Gaussian 09 GINC-KIMIK2030 CBGUSER 000240891 EM64L-G09RevD.01 22-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 332.2564999999998 0 1 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26799.inp" -scrdir="/scratch/" chk=000240891.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 000240891 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 32 16 16 14 14 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 17 19 19 19 20 23 24 24 24 18 20 11 11 12 14 17 16 17 14 21 20 23 24 18 21 22 23 21 39 40 22 13 25 26 15 27 28 16 19 29 30 18 31 32 33 34 22 35 36 37 38 1.7669 1.7192 1.2161 1.2132 1.4757 1.3955 1.4333 1.4052 1.3366 1.3663 1.38 1.3939 1.4021 1.4644 1.3409 1.4078 1.3852 1.3611 1.3842 1.0102 1.0115 1.4771 1.5361 1.1185 1.1133 1.534 1.1101 1.1076 1.4548 1.5262 1.1087 1.1079 1.4069 1.0818 1.0963 1.0964 1.0969 1.4077 1.0809 1.1124 1.1072 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 12 12 14 16 14 20 20 23 18 22 21 21 39 2 2 3 4 4 4 13 13 25 12 12 12 15 15 27 4 4 6 13 13 13 19 19 29 5 5 14 4 4 5 1 1 8 15 15 15 32 32 33 1 1 7 6 6 8 9 9 11 7 7 9 7 7 7 36 36 37 1 4 4 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 20 14 17 17 17 21 23 24 24 21 23 39 40 40 3 22 22 13 25 26 25 26 26 15 27 28 27 28 28 6 16 16 19 29 30 29 30 30 14 18 18 5 31 31 8 16 16 32 33 34 33 34 34 7 22 22 8 10 10 11 20 20 9 35 35 36 37 38 37 38 38 105.4865 126.5556 126.9603 106.2042 106.1252 113.1217 107.4843 125.9626 126.4128 118.4291 105.5353 118.6595 118.4886 116.9832 126.0358 116.4037 117.5513 110.9953 108.435 108.7223 110.3376 111.0658 107.1642 110.8247 109.8623 110.5742 109.9744 110.1404 105.3269 129.3088 105.8068 124.8654 111.3386 109.9597 110.1672 109.58 109.6389 106.0156 109.4341 134.4174 116.139 112.4109 121.4718 126.1149 111.8391 126.9292 121.2317 111.1906 111.8363 111.7186 107.342 107.2695 107.2299 125.626 128.8419 105.2986 126.0544 117.8771 116.0441 121.8474 111.0133 127.1324 110.6659 124.4441 124.8891 110.1708 111.251 111.0696 107.6634 108.373 108.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 14 14 14 17 17 17 12 12 17 17 12 12 14 14 17 17 16 16 21 21 14 14 23 23 24 24 20 20 24 24 20 20 20 23 23 23 21 21 18 18 23 23 22 22 39 39 40 40 2 2 3 3 4 4 4 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 4 4 6 6 13 13 13 29 29 29 30 30 30 5 5 14 14 1 1 7 7 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 18 18 20 20 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 17 17 14 14 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 18 18 21 21 22 22 23 23 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 8 16 7 22 13 25 26 13 25 26 6 16 6 16 5 31 5 31 14 18 4 31 4 16 8 10 1 22 1 22 9 35 9 35 36 37 38 36 37 38 1 16 6 10 11 20 7 35 6 8 6 8 9 20 9 20 15 27 28 15 27 28 15 27 28 19 29 30 19 29 30 19 29 30 5 18 5 18 32 33 34 32 33 34 32 33 34 1 8 1 8 9 11 9 11 161.84 -18.1734 90.7902 -95.5955 -96.2079 25.1463 141.3413 76.8633 -161.7826 -45.5876 -6.7733 174.7754 178.9879 0.5366 -175.4813 5.0591 -1.2731 179.2673 -1.0531 177.7369 1.4347 -179.1358 -177.5854 0.5983 -3.6508 174.4708 175.1495 0.3022 -8.9424 176.2103 -0.5183 179.7957 -176.4027 3.9112 -76.0945 43.226 163.8142 99.0541 -141.6254 -21.0372 -179.2836 0.7289 3.1336 -175.0183 -179.4184 -0.3105 0.5049 -179.8108 14.8092 -166.881 167.0529 -14.6373 113.5861 -65.3693 -67.4486 113.596 -178.5816 59.6831 -56.1525 61.1877 -60.5476 -176.3832 -57.5004 -179.2358 64.9287 179.8734 -58.4814 58.0115 -58.457 63.1881 179.6811 57.1922 178.8373 -64.6697 0.2919 -178.7455 -178.2477 2.715 179.7499 -60.2667 59.9383 57.8842 177.8676 -61.9273 -58.0823 61.9011 -177.8938 -2.052 177.9334 176.6769 -3.3376 -174.6206 4.4289 0.0015 179.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13629 LenP2D= 41785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.22D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00283 0.00314 0.00369 0.00417 0.00586 0.00688 0.01048 0.01269 0.01451 0.01626 0.01670 0.01689 0.01750 0.01834 0.01863 0.01891 0.01902 0.01984 0.02186 0.02493 0.03552 0.03564 0.03853 0.04126 0.04216 0.04453 0.04611 0.04807 0.04845 0.05322 0.05432 0.05513 0.05560 0.07448 0.07599 0.08161 0.08296 0.09453 0.11062 0.12082 0.12171 0.12858 0.15384 0.15680 0.15986 0.15996 0.16001 0.16014 0.16023 0.16035 0.16100 0.16851 0.18670 0.21410 0.21941 0.22076 0.22444 0.23208 0.23703 0.24218 0.24716 0.24829 0.24972 0.24983 0.25024 0.25052 0.25427 0.26061 0.26549 0.27467 0.28922 0.29363 0.30156 0.30875 0.31835 0.32103 0.32289 0.32495 0.32613 0.32745 0.32825 0.32865 0.33054 0.33394 0.33831 0.34041 0.34091 0.34208 0.34990 0.35367 0.35827 0.35969 0.36461 0.39172 0.41091 0.42047 0.42645 0.43332 0.44413 0.45717 0.45873 0.46357 0.47494 0.48150 0.48649 0.49413 0.50173 0.52479 0.54538 0.55981 0.64456 0.83703 0.96938 RFO step: Lambda=-3.56076597D-07. 1 2 3 0.00146078 0.00000181 0.00000000 0.00000176 0.00000068 0.00000068 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 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 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 3.49087 3.40685 2.45727 2.43336 2.78749 2.63735 2.65620 2.66463 2.53991 2.55869 2.59656 2.64233 2.63102 2.77663 2.53717 2.61979 2.62303 2.54334 2.59610 1.91989 1.92050 2.74050 2.92042 2.08807 2.09005 2.92005 2.09126 2.09393 2.71159 2.91728 2.09564 2.09679 2.67132 2.05640 2.08820 2.08995 2.08955 2.66636 2.05463 2.08546 2.08104 2.08176 1.76091 2.19402 2.23281 1.85440 1.81690 1.96146 1.87080 2.19833 2.20303 2.07109 1.82181 2.08472 2.07384 2.12077 2.17241 2.03824 2.07254 1.96571 1.87266 1.88769 1.91951 1.92988 1.88574 1.95205 1.90104 1.91075 1.91613 1.91559 1.86625 2.23039 1.84093 2.21152 1.96074 1.90785 1.91214 1.91132 1.91109 1.85783 1.92886 2.35063 2.00363 1.98357 2.12213 2.17746 2.01793 2.15159 2.11329 1.94304 1.93876 1.93709 1.88182 1.88217 1.87830 2.13923 2.31647 1.82144 2.20396 2.05656 2.02261 2.12120 1.95095 2.21068 1.95958 2.14037 2.18322 1.89791 1.92931 1.89900 1.91200 1.91929 1.90631 2.60448 -0.56599 1.91103 -1.36815 -1.48759 0.62713 2.65749 1.57733 -2.59113 -0.56077 -0.09682 3.07145 3.10774 -0.00717 -3.07822 0.06954 -0.00146 -3.13688 -0.01396 3.14058 0.00949 -3.13850 -3.09637 0.01315 -0.03906 3.11371 3.05482 0.01742 -0.23829 3.00750 -0.01735 3.12085 -3.00691 0.13129 -1.18275 0.91684 3.01011 1.77913 -2.40447 -0.31120 -3.13883 0.03096 0.01850 -3.13408 3.11772 0.00263 0.00906 -3.12904 0.02815 -3.10343 3.07702 -0.05456 -2.78691 0.32399 0.35537 -2.81691 3.13344 1.01234 -1.02268 1.04565 -1.07544 -3.11046 -1.03554 3.12654 1.09153 3.13885 -1.01889 1.01068 -1.03197 1.09348 3.12305 1.01456 3.14001 -1.11361 0.01338 -3.13836 -3.10192 0.02953 3.13666 -1.04909 1.03991 1.01319 3.11063 -1.08355 -1.01776 1.07967 -3.11451 -0.03460 3.07658 3.12036 -0.05165 -3.03477 0.13499 -0.01277 -3.12620 0.00014 0.00000 -0.00001 0.00020 0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00006 -0.00008 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00011 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00013 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00001 -0.00001 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0.00034 -0.00057 0.00072 -0.00019 0.00021 -0.00067 0.00044 -0.00044 0.00030 0.00001 0.00012 0.00017 -0.00001 0.00004 -0.00008 0.00002 -0.00002 -0.00005 0.00014 -0.00001 -0.00021 -0.00001 0.00003 -0.00012 0.00008 0.00006 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00007 0.00001 0.00004 -0.00007 -0.00003 0.00029 -0.00016 0.00016 0.00002 0.00005 -0.00003 0.00004 -0.00035 0.00035 0.00006 0.00002 -0.00006 0.00010 0.00012 -0.00008 0.00004 0.00005 -0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00007 0.00000 -0.00002 0.00007 -0.00006 -0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00020 -0.00019 0.00004 -0.00001 -0.00009 0.00011 0.00005 -0.00011 0.00008 0.00003 0.00011 -0.00013 0.00003 0.00027 -0.00025 0.00015 -0.00022 0.00000 0.00040 -0.00043 -0.00057 0.00003 0.00040 0.00035 0.00040 0.00081 0.00077 0.00082 0.00060 -0.00008 0.00025 -0.00043 -0.00084 -0.00012 -0.00050 0.00023 -0.00145 -0.00066 0.00120 0.00045 -0.00095 -0.00013 0.00059 -0.00116 0.00011 -0.00032 0.00042 -0.00002 0.00041 0.00005 0.00018 -0.00018 0.00348 0.00385 0.00386 0.00380 0.00417 0.00419 -0.00033 0.00048 -0.00079 0.00093 0.00047 0.00008 -0.00030 0.00006 -0.00014 -0.00171 0.00176 0.00019 -0.00002 0.00042 0.00046 0.00091 -0.00025 -0.00022 -0.00021 -0.00024 -0.00021 -0.00020 -0.00029 -0.00025 -0.00024 -0.00017 -0.00021 -0.00019 -0.00023 -0.00027 -0.00026 -0.00021 -0.00025 -0.00023 0.00119 0.00057 0.00052 -0.00010 -0.00037 -0.00037 -0.00035 -0.00032 -0.00032 -0.00029 -0.00034 -0.00034 -0.00032 -0.00002 -0.00090 0.00079 -0.00008 -0.00038 -0.00079 0.00016 -0.00025 3.49116 3.40686 2.45739 2.43353 2.78748 2.63739 2.65613 2.66465 2.53989 2.55864 2.59670 2.64231 2.63081 2.77662 2.53720 2.61967 2.62310 2.54340 2.59605 1.91989 1.92050 2.74054 2.92046 2.08806 2.09001 2.92007 2.09126 2.09392 2.71163 2.91729 2.09564 2.09679 2.67133 2.05641 2.08823 2.08996 2.08956 2.66643 2.05464 2.08549 2.08098 2.08173 1.76120 2.19385 2.23297 1.85442 1.81695 1.96142 1.87084 2.19798 2.20338 2.07115 1.82183 2.08466 2.07394 2.12089 2.17233 2.03828 2.07258 1.96569 1.87269 1.88767 1.91947 1.92990 1.88579 1.95209 1.90097 1.91075 1.91612 1.91560 1.86627 2.23037 1.84093 2.21156 1.96074 1.90781 1.91216 1.91132 1.91110 1.85785 1.92879 2.35070 2.00363 1.98356 2.12220 2.17740 2.01790 2.15165 2.11325 1.94304 1.93880 1.93705 1.88180 1.88217 1.87831 2.13943 2.31628 1.82149 2.20396 2.05647 2.02272 2.12125 1.95084 2.21076 1.95961 2.14048 2.18309 1.89795 1.92958 1.89876 1.91215 1.91907 1.90631 2.60488 -0.56643 1.91046 -1.36812 -1.48720 0.62748 2.65789 1.57814 -2.59037 -0.55996 -0.09623 3.07136 3.10799 -0.00761 -3.07907 0.06942 -0.00196 -3.13666 -0.01541 3.13992 0.01069 -3.13805 -3.09731 0.01302 -0.03847 3.11254 3.05493 0.01709 -0.23787 3.00748 -0.01694 3.12090 -3.00673 0.13111 -1.17927 0.92068 3.01397 1.78293 -2.40030 -0.30701 -3.13916 0.03144 0.01771 -3.13314 3.11818 0.00272 0.00876 -3.12897 0.02801 -3.10514 3.07878 -0.05437 -2.78693 0.32441 0.35583 -2.81601 3.13318 1.01212 -1.02289 1.04541 -1.07565 -3.11066 -1.03583 3.12629 1.09129 3.13868 -1.01910 1.01049 -1.03220 1.09321 3.12279 1.01435 3.13976 -1.11384 0.01456 -3.13779 -3.10140 0.02943 3.13628 -1.04947 1.03957 1.01287 3.11031 -1.08384 -1.01811 1.07933 -3.11482 -0.03462 3.07569 3.12115 -0.05173 -3.03514 0.13421 -0.01261 -3.12645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000028 0.008660 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.086553e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 17 19 19 19 20 23 24 24 24 18 20 11 11 12 14 17 16 17 14 21 20 23 24 18 21 22 23 21 39 40 22 13 25 26 15 27 28 16 19 29 30 18 31 32 33 34 22 35 36 37 38 1.8473 1.8028 1.3003 1.2877 1.4751 1.3956 1.4056 1.4101 1.3441 1.354 1.374 1.3983 1.3923 1.4693 1.3426 1.3863 1.388 1.3459 1.3738 1.016 1.0163 1.4502 1.5454 1.105 1.106 1.5452 1.1066 1.1081 1.4349 1.5438 1.109 1.1096 1.4136 1.0882 1.105 1.106 1.1057 1.411 1.0873 1.1036 1.1012 1.1016 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 18 12 12 14 16 14 20 20 23 18 22 21 21 39 2 2 3 4 4 4 13 13 25 12 12 12 15 15 27 4 4 6 13 13 13 19 19 29 5 5 14 4 4 5 1 1 8 15 15 15 32 32 33 1 1 7 6 6 8 9 9 11 7 7 9 7 7 7 36 36 37 1 4 4 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 20 14 17 17 17 21 23 24 24 21 23 39 40 40 3 22 22 13 25 26 25 26 26 15 27 28 27 28 28 6 16 16 19 29 30 29 30 30 14 18 18 5 31 31 8 16 16 32 33 34 33 34 34 7 22 22 8 10 10 11 20 20 9 35 35 36 37 38 37 38 38 100.8927 125.7079 127.9305 106.2493 104.1007 112.3831 107.1889 125.9549 126.2244 118.6645 104.3823 119.4456 118.8225 121.5114 124.4699 116.7825 118.7476 112.6267 107.2958 108.1569 109.9799 110.5738 108.0452 111.844 108.9213 109.4777 109.7863 109.755 106.9281 127.792 105.4778 126.7108 112.3423 109.312 109.5576 109.5108 109.4977 106.4461 110.5156 134.6813 114.7995 113.6503 121.5892 124.7594 115.6191 123.2773 121.0826 111.3278 111.0828 110.9869 107.8204 107.8404 107.6185 122.5688 132.7238 104.3611 126.2779 117.8321 115.8872 121.5361 111.7813 126.6627 112.2759 122.6342 125.0896 108.7425 110.5411 108.8047 109.5493 109.967 109.2234 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 14 14 14 17 17 17 12 12 17 17 12 12 14 14 17 17 16 16 21 21 14 14 23 23 24 24 20 20 24 24 20 20 20 23 23 23 21 21 18 18 23 23 22 22 39 39 40 40 2 2 3 3 4 4 4 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 4 4 6 6 13 13 13 29 29 29 30 30 30 5 5 14 14 1 1 7 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 18 18 20 20 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 17 17 14 14 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 18 18 21 21 22 22 23 23 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 8 16 7 22 13 25 26 13 25 26 6 16 6 16 5 31 5 31 14 18 4 31 4 16 8 10 1 22 1 22 9 35 9 35 36 37 38 36 37 38 1 16 6 10 11 20 7 35 6 8 6 8 9 20 9 20 15 27 28 15 27 28 15 27 28 19 29 30 19 29 30 19 29 30 5 18 5 18 32 33 34 32 33 34 32 33 34 1 8 1 8 9 11 9 149.2259 -32.429 109.4937 -78.3893 -85.2329 35.932 152.263 90.3741 -148.4611 -32.13 -5.5476 175.9809 178.0604 -0.4111 -176.3691 3.9844 -0.0836 -179.7302 -0.7998 179.9422 0.5438 -179.8227 -177.4087 0.7536 -2.2379 178.4023 175.0282 0.9981 -13.653 172.3169 -0.9943 178.8113 -172.2831 7.5225 -67.7665 52.5308 172.4664 101.9369 -137.7658 -17.8302 -179.8416 1.7739 1.0599 -179.5693 178.632 0.1509 0.5192 -179.2807 1.6127 -177.8137 176.3001 -3.1263 -159.6783 18.5634 20.3611 -161.3973 179.5327 58.0029 -58.5951 59.9115 -61.6183 -178.2163 -59.3323 179.1378 62.5399 179.843 -58.378 57.9079 -59.1273 62.6517 178.9377 58.1302 179.9092 -63.8049 0.7664 -179.8148 -177.7269 1.692 179.7173 -60.1086 59.5827 58.0517 178.2257 -62.0829 -58.3135 61.8605 -178.4481 -1.9823 176.2753 178.7832 -2.9592 -173.8793 7.7345 -0.7317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2564999999998 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.500852 0.000000 4.203235 2.164881 0.000000 5.115895 7.127925 6.001223 0.000000 3.476409 5.513393 4.679008 2.302533 0.000000 4.615741 6.869663 6.240598 2.495941 3.645606 0.000000 2.773190 4.275102 4.424169 5.399330 3.108811 6.124122 0.000000 2.585153 5.153351 5.289451 4.117767 3.760789 2.484562 4.913603 0.000000 3.976096 3.339557 3.039568 6.251265 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AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171885 0.000000 4.740605 2.290050 0.000000 5.126709 5.273651 6.728225 0.000000 3.461623 4.269985 5.467868 2.301729 0.000000 4.688160 4.800449 6.831202 2.469226 3.645028 0.000000 2.814125 4.216379 4.541493 5.503147 3.224874 6.261036 0.000000 2.712909 3.588071 5.821630 4.086938 3.771910 2.462548 5.093237 0.000000 4.089941 3.598926 2.825731 6.036493 4.115752 6.881336 2.273856 5.957592 0.000000 5.038591 5.230546 7.493563 4.803297 5.493167 2.353278 7.377948 2.339291 8.059628 0.000000 3.507764 1.300333 1.287680 5.730720 4.374367 5.745893 3.636372 4.614696 2.476989 6.435831 0.000000 6.564558 6.426300 7.809321 1.475075 3.722867 3.090873 6.922001 5.221332 7.288103 5.378549 6.921418 0.000000 7.215921 6.363139 7.520053 2.513607 4.513113 3.732334 7.506541 5.840893 7.407493 5.848179 6.833395 1.545421 0.000000 4.156860 4.437086 6.239515 1.395627 2.337827 1.354002 5.201764 2.713660 5.858699 3.534176 5.130695 2.554740 3.371795 0.000000 8.723973 7.820897 8.925566 3.878288 5.983411 4.893042 9.017894 7.180621 8.885451 6.832037 8.310701 2.559907 1.545226 4.752526 0.000000 2.876865 3.682472 5.396891 2.252909 1.410059 2.493012 3.806365 2.400116 4.683273 4.110102 4.193958 3.690318 4.460954 1.434914 5.940000 0.000000 4.737147 5.133213 6.266408 1.405602 1.344063 3.565032 4.449090 4.501533 5.055283 5.759679 5.287683 2.588549 3.448341 2.240831 4.827992 2.172145 0.000000 1.847286 3.160305 5.160933 3.559361 2.605706 2.844330 3.813474 1.342613 4.801933 3.570027 3.887679 4.915306 5.597849 2.399758 7.056109 1.413600 3.576460 0.000000 9.582767 8.192630 9.056492 5.079169 6.997863 5.912967 9.823013 8.069807 9.351992 7.657017 8.638663 3.939699 2.566031 5.837148 1.543757 6.945307 5.926739 7.979276 0.000000 1.802829 2.902441 3.668459 5.090181 3.038707 5.389278 1.398259 3.993388 2.317540 6.274380 2.556867 6.526311 6.995992 4.508992 8.539504 3.127591 4.323814 2.814486 9.274656 0.000000 4.022702 4.366459 6.590261 3.618913 4.120445 1.374039 6.128582 1.386334 6.851709 1.373796 5.458091 4.440038 5.022291 2.266763 6.207082 2.737677 4.445472 2.347381 7.121392 5.092214 0.000000 2.948346 2.343808 2.357434 5.457900 3.635263 5.859199 2.219162 4.696077 1.388045 6.801590 1.450210 6.777470 6.941023 4.995559 8.465164 3.798890 4.713334 3.643538 8.981061 1.410978 5.657606 0.000000 3.979124 4.476440 4.112183 6.023542 3.855429 7.051022 1.392274 6.105841 1.345876 8.319235 3.550205 7.337061 7.705505 5.924022 9.183141 4.638827 4.869533 4.831298 9.829197 2.245925 7.049378 2.160117 0.000000 3.263939 5.425192 5.993875 5.712279 3.463949 6.551656 1.469330 5.447022 3.682239 7.688581 5.022698 7.116706 7.959419 5.479301 9.416894 4.124410 4.619594 4.194531 10.397091 2.554732 6.447583 3.649985 2.552485 0.000000 6.834642 6.862166 8.465083 2.089480 4.354118 2.784152 7.554807 5.127240 8.079313 4.868533 7.515550 1.104958 2.185456 2.704775 2.807445 4.031710 3.384096 5.076453 4.243649 7.070033 4.137580 7.433747 8.112590 7.666091 0.000000 7.167406 7.242536 8.476575 2.101398 4.036462 4.063192 7.196857 6.075829 7.647306 6.355168 7.605554 1.106005 2.193826 3.381783 2.812397 4.316228 2.750055 5.633804 4.249292 7.006728 5.383941 7.300432 7.557389 7.249090 1.789219 0.000000 6.854383 5.719114 7.005994 2.747517 4.613459 3.227413 7.460777 5.269482 7.267096 5.111798 6.333975 2.173051 1.106648 3.143656 2.184061 4.270489 3.801567 5.200709 2.807255 6.758490 4.396485 6.642045 7.702829 8.036251 2.519429 3.097313 0.000000 7.183393 6.155418 7.002931 2.761348 4.318046 4.375690 7.097832 6.191822 6.776040 6.537630 6.426292 2.181306 1.108058 3.741525 2.184711 4.539624 3.256723 5.743125 2.799450 6.688136 5.580719 6.483631 7.113328 7.644155 3.097347 2.544060 1.779479 0.000000 8.946871 8.200970 9.521880 4.158335 6.407321 4.717728 9.527845 7.129421 9.560668 6.452790 8.829260 2.786370 2.179665 4.846887 1.108963 6.172064 5.305383 7.185856 2.180946 8.978871 6.009554 9.016101 9.828676 9.853136 2.577286 3.137303 2.531167 3.097368 0.000000 9.202931 8.518383 9.530015 4.164926 6.198334 5.564260 9.249461 7.835601 9.200378 7.630127 8.904131 2.786701 2.183296 5.252819 1.109574 6.361216 4.928793 7.588117 2.181231 8.929919 6.921729 8.906730 9.379053 9.536384 3.134800 2.582334 3.099129 2.543150 1.776987 0.000000 5.618084 5.949585 6.791574 2.182283 2.158343 4.558744 4.848231 5.585392 5.332321 6.808863 5.930399 2.892955 3.648523 3.276761 4.855915 3.231356 1.088200 4.616327 5.927148 4.973687 5.513787 5.260921 5.057588 4.943725 3.825098 2.661975 4.247383 3.250173 5.467608 4.733816 0.000000 10.636153 9.280551 10.141456 6.012246 8.007910 6.797947 10.885765 9.037947 10.436467 8.462751 9.740323 4.755230 3.530008 6.796804 2.201172 7.959070 6.885739 8.998110 1.105029 10.359868 8.019349 10.083036 10.892980 11.415128 4.930687 4.936713 3.820567 3.817260 2.525372 2.527126 6.826701 0.000000 9.609203 8.081618 8.678466 5.250586 6.921984 6.381770 9.564020 8.374942 8.908296 8.236293 8.369445 4.266895 2.834310 6.104552 2.198777 7.045127 5.862861 8.131437 1.105952 9.095543 7.569962 8.682438 9.420285 10.206465 4.810110 4.471554 3.175449 2.614872 3.107880 2.546723 5.732413 1.786683 0.000000 9.359410 7.740944 8.665774 5.242205 7.107103 5.652260 9.831030 7.711700 9.277886 7.151222 8.285556 4.264135 2.828618 5.754001 2.197405 6.870480 6.181026 7.752046 1.105743 9.140039 6.738839 8.791289 9.866378 10.500818 4.463050 4.812873 2.617747 3.155770 2.546526 3.107308 6.351627 1.786741 1.784961 0.000000 4.949139 5.537035 4.976018 6.643173 4.500612 7.908429 2.180194 7.090027 2.162390 9.293662 4.558939 7.890385 8.281689 6.710908 9.703734 5.468451 5.374764 5.785119 10.354965 3.284695 7.995416 3.217736 1.087266 2.862918 8.720985 7.974408 8.395099 7.616296 10.404010 9.791406 5.360504 11.389308 9.877095 10.483859 0.000000 3.397621 5.551623 6.370588 4.851673 2.725909 5.858830 2.102106 5.088519 4.162738 7.192891 5.313781 6.214629 7.174951 4.735481 8.585442 3.497602 3.764661 3.835602 9.656908 2.910956 5.915010 4.030409 3.137538 1.103578 6.738399 6.283126 7.334427 6.925538 8.984888 8.653199 4.079940 10.640932 9.520691 9.821070 3.454442 0.000000 3.012036 5.643884 6.393235 6.275266 4.116386 6.755786 2.123010 5.333883 4.359711 7.584554 5.373392 7.709738 8.617891 5.838803 10.084546 4.471491 5.337880 4.224374 11.102183 2.844161 6.450076 4.102780 3.348786 1.101241 8.136993 7.911373 8.613246 8.404973 10.430375 10.258681 5.790361 12.122008 10.987222 11.144852 3.737997 1.801095 0.000000 4.325304 6.294321 6.557941 6.474713 4.246610 7.540314 2.101433 6.540596 3.978593 8.770292 5.727707 7.816116 8.642366 6.403752 10.061837 5.093427 5.262683 5.272875 11.025224 3.421563 7.512088 4.291704 2.669571 1.101622 8.434758 7.828565 8.809123 8.236409 10.563222 10.091043 5.384835 12.026688 10.757342 11.199981 2.540277 1.806030 1.795875 0.000000 5.981888 5.969806 8.181129 4.970058 6.039918 2.536530 8.196737 3.269039 8.803473 1.015962 7.175093 5.264913 5.650496 3.867968 6.435906 4.719928 6.097976 4.406200 7.231175 7.123420 2.071657 7.587243 9.088068 8.497012 4.609176 6.249637 4.902281 6.463000 5.923869 7.265633 7.092133 7.946167 7.918891 6.700574 10.040067 7.925884 8.452692 9.560703 0.000000 5.001612 5.287397 7.562208 5.664203 6.068117 3.271822 7.562219 2.495333 8.268954 1.016282 6.525503 6.342817 6.794196 4.330542 7.811853 4.659240 6.502586 3.833888 8.582543 6.396905 2.065507 6.946104 8.548190 7.890165 5.869041 7.313110 6.021279 7.429357 7.448138 8.625040 7.575805 9.399599 9.135027 8.024944 9.556748 7.509107 7.663824 8.989008 1.773223 0.000000 0.2960488 0.1399244 0.1268045 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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13702 LenP2D= 42059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.24D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.44520855071 -1489.41808034534 0.027128205379 -1489.85898288574 -0.440902540406 -1489.82397648133 0.035006404410 -1489.86406099326 -0.040084511932 -1489.91792188975 -0.053860896486 -1489.92908818640 -0.011166296646 -1489.93038169649 -0.001293510098 -1489.93050625489 -0.000124558391 -1489.93051910867 -0.000012853789 -1489.93056654217 -0.000047433500 -1489.93056551752 0.000001024659 -1489.93056713276 -0.000001615246 -1489.93056715925 -0.000000026486 -1489.93056735283 -0.000000193581 -1489.93056737274 -0.000000019916 -1489.93056737476 -0.000000002015 -1489.93056737480 -0.000000000042 -1489.93056737489 -0.000000000089 -1489.93056737 19 1.484697476739e+03 -7.919191317745e+03 2.731469309862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79624442e+00 -7.69709335e-01 -2.23310876e+00 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 16 8 8 7 7 7 7 7 7 7 7 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 0.030830789 0.023912368 -0.020573544 0.081397603 0.060397912 -0.010675284 -0.073555755 0.004518814 0.071360705 0.008046965 -0.004930767 -0.000330440 0.005402358 -0.006534112 0.002477386 0.001107496 -0.003785222 0.000673718 0.004638280 -0.018378823 0.003914961 -0.022741546 0.019337064 -0.006302052 -0.003018072 -0.003185599 0.001266069 0.002125537 -0.005679742 0.009151761 -0.006260151 -0.060171891 -0.057152397 0.000844488 0.002114317 -0.005815979 0.000066981 0.002389529 0.000917122 0.014670934 0.004937580 -0.003209201 -0.001495649 0.000497661 -0.001694432 -0.022080122 -0.003145643 0.002238050 -0.005466467 0.021467490 -0.007113820 -0.019852136 0.002598227 -0.000337786 -0.005266975 0.001076875 0.003754170 0.001388587 -0.019932360 0.026663980 0.007835792 -0.008993974 -0.001037511 -0.000554312 -0.020431762 -0.013570454 -0.000729265 0.024855782 0.001494921 -0.007376405 0.000852544 -0.009610121 0.005033812 -0.006007634 0.004224176 0.002162754 0.002720561 0.002467724 -0.001037253 -0.000290546 -0.002602254 -0.000789032 -0.001988746 -0.001423684 0.000877419 0.000394285 -0.000335156 0.000413023 -0.001247154 -0.000419746 -0.001257324 -0.003954987 0.000553841 -0.006042019 0.000388904 0.001015873 0.002356731 -0.005322293 0.002585011 0.002892685 0.005012173 0.001422128 0.000126439 -0.003649273 -0.001878261 0.004335449 0.000253959 0.003693532 0.000506896 -0.000309366 0.004085880 0.001496529 0.000703085 0.003952256 -0.009071733 -0.000546061 -0.001554531 0.008036671 0.000056824 -0.002276609 0.081397603 0.017395027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1489.96097617838 -1489.96106007413 -0.000083895753 -1489.96105690232 0.000003171806 -1489.96101341253 0.000043489791 -1489.96098111722 0.000032295313 -1489.96101234896 -0.000031231741 -1489.96101485841 -0.000002509452 -1489.96101494490 -0.000000086483 -1489.96101495407 -0.000000009178 -1489.96101495506 -0.000000000992 -1489.96101495527 -0.000000000204 -1489.96101495525 0.000000000017 -1489.96101496 12 1.484126178008e+03 -7.942200732253e+03 2.743664110729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.119887 -18.778492 -18.777002 -14.192130 -14.087305 -14.075902 -14.024298 -14.015295 -14.013806 -14.013123 -14.011839 -10.019663 -9.992645 -9.988664 -9.987725 -9.979604 -9.979445 -9.975238 -9.958748 -9.952637 -9.947560 -9.909525 -9.907134 -9.890884 -7.720880 -5.744526 -5.739052 -5.729574 -1.087624 -0.969034 -0.967143 -0.930754 -0.927002 -0.852753 -0.845785 -0.838640 -0.823753 -0.758645 -0.735282 -0.719121 -0.700592 -0.685416 -0.674779 -0.637225 -0.613512 -0.603958 -0.598815 -0.556151 -0.545618 -0.536777 -0.526065 -0.513570 -0.501393 -0.485296 -0.470408 -0.455954 -0.450517 -0.447404 -0.442354 -0.436749 -0.432418 -0.428072 -0.426686 -0.412039 -0.407701 -0.400740 -0.398231 -0.383867 -0.381474 -0.372626 -0.367717 -0.353568 -0.337177 -0.327574 -0.324284 -0.309438 -0.305158 -0.295431 -0.283286 -0.280739 -0.265873 -0.252765 -0.248511 -0.244971 -0.241912 -0.237749 -0.236365 -0.223336 -0.212007 -0.207981 -0.197623 -0.114661 -0.080828 -0.046671 -0.038543 -0.017053 -0.007504 0.009514 0.033983 0.061739 0.068074 0.069944 0.070246 0.081212 0.085014 0.089665 0.090695 0.098195 0.107940 0.109547 0.110970 0.116358 0.120146 0.132507 0.137489 0.147625 0.149064 0.152684 0.158373 0.162990 0.164784 0.169922 0.171233 0.179538 0.190267 0.196292 0.205660 0.207274 0.211540 0.214315 0.218538 0.227037 0.235497 0.240887 0.246354 0.256210 0.258702 0.260407 0.266075 0.273280 0.278168 0.285872 0.289037 0.294117 0.296043 0.302565 0.304796 0.305934 0.311168 0.326814 0.333363 0.335989 0.342480 0.342775 0.351724 0.358953 0.364796 0.367031 0.378491 0.392591 0.396183 0.397090 0.408097 0.412704 0.421181 0.424120 0.434816 0.439485 0.446199 0.459995 0.463926 0.471836 0.480887 0.486953 0.495246 0.504959 0.507399 0.523616 0.528964 0.539703 0.555632 0.561150 0.569020 0.570816 0.574489 0.582666 0.604904 0.608913 0.623210 0.649215 0.653415 0.662485 0.666577 0.673399 0.678029 0.694375 0.707295 0.722812 0.732053 0.748254 0.751254 0.775206 0.782258 0.789473 0.806414 0.817654 0.827926 0.831723 0.843640 0.846351 0.868173 0.876671 0.888399 0.905630 0.910198 0.928105 0.933572 0.946275 0.948243 0.960561 0.985223 1.009019 1.013006 1.023534 1.037626 1.051341 1.058874 1.072861 1.076360 1.100192 1.103308 1.118721 1.129280 1.138928 1.145297 1.166346 1.171641 1.176985 1.196736 1.255767 1.265392 1.329640 1.348953 1.384830 1.415594 1.435983 1.464863 1.485763 1.509364 1.568207 1.607458 1.753626 5.133796 5.147372 5.231588 7.531980 22.353532 22.385768 22.430464 22.446146 22.483605 22.486149 22.533304 22.561983 22.589612 22.627656 22.646684 22.652178 22.714301 31.344930 31.440401 31.447723 31.476558 31.525690 31.531433 31.538679 31.575979 41.475612 41.566336 191.804373 121.095858 29.116897 29.117062 22.046990 22.045031 22.044579 22.045886 22.046518 22.046513 22.045979 22.045374 15.958406 15.955233 15.952787 15.955975 15.954935 15.953344 15.955134 15.958285 15.957145 15.951312 15.957740 15.958958 15.957649 18.392945 17.452204 17.460930 17.473710 2.485256 1.812870 1.789002 2.805977 1.869319 1.994569 2.054049 1.953254 2.074530 1.996018 1.462723 2.067105 1.904335 1.696805 1.680270 1.904069 1.777128 1.630488 1.746316 1.576616 1.720887 1.263032 1.766854 1.571335 1.708405 1.868059 1.766316 1.473078 1.577552 1.939364 1.422266 1.381212 1.217469 1.388370 2.007209 1.541366 1.590952 1.962451 1.321513 1.221730 1.124649 1.213303 1.265168 1.195701 1.755355 1.136982 1.436773 1.419139 1.255199 1.047102 1.923088 1.485788 1.718648 1.932659 1.890066 1.846782 2.276010 2.186594 1.791745 2.209534 2.078648 2.249985 1.730676 2.586413 1.830387 1.955787 1.958500 1.962095 2.127173 2.554874 2.236830 1.471347 2.043193 1.221378 1.148598 1.340501 1.405744 2.146782 1.555991 2.785557 1.378200 1.079569 1.462260 1.375088 1.853548 1.610022 1.459813 1.094076 1.043665 1.584322 1.615080 1.212882 1.671730 1.556436 1.523915 1.442266 1.774992 1.550426 1.648678 1.904347 1.673857 1.665691 1.671801 1.429670 1.620294 1.848712 1.803374 1.857474 1.625072 1.593344 1.437302 1.478028 1.684806 1.742321 1.715606 1.745372 1.942716 1.711153 1.733021 1.592339 1.479189 1.634514 1.862507 1.609107 2.137529 2.139427 1.715194 1.930808 1.745901 1.801376 2.280864 2.137041 2.103917 1.950849 2.142576 2.208479 2.092350 2.269451 2.633304 2.678322 2.577671 2.406686 2.451088 2.232198 2.860880 2.282224 2.564664 2.979107 2.834065 2.244283 2.472797 2.251387 2.639610 2.366349 2.305486 2.870390 2.110519 2.394499 2.452326 2.483110 2.405724 2.241410 2.148403 2.264971 2.371791 2.205708 2.325842 2.152359 2.377822 2.260249 2.254030 2.474066 2.482284 2.481285 2.676863 2.517763 2.529882 2.517188 2.641681 2.571027 2.626562 2.722044 2.627399 2.670210 2.596980 2.795948 2.912965 2.770029 3.034935 2.664271 2.874610 2.769312 2.903510 2.473728 2.932813 2.805315 2.768873 2.771099 2.724292 2.884480 2.624616 2.739011 2.711406 2.616214 2.759027 2.954976 2.734801 2.730698 2.593911 3.020244 2.905525 2.821920 2.836406 3.566508 3.763274 3.395639 3.822948 3.868114 3.954426 4.283846 3.716108 4.294533 4.820148 5.340404 13.867160 13.840822 13.874144 29.838414 57.404350 57.400878 57.403255 57.399721 57.400752 57.409594 57.394382 57.403669 57.405674 57.390057 57.393715 57.375987 57.395182 80.067925 80.072310 80.071837 80.072472 80.072078 80.068927 80.068511 80.068914 105.851355 105.839197 495.399248 1.484126178008D+03 PT17041.100S 2018-01-22T03:15:06.000+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 S O O N N N N N N N N 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 0.473077 -0.156503 -0.146105 -0.180368 -0.077127 -0.057097 -0.072739 -0.054131 -0.053545 -0.566486 0.053623 -0.389765 -0.355348 0.158783 -0.341306 0.114672 -0.232322 -0.336194 -0.702188 -0.215539 -0.047050 0.094599 -0.202910 -0.628768 0.246587 0.216280 0.227052 0.213707 0.203099 0.196033 0.273835 0.223129 0.217076 0.220405 0.266005 0.281083 0.250662 0.231744 0.322700 0.331340 0.00000 -14.07590 -14.02430 -14.01529 -14.01381 -14.01312 -14.01184 -10.01966 -9.99264 -9.98866 -9.98772 -9.97960 -9.97945 -9.97524 -9.95875 -9.95264 -9.94756 -9.90953 -9.90713 -9.89088 -7.72088 -5.74453 -5.73905 -5.72957 -1.08762 -0.96903 -0.96714 -0.93075 -0.92700 -0.85275 -0.84578 -0.83864 -0.82375 -0.75864 -0.73528 -0.71912 -0.70059 -0.68542 -0.67478 -0.63722 -0.61351 -0.60396 -0.59882 -0.55615 -0.54562 -0.53678 -0.52606 -0.51357 -0.50139 -0.48530 -0.47041 -0.45595 -0.45052 -0.44740 -0.44235 -0.43675 -0.43242 -0.42807 -0.42669 -0.41204 -0.40770 -0.40074 -0.39823 -0.38387 -0.38147 -0.37263 -0.36772 -0.35357 -0.33718 -0.32757 -0.32428 -0.30944 -0.30516 -0.29543 -0.28329 -0.28074 -0.26587 -0.25277 -0.24851 -0.24497 -0.24191 -0.23775 -0.23637 -0.22334 -0.21201 -0.20798 -0.19762 -0.11466 -0.08083 -0.04667 -0.03854 -0.01705 -0.00750 0.00951 0.03398 0.06174 0.06807 0.06994 0.07025 0.08121 0.08501 0.08967 0.09069 0.09819 0.10794 0.10955 0.11097 0.11636 0.12015 0.13251 0.13749 0.14762 0.14906 0.15268 0.15837 0.16299 0.16478 0.16992 0.17123 0.17954 0.19027 0.19629 0.20566 0.20727 0.21154 0.21432 0.21854 0.22704 0.23550 0.24089 0.24635 0.25621 0.25870 0.26041 0.26607 0.27328 0.27817 0.28587 0.28904 0.29412 0.29604 0.30257 0.30480 0.30593 0.31117 0.32681 0.33336 0.33599 0.34248 0.34278 0.35172 0.35895 0.36480 0.36703 0.37849 0.39259 0.39618 0.39709 0.40810 0.41270 0.42118 0.42412 0.43482 0.43948 0.44620 0.46000 0.46393 0.47184 0.48089 0.48695 0.49525 0.50496 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22728 0.97883 1.00568 1.09710 0.81914 1.79377 1.79804 1.80281 0.21138 0.21021 0.20983 0.64254 0.70422 0.76148 0.47099 0.48614 0.65998 1.13277 0.85882 0.98983 0.93875 1.02012 0.98775 1.27425 0.34897 0.25934 0.40288 1.13278 0.85880 0.99389 0.93068 1.04776 1.32797 0.90409 0.35490 0.43061 0.20526 1.15921 0.83097 0.83012 0.71234 0.98566 0.97775 1.12026 0.09314 0.05225 0.40751 1.15981 0.83021 0.88500 0.79114 1.03035 0.98673 0.88823 0.08439 0.13009 0.29811 1.15965 0.83045 0.87720 0.72759 1.09022 0.93817 0.93000 0.22783 -0.02475 0.29553 1.15926 0.83096 0.83911 0.69047 1.09748 0.97755 0.99529 0.38890 0.03069 0.06711 1.15964 0.83045 0.87737 0.73106 1.02626 1.01636 0.91705 0.09727 0.07362 0.29793 1.15986 0.83021 0.89779 0.75381 0.86902 0.91118 1.11778 0.28002 -0.01768 0.22011 1.15905 0.83136 0.82233 0.72558 1.00570 0.95784 1.19380 0.18254 0.18878 0.52033 1.15963 0.83052 0.89402 0.63085 0.96978 0.98181 0.96863 0.26593 0.13407 0.10434 1.17431 0.81423 0.73455 0.65671 0.74237 0.97101 0.92409 0.06104 0.18792 0.11538 1.17430 0.81425 0.72724 0.60797 0.87994 0.93027 0.84879 0.09096 0.20807 0.06589 1.17428 0.81402 0.76932 0.25693 0.88816 0.87555 0.82886 0.09974 -0.06655 0.19603 1.17430 0.81431 0.72375 0.61103 0.85831 0.91747 0.87695 0.09803 0.17861 0.08630 1.17420 0.81397 0.75098 0.35968 0.90747 0.85531 0.87782 -0.11854 0.04265 0.22604 1.17440 0.81417 0.77763 0.43775 0.85437 0.89438 0.82211 0.10954 0.13830 0.21711 1.17443 0.81396 0.74997 0.64288 0.86431 0.89640 0.78473 0.03803 0.10335 0.22747 1.17425 0.81437 0.72463 0.68841 0.91851 0.91938 0.86413 0.22198 0.22961 0.13561 1.17434 0.81413 0.74186 0.53496 0.87275 0.80690 0.89301 0.23742 -0.00742 0.09420 1.17442 0.81430 0.78204 0.24424 0.86691 0.86385 0.79923 0.29098 0.01868 0.18346 1.17425 0.81409 0.76226 0.36940 0.90320 0.82473 0.86411 0.20542 -0.06959 0.04408 1.17437 0.81428 0.78049 0.40400 0.83731 0.94654 0.79832 0.21558 0.12435 0.11007 1.17423 0.81442 0.73691 0.71669 0.98556 0.94077 0.77449 0.21616 0.16565 0.08344 0.50957 0.24781 0.51322 0.27468 0.51138 0.25792 0.51250 0.28164 0.51346 0.28572 0.51388 0.29302 0.51257 0.21888 0.51101 0.26969 0.51049 0.27523 0.51029 0.27173 0.51067 0.22512 0.50300 0.21059 0.50780 0.24053 0.51078 0.26282 0.48900 0.18038 0.48695 0.17265 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 S O O N N N N N N N N 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 0.379477 -0.213483 -0.186740 -0.169228 -0.084062 -0.051869 -0.076831 -0.027000 -0.022101 -0.587316 0.060413 -0.381596 -0.347681 0.163654 -0.339051 0.110426 -0.239767 -0.295530 -0.690892 -0.162136 -0.038128 0.108047 -0.205313 -0.608306 0.242621 0.212100 0.230702 0.205865 0.200821 0.193103 0.268548 0.219295 0.214277 0.217982 0.264208 0.286404 0.251666 0.226394 0.330630 0.340398 0.00000 -2.37396637e+00 -9.55203213e-01 -2.57587904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0340 -2.4279 -6.5472 9.2288 -131.2019 -120.5694 -167.0439 -8.6495 -19.6248 3.4409 8.4031 19.0357 -27.4388 -8.6495 -19.6248 3.4409 7.3494 83.4232 -189.1458 27.8969 -18.1779 -75.3683 -22.7679 25.2921 -88.8610 26.0643 -7285.6942 -1968.2604 -2503.2078 618.0381 45.9453 388.0379 123.8479 -9.7328 284.8449 -1596.0422 -1773.2473 -850.6149 142.5478 29.7218 236.2176 0 -1489.961015 7.872E-9 4.82E-5 6.2475231,14.1525704,-20.4000935,-6.4306855,-14.5905822,2.5582065 C01 [X(C13H16N8O2S1)] -2.3739664 -0.9552032 -2.575879 @ 0.000082924 -0.000042236 0.000028310 0.000021713 0.000009383 0.000025237 0.000084087 -0.000004808 0.000181133 0.000029613 -0.000077240 -0.000009967 -0.000071982 0.000001857 -0.000099022 -0.000038807 -0.000040596 -0.000041493 0.000042810 -0.000141608 0.000057707 -0.000077005 -0.000017870 -0.000069906 -0.000024233 0.000002494 0.000005338 0.000017188 -0.000041069 0.000005114 -0.000139728 0.000093804 -0.000155029 -0.000001085 0.000027384 -0.000043205 -0.000013859 0.000010728 0.000022812 -0.000005395 0.000036310 -0.000074061 -0.000001178 -0.000002724 -0.000010099 0.000003728 -0.000071556 0.000079800 0.000016167 0.000057199 0.000074471 -0.000067539 0.000108107 0.000015986 -0.000001509 0.000006466 0.000016994 0.000060671 0.000015177 -0.000005698 0.000082634 0.000070450 0.000138732 0.000007947 -0.000054375 -0.000023296 0.000020148 0.000041344 -0.000097999 0.000011169 0.000053923 -0.000019301 0.000005399 -0.000012951 0.000012630 0.000014404 0.000009808 0.000008469 -0.000000728 0.000002533 -0.000009578 0.000001376 0.000000600 -0.000005743 -0.000002136 0.000005482 -0.000000579 0.000005007 0.000006518 0.000003332 0.000005355 -0.000012134 0.000004116 -0.000013656 0.000007657 0.000007971 -0.000002136 -0.000002284 0.000007795 0.000008277 0.000012293 -0.000006464 0.000004892 -0.000009819 0.000015037 -0.000017521 -0.000003462 -0.000022406 -0.000024227 -0.000041090 0.000014239 -0.000012959 0.000007052 0.000025939 -0.000018939 -0.000011994 -0.000023815 0.000009115 0.000001249 -0.000033504 332.2564999999998 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240891 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H16N8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2564999999998 0 1 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28377.inp" -scrdir="/scratch/" chk=000240891-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 000240891 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 32 16 16 14 14 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000071 0.091351 0.027073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.4494513008 280 652 280 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 40 40 40 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 0 332.2564999999998 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171884 0.000000 4.740605 2.290050 0.000000 5.126709 5.273651 6.728224 0.000000 3.461623 4.269985 5.467868 2.301729 0.000000 4.688160 4.800449 6.831201 2.469226 3.645029 0.000000 2.814126 4.216379 4.541493 5.503147 3.224874 6.261036 0.000000 2.712909 3.588071 5.821630 4.086938 3.771910 2.462548 5.093238 0.000000 4.089941 3.598926 2.825730 6.036493 4.115752 6.881336 2.273857 5.957592 0.000000 5.038591 5.230547 7.493563 4.803297 5.493167 2.353277 7.377949 2.339292 8.059628 0.000000 3.507764 1.300332 1.287680 5.730719 4.374367 5.745893 3.636372 4.614696 2.476989 6.435831 0.000000 6.564558 6.426300 7.809322 1.475075 3.722867 3.090873 6.922001 5.221331 7.288104 5.378549 6.921417 0.000000 7.215922 6.363139 7.520054 2.513607 4.513113 3.732334 7.506542 5.840892 7.407493 5.848179 6.833395 1.545421 0.000000 4.156860 4.437087 6.239515 1.395626 2.337827 1.354002 5.201765 2.713660 5.858700 3.534176 5.130695 2.554739 3.371795 0.000000 8.723974 7.820897 8.925566 3.878288 5.983411 4.893042 9.017895 7.180621 8.885451 6.832037 8.310701 2.559907 1.545226 4.752526 0.000000 2.876865 3.682471 5.396890 2.252909 1.410059 2.493012 3.806365 2.400116 4.683273 4.110102 4.193958 3.690317 4.460954 1.434914 5.939999 0.000000 4.737146 5.133212 6.266408 1.405602 1.344063 3.565032 4.449090 4.501533 5.055284 5.759679 5.287682 2.588549 3.448342 2.240831 4.827992 2.172145 0.000000 1.847287 3.160305 5.160934 3.559361 2.605706 2.844329 3.813474 1.342612 4.801933 3.570027 3.887679 4.915305 5.597849 2.399758 7.056108 1.413599 3.576459 0.000000 9.582767 8.192630 9.056493 5.079169 6.997863 5.912967 9.823013 8.069806 9.351993 7.657017 8.638663 3.939699 2.566031 5.837148 1.543757 6.945307 5.926739 7.979276 0.000000 1.802829 2.902441 3.668459 5.090181 3.038707 5.389278 1.398260 3.993388 2.317540 6.274381 2.556868 6.526312 6.995993 4.508992 8.539504 3.127591 4.323814 2.814486 9.274656 0.000000 4.022701 4.366459 6.590261 3.618913 4.120445 1.374038 6.128582 1.386334 6.851709 1.373796 5.458091 4.440037 5.022291 2.266763 6.207082 2.737677 4.445471 2.347381 7.121392 5.092214 0.000000 2.948346 2.343808 2.357434 5.457899 3.635263 5.859199 2.219162 4.696077 1.388046 6.801590 1.450210 6.777470 6.941023 4.995560 8.465164 3.798890 4.713334 3.643539 8.981061 1.410978 5.657605 0.000000 3.979124 4.476439 4.112182 6.023541 3.855428 7.051021 1.392273 6.105841 1.345876 8.319235 3.550205 7.337061 7.705505 5.924022 9.183141 4.638826 4.869533 4.831298 9.829196 2.245924 7.049377 2.160117 0.000000 3.263940 5.425191 5.993875 5.712279 3.463949 6.551656 1.469330 5.447022 3.682240 7.688582 5.022698 7.116706 7.959419 5.479300 9.416894 4.124410 4.619593 4.194532 10.397091 2.554732 6.447582 3.649985 2.552485 0.000000 6.834642 6.862167 8.465084 2.089481 4.354119 2.784152 7.554808 5.127240 8.079314 4.868533 7.515550 1.104958 2.185456 2.704775 2.807445 4.031710 3.384096 5.076453 4.243649 7.070034 4.137580 7.433747 8.112590 7.666092 0.000000 7.167406 7.242535 8.476575 2.101398 4.036462 4.063192 7.196858 6.075828 7.647307 6.355167 7.605554 1.106005 2.193826 3.381782 2.812397 4.316228 2.750056 5.633803 4.249292 7.006728 5.383940 7.300432 7.557389 7.249090 1.789219 0.000000 6.854382 5.719114 7.005994 2.747517 4.613459 3.227413 7.460777 5.269482 7.267096 5.111797 6.333975 2.173051 1.106648 3.143656 2.184061 4.270489 3.801567 5.200708 2.807255 6.758490 4.396485 6.642045 7.702829 8.036251 2.519429 3.097314 0.000000 7.183393 6.155418 7.002931 2.761347 4.318047 4.375689 7.097832 6.191822 6.776040 6.537629 6.426292 2.181306 1.108057 3.741525 2.184710 4.539624 3.256723 5.743124 2.799449 6.688136 5.580718 6.483631 7.113328 7.644155 3.097346 2.544059 1.779479 0.000000 8.946871 8.200970 9.521880 4.158335 6.407321 4.717728 9.527845 7.129420 9.560668 6.452790 8.829260 2.786370 2.179664 4.846887 1.108963 6.172063 5.305383 7.185855 2.180946 8.978872 6.009554 9.016101 9.828675 9.853136 2.577285 3.137303 2.531167 3.097367 0.000000 9.202931 8.518383 9.530016 4.164927 6.198335 5.564260 9.249462 7.835601 9.200378 7.630127 8.904131 2.786701 2.183296 5.252819 1.109574 6.361216 4.928793 7.588117 2.181231 8.929920 6.921729 8.906731 9.379053 9.536384 3.134800 2.582334 3.099129 2.543150 1.776986 0.000000 5.618085 5.949584 6.791574 2.182283 2.158343 4.558744 4.848232 5.585391 5.332321 6.808863 5.930398 2.892955 3.648523 3.276761 4.855915 3.231356 1.088200 4.616327 5.927147 4.973688 5.513787 5.260921 5.057589 4.943725 3.825099 2.661975 4.247383 3.250173 5.467607 4.733816 0.000000 10.636153 9.280551 10.141457 6.012246 8.007910 6.797947 10.885765 9.037947 10.436467 8.462750 9.740323 4.755230 3.530008 6.796804 2.201172 7.959069 6.885740 8.998110 1.105030 10.359868 8.019349 10.083036 10.892980 11.415128 4.930686 4.936712 3.820567 3.817260 2.525372 2.527125 6.826700 0.000000 9.609203 8.081618 8.678466 5.250586 6.921984 6.381770 9.564021 8.374942 8.908296 8.236293 8.369445 4.266895 2.834310 6.104552 2.198777 7.045127 5.862862 8.131437 1.105952 9.095543 7.569962 8.682438 9.420285 10.206465 4.810110 4.471554 3.175450 2.614872 3.107880 2.546724 5.732413 1.786683 0.000000 9.359409 7.740944 8.665775 5.242205 7.107103 5.652259 9.831030 7.711700 9.277886 7.151221 8.285556 4.264135 2.828618 5.754001 2.197405 6.870480 6.181026 7.752046 1.105744 9.140039 6.738839 8.791289 9.866378 10.500818 4.463050 4.812873 2.617747 3.155770 2.546526 3.107308 6.351626 1.786741 1.784961 0.000000 4.949139 5.537034 4.976017 6.643173 4.500612 7.908430 2.180194 7.090027 2.162390 9.293662 4.558939 7.890385 8.281689 6.710908 9.703734 5.468452 5.374764 5.785120 10.354966 3.284695 7.995416 3.217737 1.087266 2.862918 8.720985 7.974408 8.395100 7.616297 10.404010 9.791407 5.360504 11.389308 9.877095 10.483860 0.000000 3.397621 5.551623 6.370589 4.851673 2.725909 5.858830 2.102107 5.088519 4.162739 7.192891 5.313781 6.214629 7.174952 4.735480 8.585442 3.497601 3.764660 3.835602 9.656908 2.910956 5.915009 4.030410 3.137538 1.103578 6.738399 6.283126 7.334427 6.925538 8.984888 8.653199 4.079940 10.640932 9.520691 9.821070 3.454443 0.000000 3.012036 5.643883 6.393235 6.275266 4.116385 6.755786 2.123010 5.333882 4.359712 7.584554 5.373392 7.709737 8.617891 5.838802 10.084546 4.471490 5.337880 4.224374 11.102183 2.844161 6.450075 4.102780 3.348786 1.101241 8.136993 7.911373 8.613246 8.404973 10.430375 10.258681 5.790361 12.122008 10.987221 11.144852 3.737997 1.801095 0.000000 4.325304 6.294320 6.557940 6.474713 4.246609 7.540314 2.101433 6.540596 3.978593 8.770293 5.727707 7.816116 8.642367 6.403752 10.061837 5.093427 5.262683 5.272875 11.025224 3.421563 7.512087 4.291704 2.669570 1.101622 8.434758 7.828565 8.809123 8.236409 10.563222 10.091043 5.384836 12.026688 10.757341 11.199981 2.540277 1.806030 1.795876 0.000000 5.981888 5.969807 8.181129 4.970059 6.039919 2.536530 8.196738 3.269040 8.803473 1.015962 7.175093 5.264913 5.650496 3.867968 6.435906 4.719928 6.097976 4.406200 7.231175 7.123421 2.071658 7.587243 9.088068 8.497012 4.609176 6.249637 4.902281 6.462999 5.923870 7.265633 7.092133 7.946167 7.918890 6.700573 10.040068 7.925884 8.452693 9.560703 0.000000 5.001612 5.287397 7.562208 5.664203 6.068117 3.271821 7.562219 2.495333 8.268954 1.016282 6.525502 6.342816 6.794196 4.330542 7.811853 4.659239 6.502586 3.833888 8.582543 6.396905 2.065507 6.946104 8.548189 7.890165 5.869041 7.313109 6.021278 7.429356 7.448138 8.625040 7.575805 9.399599 9.135027 8.024943 9.556749 7.509106 7.663823 8.989008 1.773224 0.000000 C13H16N8O2S 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 0 332.2564999999998 AuxInfo=1/0/N:19,24,15,13,12,23,17,16,14,22,18,20,21,10,5,9,6,8,7,4,11,2,3,1/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.2,22.1,23.1/rA:40SO1O1NN2N2NN2N2NNCCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s3;s4;s12;s4s6;s13;s5s14;s4s5;s1s8s16;s15;s1s7;s6s8s10;s9s11s20;s7s9;s7;s12;s12;s13;s13;s15;s15;s17;s19;s19;s19;s23;s24;s24;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960488 0.1399244 0.1268045 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= 16290 NPrTT= 83172 LenC2= 13702 LenP2D= 42059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.24D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.45820706303 -1489.62194147039 -0.163734407361 -1489.80908167249 -0.187140202098 -1485.84041189341 3.968669779078 -1489.34069757450 -3.500285681087 -1489.92833041889 -0.587632844396 -1489.95520593141 -0.026875512520 -1489.95862854052 -0.003422609108 -1489.96102541416 -0.002396873642 -1489.96113556085 -0.000110146686 -1489.96114159558 -0.000006034730 -1489.96101446762 0.000127127958 -1489.96100944637 0.000005021256 -1489.96101500925 -0.000005562887 -1489.96101502296 -0.000000013709 -1489.96101537732 -0.000000354361 -1489.96101541294 -0.000000035619 -1489.96101541484 -0.000000001900 -1489.96101541498 -0.000000000142 -1489.96101541507 -0.000000000084 -1489.96101541501 0.000000000059 -1489.96101542 21 1.484126146692e+03 -7.942200990881e+03 2.743664377473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943356. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.15D+02 1.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 5.43D+02 5.46D+00. 120 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.75D+00 1.60D-01. 120 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.23D-03 6.53D-03. 94 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.75D-07 5.43D-05. 21 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.01D-10 6.93D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.41D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 598 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.699 -24.470 244.287 -7.784 21.254 192.913 443.941 -68.368 551.358 -9.874 52.942 385.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4393.300S 2018-01-22T03:33:44.000+01:00 -88.11988 -18.77848 -18.77699 -14.19212 -14.08730 -14.07591 -14.02429 -14.01530 -14.01380 -14.01313 -14.01184 -10.01966 -9.99265 -9.98866 -9.98773 -9.97961 -9.97944 -9.97523 -9.95875 -9.95264 -9.94756 -9.90953 -9.90714 -9.89088 -7.72087 -5.74452 -5.73905 -5.72957 -1.08762 -0.96903 -0.96715 -0.93075 -0.92700 -0.85275 -0.84578 -0.83864 -0.82375 -0.75864 -0.73528 -0.71912 -0.70059 -0.68542 -0.67478 -0.63722 -0.61351 -0.60396 -0.59882 -0.55615 -0.54562 -0.53678 -0.52606 -0.51357 -0.50139 -0.48529 -0.47041 -0.45595 -0.45052 -0.44740 -0.44235 -0.43675 -0.43242 -0.42807 -0.42668 -0.41204 -0.40770 -0.40074 -0.39823 -0.38387 -0.38147 -0.37263 -0.36772 -0.35357 -0.33717 -0.32757 -0.32428 -0.30944 -0.30516 -0.29543 -0.28329 -0.28074 -0.26587 -0.25276 -0.24851 -0.24497 -0.24190 -0.23774 -0.23636 -0.22333 -0.21201 -0.20797 -0.19762 -0.11466 -0.08083 -0.04667 -0.03854 -0.01706 -0.00749 0.00952 0.03399 0.06174 0.06808 0.06995 0.07024 0.08122 0.08503 0.08966 0.09069 0.09820 0.10795 0.10955 0.11097 0.11636 0.12015 0.13251 0.13749 0.14764 0.14911 0.15269 0.15838 0.16300 0.16479 0.16994 0.17124 0.17954 0.19030 0.19630 0.20568 0.20728 0.21156 0.21433 0.21854 0.22704 0.23551 0.24090 0.24635 0.25623 0.25871 0.26040 0.26608 0.27328 0.27818 0.28588 0.28904 0.29411 0.29609 0.30256 0.30483 0.30595 0.31118 0.32681 0.33339 0.33600 0.34248 0.34278 0.35173 0.35897 0.36482 0.36711 0.37850 0.39259 0.39618 0.39710 0.40810 0.41268 0.42122 0.42412 0.43482 0.43949 0.44620 0.45999 0.46389 0.47179 0.48088 0.48696 0.49525 0.50497 0.50739 0.52363 0.52896 0.53972 0.55561 0.56116 0.56904 0.57080 0.57452 0.58267 0.60487 0.60894 0.62321 0.64923 0.65343 0.66247 0.66662 0.67339 0.67802 0.69437 0.70729 0.72287 0.73204 0.74824 0.75127 0.77522 0.78226 0.78946 0.80641 0.81768 0.82794 0.83172 0.84362 0.84634 0.86819 0.87667 0.88842 0.90563 0.91020 0.92811 0.93358 0.94628 0.94824 0.96055 0.98522 1.00902 1.01301 1.02356 1.03762 1.05134 1.05888 1.07287 1.07636 1.10019 1.10331 1.11873 1.12929 1.13895 1.14530 1.16634 1.17164 1.17699 1.19677 1.25577 1.26540 1.32968 1.34895 1.38485 1.41563 1.43598 1.46484 1.48578 1.50933 1.56816 1.60744 1.75363 5.13380 5.14738 5.23158 7.53198 22.35353 22.38577 22.43046 22.44616 22.48360 22.48614 22.53330 22.56198 22.58961 22.62765 22.64668 22.65217 22.71430 31.34494 31.44041 31.44773 31.47655 31.52569 31.53143 31.53868 31.57598 41.47562 41.56635 191.80438 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 S O O N N N N N N N N 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 0.379371 -0.213490 -0.186743 -0.169241 -0.084170 -0.051946 -0.076967 -0.027034 -0.022144 -0.587406 0.060427 -0.381409 -0.347819 0.163642 -0.338997 0.110535 -0.239680 -0.295476 -0.690907 -0.162095 -0.038009 0.108056 -0.205098 -0.608253 0.242589 0.212056 0.230742 0.205883 0.200811 0.193089 0.268494 0.219296 0.214286 0.217986 0.264135 0.286395 0.251684 0.226371 0.330633 0.340401 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 O O N N N N N N N N C C C C C C C C C C C C C 0.379371 -0.213490 -0.186743 -0.169241 -0.084170 -0.051946 -0.076967 -0.027034 -0.022144 0.083628 0.060427 0.073236 0.088806 0.163642 0.054903 0.110535 0.028814 -0.295476 -0.039340 -0.162095 -0.038009 0.108056 0.059037 0.156198 0.00000 -1.97065083e+00 3.29337369e-01 -3.03233743e+00 2.54699214e+02 -2.44704770e+01 2.44286760e+02 -7.78414359e+00 2.12537254e+01 1.92912507e+02 -23.5690 -4.6091 -3.8712 -3.2660 -0.0007 -0.0005 0.0011 16.8293 22.3744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0337 16.8103 22.2379 36.6457 42.6054 54.6177 64.8335 95.2475 102.6061 109.2930 140.2761 148.0962 156.5974 167.9448 200.9773 205.1525 224.6340 232.6989 246.9368 252.4412 277.1612 299.9348 341.2633 360.3411 370.3771 396.4167 398.1671 432.5851 471.7350 481.9027 506.9951 516.8867 546.0813 549.6951 590.5745 623.1966 635.3319 642.6355 649.3982 697.8479 714.5708 724.0751 733.7608 734.1390 760.0818 784.6706 787.4689 796.1061 796.7052 820.4668 868.5328 902.7471 925.6195 954.2381 963.8102 1014.6178 1038.7183 1047.6818 1073.2189 1076.7137 1098.0262 1113.9388 1121.0933 1123.3572 1179.1894 1194.3584 1199.6357 1231.2454 1258.1019 1271.6517 1284.4061 1290.0154 1290.4655 1308.6302 1317.9381 1324.5615 1340.9162 1349.0851 1352.1981 1361.9140 1362.2080 1383.7872 1393.4071 1409.7739 1437.5397 1450.8374 1462.6070 1464.3560 1467.8778 1468.3887 1477.1692 1477.9200 1487.5402 1493.2373 1505.9426 1514.2773 1586.9521 1610.4319 2965.4929 2978.6365 2985.3997 3005.0117 3007.0097 3010.7454 3044.8148 3073.2915 3078.1764 3079.3834 3105.4896 3123.2426 3228.9878 3239.5659 3563.2336 3721.0603 2.5479 7.0035 6.5547 6.2194 2.1844 6.7106 7.6384 2.2861 3.0546 6.3412 1.2838 4.7871 4.4760 7.1447 2.9923 3.3038 4.2467 1.3391 5.0514 5.9665 5.1130 5.2852 4.9832 4.9400 4.7222 9.1941 7.5593 3.6353 1.2254 7.0791 7.0407 1.0692 7.8957 5.4600 7.6720 6.5603 5.0150 4.9013 5.0818 7.4896 10.6797 5.1477 2.2780 1.8687 11.0615 4.9294 1.3191 2.4034 2.4631 1.6307 9.0043 1.7414 1.2620 4.8923 7.1373 3.9306 2.4066 1.9593 2.5053 2.2297 4.2097 2.3552 3.6255 1.3493 3.1544 2.1057 1.7962 2.3200 1.5291 1.2945 3.1673 5.2578 1.1736 5.2665 4.3174 2.0786 1.6645 5.9096 2.3774 12.7334 1.6625 7.6624 1.2145 1.7212 2.5616 4.1518 1.2481 1.3233 1.8317 1.0845 1.0850 1.0429 1.0892 1.1255 3.0985 6.5892 9.2817 1.5852 1.0590 1.0364 1.0607 1.0335 1.0646 1.0939 1.1019 1.1028 1.1005 1.1028 1.1016 1.1023 1.0982 1.0991 1.0443 1.1059 0.0007 0.0012 0.0019 0.0049 0.0023 0.0118 0.0189 0.0122 0.0189 0.0446 0.0149 0.0619 0.0647 0.1187 0.0712 0.0819 0.1263 0.0427 0.1815 0.2240 0.2314 0.2801 0.3419 0.3779 0.3817 0.8513 0.7061 0.4008 0.1607 0.9686 1.0663 0.1683 1.3873 0.9721 1.5766 1.5012 1.1927 1.1926 1.2627 2.1490 3.2129 1.5901 0.7226 0.5934 3.7652 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