 22.046108 22.045651 22.047182 15.958455 15.956603 15.954989 15.953024 15.955198 15.958208 15.954678 15.951364 15.956013 15.956106 15.954611 15.955052 15.955980 15.960383 15.957548 15.957285 15.957259 18.393036 17.452907 17.461388 17.472726 3.669883 1.783538 1.858812 1.975199 1.950543 2.048407 1.570586 1.398983 1.733780 1.854281 1.746718 1.734953 1.778469 1.634978 1.352279 1.517588 1.738209 1.843985 1.594912 1.685970 1.632897 1.438767 1.353126 1.647679 1.744793 1.533632 1.450479 1.621949 1.539562 1.541150 1.144860 1.251880 1.415622 1.315402 1.457100 1.301571 1.499146 1.567061 1.266286 1.338635 1.146626 1.526543 1.185835 2.265091 1.064549 1.503757 1.608397 1.121476 1.335609 2.173065 1.719532 1.402582 1.244030 1.220820 1.959488 1.474101 1.321793 1.702959 1.787930 1.673657 1.835961 1.952823 1.726190 1.791109 1.610780 1.625723 1.945294 1.954049 1.895125 2.446247 2.455257 1.372247 1.375081 1.062893 1.195467 1.250254 1.661067 2.005849 1.643112 1.400329 1.336671 1.137454 1.214567 1.209234 1.189490 1.262834 1.397733 1.464851 1.301906 1.083044 1.198639 1.601813 1.374197 1.756246 1.537240 1.510567 1.393253 1.607629 1.253984 1.257672 1.448779 1.409778 1.626472 1.245455 1.598560 1.309112 1.484969 1.243582 1.486631 1.562524 1.537205 1.723071 1.285086 1.377560 1.421480 1.488836 1.378419 1.580391 1.506810 1.447356 1.478969 1.597956 1.453260 1.397341 1.624758 1.824239 1.454389 1.646832 1.815666 1.795992 1.952007 1.959301 2.030899 1.889184 1.795344 2.005757 1.897576 2.047079 1.974631 2.145340 1.941895 2.028679 2.062100 2.021961 2.352758 2.155449 2.483774 2.717464 2.235797 2.023553 2.044480 1.959322 2.848851 2.455692 1.971929 1.812658 2.050747 2.060799 1.909808 3.041276 2.378823 2.472632 2.069603 2.258535 2.831240 2.117666 2.961307 2.874209 1.929117 2.156052 2.176855 2.279179 2.319100 2.273731 2.077371 2.708585 2.194394 2.433938 2.521290 2.286162 2.676004 2.486796 2.622667 2.769557 2.680446 2.767685 2.647039 2.768545 2.909521 2.987703 2.940776 3.119124 3.100815 2.999942 3.128730 3.013371 3.013717 2.752597 2.893041 2.895548 2.962054 2.947257 2.842740 2.757227 2.579578 2.917939 3.010744 2.703369 2.780884 2.593801 2.754572 2.653276 2.796663 2.837502 2.816604 2.779904 2.943580 2.661913 2.860743 2.737493 2.748324 2.739200 2.852512 3.456816 2.981741 3.121262 4.004841 2.929426 3.941820 3.787914 4.106928 6.432050 13.838116 13.874147 13.869780 29.786342 57.405671 57.405557 57.404200 57.414516 57.398304 57.407437 57.407793 57.401871 57.402791 57.404001 57.397425 57.390658 57.395212 57.387123 57.372388 57.394323 57.381903 80.072073 80.071847 80.070346 80.070951 80.068904 135.435072 495.291042 1.424025484691D+03 PT4929.800S 2018-01-21T08:35:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.339362 -0.161300 -0.181200 -0.046014 -0.070785 -0.058183 -0.566679 -0.411435 -0.014827 -0.418145 -0.727269 -0.728178 0.158664 0.076884 -0.235351 -0.350937 -0.058536 -0.817301 0.263382 0.200223 -0.307237 -0.383905 -0.242514 -0.193964 0.231793 0.220644 0.207156 0.227522 0.260900 0.220205 0.223352 0.211002 0.219886 0.225147 0.216273 0.269687 0.302826 0.289321 0.248463 0.318825 0.318087 0.256098 0.232729 0.235325 0.00000 -13.99834 -13.99555 -10.00686 -9.99063 -9.97556 -9.97257 -9.96152 -9.94683 -9.93242 -9.92986 -9.92982 -9.92060 -9.91956 -9.91856 -9.91479 -9.91174 -9.90175 -9.88903 -9.88662 -7.69192 -5.71514 -5.70977 -5.70170 -1.10022 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0.53685 1.17432 0.81420 0.72608 0.62632 0.87499 0.92605 0.85278 0.08117 0.22040 0.10190 1.17436 0.81420 0.72405 0.55732 0.84676 0.85041 0.90215 0.04064 -0.00736 0.11639 1.17429 0.81424 0.73301 0.66265 0.74804 0.96877 0.92521 0.06286 0.20378 0.11914 1.17426 0.81435 0.72471 0.69686 0.90391 0.89132 0.90596 0.20721 0.18264 0.21510 1.17426 0.81435 0.72461 0.69824 0.91769 0.87691 0.90755 0.22807 0.15466 0.21694 1.17428 0.81405 0.76902 0.25130 0.87751 0.88550 0.83046 0.06628 -0.04584 0.20897 1.17420 0.81398 0.75137 0.37107 0.91054 0.85135 0.87882 -0.15508 0.08484 0.23102 1.17440 0.81419 0.77708 0.43683 0.87537 0.86867 0.82627 0.11222 0.13022 0.22677 1.17441 0.81394 0.74730 0.69970 0.89821 0.88526 0.77299 0.05392 0.04674 0.24483 1.17442 0.81430 0.78151 0.23715 0.87278 0.86015 0.79659 0.31151 0.01252 0.19040 1.17430 0.81412 0.71593 0.85661 0.83370 0.83695 0.98389 0.07376 0.14438 0.34794 1.17434 0.81399 0.74881 0.41036 0.88802 0.80843 0.90722 -0.11912 0.20000 -0.14636 1.17454 0.81383 0.77888 0.36427 0.90644 0.84105 0.73434 -0.00453 0.17889 0.04302 1.17441 0.81404 0.75525 0.54448 0.90975 0.76915 0.92534 0.05988 0.22007 0.14679 1.17435 0.81412 0.75126 0.53921 0.89163 0.79323 0.94601 0.09311 0.23513 0.12244 1.17440 0.81417 0.75428 0.52003 0.90044 0.77731 0.93192 0.03518 0.22574 0.10339 1.17443 0.81416 0.75697 0.52450 0.92574 0.76950 0.90430 0.14867 0.23208 -0.05102 0.51265 0.25302 0.51388 0.27463 0.51695 0.27506 0.51509 0.25900 0.51177 0.23305 0.51111 0.27318 0.51079 0.27041 0.51211 0.27893 0.51094 0.27447 0.51068 0.26707 0.51197 0.27839 0.51266 0.22233 0.50604 0.18713 0.50590 0.20603 0.51416 0.23808 0.48917 0.18193 0.48967 0.18329 0.50948 0.23519 0.51509 0.25352 0.51490 0.25014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.276754 -0.200149 -0.171909 -0.050720 -0.068714 -0.057602 -0.590937 -0.398214 -0.018908 -0.411997 -0.716319 -0.713281 0.168465 0.087892 -0.242034 -0.337296 -0.051349 -0.781585 0.314312 0.169263 -0.319150 -0.360482 -0.236861 -0.199330 0.234328 0.211497 0.207998 0.225912 0.255187 0.215709 0.218806 0.208966 0.214584 0.222249 0.209635 0.265011 0.306830 0.288066 0.247759 0.328899 0.327039 0.255330 0.231385 0.234961 0.00000 -1.00108006e+00 1.03962788e+00 -4.95235853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5445 2.6425 -1.2588 3.8783 -105.3358 -142.1345 -149.5969 2.3446 -6.5738 -0.0612 27.0200 -9.7788 -17.2412 2.3446 -6.5738 -0.0612 93.6717 89.8093 -3.4935 -25.0548 -59.9150 -15.6151 17.3899 0.3549 6.5984 -6.8543 -15495.0976 -1285.8251 -739.9085 -314.3744 -104.2780 -5.9024 -45.7078 -58.1935 -53.7424 -3268.9295 -2982.9491 -406.3996 0.9166 15.7672 -21.6679 0 -1430.0874098 5.934E-9 3.184E-5 20.0886982,-7.2702912,-12.818407,1.7431672,-4.8874535,-0.0455058 C01 [X(C17H20F1N5S1)] -1.0010801 1.0396279 -0.4952359 @ 0.000003593 -0.000016505 -0.000012808 -0.000035955 0.000009140 0.000082335 0.000003655 -0.000041148 0.000030881 -0.000010324 0.000004367 0.000061636 -0.000019346 -0.000024743 0.000033595 0.000026240 -0.000089141 0.000008935 -0.000001677 -0.000018127 0.000003289 -0.000003778 -0.000010593 -0.000052200 -0.000006574 0.000004778 -0.000017996 -0.000009631 0.000018246 -0.000006490 0.000013386 0.000010926 -0.000010338 0.000007491 -0.000024195 -0.000000961 -0.000039869 0.000032337 0.000047182 0.000076155 -0.000042810 -0.000095926 -0.000009426 0.000021338 -0.000050697 -0.000048849 0.000077132 0.000022227 0.000016214 0.000043953 -0.000035211 0.000078479 0.000022094 0.000003545 -0.000097760 0.000002270 0.000050130 0.000088856 -0.000028666 -0.000161285 0.000011942 -0.000014138 -0.000007838 -0.000022217 0.000006283 0.000074691 -0.000008152 0.000009307 0.000033615 0.000000844 -0.000005224 -0.000026872 0.000004038 -0.000003358 0.000010839 0.000002209 0.000002656 0.000007028 -0.000002282 -0.000002255 0.000008615 -0.000007262 0.000004757 -0.000011145 -0.000006217 0.000015169 -0.000004607 -0.000005242 0.000003480 -0.000013112 0.000006484 -0.000003996 -0.000005770 -0.000002004 -0.000000457 0.000004200 0.000007063 -0.000001812 -0.000001589 -0.000005497 -0.000005164 -0.000001795 -0.000001236 0.000012984 0.000012486 0.000015615 -0.000000553 -0.000000314 -0.000015896 -0.000005720 0.000002585 -0.000006268 0.000017394 0.000009982 0.000013088 0.000001603 -0.000001203 -0.000004273 0.000011820 0.000011895 0.000002986 0.000007869 0.000015455 -0.000002929 -0.000006393 -0.000012623 -0.000001390 0.000004273 0.000001554 -0.000004285 0.000000825 -0.000005920 325.27880319999974 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243162 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H20FN5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.27880319999974 0 1 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31341.inp" -scrdir="/scratch/" chk=000243162-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243162 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 32 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000052 0.075985 0.025994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.496475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.2690583333 288 668 288 91 91 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.27880319999974 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909552 0.000000 5.047978 8.389506 0.000000 3.343215 6.914242 2.303061 0.000000 4.677725 7.442061 2.471425 3.648507 0.000000 2.757273 5.176972 4.089470 3.772990 2.466226 0.000000 5.091882 6.857450 4.802085 5.493319 2.349273 2.340458 0.000000 7.148879 9.951229 2.505153 4.513848 3.684921 5.807499 5.772886 0.000000 8.677258 11.424606 3.907318 6.010027 4.878106 7.169655 6.778750 1.554925 0.000000 6.492583 9.714297 1.474329 3.723920 3.090344 5.222950 5.374299 1.547682 2.608904 0.000000 9.474821 12.472726 4.509509 6.481100 5.984834 8.240630 8.050319 2.580723 1.549011 3.162958 0.000000 9.146936 11.857688 4.493152 6.760137 4.821996 7.256329 6.399723 2.578662 1.549150 3.154503 2.554859 0.000000 4.105495 7.298808 1.394537 2.336859 1.358337 2.716897 3.534061 3.349377 4.762993 2.553687 5.638881 5.084266 0.000000 2.805633 6.264944 2.249954 1.408479 2.494704 2.403554 4.109855 4.449210 5.953707 3.687190 6.709189 6.444542 1.431814 0.000000 4.627558 8.123893 1.409386 1.343150 3.570494 4.504447 5.761531 3.455342 4.865147 2.591936 5.193253 5.695492 2.241565 2.169516 0.000000 1.813999 5.070327 3.567499 2.600050 2.863776 1.356688 3.586577 5.596060 7.076695 4.925550 7.973262 7.416688 2.412000 1.419116 3.577152 0.000000 4.044352 6.414328 3.615643 4.115882 1.372142 1.385178 1.377983 4.966312 6.178430 4.436197 7.337401 6.071638 2.264048 2.732893 4.443430 2.360248 0.000000 1.917607 2.873219 6.414062 5.094477 5.329019 2.899232 4.844859 8.349160 9.816765 7.761045 10.791605 10.073778 5.220489 4.217174 6.284230 2.847018 4.260231 0.000000 2.795839 2.426721 7.718869 6.137200 6.809684 4.398315 6.306678 9.720732 11.216658 9.115011 12.136653 11.535087 6.606164 5.477187 7.414197 4.196845 5.762330 1.505742 0.000000 3.697815 1.412861 8.600340 6.963168 7.723206 5.335588 7.167717 10.431587 11.935895 9.991328 12.899072 12.334731 7.513991 6.373553 8.248681 5.134520 6.674316 2.548164 1.412951 0.000000 3.512262 3.701931 8.351768 6.688935 7.560697 5.226554 7.110705 10.536301 12.026018 9.760347 12.847860 12.309832 7.302986 6.144813 7.970736 4.955166 6.559793 2.558408 1.420001 2.408620 0.000000 4.887478 2.412911 9.879407 8.114778 9.097605 6.707295 8.535712 11.757131 13.274984 11.295290 14.196721 13.708842 8.839548 7.642690 9.430879 6.448695 8.056423 3.859829 2.485084 1.404326 2.828822 0.000000 4.738559 4.198577 9.659904 7.873966 8.958059 6.617298 8.487600 11.852886 13.359403 11.088882 14.151312 13.688649 8.657336 7.447524 9.183247 6.301040 7.959899 3.857144 2.469326 2.785790 1.411653 2.449129 0.000000 5.314088 3.700077 10.356682 8.518674 9.647397 7.255515 9.122113 12.414720 13.939298 11.796131 14.782756 14.339243 9.347337 8.112236 9.851605 6.945112 8.620915 4.366259 2.860622 2.418410 2.449256 1.412737 1.415519 0.000000 6.785511 9.291255 2.718317 4.594843 3.135690 5.200688 4.984268 1.107094 2.185048 2.163209 3.525796 2.803740 3.091648 4.235356 3.791754 5.175570 4.295649 7.795462 9.204924 9.859255 10.113379 11.214715 11.443737 11.946957 0.000000 7.089104 9.832340 2.736023 4.302653 4.311106 6.136351 6.438824 1.108419 2.186492 2.172957 2.810028 3.525695 3.700354 4.510243 3.248227 5.720834 5.501779 8.435723 9.726139 10.346738 10.567071 11.626389 11.826865 12.314741 1.781820 0.000000 9.137442 11.600910 4.646820 6.594169 5.467278 7.645120 7.214559 2.142870 1.110272 3.518252 2.158059 2.158028 5.399718 6.524575 5.525832 7.581024 6.677904 10.229840 11.619531 12.229389 12.523893 13.566933 13.839480 14.323692 2.449793 2.449423 0.000000 7.069681 10.474399 2.094964 4.025612 4.072191 6.080074 6.369063 2.201423 2.883697 1.104371 2.851758 3.553719 3.379269 4.305086 2.739606 5.635300 5.390336 8.476190 9.764006 10.673312 10.311045 11.931352 11.603663 12.356802 3.093682 2.539282 3.865640 0.000000 6.772508 9.967200 2.086446 4.348083 2.802077 5.138243 4.893048 2.191134 2.870826 1.103493 3.555443 2.827912 2.708339 4.025504 3.379774 5.087681 4.154329 7.844195 9.250588 10.204170 9.854727 11.533944 11.222051 11.996714 2.513791 3.093681 3.849352 1.789000 0.000000 9.378798 12.352139 4.580888 6.270631 6.355031 8.437799 8.518713 2.796786 2.207299 3.453061 1.106389 3.525322 5.805878 6.695798 4.986285 8.014132 7.678296 10.816059 12.095464 12.793078 12.817697 14.048968 14.073206 14.650007 3.797686 2.572623 2.532273 3.034013 4.120606 0.000000 10.548635 13.477778 5.583358 7.584746 6.900354 9.216267 8.853447 3.536211 2.198079 4.198338 1.105597 2.813511 6.664222 7.780128 6.298681 9.017037 8.244498 11.822164 13.186527 13.939133 13.913242 15.248215 15.226464 15.853815 4.357291 3.787032 2.478809 3.897019 4.447529 1.787475 0.000000 9.333086 12.559855 4.293496 6.282149 5.865869 8.129547 7.982373 2.919972 2.210598 2.924012 1.106658 2.816644 5.477272 6.542933 4.963126 7.834742 7.237809 10.677249 12.009246 12.869289 12.612012 14.153314 13.917642 14.640989 3.924752 3.278958 3.096722 2.339740 3.187428 1.790666 1.780138 0.000000 10.245723 12.889015 5.572465 7.832406 5.890481 8.320786 7.337380 3.533613 2.198283 4.196536 2.822927 1.105713 6.189473 7.547016 6.732697 8.514031 7.106892 11.149902 12.617179 13.400038 13.403430 14.778540 14.784647 15.427246 3.775183 4.356677 2.471443 4.458476 3.880836 3.838963 2.630309 3.184387 0.000000 8.782799 11.249173 4.532962 6.737903 4.316812 6.689807 5.606680 2.781579 2.205357 3.420556 3.523607 1.105839 4.826623 6.213323 5.833405 7.017310 5.441592 9.535107 11.020048 11.781820 11.856668 13.173675 13.244417 13.853935 2.552988 3.785982 2.538812 4.096527 2.979121 4.383226 3.836170 3.830153 1.789305 0.000000 9.006646 11.948847 4.288880 6.590360 4.653615 7.117692 6.279191 2.926866 2.211059 2.925587 2.809370 1.106361 4.903445 6.278827 5.511440 7.267694 5.929007 9.947456 11.400607 12.304492 12.064559 13.666913 13.450190 14.197123 3.284232 3.932406 3.096344 3.183250 2.334887 3.831766 3.157971 2.618065 1.781106 1.787780 0.000000 5.497903 8.978756 2.185957 2.158445 4.564345 5.588573 6.811299 3.666957 4.904031 2.897392 4.916556 5.904027 3.277608 3.229270 1.088417 4.615788 5.512282 7.243092 8.290210 9.088595 8.790602 10.211437 9.941290 10.599330 4.253059 3.260038 5.561625 2.649293 3.818967 4.539036 6.003844 4.654818 6.861335 6.223148 5.722217 0.000000 2.469402 2.475008 6.461813 5.350647 5.180737 2.792696 4.497159 8.136539 9.574571 7.736598 10.658652 9.821409 5.217248 4.364710 6.459167 2.999798 4.049067 1.098412 2.181005 2.703528 3.461067 4.098917 4.635109 4.889408 7.467317 8.225518 9.885224 8.548582 7.822877 10.694953 11.655520 10.647784 10.869367 9.199657 9.802741 7.449021 0.000000 2.461350 3.835578 6.358537 5.289098 5.044509 2.646346 4.338619 8.350998 9.759562 7.638412 10.739199 9.864203 5.103393 4.275344 6.383169 2.901546 3.898877 1.100054 2.179858 3.400188 2.774800 4.607672 4.152126 4.900893 7.805600 8.570762 10.252479 8.355584 7.575744 10.864459 11.750855 10.546299 10.933042 9.312536 9.645238 7.381070 1.792321 0.000000 3.482366 4.588054 7.949384 6.387046 7.176960 4.975050 6.798473 10.231650 11.687297 9.325622 12.455016 11.901924 6.926222 5.831443 7.609789 4.713822 6.231777 2.757033 2.168330 3.403197 1.095948 3.924754 2.178726 3.443188 9.869610 10.332501 12.268286 9.826892 9.350764 12.476334 13.516037 12.135753 12.994594 11.491214 11.567630 8.427358 3.795253 2.599523 0.000000 5.085052 6.360525 5.665346 6.071597 3.270415 2.499883 1.015512 6.729808 7.764470 6.340557 9.049212 7.393355 4.333270 4.663425 6.506924 3.852887 2.071233 4.456106 5.836727 6.651152 6.648963 7.983760 7.981980 8.573341 5.911273 7.342074 8.160049 7.325387 5.889639 9.492273 9.856299 8.989229 8.313668 6.569198 7.285765 7.580511 4.050189 3.897435 6.399103 0.000000 6.024260 7.820834 4.963343 6.035557 2.527176 3.269070 1.015666 5.566461 6.372259 5.254909 7.682901 5.797555 3.863173 4.715066 6.094949 4.421069 2.073503 5.858990 7.322217 8.173223 8.110038 9.542932 9.489328 10.135254 4.766504 6.358728 6.800139 6.260292 4.631700 8.259425 8.397403 7.630221 6.660829 4.943169 5.682980 7.089508 5.494176 5.338426 7.763244 1.773426 0.000000 5.694238 2.624254 10.590442 8.828311 9.820700 7.466012 9.234754 12.343282 13.854491 11.990584 14.803795 14.334682 9.568125 8.384804 10.130113 7.220064 8.786295 4.714470 3.461189 2.166320 3.922209 1.093837 3.453328 2.197320 11.766505 12.160534 14.072315 12.648945 12.272100 14.617942 15.842545 14.826310 15.387977 13.775784 14.361520 10.888356 4.764660 5.528238 5.018088 8.667878 10.226750 0.000000 5.487520 5.293375 10.250581 8.454911 9.618292 7.348727 9.183927 12.533250 14.026917 11.670431 14.754281 14.330068 9.294324 8.091913 9.741465 7.009907 8.656574 4.732306 3.456123 3.880579 2.175275 3.441165 1.094798 2.180310 12.181025 12.526778 14.565671 12.121244 11.774787 14.686437 15.833761 14.451653 15.428488 13.926011 14.022312 10.457574 5.592818 4.867062 2.507347 8.692504 10.166573 4.363318 0.000000 6.355012 4.582933 11.394723 9.500268 10.736787 8.349788 10.206515 13.463888 14.994845 12.842786 15.815187 15.417972 10.413512 9.156631 10.839274 8.017814 9.715434 5.461199 3.955576 3.413518 3.443359 2.173646 2.184083 1.094954 13.009824 13.334736 15.373493 13.378067 13.060833 15.655593 16.891327 15.669456 16.507338 14.941254 15.273794 11.548500 5.963709 5.977205 4.350763 9.640031 11.218463 2.533331 2.517263 0.000000 C17H20FN5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.27880319999974 AuxInfo=1/0/N:11,12,23,24,21,22,8,10,18,15,9,19,20,14,13,16,17,2,7,4,5,6,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44SFNN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s3s5;s4s13;s3s4;s1s6s14;s5s6s7;s1;s18;s2s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s18;s21;s7;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6351623 0.0733389 0.0702066 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= 17766 NPrTT= 89816 LenC2= 13424 LenP2D= 40879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.96D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1429.68513857641 -1429.73283846958 -0.047699893164 -1430.02040620200 -0.287567732419 -1430.03163575475 -0.011229552752 -1430.08307676920 -0.051441014453 -1430.08645323496 -0.003376465758 -1430.08715881106 -0.000705576100 -1430.08719749576 -0.000038684697 -1430.08720650703 -0.000009011276 -1430.08731355356 -0.000107046533 -1430.08731387631 -0.000000322741 -1430.08731378103 0.000000095272 -1430.08731406739 -0.000000286354 -1430.08731408185 -0.000000014466 -1430.08731408323 -0.000000001375 -1430.08731408332 -0.000000000091 -1430.08731408331 0.000000000013 -1430.08731408 17 1.424025955325e+03 -7.432552184801e+03 2.538169857059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048383. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.79D+02 1.55D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.33D+02 2.97D+00. 132 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 8.52D-01 8.74D-02. 132 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 4.73D-04 2.24D-03. 92 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 9.74D-08 2.79D-05. 15 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.23D-11 2.55D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.76D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.492 -5.078 218.294 4.076 1.541 161.627 591.957 -14.038 450.732 16.752 6.359 306.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4133.500S 2018-01-21T08:53:05.000+01:00 -88.09109 -24.27237 -14.06060 -14.01461 -13.99875 -13.99834 -13.99555 -10.00686 -9.99064 -9.97556 -9.97256 -9.96152 -9.94682 -9.93242 -9.92985 -9.92982 -9.92060 -9.91956 -9.91856 -9.91479 -9.91172 -9.90173 -9.88903 -9.88661 -7.69191 -5.71513 -5.70976 -5.70169 -1.10023 -0.95101 -0.91224 -0.83660 -0.82568 -0.80893 -0.79467 -0.73892 -0.73461 -0.70246 -0.68495 -0.68249 -0.66907 -0.62234 -0.61894 -0.59762 -0.58568 -0.58359 -0.56108 -0.53982 -0.53257 -0.51029 -0.49525 -0.48609 -0.47904 -0.46065 -0.44363 -0.43760 -0.43578 -0.43235 -0.41873 -0.40946 -0.40386 -0.39892 -0.39504 -0.39375 -0.38679 -0.38401 -0.37393 -0.36751 -0.36368 -0.35835 -0.34256 -0.34036 -0.33597 -0.32734 -0.31913 -0.31448 -0.30782 -0.30379 -0.29300 -0.29199 -0.28940 -0.28598 -0.26822 -0.26590 -0.23607 -0.22921 -0.22866 -0.22280 -0.20608 -0.19917 -0.18091 -0.06273 -0.05824 -0.04191 -0.02509 0.00085 0.00437 0.04099 0.05012 0.06589 0.06950 0.07669 0.09334 0.09472 0.09618 0.10402 0.10586 0.11709 0.11856 0.12125 0.12666 0.12892 0.13142 0.13362 0.13850 0.14336 0.14979 0.15409 0.15754 0.16038 0.16716 0.17353 0.17547 0.18347 0.18778 0.19566 0.20094 0.20443 0.21057 0.21802 0.22597 0.23317 0.23602 0.24170 0.24606 0.24719 0.25479 0.26101 0.26385 0.26872 0.27336 0.28004 0.28191 0.28743 0.29350 0.29758 0.30387 0.31016 0.31586 0.32264 0.32763 0.32844 0.33597 0.33748 0.34346 0.34615 0.34746 0.35161 0.35498 0.35826 0.36659 0.37031 0.37342 0.38772 0.39029 0.39355 0.39542 0.40335 0.40553 0.40946 0.41687 0.42036 0.42920 0.43032 0.44033 0.45391 0.45911 0.46063 0.47106 0.47656 0.48770 0.49077 0.49580 0.50535 0.51061 0.52370 0.53044 0.55060 0.56044 0.56389 0.57373 0.58858 0.59426 0.60126 0.60434 0.61455 0.62862 0.63553 0.64517 0.65376 0.66813 0.68729 0.69034 0.71308 0.71980 0.74137 0.74667 0.75854 0.78435 0.79222 0.80929 0.83641 0.85659 0.87159 0.87519 0.88922 0.89834 0.90389 0.91709 0.92418 0.93568 0.94333 0.94637 0.95276 0.95776 0.97199 0.99390 1.01325 1.01815 1.02859 1.03319 1.05038 1.05729 1.07329 1.07961 1.09231 1.10932 1.12177 1.13189 1.13290 1.14539 1.16293 1.17528 1.18529 1.19181 1.19912 1.23399 1.25539 1.25905 1.29100 1.31748 1.33297 1.35032 1.39034 1.42842 1.44840 1.47210 1.49062 1.55469 1.92640 5.13783 5.16117 5.28218 7.47601 22.30000 22.36420 22.44285 22.48465 22.49977 22.50620 22.55530 22.56413 22.60238 22.60436 22.62261 22.64171 22.64248 22.66519 22.66935 22.73579 22.76219 31.45703 31.49376 31.53608 31.54895 31.57148 52.99122 191.73479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.276822 -0.200129 -0.171960 -0.050744 -0.068747 -0.057610 -0.590949 -0.398154 -0.018477 -0.411921 -0.716434 -0.713416 0.168571 0.088024 -0.242073 -0.337456 -0.051330 -0.781596 0.314466 0.169162 -0.319244 -0.360489 -0.236894 -0.199299 0.234296 0.211448 0.207884 0.225906 0.255140 0.215699 0.218808 0.208950 0.214592 0.222236 0.209616 0.265009 0.306829 0.288056 0.247777 0.328895 0.327042 0.255333 0.231407 0.234957 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 S F N N N N N C C C C C C C C C C C C C C C C C 0.276822 -0.200129 -0.171960 -0.050744 -0.068747 -0.057610 0.064988 0.047590 0.189407 0.069124 -0.072978 -0.066973 0.168571 0.088024 0.022937 -0.337456 -0.051330 -0.186710 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