Gaussian 09 GINC-KIMIK2065 CBGUSER 000199172 EM64L-G09RevD.01 2-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 340.27519999999976 0 1 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16322.inp" -scrdir="/scratch/" chk=000199172.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 000199172 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 32 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 12 14 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 16 19 13 15 10 12 14 11 15 17 13 15 18 11 14 19 20 19 37 38 11 13 16 26 27 28 29 30 31 32 33 34 35 36 21 22 23 39 24 40 25 41 25 42 43 1.8097 1.7906 1.2172 1.2167 1.4071 1.4751 1.3888 1.3934 1.4283 1.4829 1.4375 1.4295 1.4893 1.3898 1.3735 1.2961 1.426 1.3981 1.0136 1.0111 1.4231 1.4419 1.5289 1.1187 1.1232 1.0902 1.1117 1.1127 1.1067 1.1047 1.1049 1.1064 1.1037 1.1038 1.409 1.4076 1.3948 1.089 1.3966 1.088 1.4 1.0902 1.398 1.0898 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 12 11 11 15 13 13 15 11 19 19 19 37 4 4 11 5 5 7 4 4 4 16 16 26 2 2 6 4 4 7 3 3 5 1 1 1 12 12 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 8 8 8 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 19 12 14 14 15 17 17 15 18 18 14 20 37 38 38 11 13 13 7 10 10 16 26 27 26 27 27 6 10 10 7 28 28 5 6 6 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 9 9 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 24 43 43 104.4988 125.0603 106.9912 127.8687 119.8519 120.2497 119.8961 126.2146 118.3933 115.3911 105.1001 125.6894 117.8908 119.571 113.6045 105.5013 130.43 124.0632 128.924 120.5151 110.5608 110.3893 108.1218 108.7541 111.8927 110.4886 107.0719 120.3534 127.7001 111.9464 111.84 123.7669 124.3927 120.7296 121.8625 117.4078 110.3801 106.6949 110.1123 111.425 111.7984 106.2334 110.1695 110.153 110.1925 109.0138 109.002 108.2682 109.9158 110.3577 110.3755 108.981 108.9328 108.2352 117.5813 111.4787 130.8349 117.0869 122.3681 120.3696 119.3554 120.0379 120.6065 119.3828 120.3916 120.2011 120.5044 119.6501 119.8453 120.4729 119.6235 119.9034 119.914 119.9808 120.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 16 16 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 20 20 19 19 37 37 38 38 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 8 8 22 22 8 8 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 19 19 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 19 19 20 20 19 19 19 19 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 29 30 8 9 11 13 11 13 16 26 27 16 26 27 7 28 7 28 7 10 7 10 3 6 3 6 31 32 33 31 32 33 2 10 2 10 3 5 3 5 34 35 36 34 35 36 5 10 4 28 1 9 21 22 1 8 1 8 5 7 5 7 2 6 2 6 1 29 30 1 29 30 1 29 30 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 43 -78.1232 160.6623 45.7878 8.8697 -174.4543 -177.7331 3.1061 -0.7701 -179.931 98.2625 -139.0406 -23.1069 -78.0574 44.6394 160.5732 0.8321 -179.4031 177.6829 -2.5523 -179.7475 0.1856 -0.3035 179.6296 179.9375 -0.2065 0.4915 -179.6525 -179.6341 60.0662 -59.3237 -0.1903 -120.49 120.1201 179.8125 -0.3143 0.1899 -179.937 -179.8531 0.2926 -0.2205 179.9252 0.2087 -120.0184 120.3872 -179.4543 60.3186 -59.2758 179.948 0.0096 -0.5215 179.7154 178.2476 2.337 132.6206 -52.1811 166.5589 -17.336 21.353 -162.5418 -179.4638 0.4806 -0.2349 179.7095 -0.8373 179.3011 -179.8612 0.2772 147.4875 -94.1541 24.5551 27.0248 145.3832 -95.9077 -92.1783 26.18 144.8892 175.3237 -4.5083 0.0242 -179.8078 -174.938 3.2659 0.1066 178.3106 0.048 -179.8026 179.879 0.0284 -0.3114 179.5407 -178.5188 1.3333 -0.2513 -179.9113 179.599 -0.061 0.3847 -179.9557 -179.467 0.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 14787 LenP2D= 45239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00283 0.00435 0.00539 0.00616 0.00964 0.01007 0.01169 0.01181 0.01277 0.01383 0.01455 0.01476 0.01521 0.01632 0.01693 0.01817 0.01867 0.01911 0.01966 0.02035 0.02079 0.02097 0.02104 0.02106 0.02123 0.02131 0.02142 0.03006 0.03634 0.04252 0.04608 0.04879 0.05271 0.05447 0.05888 0.07340 0.07392 0.07558 0.07608 0.09168 0.11308 0.12761 0.13839 0.15180 0.15837 0.15988 0.15991 0.15999 0.16000 0.16000 0.16001 0.16004 0.16016 0.16029 0.16047 0.16079 0.16162 0.20106 0.21077 0.21998 0.21999 0.22359 0.23219 0.23586 0.24397 0.24666 0.24851 0.24955 0.24996 0.25001 0.25007 0.25024 0.25128 0.25221 0.25823 0.26203 0.26874 0.28280 0.29632 0.31533 0.31889 0.32348 0.32436 0.32974 0.33030 0.33146 0.33166 0.33250 0.33290 0.33761 0.34512 0.34757 0.34800 0.34858 0.34937 0.35040 0.35107 0.35162 0.36362 0.37862 0.38539 0.39132 0.40051 0.40854 0.41180 0.41544 0.42005 0.42616 0.44856 0.45065 0.45439 0.45536 0.45858 0.45898 0.45922 0.46441 0.47115 0.48727 0.50501 0.69682 0.76390 0.96792 RFO step: Lambda=-2.40290895D-07. 1 2 3 0.00265602 0.00000218 0.00000000 0.00000084 0.00000021 0.00000021 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 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 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 3.55396 3.50522 2.40517 2.38831 2.65547 2.79412 2.61820 2.61982 2.67364 2.78938 2.71822 2.69706 2.79930 2.62471 2.57148 2.46367 2.68768 2.61710 1.92742 1.92342 2.65632 2.72019 2.91182 2.08190 2.08256 2.05529 2.08202 2.08095 2.07774 2.08398 2.08383 2.07801 2.08293 2.08276 2.68855 2.69717 2.66543 2.06915 2.66927 2.07291 2.67568 2.07106 2.67228 2.07158 2.06954 1.73308 2.21458 1.85484 2.21317 2.09015 2.10251 2.09052 2.21816 2.05491 2.01011 1.80979 2.16931 2.08219 2.11690 2.07576 1.83614 2.29222 2.15482 2.20633 2.12584 1.95102 1.93851 1.87680 1.89964 1.90768 1.92063 1.92012 2.13061 2.20986 1.94268 1.97291 2.13345 2.17682 2.13468 2.11389 2.03462 1.93521 1.83646 1.86341 1.94322 1.93464 1.94707 1.87774 1.92020 1.91988 1.92503 1.92571 1.89545 1.87278 1.92122 1.92000 1.93042 1.93104 1.88869 2.09858 1.95037 2.23408 2.06832 2.13967 2.07305 2.10233 2.06854 2.11232 2.09986 2.08875 2.09343 2.10478 2.08499 2.09339 2.10447 2.08476 2.09393 2.08167 2.10077 2.10068 -1.37390 2.80633 0.73523 0.09185 -3.03205 -3.11771 0.02367 -0.01116 3.13022 1.30719 -2.88944 -0.80992 -1.79238 0.29417 2.37370 0.01044 -3.12963 3.11702 -0.02304 -3.13815 0.00175 0.00142 3.14133 3.13659 -0.00675 -0.00300 3.13685 -3.13670 1.04890 -1.03847 0.00287 -2.09471 2.10110 -3.12243 0.01020 0.01581 -3.13474 3.14016 0.00029 0.00184 -3.13803 0.00500 -2.09670 2.10675 -3.13954 1.04194 -1.03780 3.13738 -0.00267 -0.00490 3.13512 3.07635 -0.08610 2.32408 -0.88879 3.12446 0.00226 0.12279 -2.99940 -3.13130 0.00883 0.01049 -3.13257 -0.02454 3.12651 3.11681 -0.01533 3.03888 -1.20596 0.97243 0.97087 3.00921 -1.09558 -1.13955 0.89879 3.07718 3.09454 -0.04784 0.02145 -3.12093 -3.08174 0.00834 -0.01161 3.07847 -0.01348 3.13493 3.12892 -0.00586 -0.00636 3.12732 -3.09630 0.03738 -0.00468 -3.13376 3.13007 0.00099 0.01456 -3.13954 -3.11907 0.01001 0.00003 0.00002 -0.00001 -0.00004 0.00010 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00004 -0.00010 -0.00002 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00160 -0.00164 -0.00110 0.00077 -0.00093 0.00094 -0.00008 -0.00032 -0.00024 -0.00048 0.00120 0.00133 0.00127 0.00134 0.00147 0.00142 -0.00066 -0.00062 0.00080 0.00040 0.00042 0.00016 -0.00002 -0.00026 0.00116 0.00140 0.00233 0.00257 0.00027 0.00023 0.00065 0.00061 0.00155 -0.00042 0.00106 -0.00091 -0.00097 -0.00102 -0.00115 -0.00088 -0.00093 -0.00107 -0.00107 -0.00112 -0.00125 -0.00010 -0.00006 0.00013 0.00017 0.00010 -0.00004 -0.00013 -0.00027 -0.00004 0.00003 -0.00007 -0.00001 0.00003 0.00004 0.00017 0.00018 -0.00007 0.00002 -0.00013 -0.00004 0.00007 -0.00002 0.00006 -0.00003 0.00010 -0.00002 -0.00002 -0.00006 0.00009 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00012 0.00006 -0.00002 0.00008 -0.00007 -0.00005 0.00017 0.00005 0.00007 -0.00006 0.00005 0.00008 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00020 0.00009 -0.00030 0.00000 0.00002 -0.00002 0.00007 -0.00008 0.00001 0.00017 -0.00017 0.00002 -0.00007 -0.00015 0.00001 -0.00003 0.00002 0.00004 0.00004 -0.00007 0.00009 -0.00002 -0.00015 0.00000 -0.00001 0.00008 -0.00007 0.00018 -0.00008 -0.00020 0.00012 0.00008 0.00006 0.00000 -0.00006 0.00014 -0.00012 0.00012 0.00007 0.00003 -0.00024 0.00005 0.00005 0.00008 0.00002 -0.00016 -0.00005 0.00010 0.00014 0.00002 -0.00022 0.00000 -0.00004 0.00007 -0.00010 0.00003 0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00041 0.00032 0.00060 -0.00061 -0.00043 -0.00003 -0.00035 -0.00019 -0.00051 0.00136 0.00141 0.00142 0.00155 0.00159 0.00160 -0.00001 -0.00011 -0.00016 -0.00026 0.00026 0.00013 -0.00009 -0.00021 0.00045 -0.00050 0.00080 -0.00016 -0.00096 -0.00105 -0.00107 -0.00130 -0.00139 -0.00142 -0.00165 0.00065 -0.00146 0.00084 -0.00086 0.00009 -0.00104 -0.00010 0.00092 0.00104 0.00099 0.00108 0.00121 0.00116 -0.00044 -0.00032 0.00020 0.00030 0.00053 0.00032 0.00007 -0.00022 0.00067 0.00086 0.00224 0.00244 0.00043 0.00032 0.00072 0.00061 0.00175 -0.00067 0.00138 -0.00104 -0.00188 -0.00190 -0.00214 -0.00192 -0.00194 -0.00218 -0.00202 -0.00203 -0.00228 -0.00016 -0.00011 0.00012 0.00017 0.00017 0.00012 -0.00011 -0.00016 -0.00003 0.00004 -0.00008 -0.00001 0.00003 0.00004 0.00008 0.00009 -0.00005 0.00004 -0.00012 -0.00003 0.00006 -0.00004 0.00005 -0.00004 3.55406 3.50520 2.40515 2.38826 2.65557 2.79412 2.61822 2.61983 2.67361 2.78939 2.71824 2.69718 2.79935 2.62468 2.57156 2.46360 2.68763 2.61727 1.92747 1.92350 2.65627 2.72024 2.91190 2.08185 2.08256 2.05527 2.08205 2.08093 2.07776 2.08397 2.08384 2.07805 2.08294 2.08273 2.68859 2.69714 2.66539 2.06917 2.66928 2.07293 2.67570 2.07107 2.67228 2.07158 2.06955 1.73303 2.21479 1.85493 2.21287 2.09015 2.10253 2.09050 2.21823 2.05483 2.01012 1.80996 2.16914 2.08221 2.11683 2.07561 1.83615 2.29219 2.15484 2.20637 2.12587 1.95094 1.93860 1.87678 1.89949 1.90769 1.92062 1.92021 2.13054 2.21003 1.94259 1.97272 2.13357 2.17690 2.13474 2.11388 2.03456 1.93535 1.83634 1.86353 1.94329 1.93466 1.94683 1.87779 1.92025 1.91996 1.92505 1.92556 1.89540 1.87288 1.92136 1.92002 1.93021 1.93104 1.88865 2.09865 1.95027 2.23411 2.06837 2.13962 2.07303 2.10234 2.06852 2.11233 2.09988 2.08874 2.09341 2.10478 2.08501 2.09337 2.10445 2.08473 2.09397 2.08167 2.10074 2.10071 -1.37349 2.80665 0.73582 0.09124 -3.03248 -3.11773 0.02333 -0.01135 3.12971 1.30856 -2.88803 -0.80850 -1.79083 0.29577 2.37530 0.01043 -3.12974 3.11687 -0.02330 -3.13789 0.00189 0.00134 3.14111 3.13704 -0.00725 -0.00220 3.13669 -3.13766 1.04786 -1.03954 0.00157 -2.09610 2.09969 -3.12408 0.01085 0.01435 -3.13390 3.13930 0.00037 0.00080 -3.13813 0.00592 -2.09566 2.10774 -3.13846 1.04314 -1.03664 3.13694 -0.00299 -0.00470 3.13543 3.07688 -0.08578 2.32415 -0.88900 3.12513 0.00313 0.12503 -2.99697 -3.13086 0.00916 0.01121 -3.13196 -0.02278 3.12584 3.11820 -0.01637 3.03699 -1.20786 0.97028 0.96894 3.00727 -1.09777 -1.14157 0.89676 3.07490 3.09437 -0.04796 0.02157 -3.12077 -3.08157 0.00846 -0.01172 3.07831 -0.01351 3.13496 3.12884 -0.00587 -0.00633 3.12735 -3.09622 0.03746 -0.00473 -3.13372 3.12995 0.00095 0.01462 -3.13958 -3.11902 0.00997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.008122 0.002657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.281890e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 12 14 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 16 19 13 15 10 12 14 11 15 17 13 15 18 11 14 19 20 19 37 38 11 13 16 26 27 28 29 30 31 32 33 34 35 36 21 22 23 39 24 40 25 41 25 42 43 1.8807 1.8549 1.2728 1.2638 1.4052 1.4786 1.3855 1.3863 1.4148 1.4761 1.4384 1.4272 1.4813 1.3889 1.3608 1.3037 1.4223 1.3849 1.0199 1.0178 1.4057 1.4395 1.5409 1.1017 1.102 1.0876 1.1018 1.1012 1.0995 1.1028 1.1027 1.0996 1.1022 1.1022 1.4227 1.4273 1.4105 1.0949 1.4125 1.0969 1.4159 1.096 1.4141 1.0962 1.0952 -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 = -0.0001|-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 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 16 10 10 12 11 11 15 13 13 15 11 19 19 19 37 4 4 11 5 5 7 4 4 4 16 16 26 2 2 6 4 4 7 3 3 5 1 1 1 12 12 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 8 8 8 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 19 12 14 14 15 17 17 15 18 18 14 20 37 38 38 11 13 13 7 10 10 16 26 27 26 27 27 6 10 10 7 28 28 5 6 6 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 9 9 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 24 43 43 99.298 126.8864 106.2746 126.8053 119.7568 120.465 119.778 127.0914 117.7374 115.1709 103.6933 124.2922 119.3005 121.2895 118.932 105.2032 131.3347 123.4621 126.4135 121.8014 111.7851 111.0683 107.5326 108.8414 109.3021 110.0439 110.015 122.0751 126.6155 111.3072 113.0396 122.2375 124.7228 122.308 121.1168 116.5752 110.8795 105.2214 106.7653 111.3382 110.8467 111.5589 107.5864 110.0192 110.0011 110.2959 110.3351 108.6013 107.3024 110.0777 110.0076 110.6052 110.6403 108.214 120.2399 111.7477 128.0032 118.5061 122.5942 118.7768 120.4544 118.5187 121.0268 120.313 119.6766 119.9446 120.5951 119.4613 119.9424 120.5772 119.4477 119.9735 119.2706 120.3655 120.36 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 16 16 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 20 20 19 19 37 37 38 38 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 8 8 22 22 8 8 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 16 19 19 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 19 19 20 20 19 19 19 19 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 29 30 8 9 11 13 11 13 16 26 27 16 26 27 7 28 7 28 7 10 7 10 3 6 3 6 31 32 33 31 32 33 2 10 2 10 3 5 3 5 34 35 36 34 35 36 5 10 4 28 1 9 21 22 1 8 1 8 5 7 5 7 2 6 2 6 1 29 30 1 29 30 1 29 30 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 -78.7188 160.7907 42.1253 5.2626 -173.7237 -178.6314 1.3564 -0.6394 179.3484 74.8968 -165.5528 -46.4048 -102.6956 16.8549 136.0028 0.5982 -179.3143 178.5923 -1.3203 -179.8026 0.1005 0.0816 179.9847 179.7134 -0.3867 -0.1716 179.7283 -179.7197 60.0976 -59.5 0.1646 -120.0182 120.3843 -178.9023 0.5847 0.9057 -179.6073 179.9177 0.0165 0.1054 -179.7957 0.2866 -120.1321 120.7076 -179.8826 59.6986 -59.4616 179.7586 -0.1527 -0.2806 179.6294 176.2619 -4.9329 133.16 -50.9238 179.0182 0.1295 7.0355 -171.8531 -179.41 0.506 0.601 -179.483 -1.4058 179.1358 178.5801 -0.8783 174.1148 -69.0967 55.7159 55.6265 172.415 -62.7724 -65.2916 51.4969 176.3096 177.3039 -2.7413 1.2291 -178.8161 -176.5706 0.4778 -0.665 176.3834 -0.7723 179.6181 179.2741 -0.3356 -0.3643 179.182 -177.4048 2.1415 -0.2679 -179.5513 179.3398 0.0565 0.8343 -179.8823 -178.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22739 0.97716 1.00781 1.07822 0.82171 1.79098 1.80766 1.79903 0.21145 0.20931 0.21067 0.61304 0.82016 0.70965 0.31998 0.82154 0.60046 1.13240 0.85928 0.96602 0.84444 1.29838 1.05631 1.06726 0.44112 0.33114 0.25614 1.13242 0.85927 0.96855 0.83673 1.08508 1.11005 1.22576 0.23267 0.37887 0.40499 1.15924 0.83093 0.83227 0.72053 0.97677 1.07585 1.02209 0.08074 0.30677 0.16228 1.15915 0.83109 0.82035 0.71445 0.96110 1.11440 1.01830 0.04195 0.32900 0.18191 1.15926 0.83098 0.82649 0.72567 0.96971 1.09261 1.00203 0.10763 0.33489 0.18471 1.15981 0.83027 0.88581 0.77281 0.88254 0.95462 1.06774 -0.05422 0.29628 0.30257 1.15951 0.83055 0.85674 0.73230 1.10814 0.97364 0.91456 0.31432 0.28983 -0.10519 1.15913 0.83126 0.82687 0.73820 0.94940 1.18664 1.00132 0.16472 0.52448 0.19409 1.17414 0.81408 0.74374 0.35235 0.81759 0.91270 0.92197 -0.04555 0.16750 0.03685 1.17428 0.81409 0.76360 0.32354 0.84967 0.85590 0.88430 -0.05512 0.17698 0.13339 1.17432 0.81421 0.73392 0.65091 0.92360 0.87940 0.83062 0.15602 0.12194 0.07754 1.17441 0.81395 0.78946 0.16362 0.86817 0.80614 0.86709 0.09749 0.13003 0.09549 1.17443 0.81415 0.78122 0.45779 0.96401 0.80181 0.79128 0.10749 0.17962 0.13227 1.17439 0.81439 0.78698 0.14603 0.86847 0.82089 0.83729 0.05707 0.14611 0.14053 1.17429 0.81414 0.72445 0.77888 0.82960 0.91359 0.92745 0.14595 0.19119 0.19962 1.17424 0.81438 0.73406 0.70994 0.98470 0.89913 0.80472 0.20161 0.17800 0.11381 1.17424 0.81437 0.73359 0.70406 0.82837 0.95907 0.89914 0.11180 0.21140 0.17145 1.17440 0.81438 0.77103 0.45223 0.84688 0.80436 0.90691 0.12958 0.20023 0.09588 1.17439 0.81405 0.76441 0.36472 0.81878 0.92185 0.84218 0.12068 -0.09484 -0.00912 1.17435 0.81405 0.75296 0.53316 0.84767 0.89951 0.88521 0.21540 0.16504 0.10984 1.17432 0.81407 0.74935 0.52689 0.83330 0.91098 0.89760 0.18052 0.20285 0.12150 1.17440 0.81413 0.75764 0.50635 0.81975 0.91195 0.88639 0.12045 0.13656 0.07572 1.17440 0.81412 0.75689 0.51128 0.82862 0.90767 0.88215 0.20670 0.08060 0.04487 1.17437 0.81417 0.75397 0.52030 0.83358 0.89019 0.90244 0.17208 0.02264 0.17263 0.50359 0.22328 0.49794 0.22005 0.50404 0.18934 0.50337 0.20395 0.49990 0.20063 0.50106 0.23133 0.50888 0.24558 0.50862 0.24414 0.50170 0.23075 0.50851 0.24301 0.50829 0.24204 0.49345 0.17171 0.49551 0.18037 0.51556 0.22517 0.51777 0.21511 0.51840 0.24701 0.51875 0.24970 0.51899 0.24610 -6.1242 0.0207 -0.8475 6.1826 -142.5861 -152.2666 -149.6195 -1.8499 3.6944 1.3752 5.5713 -4.1092 -1.4621 -1.8499 3.6944 1.3752 -189.1873 -30.6980 87.7254 17.4993 59.0383 -26.2194 -11.4165 -27.8833 41.7598 8.8362 -12061.4734 -903.6151 -3171.2844 491.9647 293.3546 454.3328 492.4500 382.0359 477.7907 -2173.0042 -2141.8108 -683.7379 136.3635 107.2174 95.1142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609639 0.000000 8.809606 4.717871 0.000000 4.163767 3.126957 5.460632 0.000000 7.406907 4.201704 2.347431 3.563155 0.000000 6.626019 2.373470 2.344908 3.753686 2.417737 0.000000 6.286123 4.737200 4.817332 2.290632 2.477324 4.121929 0.000000 2.752460 6.148595 9.390279 4.112306 7.457220 7.568000 5.562833 0.000000 2.694845 7.212271 11.149933 6.002092 9.450207 9.086489 7.797139 2.416819 0.000000 5.044668 2.424343 4.092879 1.405216 2.439617 2.376099 2.313913 5.405603 7.183763 0.000000 6.226807 3.695495 3.588891 2.233053 1.386347 2.742384 1.388934 6.113884 8.143347 1.405666 0.000000 2.824330 3.189785 6.638322 1.478586 4.953132 4.633214 3.714210 3.218092 4.735775 2.579745 3.678142 0.000000 5.235426 1.272761 3.695942 2.592020 2.930050 1.438421 3.684202 6.246179 7.686354 1.439462 2.505852 3.245117 0.000000 5.103737 4.416440 5.745902 1.385492 3.516226 4.522610 1.360769 4.279681 6.488126 2.232808 2.162328 2.561326 3.652728 0.000000 7.618743 3.710150 1.263841 4.198521 1.414830 1.427224 3.740266 8.146488 9.917546 2.829509 2.422955 5.382755 2.565588 4.548404 0.000000 1.880672 3.361744 7.066003 2.489682 5.568454 5.003204 4.538872 2.911366 4.121211 3.280186 4.402158 1.540870 3.650391 3.491896 5.858170 0.000000 8.660134 5.677736 2.831420 4.700294 1.476077 3.782246 2.963251 8.377479 10.522059 3.788694 2.485118 6.160087 4.405999 4.268914 2.500983 6.801672 0.000000 7.337333 2.813431 2.722707 5.058420 3.745468 1.481323 5.603247 8.665182 9.937695 3.749837 4.222452 5.705848 2.499356 5.954153 2.455543 5.912863 4.956470 0.000000 1.854882 6.052795 9.809771 4.644541 8.072295 7.797633 6.432505 1.303719 1.384911 5.833613 6.764454 3.441330 6.412104 5.137329 8.572536 2.846886 9.137799 8.725946 0.000000 4.116224 7.451191 10.368785 5.089938 8.287383 8.701279 6.141366 1.422260 2.960528 6.435439 6.935473 4.398358 7.430671 4.915331 9.134069 4.284169 9.034115 9.885186 2.410789 0.000000 5.120262 8.063351 10.447108 5.504847 8.300055 9.012258 6.087472 2.445073 4.132094 6.761065 7.020324 5.142589 7.867946 5.052894 9.263761 4.950316 8.862235 10.268097 3.550668 1.422721 0.000000 4.848262 8.345805 11.413452 6.011926 9.307626 9.701472 7.094531 2.499396 3.165689 7.405869 7.930766 5.210748 8.389920 5.835542 10.164019 5.310282 10.046222 10.872563 3.087504 1.427281 2.452824 0.000000 6.454606 9.392273 11.543199 6.691301 9.322623 10.236305 7.000251 3.742802 5.133826 7.951386 8.071184 6.413259 9.133940 6.062738 10.383633 6.338508 9.733216 11.539915 4.782058 2.459236 1.410487 2.825064 0.000000 6.244742 9.632891 12.416171 7.108426 10.220816 10.841864 7.881802 3.779791 4.403654 8.500041 8.865863 6.465309 9.582225 6.720514 11.186206 6.622353 10.811568 12.075702 4.454211 2.463219 2.825280 1.412519 2.441810 0.000000 6.942540 10.115230 12.489279 7.418981 10.241160 11.097988 7.853343 4.272891 5.254944 8.756188 8.942583 6.997239 9.929307 6.834171 11.299907 7.071256 10.680931 12.394124 5.156888 2.852307 2.455037 2.455020 1.415907 1.414109 0.000000 2.956004 4.265451 7.506452 2.093177 5.640850 5.617787 3.982126 2.564959 4.227550 3.420066 4.289298 1.101694 4.269769 2.660058 6.243965 2.170316 6.706559 6.748311 2.979632 3.564928 4.423881 4.229460 5.609472 5.454966 6.057677 0.000000 3.056283 2.748284 6.632403 2.110259 5.206938 4.489869 4.337906 4.041788 5.157830 2.811719 4.062587 1.102046 3.083366 3.329095 5.418157 2.180093 6.509516 5.383029 4.007319 5.240420 6.121082 5.879274 7.369372 7.168180 7.838355 1.805363 0.000000 5.113412 5.296868 6.808224 2.170280 4.538115 5.599068 2.172697 3.729202 6.041382 3.273313 3.219402 2.863763 4.658970 1.087612 5.625282 3.755612 5.131972 7.016878 4.758950 4.106263 4.195381 4.951381 5.101097 5.730035 5.809407 2.530549 3.733636 0.000000 2.416367 2.632979 6.520232 2.839654 5.342844 4.382196 4.821146 3.973011 4.941314 3.148764 4.370405 2.196274 3.103083 4.006505 5.382394 1.101758 6.668446 5.107505 3.775633 5.351518 5.947075 6.396431 7.345858 7.712970 8.135900 3.093057 2.486387 4.500471 0.000000 2.438093 4.145870 7.266648 2.726855 5.613101 5.419670 4.354984 2.534633 4.111645 3.582049 4.433764 2.189650 4.190853 3.347526 6.074165 1.101189 6.696820 6.437945 2.799919 3.781475 4.182208 5.003116 5.579585 6.216421 6.468383 2.537093 3.097670 3.468638 1.821571 0.000000 9.462647 6.101617 2.316269 5.598200 2.090074 3.937213 4.032060 9.363576 11.448629 4.529686 3.367085 7.022153 4.862611 5.304082 2.517384 7.604838 1.099494 4.847520 10.064722 10.074025 9.909459 11.103774 10.800042 11.894659 11.767403 7.649012 7.281884 6.204738 7.348355 7.549015 0.000000 8.670088 6.137294 3.587213 4.859759 2.123553 4.407056 2.946039 8.168369 10.384332 4.124180 2.793332 6.313519 4.887418 4.255670 3.223237 6.799507 1.102796 5.617636 9.007505 8.736823 8.404266 9.820199 9.220533 10.515965 10.254144 6.799613 6.828526 5.006544 6.724773 6.518083 1.807267 0.000000 8.966468 6.147928 3.589187 4.849224 2.123263 4.410699 2.936971 8.496430 10.691934 4.120922 2.789013 6.310833 4.891360 4.245476 3.225156 7.157755 1.102714 5.623250 9.320712 9.048662 8.900657 9.945554 9.677376 10.635010 10.524151 6.721177 6.631744 4.997032 7.153673 7.083528 1.807630 1.791073 0.000000 6.731562 2.264940 3.801208 5.049899 4.507097 2.091038 6.024767 8.353652 9.390996 3.908714 4.700296 5.411994 2.487886 6.136594 3.364089 5.512305 5.834197 1.099633 8.258113 9.646716 10.152323 10.588766 11.471861 11.856040 12.272183 6.481652 4.958651 7.146262 4.632811 6.169802 5.842034 6.451432 6.456697 0.000000 7.856350 3.565101 2.689522 5.699848 4.062092 2.128448 6.069416 9.170466 10.454867 4.377050 4.700055 6.392375 3.226867 6.516816 2.734163 6.402467 5.118725 1.102239 9.243474 10.386849 10.664981 11.462247 11.940242 12.651933 12.883571 7.452094 6.190567 7.582216 5.528290 6.805547 4.871773 5.654813 5.936902 1.810314 0.000000 8.182873 3.579133 2.684105 5.693182 4.061665 2.127500 6.068260 9.466826 10.762718 4.374544 4.698945 6.391838 3.229586 6.513709 2.731300 6.782189 5.119445 1.102151 9.551173 10.654343 11.064209 11.574410 12.300951 12.756222 13.104616 7.383904 5.974593 7.580237 6.041402 7.349648 4.871061 5.932485 5.662803 1.810625 1.785805 0.000000 3.665451 8.098491 11.868656 6.614073 10.057386 9.877700 8.234150 2.690305 1.019948 7.867054 8.722381 5.436931 8.488049 6.923677 10.626879 4.925520 11.042903 10.799987 2.083467 2.706879 3.806196 2.625118 4.581847 3.672941 4.535809 4.788310 5.935127 6.337704 5.813971 4.774827 12.010228 10.847898 11.160484 10.300541 11.314422 11.617300 0.000000 2.741256 7.330226 11.501744 6.540998 9.950636 9.352993 8.474662 3.310421 1.017832 7.623033 8.687198 5.193465 7.952808 7.182205 10.292227 4.451626 11.100795 10.073847 2.101940 3.972708 5.108042 4.138313 6.113117 5.340276 6.220530 4.833764 5.463247 6.838911 5.104081 4.586375 11.980549 11.005039 11.321751 9.434063 10.578168 10.908892 1.755196 0.000000 5.041035 7.632473 9.779995 5.152025 7.689144 8.433305 5.606188 2.640526 4.517291 6.282519 6.478510 4.958331 7.370105 4.693221 8.634979 4.597275 8.228110 9.680899 3.742678 2.170388 1.094948 3.439163 2.186432 3.920081 3.452338 4.442198 6.010254 3.978924 5.488713 3.668977 9.242292 7.695299 8.372812 9.616536 9.986949 10.521032 4.374400 5.419748 0.000000 4.565464 8.155735 11.526451 6.066557 9.503580 9.689468 7.396521 2.747507 2.860159 7.453412 8.117375 5.083156 8.325593 6.078894 10.264881 5.272888 10.345483 10.785613 2.958546 2.188767 3.447617 1.096936 3.921172 2.178376 3.446309 4.089980 5.566837 5.282315 6.333524 5.190459 11.381128 10.228440 10.226333 10.419076 11.445425 11.448119 2.436022 3.719246 4.344548 0.000000 7.277214 9.980307 11.770456 7.234437 9.549429 10.634166 7.258920 4.614018 6.081239 8.406627 8.378893 7.126111 9.626648 6.482634 10.664422 7.004057 9.823396 11.963507 5.684497 3.447829 2.170528 3.921006 1.095958 3.436840 2.180594 6.401166 8.135696 5.553171 7.952678 6.143030 10.872470 9.206573 9.786646 11.971724 12.290477 12.735210 5.546571 7.036532 2.513955 5.017006 0.000000 6.943505 10.376679 13.252300 7.905886 11.059183 11.648616 8.714084 4.666662 4.961539 9.308188 9.697974 7.205311 10.368782 7.543401 12.017094 7.454844 11.652647 12.865849 5.189548 3.452589 3.921381 2.172432 3.437531 1.096233 2.179537 6.154478 7.804968 6.548527 8.547087 7.147383 12.738384 11.407622 11.412243 12.616345 13.494317 13.503785 4.177115 5.813734 5.016085 2.499264 4.346304 0.000000 8.032756 11.162437 13.374960 8.398801 11.094198 12.070237 8.670581 5.367843 6.259625 9.721972 9.823986 8.040541 10.934149 7.724771 12.205786 8.153107 11.438700 13.393356 6.236910 3.947456 3.447258 3.447576 2.184463 2.182784 1.095151 7.086937 8.877224 6.674187 9.215732 7.532024 12.528591 10.977528 11.231296 13.304565 13.877944 14.085009 5.476447 7.199018 4.359216 4.350548 2.516550 2.515333 0.000000 0.3912936 0.0910947 0.0762005 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 14414 LenP2D= 43974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.84D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.57087128001 -1495.24621282339 0.324658456613 -1495.91372666524 -0.667513841843 -1495.99955286444 -0.085826199203 -1496.04787657210 -0.048323707663 -1496.05816851303 -0.010291940931 -1496.06014479327 -0.001976280238 -1496.06023264350 -0.000087850226 -1496.06026019325 -0.000027549755 -1496.06016144265 0.000098750601 -1496.06016246676 -0.000001024116 -1496.06015947632 0.000002990449 -1496.06016645881 -0.000006982493 -1496.06016658225 -0.000000123443 -1496.06016658673 -0.000000004477 -1496.06016658696 -0.000000000226 -1496.06016658696 -0.000000000007 -1496.06016658699 -0.000000000029 -1496.06016659 18 1.490500893071e+03 -8.036076137295e+03 2.784428277844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40943756e+00 8.13477186e-03 -3.33434915e-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 16 8 8 7 7 7 7 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 1 1 1 1 -0.009422722 0.011956915 -0.042036296 -0.013202475 0.042616868 -0.065867839 0.063105379 -0.018321296 0.011620592 0.006442158 0.000779301 0.001809047 -0.006066042 0.000434029 0.001729139 0.002285750 -0.003058775 0.004899068 -0.002089932 -0.000509106 0.000724058 -0.005049743 -0.006581435 0.009908804 0.002252434 -0.008750673 0.006612909 0.000698433 -0.007631610 0.013207952 -0.004465624 0.010139065 -0.015866992 0.005418767 0.018125002 0.008036584 0.009930170 -0.035045947 0.053964209 0.012340204 -0.002718926 0.003345512 -0.054359870 0.014147869 -0.007652281 0.012744424 -0.018880926 0.002824157 0.001506049 -0.001066367 0.001288785 0.000257439 0.000913630 -0.001345034 -0.002703556 0.004788394 0.006435305 0.010209509 0.000436490 -0.017801051 0.003099844 -0.003162779 0.000077286 -0.002251557 0.005121087 -0.002628107 0.000547289 -0.010018956 0.005527310 -0.007053921 0.007381344 0.003960706 -0.005501576 -0.001990319 0.010349107 0.004546067 -0.009389125 -0.003765788 -0.006298590 -0.008994354 0.007191325 0.002564127 0.001036900 -0.002394565 -0.004366709 0.003427873 0.002368555 -0.002287714 0.008131914 0.000407751 -0.003899878 0.003435299 -0.004632568 -0.000454168 0.001149197 -0.000761130 -0.000640782 0.000279835 -0.001461571 -0.003946906 -0.002750867 0.005464858 -0.000450538 -0.000313181 0.001722787 -0.000794082 -0.001379573 0.001139384 -0.004051520 0.001076346 0.009465571 0.002398579 0.002766991 -0.010143407 0.002847073 -0.001374342 -0.002769896 0.000416897 0.004535155 -0.003025223 0.000476155 -0.003238703 0.001850849 -0.002464363 0.003065783 0.001694262 -0.002264480 -0.000568030 0.004525875 0.065867839 0.013694721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1496.08093287214 -1496.08103859356 -0.000105721417 -1496.08103875377 -0.000000160213 -1496.08112379859 -0.000085044817 -1496.08112415267 -0.000000354089 -1496.08112264399 0.000001508687 -1496.08112816351 -0.000005519524 -1496.08112828778 -0.000000124273 -1496.08112829147 -0.000000003686 -1496.08112829216 -0.000000000689 -1496.08112829225 -0.000000000087 -1496.08112829223 0.000000000021 -1496.08112829 12 1.489885549903e+03 -7.953284080342e+03 2.743269696362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.105524 -18.748923 -18.744263 -14.082851 -14.067286 -14.060426 -14.039134 -14.011725 -13.998098 -10.041080 -10.023066 -10.016385 -9.985168 -9.977591 -9.955748 -9.955368 -9.952196 -9.939233 -9.931073 -9.923156 -9.915197 -9.913227 -9.913013 -9.909298 -9.908665 -7.706897 -5.730227 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0.199593 0.201603 0.206000 0.214806 0.221062 0.227461 0.235818 0.239622 0.241836 0.246559 0.251396 0.257127 0.260548 0.264141 0.271656 0.277359 0.280782 0.287854 0.289812 0.294774 0.297029 0.309555 0.325298 0.326349 0.327742 0.330841 0.338383 0.339661 0.341750 0.354098 0.360755 0.361661 0.367263 0.369960 0.374681 0.378972 0.383876 0.387001 0.391100 0.394861 0.403560 0.408198 0.410874 0.420207 0.422865 0.425474 0.433911 0.441581 0.446791 0.451817 0.459252 0.469769 0.474053 0.481061 0.492835 0.503188 0.509433 0.517393 0.529509 0.535514 0.543650 0.562574 0.575874 0.578928 0.589870 0.598247 0.610755 0.614509 0.619159 0.620371 0.634740 0.640025 0.652035 0.659416 0.671818 0.681117 0.691239 0.707482 0.724488 0.731180 0.750141 0.764874 0.773819 0.783075 0.787748 0.806002 0.817181 0.827030 0.843670 0.857639 0.873192 0.875933 0.891805 0.893225 0.899307 0.913647 0.926296 0.940869 0.950551 0.959410 0.966644 0.970706 0.978148 1.008444 1.025240 1.033612 1.038489 1.056077 1.064142 1.085512 1.091121 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2.073207 1.690244 1.916993 1.897853 2.004585 1.775562 2.128463 2.078768 1.694723 1.803613 2.156397 2.238131 1.991074 1.776156 2.241981 3.037696 2.083967 2.233398 1.925840 2.667465 2.562160 2.146050 2.217630 2.055784 2.283212 2.675756 3.261100 2.730822 2.327859 2.458500 2.808460 2.241421 2.188036 2.011264 2.388871 2.315153 2.768418 2.140189 2.195962 2.267275 2.311732 2.315378 2.436336 2.602464 2.406455 2.407346 2.361242 2.518280 2.676337 2.590727 2.614006 2.471043 2.649804 2.626071 3.036254 2.710865 2.775141 2.826853 2.876871 2.951605 2.918531 2.852423 2.820384 2.932728 2.866211 2.853603 2.821613 2.996826 2.658209 2.956204 2.885664 3.029454 2.906187 2.834466 2.973250 2.547911 2.545036 2.735013 2.694538 2.689526 2.820789 2.712069 2.609251 2.841536 2.775646 2.785047 2.850690 2.643318 3.069239 2.815916 2.925467 2.890549 3.070955 3.324933 3.904744 3.926408 3.440419 3.846574 3.842112 4.192572 5.188307 5.220833 13.851980 13.875446 13.880193 29.783810 57.407988 57.403100 57.401814 57.398804 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6PX 6PY 6PZ 6 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97821 1.00713 1.08275 0.84824 1.78926 1.80732 1.79860 0.21201 0.20966 0.21103 0.58585 0.81123 0.69936 0.33014 0.83668 0.63493 1.13252 0.85918 0.97012 0.87083 1.25311 1.04804 1.07512 0.43142 0.36229 0.28361 1.13251 0.85919 0.97197 0.85991 1.02465 1.09621 1.26175 0.23770 0.39286 0.43242 1.15924 0.83093 0.83304 0.71645 0.98433 1.08364 1.00765 0.09912 0.32329 0.12183 1.15913 0.83109 0.82213 0.70292 0.98027 1.12082 1.00211 0.05889 0.33613 0.13455 1.15926 0.83098 0.82662 0.72386 0.97960 1.09739 0.98775 0.10875 0.35099 0.15998 1.15981 0.83025 0.88768 0.77115 0.88955 0.94328 1.07599 -0.03563 0.28533 0.28544 1.15950 0.83059 0.85443 0.73920 1.08545 0.98215 0.92799 0.28175 0.27316 -0.05505 1.15906 0.83137 0.81858 0.73079 0.96332 1.18042 1.00795 0.17679 0.50093 0.24398 1.17412 0.81406 0.74506 0.34315 0.81985 0.91288 0.92886 -0.04474 0.17126 -0.01028 1.17425 0.81405 0.76469 0.31895 0.85104 0.85840 0.89387 -0.03824 0.18056 0.11422 1.17432 0.81421 0.73864 0.63296 0.87341 0.89482 0.87143 0.12011 0.13551 0.05570 1.17448 0.81398 0.78685 0.20286 0.83889 0.78877 0.88046 0.09031 0.14119 0.09168 1.17441 0.81418 0.78074 0.43679 0.94636 0.81053 0.81151 0.12715 0.18696 0.12094 1.17443 0.81441 0.78647 0.15737 0.86081 0.81278 0.83123 0.04970 0.15447 0.14903 1.17436 0.81412 0.72433 0.79391 0.85855 0.89901 0.88178 0.20662 0.18741 0.16406 1.17423 0.81436 0.73595 0.70929 0.96600 0.91213 0.81708 0.19189 0.18369 0.10619 1.17424 0.81434 0.73552 0.70378 0.88815 0.96600 0.83849 0.13521 0.21326 0.13326 1.17445 0.81442 0.76487 0.46614 0.83967 0.79831 0.88870 0.09600 0.19384 0.09367 1.17442 0.81408 0.76392 0.37560 0.80549 0.92653 0.83501 0.08812 -0.10807 0.05953 1.17439 0.81408 0.75261 0.54556 0.86421 0.90313 0.84508 0.18239 0.15778 0.14252 1.17436 0.81410 0.74777 0.53876 0.84693 0.91256 0.86217 0.14575 0.19656 0.17531 1.17443 0.81416 0.75714 0.51776 0.83740 0.92034 0.84210 0.08644 0.12146 0.12934 1.17443 0.81415 0.75645 0.52282 0.84506 0.91596 0.83862 0.17387 0.06859 0.09951 1.17440 0.81420 0.75329 0.53243 0.85472 0.89301 0.85958 0.17526 0.00500 0.19469 0.50881 0.22742 0.50827 0.23020 0.50886 0.21157 0.50577 0.17191 0.50341 0.20245 0.50335 0.22674 0.50907 0.24341 0.50899 0.24267 0.50412 0.22845 0.50849 0.24118 0.50841 0.24040 0.48565 0.16196 0.48923 0.17972 0.51332 0.23823 0.51490 0.22314 0.51581 0.25564 0.51590 0.25758 0.51558 0.25388 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 S O O N N N N 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 H H H H 0.189224 -0.286232 -0.269168 -0.159513 -0.148035 -0.225183 -0.092846 -0.079172 -0.613191 0.145779 0.068202 -0.311117 0.190538 -0.209567 0.209302 -0.704131 -0.610807 -0.602245 -0.130077 0.265374 -0.381744 -0.414272 -0.200573 -0.209454 -0.256579 0.263772 0.261536 0.279574 0.322317 0.294137 0.269906 0.247522 0.248338 0.267426 0.250326 0.251186 0.352385 0.331055 0.248450 0.261960 0.228548 0.226511 0.230542 0.00000 -2.30333241e+00 3.33527264e-01 -1.73333707e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8545 0.8477 -0.0044 5.9155 -147.7276 -150.1492 -152.5177 -4.3985 6.0226 -1.0880 2.4039 -0.0177 -2.3862 -4.3985 6.0226 -1.0880 -233.4314 -27.8441 56.6583 -4.0981 76.4465 3.6158 -11.8755 -16.0850 34.0029 19.5177 -14398.8459 -895.2518 -2946.2036 512.4534 461.6998 520.6271 431.0773 547.6027 420.5721 -2402.0227 -2318.5158 -624.1889 -22.0218 168.1084 95.9599 0 -1496.0811283 5.524E-9 3.961E-5 1.7872284,-0.0131721,-1.7740563,-3.2701792,4.4776879,-0.8088936 C01[X(C16H18N6O2S1)] -2.3033324 0.3335273 -0.0017333 @ -0.000018353 -0.000009961 -0.000028405 0.000069503 0.000075041 0.000022245 -0.000051234 -0.000016800 -0.000027868 -0.000003432 0.000081945 0.000027284 0.000002836 -0.000014515 -0.000020958 -0.000005933 0.000036388 -0.000003475 0.000060576 0.000023386 -0.000014937 -0.000025889 0.000047012 -0.000066403 -0.000035728 0.000051242 -0.000010082 0.000099604 0.000017912 0.000053716 0.000006686 -0.000009398 -0.000036013 -0.000014079 -0.000031831 0.000039206 -0.000121577 -0.000192174 -0.000096427 -0.000132705 -0.000060033 -0.000024785 0.000069921 0.000040699 0.000123363 -0.000024487 0.000008214 0.000023273 -0.000014338 -0.000000533 -0.000021025 0.000004033 0.000010830 0.000028222 0.000060297 -0.000044324 0.000134819 -0.000006438 -0.000022789 -0.000048314 -0.000042637 0.000005222 0.000039223 0.000006463 -0.000002432 0.000017965 0.000020001 0.000003965 -0.000019140 0.000010740 -0.000003335 -0.000002075 0.000000974 0.000003139 -0.000009256 0.000007790 0.000009756 -0.000012387 0.000013122 0.000007515 -0.000006655 0.000018200 0.000009590 0.000004939 0.000001811 0.000007218 -0.000006534 0.000018886 0.000000687 -0.000008762 0.000011232 -0.000002756 0.000006826 -0.000000467 0.000006505 0.000012203 0.000012614 -0.000005757 0.000005590 0.000000794 -0.000000666 -0.000025029 0.000000721 0.000009405 -0.000021948 0.000002220 -0.000010888 -0.000002955 -0.000005472 0.000013014 0.000007565 -0.000008145 -0.000027993 -0.000014435 0.000005979 -0.000007056 -0.000004468 -0.000000231 -0.000004925 -0.000011763 -0.000000168 0.000001675 0.000000608 0.000005179 0.000003545 -0.000005639 0.000001132 -0.000005739 0.000002695 340.27519999999976 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000199172 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H18N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.27519999999976 0 1 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17260.inp" -scrdir="/scratch/" chk=000199172-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 000199172 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 32 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 (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| 0.000232 0.000066 0.109052 0.026326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.608756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.0476792381 294 684 294 94 94 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 43 43 43 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 0 340.27519999999976 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609639 0.000000 8.809606 4.717871 0.000000 4.163767 3.126957 5.460632 0.000000 7.406906 4.201704 2.347431 3.563155 0.000000 6.626019 2.373470 2.344908 3.753687 2.417737 0.000000 6.286123 4.737200 4.817332 2.290633 2.477323 4.121929 0.000000 2.752460 6.148594 9.390279 4.112306 7.457219 7.568000 5.562833 0.000000 2.694845 7.212271 11.149934 6.002092 9.450207 9.086490 7.797139 2.416820 0.000000 5.044668 2.424343 4.092879 1.405216 2.439617 2.376099 2.313913 5.405603 7.183763 0.000000 6.226807 3.695495 3.588890 2.233054 1.386346 2.742384 1.388934 6.113885 8.143348 1.405666 0.000000 2.824330 3.189785 6.638323 1.478586 4.953132 4.633215 3.714210 3.218091 4.735775 2.579745 3.678143 0.000000 5.235426 1.272761 3.695942 2.592020 2.930050 1.438421 3.684202 6.246179 7.686355 1.439462 2.505853 3.245117 0.000000 5.103738 4.416440 5.745902 1.385493 3.516226 4.522610 1.360769 4.279681 6.488127 2.232808 2.162328 2.561326 3.652728 0.000000 7.618743 3.710150 1.263841 4.198522 1.414830 1.427224 3.740265 8.146488 9.917546 2.829509 2.422955 5.382755 2.565588 4.548403 0.000000 1.880672 3.361744 7.066004 2.489681 5.568453 5.003205 4.538872 2.911365 4.121211 3.280186 4.402159 1.540870 3.650391 3.491896 5.858170 0.000000 8.660134 5.677736 2.831421 4.700295 1.476077 3.782247 2.963251 8.377479 10.522060 3.788694 2.485118 6.160088 4.406000 4.268914 2.500983 6.801673 0.000000 7.337333 2.813431 2.722707 5.058420 3.745468 1.481323 5.603246 8.665182 9.937696 3.749837 4.222451 5.705848 2.499356 5.954153 2.455543 5.912863 4.956470 0.000000 1.854883 6.052796 9.809771 4.644541 8.072295 7.797633 6.432505 1.303718 1.384911 5.833613 6.764455 3.441330 6.412104 5.137329 8.572537 2.846886 9.137799 8.725947 0.000000 4.116224 7.451190 10.368785 5.089937 8.287382 8.701279 6.141366 1.422260 2.960528 6.435439 6.935473 4.398357 7.430670 4.915331 9.134068 4.284168 9.034115 9.885185 2.410788 0.000000 5.120262 8.063351 10.447109 5.504847 8.300055 9.012259 6.087472 2.445073 4.132094 6.761065 7.020324 5.142589 7.867945 5.052895 9.263761 4.950316 8.862235 10.268097 3.550667 1.422721 0.000000 4.848262 8.345805 11.413452 6.011925 9.307625 9.701472 7.094531 2.499396 3.165690 7.405869 7.930767 5.210747 8.389919 5.835542 10.164018 5.310281 10.046222 10.872563 3.087504 1.427281 2.452824 0.000000 6.454607 9.392273 11.543199 6.691301 9.322623 10.236305 7.000251 3.742802 5.133827 7.951387 8.071184 6.413259 9.133940 6.062738 10.383633 6.338508 9.733216 11.539916 4.782057 2.459237 1.410488 2.825064 0.000000 6.244743 9.632891 12.416170 7.108425 10.220816 10.841864 7.881802 3.779792 4.403654 8.500040 8.865863 6.465308 9.582225 6.720514 11.186205 6.622352 10.811568 12.075701 4.454210 2.463220 2.825281 1.412519 2.441810 0.000000 6.942540 10.115229 12.489279 7.418981 10.241159 11.097988 7.853343 4.272891 5.254944 8.756188 8.942584 6.997239 9.929307 6.834171 11.299907 7.071256 10.680930 12.394124 5.156887 2.852307 2.455037 2.455020 1.415907 1.414109 0.000000 2.956004 4.265451 7.506452 2.093176 5.640850 5.617788 3.982126 2.564959 4.227551 3.420066 4.289299 1.101694 4.269769 2.660058 6.243965 2.170315 6.706560 6.748312 2.979632 3.564928 4.423881 4.229460 5.609472 5.454965 6.057676 0.000000 3.056283 2.748285 6.632403 2.110259 5.206938 4.489870 4.337905 4.041788 5.157831 2.811719 4.062588 1.102045 3.083366 3.329094 5.418157 2.180093 6.509517 5.383030 4.007319 5.240420 6.121081 5.879274 7.369372 7.168179 7.838354 1.805363 0.000000 5.113412 5.296868 6.808224 2.170280 4.538114 5.599068 2.172697 3.729202 6.041383 3.273312 3.219402 2.863763 4.658969 1.087612 5.625281 3.755612 5.131972 7.016878 4.758950 4.106263 4.195381 4.951381 5.101097 5.730035 5.809407 2.530550 3.733635 0.000000 2.416366 2.632979 6.520233 2.839654 5.342844 4.382196 4.821145 3.973011 4.941314 3.148764 4.370406 2.196274 3.103083 4.006505 5.382394 1.101758 6.668447 5.107506 3.775633 5.351517 5.947075 6.396430 7.345858 7.712969 8.135900 3.093056 2.486387 4.500471 0.000000 2.438093 4.145870 7.266648 2.726855 5.613100 5.419670 4.354983 2.534633 4.111646 3.582049 4.433764 2.189650 4.190852 3.347526 6.074165 1.101189 6.696820 6.437945 2.799919 3.781474 4.182207 5.003116 5.579585 6.216421 6.468383 2.537092 3.097669 3.468638 1.821571 0.000000 9.462647 6.101617 2.316268 5.598200 2.090075 3.937212 4.032060 9.363576 11.448630 4.529686 3.367085 7.022154 4.862611 5.304082 2.517384 7.604839 1.099494 4.847520 10.064722 10.074026 9.909459 11.103775 10.800042 11.894659 11.767403 7.649012 7.281884 6.204738 7.348356 7.549015 0.000000 8.670088 6.137294 3.587214 4.859759 2.123553 4.407056 2.946038 8.168368 10.384332 4.124180 2.793332 6.313519 4.887418 4.255670 3.223236 6.799507 1.102796 5.617636 9.007504 8.736823 8.404266 9.820199 9.220533 10.515965 10.254144 6.799613 6.828526 5.006543 6.724773 6.518082 1.807268 0.000000 8.966467 6.147928 3.589187 4.849224 2.123262 4.410699 2.936970 8.496430 10.691934 4.120921 2.789013 6.310833 4.891360 4.245476 3.225155 7.157755 1.102714 5.623249 9.320712 9.048661 8.900657 9.945554 9.677376 10.635009 10.524150 6.721177 6.631744 4.997032 7.153672 7.083527 1.807631 1.791073 0.000000 6.731562 2.264940 3.801208 5.049899 4.507097 2.091038 6.024766 8.353651 9.390996 3.908714 4.700296 5.411994 2.487886 6.136594 3.364090 5.512305 5.834197 1.099634 8.258113 9.646715 10.152322 10.588765 11.471861 11.856040 12.272182 6.481652 4.958651 7.146261 4.632811 6.169801 5.842034 6.451432 6.456697 0.000000 7.856350 3.565101 2.689522 5.699848 4.062092 2.128447 6.069415 9.170465 10.454867 4.377050 4.700055 6.392375 3.226867 6.516815 2.734163 6.402467 5.118725 1.102239 9.243474 10.386849 10.664980 11.462246 11.940242 12.651932 12.883570 7.452093 6.190567 7.582216 5.528290 6.805547 4.871772 5.654813 5.936902 1.810314 0.000000 8.182874 3.579133 2.684105 5.693183 4.061666 2.127500 6.068260 9.466826 10.762719 4.374544 4.698946 6.391839 3.229586 6.513709 2.731301 6.782190 5.119446 1.102151 9.551174 10.654344 11.064210 11.574410 12.300952 12.756222 13.104616 7.383904 5.974593 7.580237 6.041403 7.349648 4.871061 5.932485 5.662804 1.810626 1.785805 0.000000 3.665452 8.098491 11.868657 6.614072 10.057385 9.877700 8.234150 2.690305 1.019947 7.867054 8.722381 5.436930 8.488049 6.923678 10.626879 4.925520 11.042903 10.799988 2.083467 2.706879 3.806195 2.625118 4.581847 3.672941 4.535809 4.788310 5.935127 6.337704 5.813970 4.774827 12.010228 10.847898 11.160484 10.300540 11.314422 11.617300 0.000000 2.741256 7.330226 11.501744 6.540998 9.950636 9.352993 8.474662 3.310421 1.017831 7.623032 8.687198 5.193465 7.952808 7.182205 10.292227 4.451626 11.100795 10.073847 2.101940 3.972708 5.108042 4.138313 6.113117 5.340276 6.220530 4.833764 5.463247 6.838911 5.104080 4.586375 11.980550 11.005039 11.321750 9.434062 10.578168 10.908892 1.755197 0.000000 5.041035 7.632473 9.779995 5.152025 7.689143 8.433305 5.606188 2.640526 4.517291 6.282519 6.478510 4.958331 7.370104 4.693221 8.634978 4.597274 8.228110 9.680898 3.742677 2.170388 1.094948 3.439163 2.186433 3.920081 3.452338 4.442197 6.010254 3.978923 5.488713 3.668977 9.242292 7.695298 8.372811 9.616535 9.986948 10.521032 4.374400 5.419748 0.000000 4.565464 8.155735 11.526451 6.066556 9.503579 9.689468 7.396521 2.747508 2.860159 7.453412 8.117375 5.083155 8.325592 6.078894 10.264880 5.272888 10.345483 10.785613 2.958546 2.188768 3.447618 1.096936 3.921172 2.178376 3.446309 4.089979 5.566837 5.282315 6.333523 5.190459 11.381128 10.228440 10.226332 10.419075 11.445425 11.448119 2.436023 3.719246 4.344548 0.000000 7.277215 9.980307 11.770456 7.234437 9.549430 10.634167 7.258921 4.614019 6.081239 8.406627 8.378894 7.126111 9.626649 6.482635 10.664422 7.004057 9.823397 11.963507 5.684497 3.447829 2.170528 3.921007 1.095958 3.436840 2.180594 6.401167 8.135696 5.553172 7.952678 6.143030 10.872471 9.206573 9.786646 11.971724 12.290476 12.735210 5.546571 7.036532 2.513955 5.017006 0.000000 6.943506 10.376678 13.252301 7.905886 11.059183 11.648616 8.714084 4.666663 4.961539 9.308188 9.697974 7.205310 10.368781 7.543401 12.017094 7.454843 11.652647 12.865848 5.189547 3.452589 3.921381 2.172432 3.437531 1.096233 2.179538 6.154477 7.804967 6.548527 8.547086 7.147383 12.738384 11.407622 11.412242 12.616344 13.494316 13.503785 4.177115 5.813733 5.016084 2.499263 4.346305 0.000000 8.032757 11.162437 13.374961 8.398801 11.094198 12.070237 8.670582 5.367843 6.259625 9.721973 9.823987 8.040541 10.934149 7.724772 12.205786 8.153107 11.438701 13.393356 6.236909 3.947457 3.447259 3.447576 2.184463 2.182784 1.095151 7.086937 8.877224 6.674188 9.215732 7.532024 12.528592 10.977528 11.231296 13.304565 13.877944 14.085010 5.476446 7.199018 4.359216 4.350549 2.516550 2.515333 0.000000 C16H18N6O2S 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 0 340.27519999999976 AuxInfo=1/0/N:17,18,25,23,24,21,22,12,16,14,20,10,11,13,19,15,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:43SO1O1NNNN2N2NC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5s7s10;s4;s2s6s10;s4s7;s3s5s6;s1s12;s5;s6;s1s8s9;s8;s20;s20;s21;s22;s23s24;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s9;s9;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3912936 0.0910947 0.0762005 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= 18145 NPrTT= 92384 LenC2= 14414 LenP2D= 43974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.84D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.58134555317 -1495.10526455850 0.476080994676 -1495.91702562838 -0.811761069887 -1496.02553027634 -0.108504647954 -1496.06426479667 -0.038734520336 -1496.07824303749 -0.013978240814 -1496.08073344503 -0.002490407542 -1496.08082949647 -0.000096051439 -1496.08086806324 -0.000038566774 -1496.08116793306 -0.000299869817 -1496.08116471761 0.000003215452 -1496.08117029760 -0.000005579991 -1496.08117278506 -0.000002487464 -1496.08117323132 -0.000000446257 -1496.08117323907 -0.000000007748 -1496.08117323992 -0.000000000851 -1496.08117324000 -0.000000000080 -1496.08117324000 0.000000000000 -1496.08117324 18 1.489885381929e+03 -7.953283496366e+03 2.743269261959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 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= 670000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.71D+02 1.38D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.01D+02 3.51D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.10D+00 1.13D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 7.90D-04 2.10D-03. 107 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.56D-07 3.08D-05. 19 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.52D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.72D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.943 29.099 275.755 -28.946 11.264 138.484 532.546 48.024 596.656 -76.460 43.594 249.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6211.600S Thu Nov 2 20:25:05 2017 -88.10554 -18.74892 -18.74427 -14.08285 -14.06728 -14.06044 -14.03913 -14.01173 -13.99810 -10.04108 -10.02307 -10.01638 -9.98517 -9.97759 -9.95575 -9.95538 -9.95220 -9.93924 -9.93108 -9.92315 -9.91520 -9.91324 -9.91302 -9.90930 -9.90867 -7.70691 -5.73024 -5.72494 -5.71628 -0.98662 -0.96490 -0.95329 -0.90134 -0.89545 -0.85957 -0.83440 -0.82601 -0.77398 -0.74775 -0.72744 -0.68875 -0.68165 -0.67067 -0.66569 -0.65106 -0.60796 -0.60010 -0.58455 -0.56657 -0.55240 -0.54792 -0.53340 -0.52759 -0.50490 -0.49308 -0.48520 -0.46152 -0.45283 -0.44654 -0.43765 -0.42966 -0.41563 -0.41180 -0.40779 -0.40548 -0.40477 -0.39796 -0.38186 -0.37902 -0.37775 -0.37076 -0.36623 -0.36363 -0.35310 -0.34621 -0.34582 -0.34440 -0.33663 -0.33214 -0.32548 -0.31351 -0.30637 -0.28631 -0.26588 -0.25167 -0.24789 -0.23780 -0.23444 -0.23337 -0.22984 -0.22059 -0.21550 -0.19936 -0.19396 -0.07524 -0.05375 -0.04644 -0.02902 -0.02042 -0.01056 -0.00608 0.00748 0.05846 0.06615 0.07276 0.07815 0.08274 0.08353 0.08944 0.09497 0.09873 0.10973 0.11313 0.11484 0.11812 0.12547 0.12874 0.13506 0.13567 0.14528 0.14802 0.15352 0.16430 0.16732 0.17097 0.17642 0.17818 0.18048 0.18536 0.19145 0.19958 0.20162 0.20598 0.21478 0.22100 0.22744 0.23578 0.23960 0.24182 0.24655 0.25139 0.25711 0.26054 0.26413 0.27160 0.27732 0.28079 0.28785 0.28982 0.29478 0.29702 0.30956 0.32529 0.32635 0.32775 0.33084 0.33836 0.33966 0.34174 0.35409 0.36073 0.36165 0.36727 0.36993 0.37462 0.37899 0.38385 0.38702 0.39107 0.39484 0.40354 0.40821 0.41087 0.42021 0.42286 0.42548 0.43385 0.44156 0.44677 0.45180 0.45925 0.46977 0.47404 0.48098 0.49281 0.50318 0.50941 0.51736 0.52948 0.53549 0.54366 0.56253 0.57585 0.57891 0.58984 0.59824 0.61078 0.61451 0.61918 0.62039 0.63474 0.64004 0.65202 0.65942 0.67184 0.68113 0.69123 0.70747 0.72449 0.73114 0.75011 0.76488 0.77381 0.78307 0.78775 0.80602 0.81719 0.82703 0.84366 0.85762 0.87316 0.87596 0.89179 0.89323 0.89930 0.91364 0.92627 0.94086 0.95057 0.95941 0.96665 0.97069 0.97814 1.00845 1.02524 1.03361 1.03848 1.05607 1.06413 1.08551 1.09108 1.10006 1.11310 1.12335 1.14137 1.15475 1.15639 1.17301 1.18119 1.21310 1.23215 1.25093 1.27056 1.28814 1.32239 1.36019 1.38816 1.41981 1.44482 1.46093 1.47315 1.51396 1.55049 1.67794 1.73069 5.11815 5.13658 5.22298 7.46748 22.29777 22.31222 22.39341 22.41087 22.47519 22.50322 22.53061 22.55028 22.55525 22.56337 22.58914 22.61570 22.62634 22.66336 22.70546 22.76217 31.44627 31.46638 31.48905 31.49958 31.55653 31.56933 41.55048 41.56649 191.72532 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 S O O N N N N 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 H H H H 0.189064 -0.286236 -0.269154 -0.159271 -0.147931 -0.225231 -0.092795 -0.079134 -0.613213 0.145473 0.068109 -0.310898 0.190501 -0.209638 0.209383 -0.704286 -0.610916 -0.602170 -0.129953 0.265452 -0.381869 -0.414147 -0.200564 -0.209401 -0.256617 0.263731 0.261471 0.279600 0.322357 0.294174 0.269932 0.247545 0.248367 0.267429 0.250317 0.251164 0.352391 0.331048 0.248439 0.261897 0.228524 0.226496 0.230562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N N N N N C C C C C C C C C C C C C C C C 0.189064 -0.286236 -0.269154 -0.159271 -0.147931 -0.225231 -0.092795 -0.079134 0.070225 0.145473 0.068109 0.214304 0.190501 0.069962 0.209383 -0.087754 0.154928 0.166740 -0.129953 0.265452 -0.133430 -0.152251 0.027960 0.017094 -0.026055 0.00000 -2.31528104e+00 2.25392851e-01 7.67650485e-02 3.24942703e+02 2.90989233e+01 2.75754943e+02 -2.89464386e+01 1.12637507e+01 1.38484021e+02 -3.5815 -0.0001 0.0007 0.0015 3.0675 5.5360 14.2496 16.4399 25.6498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7974 16.1112 25.5946 41.8599 46.9769 64.0942 81.9186 88.7408 92.6967 102.1220 105.0358 116.9751 153.7236 165.1903 177.0842 198.0932 215.4867 248.7630 286.0159 292.6074 301.5720 338.7874 348.2140 362.1171 377.4061 385.6384 399.6830 407.8903 411.1277 423.7318 431.8110 478.1321 481.5692 504.4962 538.0530 557.2580 609.0542 610.0038 617.1204 630.7863 669.2732 694.4744 699.4811 705.1178 711.6362 737.9705 746.8928 768.1097 771.9521 783.3406 788.4793 819.9153 843.9759 907.7041 908.9935 957.5624 969.2122 983.3671 987.5155 1005.6582 1014.7558 1019.3857 1045.5141 1048.5844 1051.1733 1076.1426 1130.1622 1132.2453 1148.2539 1165.6698 1169.1571 1178.8194 1197.7897 1222.4124 1231.4634 1233.1332 1261.6461 1265.0015 1270.5911 1281.5212 1299.6299 1307.6927 1347.6194 1349.7970 1369.1268 1374.5736 1409.5594 1413.6747 1423.4066 1427.0619 1437.1645 1457.1101 1473.0757 1473.3906 1476.9739 1477.3551 1479.7708 1506.5209 1569.9740 1575.7716 1601.7521 1610.8296 1612.5454 1645.0193 1650.7704 3008.6316 3012.8375 3038.3058 3048.3029 3098.4235 3104.5004 3109.8617 3119.2164 3129.7242 3132.7978 3139.3098 3140.1607 3140.8419 3154.2486 3167.8471 3241.2487 3518.8323 3665.9838 6.1400 5.8901 4.0803 6.0950 6.1155 4.7505 1.0360 6.6037 3.3692 3.6500 1.3220 3.5991 4.2113 6.4825 2.4261 6.1053 3.8446 4.5020 3.9568 4.2419 4.1879 6.2387 3.4461 3.3019 6.9101 4.7755 2.0869 2.6963 2.8108 5.2336 7.4073 1.4029 3.8922 3.1868 6.0220 7.6644 5.7006 4.6174 6.2584 7.1393 9.0175 3.6143 4.1352 9.5317 2.1479 1.9619 4.9354 2.7162 2.0227 5.4007 3.9335 1.5019 1.2444 1.4367 3.9066 6.1169 1.3713 5.7231 1.3010 2.5881 1.8522 2.3125 3.9914 1.9900 3.5154 1.5563 1.3013 1.3017 1.8050 2.0455 1.0596 1.1155 2.5492 3.1679 2.4653 2.1810 3.6393 4.4877 1.2423 1.7671 7.3968 1.4333 2.6482 1.3904 5.5268 2.4930 1.7711 1.1058 1.5142 1.3631 2.4179 1.4644 1.0489 2.2509 1.1147 1.0458 1.1176 2.6296 8.1841 5.9953 3.6070 1.6442 6.7840 8.6564 5.2741 1.0334 1.0328 1.0581 1.0572 1.1025 1.1021 1.1062 1.0858 1.0869 1.1094 1.1024 1.1014 1.0934 1.0950 1.1012 1.0993 1.0449 1.1042 0.0007 0.0009 0.0016 0.0063 0.0080 0.0115 0.0041 0.0306 0.0171 0.0224 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