Gaussian 09 GINC-KIMIK2024 CBGUSER 000264726 EM64L-G09RevD.01 6-Mar-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 262.2262999999998 0 1 AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21521.inp" -scrdir="/scratch/" chk=000264726.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 000264726 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 32 16 14 14 14 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 17 18 18 18 19 19 19 16 18 11 12 8 9 10 10 13 14 14 15 13 17 16 17 11 20 21 12 22 23 24 25 26 27 28 29 15 30 16 31 19 32 33 34 35 36 1.7384 1.827 1.4428 1.44 1.4993 1.4989 1.495 1.4812 1.3974 1.4308 1.3396 1.4034 1.373 1.3543 1.3508 1.383 1.5364 1.1118 1.1125 1.539 1.1108 1.1119 1.1191 1.1211 1.1044 1.1045 1.1046 1.1044 1.4501 1.0839 1.4126 1.1022 1.5122 1.1074 1.1074 1.0994 1.0993 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 8 8 9 10 10 13 14 13 16 3 3 3 11 11 20 3 3 3 12 12 22 3 3 3 4 4 24 2 2 2 8 8 26 2 2 2 9 9 28 4 4 6 4 4 5 5 5 13 1 1 7 6 6 7 1 1 1 19 19 32 18 18 18 34 34 35 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 12 9 10 10 13 14 14 15 17 17 11 20 21 20 21 21 12 22 23 22 23 23 4 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 15 15 5 30 30 13 16 16 7 15 15 7 31 31 19 32 33 32 33 33 34 35 36 35 36 36 104.069 112.3092 110.6584 111.7228 111.3613 126.2113 127.2242 106.2724 106.0079 113.6784 118.966 108.4904 112.7781 108.4861 109.9343 109.9328 107.1883 108.1624 108.8626 112.8146 109.7163 109.6131 107.6453 107.6818 109.762 114.5955 108.1652 108.2667 108.1907 110.4423 102.4257 109.1048 112.1879 111.8659 110.3901 110.4648 109.1928 102.5421 111.7185 112.083 110.4441 130.0408 105.69 124.2579 112.2919 121.2058 126.502 109.6934 134.1964 116.1102 120.0405 119.6532 120.3064 126.6806 117.3977 115.9217 105.6202 110.0532 110.0472 112.3779 112.3737 106.4091 112.5333 112.5377 110.5791 107.3915 106.723 106.7271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 12 12 12 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 6 6 5 5 13 13 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 7 15 19 32 33 8 26 27 9 28 29 11 20 21 11 20 21 12 22 23 12 22 23 4 24 25 4 24 25 3 24 25 3 24 25 6 15 6 15 5 30 5 30 4 30 13 16 4 15 7 31 1 15 6 31 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 5 16 5 16 1 7 1 7 34 35 36 34 35 36 34 35 36 0.2122 -179.8043 179.9481 -58.5261 58.4308 -59.0636 -178.7215 64.2856 59.3921 -63.8464 179.0029 -58.4826 63.5454 -177.878 176.8193 -61.1527 57.4239 58.5925 177.7546 -62.8237 -176.504 -57.342 62.0797 -80.8975 161.5716 39.6154 154.7972 37.2663 -84.6899 122.5611 -118.8781 -1.8588 -50.3651 68.1958 -174.7849 5.0577 -176.1487 179.1946 -2.0119 176.1742 -3.6721 2.1154 -177.7309 -1.2261 178.6104 -0.1068 179.884 178.4802 -0.1145 -0.06 179.9167 -179.9098 0.1069 0.0651 -179.9119 57.3658 170.9452 -64.3665 -66.382 47.1974 171.8857 175.8496 -70.5711 54.1172 -57.9031 63.8564 -171.5776 -176.5237 -54.7643 69.8017 65.472 -172.7685 -48.2025 1.3792 -178.6135 -179.7383 0.269 -0.2291 179.7543 179.7613 -0.2553 -60.7507 60.752 -179.9953 179.2394 -59.2579 59.9948 59.2495 -179.2478 -59.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 9758 LenP2D= 30814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.75D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00453 0.00571 0.00580 0.00606 0.00746 0.00920 0.01173 0.01186 0.01672 0.01678 0.01727 0.01864 0.01872 0.02032 0.02123 0.02136 0.02753 0.03128 0.04278 0.04786 0.04985 0.05038 0.05098 0.05202 0.05454 0.05560 0.05669 0.05780 0.05837 0.06211 0.06299 0.06412 0.08440 0.08639 0.08821 0.09039 0.09658 0.10803 0.10916 0.11610 0.11884 0.13166 0.13230 0.13539 0.14339 0.15462 0.15637 0.16000 0.16003 0.16006 0.16140 0.18415 0.19575 0.21143 0.21822 0.22429 0.23098 0.23406 0.24737 0.24948 0.24990 0.24999 0.25048 0.26541 0.27507 0.28659 0.30065 0.31052 0.31420 0.31671 0.31705 0.31954 0.32344 0.32399 0.32445 0.32530 0.32873 0.32931 0.33029 0.33183 0.33186 0.33196 0.33458 0.33564 0.33717 0.33751 0.33755 0.34403 0.34891 0.35563 0.38299 0.38454 0.39567 0.42176 0.42700 0.45233 0.46997 0.49157 0.52261 0.53828 0.54926 RFO step: Lambda=-1.96494819D-07. 1 2 3 0.00187770 0.00000165 0.00000000 0.00000085 0.00000037 0.00000037 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 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 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 3.41294 3.59674 2.78372 2.77987 2.81275 2.80883 2.77862 2.78558 2.64156 2.65355 2.54326 2.66096 2.57206 2.57857 2.58208 2.59174 2.90328 2.11119 2.08882 2.90775 2.09197 2.11177 2.08981 2.10610 2.08241 2.09970 2.10026 2.08302 2.70606 2.05425 2.68413 2.06663 2.89911 2.07995 2.08016 2.08719 2.08713 2.08918 1.75055 1.91482 1.94008 1.97536 1.97403 2.20232 2.22580 1.85505 1.81825 1.95463 2.07747 1.91243 1.93845 1.90395 1.91058 1.91190 1.88624 1.90761 1.90550 1.95075 1.91114 1.90043 1.88807 1.93187 1.88828 1.99524 1.91253 1.84231 1.89228 1.93935 1.84164 1.91581 1.93840 1.91353 1.91398 1.94020 1.91677 1.84258 1.91091 1.93766 1.91477 2.23553 1.84026 2.20739 1.98076 2.11931 2.18287 1.93045 2.33086 2.02186 2.09800 2.10434 2.08085 2.22417 2.03454 2.02447 1.89094 1.87003 1.87130 1.96811 1.96754 1.89103 1.94955 1.94835 1.90898 1.88957 1.88229 1.88276 -0.00389 3.13778 -3.11420 -0.98610 1.04083 -1.02024 -3.12281 1.09929 1.02502 -1.09241 3.12775 -0.99574 1.11724 -3.08869 3.04352 -1.12669 0.95057 0.99706 3.08713 -1.10793 -3.04149 -0.95142 1.13671 -1.25304 2.93443 0.82440 2.80385 0.70813 -1.40189 2.19657 -2.00547 0.02889 -0.93951 1.14164 -3.10719 -0.00216 -3.14005 3.13488 -0.00301 3.13961 0.02051 0.00265 -3.11644 -0.00103 3.11711 -0.00098 -3.13662 -3.13606 0.00110 -0.00395 3.13983 3.14070 -0.00096 0.00406 -3.13972 1.00414 3.04851 -1.11672 -1.12561 0.91876 3.03672 3.09222 -1.14659 0.97136 -1.01218 1.10869 -3.05778 -3.09877 -0.97790 1.13881 1.12326 -3.03905 -0.92234 0.00256 3.13936 -3.13541 0.00139 -0.00769 3.13397 3.14010 -0.00143 -1.05856 1.05989 -3.14101 -3.12537 -1.00693 1.07536 1.00950 3.12794 -1.07295 -0.00003 0.00005 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 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0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00009 0.00013 0.00003 0.00009 0.00004 0.00003 0.00005 0.00004 0.00003 -0.00008 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00012 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00009 0.00003 -0.00007 0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00001 0.00008 -0.00003 0.00003 0.00011 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00010 -0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00007 0.00009 -0.00007 -0.00007 -0.00008 0.00000 0.00023 -0.00004 0.00012 -0.00021 -0.00010 -0.00004 -0.00002 -0.00002 0.00002 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00007 -0.00002 -0.00005 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00002 -0.00008 -0.00001 0.00009 -0.00004 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-0.00018 -0.00011 0.00025 0.00016 0.00021 0.00026 0.00016 0.00021 0.00024 0.00015 0.00020 0.00166 0.00076 0.00072 -0.00019 -0.00003 -0.00125 0.00114 -0.00007 0.00020 0.00016 0.00019 0.00033 0.00029 0.00032 0.00010 0.00006 0.00009 3.41258 3.59706 2.78374 2.77989 2.81270 2.80883 2.77848 2.78574 2.64143 2.65351 2.54325 2.66080 2.57201 2.57852 2.58212 2.59169 2.90326 2.11122 2.08881 2.90773 2.09195 2.11177 2.08974 2.10605 2.08240 2.09968 2.10023 2.08304 2.70610 2.05424 2.68429 2.06662 2.89900 2.07992 2.08014 2.08725 2.08718 2.08923 1.75077 1.91496 1.94032 1.97532 1.97435 2.20225 2.22589 1.85504 1.81829 1.95460 2.07760 1.91246 1.93844 1.90388 1.91055 1.91200 1.88621 1.90762 1.90547 1.95078 1.91119 1.90035 1.88809 1.93183 1.88829 1.99522 1.91256 1.84224 1.89236 1.93927 1.84166 1.91581 1.93843 1.91351 1.91404 1.94017 1.91672 1.84262 1.91090 1.93769 1.91481 2.23546 1.84029 2.20742 1.98074 2.11926 2.18294 1.93040 2.33087 2.02189 2.09818 2.10433 2.08067 2.22418 2.03452 2.02448 1.89089 1.86985 1.87116 1.96832 1.96773 1.89097 1.94961 1.94836 1.90924 1.88950 1.88212 1.88264 -0.00350 3.13694 -3.11356 -0.98534 1.04136 -1.02029 -3.12286 1.09916 1.02506 -1.09231 3.12782 -0.99553 1.11743 -3.08858 3.04313 -1.12710 0.95007 0.99679 3.08691 -1.10812 -3.04134 -0.95122 1.13693 -1.25272 2.93472 0.82458 2.80360 0.70786 -1.40228 2.19864 -2.00338 0.03106 -0.93787 1.14330 -3.10545 -0.00267 -3.14152 3.13473 -0.00413 3.14020 0.02143 0.00288 -3.11589 -0.00025 3.11755 -0.00248 -3.13700 -3.13720 0.00112 -0.00351 3.13927 3.13997 -0.00048 0.00333 -3.13943 1.00397 3.04833 -1.11683 -1.12577 0.91860 3.03662 3.09205 -1.14678 0.97125 -1.01192 1.10885 -3.05757 -3.09851 -0.97774 1.13902 1.12350 -3.03891 -0.92214 0.00422 3.14011 -3.13469 0.00120 -0.00772 3.13273 3.14123 -0.00150 -1.05836 1.06005 -3.14082 -3.12505 -1.00663 1.07568 1.00959 3.12801 -1.07286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.008888 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.544477e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 17 18 18 18 19 19 19 16 18 11 12 8 9 10 10 13 14 14 15 13 17 16 17 11 20 21 12 22 23 24 25 26 27 28 29 15 30 16 31 19 32 33 34 35 36 1.8061 1.9033 1.4731 1.471 1.4884 1.4864 1.4704 1.4741 1.3979 1.4042 1.3458 1.4081 1.3611 1.3645 1.3664 1.3715 1.5363 1.1172 1.1054 1.5387 1.107 1.1175 1.1059 1.1145 1.102 1.1111 1.1114 1.1023 1.432 1.0871 1.4204 1.0936 1.5341 1.1007 1.1008 1.1045 1.1045 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 8 8 9 10 10 13 14 13 16 3 3 3 11 11 20 3 3 3 12 12 22 3 3 3 4 4 24 2 2 2 8 8 26 2 2 2 9 9 28 4 4 6 4 4 5 5 5 13 1 1 7 6 6 7 1 1 1 19 19 32 18 18 18 34 34 35 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 12 9 10 10 13 14 14 15 17 17 11 20 21 20 21 21 12 22 23 22 23 23 4 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 15 15 5 30 30 13 16 16 7 15 15 7 31 31 19 32 33 32 33 33 34 35 36 35 36 36 100.2993 109.7113 111.1585 113.1798 113.1038 126.1838 127.5291 106.2865 104.1781 111.9918 119.0302 109.574 111.0652 109.0882 109.4679 109.5436 108.0735 109.298 109.1773 111.7698 109.5004 108.8866 108.1782 110.688 108.1902 114.3189 109.5797 105.5567 108.4195 111.1164 105.5184 109.7677 111.0624 109.6372 109.6631 111.1652 109.8231 105.5721 109.4868 111.0199 109.7083 128.0862 105.4394 126.474 113.4892 121.4276 125.0693 110.6066 133.5485 115.8441 120.2067 120.5696 119.2236 127.4357 116.5705 115.9937 108.3426 107.1447 107.2178 112.7646 112.7319 108.3483 111.7007 111.632 109.3763 108.2641 107.8471 107.8743 -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 = -0.0001|-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 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 18 18 16 16 16 12 12 12 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 6 6 5 5 13 13 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 7 15 19 32 33 8 26 27 9 28 29 11 20 21 11 20 21 12 22 23 12 22 23 4 24 25 4 24 25 3 24 25 3 24 25 6 15 6 15 5 30 5 30 4 30 13 16 4 15 7 31 1 15 6 31 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 5 16 5 16 1 7 1 7 34 35 36 34 35 36 34 35 -0.2227 179.7813 -178.4304 -56.4996 59.6353 -58.4552 -178.9238 62.9849 58.7296 -62.5906 179.2067 -57.0516 64.0133 -176.9686 174.3809 -64.5543 54.4638 57.1274 176.8795 -63.4795 -174.2644 -54.5122 65.1288 -71.7939 168.1303 47.2348 160.6489 40.5731 -80.3224 125.8541 -114.9048 1.6552 -53.8299 65.4111 -178.0288 -0.1235 -179.9114 179.6155 -0.1724 179.8863 1.1752 0.1519 -178.5591 -0.0588 178.5974 -0.0564 -179.7152 -179.683 0.0628 -0.2266 179.8991 179.9489 -0.055 0.2324 -179.8926 57.5331 174.6669 -63.9833 -64.4925 52.6413 173.9911 177.1712 -65.695 55.6548 -57.9934 63.5235 -175.198 -177.5464 -56.0295 65.2491 64.3581 -174.125 -52.8464 0.1467 179.872 -179.6457 0.0796 -0.4406 179.5634 179.9142 -0.0819 -60.6509 60.727 -179.9666 -179.0707 -57.6927 61.6137 57.8399 179.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2262999999998 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AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.584854 0.000000 7.267843 2.892915 0.000000 5.053062 5.199811 2.422043 0.000000 3.351953 6.754385 4.299820 2.299898 0.000000 4.672036 6.632687 4.214642 2.480670 3.648219 0.000000 2.758980 8.575959 6.220089 4.089560 3.774469 2.453175 0.000000 7.270246 2.482138 1.488445 3.039050 4.692517 4.220181 6.096743 0.000000 8.704729 2.483173 1.486370 3.735757 5.659143 5.402815 7.571035 2.453951 0.000000 6.499761 4.296802 1.470380 1.474063 3.719321 3.109941 5.228086 2.469901 2.467086 0.000000 8.306587 1.473080 2.471454 4.349549 5.663159 5.709987 7.416693 1.536350 2.878212 3.805695 0.000000 9.562623 1.471046 2.467516 4.850946 6.469129 6.616029 8.646892 2.873897 1.538716 3.802788 2.407425 0.000000 4.106996 6.202821 3.595650 1.397854 2.335108 1.361075 2.713421 3.811373 4.929253 2.561218 5.207522 6.057420 0.000000 4.638371 5.637841 3.072527 1.404200 1.345837 3.574278 4.506499 3.727978 4.360536 2.581944 4.708329 5.210991 2.242032 0.000000 2.808669 7.055756 4.534559 2.251747 1.408119 2.494065 2.404064 4.721324 5.940526 3.691095 5.922683 6.914186 1.431987 2.173116 0.000000 1.806051 8.244999 5.825653 3.573068 2.599276 2.866170 1.366380 5.831194 7.238940 4.935843 7.041299 8.222460 2.416894 3.581568 1.420380 0.000000 4.032947 7.829630 5.506000 3.615498 4.108142 1.364518 1.371492 5.371642 6.745098 4.446548 6.797101 7.907685 2.259511 4.439181 2.725682 2.359398 0.000000 1.903314 10.903108 8.637363 6.420980 5.096017 5.332332 2.917025 8.490259 10.068576 7.773683 9.604341 10.997908 5.226914 6.290134 4.220469 2.848437 4.266192 0.000000 2.795356 12.154077 9.946282 7.741727 6.146145 6.840400 4.445951 9.797251 11.394268 9.144010 10.815730 12.253348 6.633220 7.429559 5.496145 4.217824 5.799501 1.534144 0.000000 7.745928 2.775210 2.158463 3.558844 5.429420 4.142014 6.198870 1.117192 2.762216 2.792454 2.180038 3.319210 4.097392 4.521180 5.204525 6.177530 5.280796 8.774138 10.152273 0.000000 6.299512 3.430868 2.124467 2.675529 3.963605 3.680309 5.245947 1.105357 3.405806 2.678701 2.172182 3.858283 3.181782 3.246975 3.908410 4.929009 4.675970 7.500438 8.775263 1.798931 0.000000 8.901285 3.432469 2.125048 3.914010 5.743497 5.761838 7.893163 3.408463 1.107023 2.677838 3.865020 2.174943 5.196073 4.402900 6.141508 7.486969 7.113058 10.334723 11.636387 3.775457 4.231914 0.000000 9.194282 2.767137 2.165681 4.217085 6.343160 5.420878 7.746859 2.767960 1.117500 2.804465 3.319184 2.174777 5.224800 5.097074 6.406269 7.607835 6.762518 10.408016 11.801036 2.606967 3.780591 1.801719 0.000000 7.013824 4.806892 2.097668 2.118586 4.131923 3.803890 5.860747 3.399520 2.558392 1.105880 4.567505 3.991942 3.236842 2.941154 4.253588 5.518958 5.110178 8.337981 9.681040 3.713985 3.726491 2.294597 2.926427 0.000000 6.705206 4.636101 2.180331 2.072720 4.351724 2.614168 4.989445 2.709780 2.957516 1.114501 4.179506 4.341576 2.598993 3.419203 3.963360 4.996798 3.973264 7.744993 9.194014 2.579013 2.918200 3.310415 2.869189 1.801098 0.000000 8.628063 2.062254 3.436001 5.085888 6.291570 6.094257 7.671736 2.188964 3.858998 4.643052 1.101961 3.333391 5.735790 5.487405 6.421229 7.395318 7.058381 9.794626 10.984751 2.482767 2.561377 4.897094 4.104631 5.501151 4.844083 0.000000 8.049893 2.124066 2.752258 4.382883 5.302689 6.055894 7.536188 2.177682 3.293420 4.087258 1.111112 2.682314 5.324774 4.397732 5.800709 6.967796 7.096118 9.486906 10.600310 3.099197 2.479199 4.083661 4.007571 4.772204 4.691358 1.809111 0.000000 9.367229 2.123224 2.741986 4.886841 6.171117 6.932771 8.774386 3.282370 2.178039 4.077674 2.679436 1.111411 6.173236 4.938969 6.829010 8.183522 8.187518 10.925552 12.095350 4.001640 4.068789 2.481683 3.094850 4.201595 4.834192 3.665788 2.472439 0.000000 10.620346 2.061455 3.433019 5.810518 7.502469 7.500367 9.625309 3.857969 2.190761 4.641260 3.334676 1.102284 7.019812 6.215326 7.936492 9.247050 8.818172 12.041635 13.316583 4.110065 4.893237 2.560334 2.476565 4.676237 5.084990 4.112741 3.667196 1.810123 0.000000 5.510501 5.332175 2.994818 2.178377 2.161982 4.566345 5.589452 3.849412 4.074070 2.879181 4.552891 4.736494 3.276136 1.087060 3.231835 4.619004 5.506170 7.248150 8.301779 4.777073 3.577014 3.985071 4.979631 3.023385 3.905972 5.444445 4.073244 4.275872 5.705094 0.000000 4.854232 8.402401 6.226027 4.543380 5.200999 2.095919 2.095638 5.999259 7.365363 5.169015 7.430763 8.552413 3.256353 5.479803 3.818729 3.325937 1.093616 4.711182 6.223179 5.722036 5.377682 7.774264 7.232725 5.818340 4.505997 7.602955 7.846882 8.938162 9.406551 6.530791 0.000000 2.463566 10.572137 8.481057 6.414648 5.325967 5.103495 2.721315 8.155950 9.920990 7.696337 9.243511 10.803962 5.161251 6.428857 4.323250 2.950698 3.963763 1.100663 2.207222 8.355448 7.141664 10.298585 10.193728 8.377578 7.572462 9.322056 9.202103 10.802622 11.847633 7.420453 4.286502 0.000000 2.464677 11.161138 8.747628 6.448686 5.348274 5.147432 2.766550 8.708913 10.122248 7.733925 9.937388 11.173337 5.197993 6.456425 4.351960 2.981129 4.012024 1.100772 2.206904 8.915504 7.790526 10.326155 10.392632 8.210875 7.621215 10.185386 9.893979 11.160556 12.179623 7.451424 4.337594 1.784922 0.000000 2.993136 12.569846 10.239975 7.960600 6.228441 7.255175 4.943841 10.239149 11.660201 9.386475 11.270488 12.550284 6.936100 7.535594 5.726547 4.553691 6.297129 2.196948 1.104492 10.655485 9.252005 11.802775 12.118678 9.814410 9.512857 11.531040 10.996699 12.332790 13.603326 8.348212 6.790323 3.126574 2.565477 0.000000 2.992819 12.048756 10.012906 7.933278 6.210061 7.223559 4.917942 9.771999 11.485763 9.355639 10.662311 12.222130 6.908549 7.512630 5.705018 4.533764 6.265676 2.196063 1.104460 10.190106 8.711301 11.779026 11.948188 9.954967 9.473653 10.774104 10.377396 12.009600 13.306506 8.321405 6.756653 2.563966 3.125763 1.790069 0.000000 3.790694 12.966077 10.781678 8.582432 7.130857 7.433893 4.984504 10.574656 12.223249 9.941539 11.625334 13.114478 7.393870 8.380929 6.364978 5.012998 6.274541 2.168234 1.105544 10.846274 9.553353 12.494874 12.563079 10.497373 9.896805 11.739778 11.473097 13.012722 14.169596 9.292425 6.524669 2.554497 2.553200 1.786222 1.786505 0.000000 0.9903832 0.1304411 0.1269989 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= 217 218 218 218 218 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 58419 LenC2= 9725 LenP2D= 30658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.73D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1213.08479789316 -1213.09872403673 -0.013926143571 -1213.28321490942 -0.184490872687 -1213.28964003146 -0.006425122046 -1213.32999863270 -0.040358601241 -1213.33390520108 -0.003906568374 -1213.33417043266 -0.000265231585 -1213.33421265382 -0.000042221154 -1213.33421669595 -0.000004042131 -1213.33423612643 -0.000019430488 -1213.33423598413 0.000000142304 -1213.33423634342 -0.000000359287 -1213.33423650111 -0.000000157695 -1213.33423650837 -0.000000007255 -1213.33423650933 -0.000000000960 -1213.33423650947 -0.000000000139 -1213.33423650945 0.000000000014 -1213.33423651 17 1.208742040533e+03 -5.900854939051e+03 1.950936050852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09103153e-01 4.98350561e-01 2.29322412e-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 16 8 7 7 7 7 7 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 0.001491046 -0.028795349 0.017860772 -0.014984659 0.001739296 -0.012358824 -0.002724378 0.018772689 0.001611929 0.003659661 -0.002309606 -0.004425510 0.003882746 -0.007372166 0.002436245 -0.014076493 -0.001237780 0.005895146 -0.003666823 0.018878949 -0.010447492 0.009468926 -0.009359424 0.001947178 0.001820831 -0.007050967 0.006840337 -0.000612063 -0.009515873 0.005971545 0.002160472 0.001903617 -0.010213990 -0.008308764 0.006658249 0.003935200 0.017660085 -0.002993954 -0.000002905 0.001423515 0.019424746 -0.008882656 -0.024511047 0.011063612 0.000653152 -0.011925598 0.005672691 -0.000377403 0.009249121 -0.005693959 -0.000200502 0.008283980 0.018160622 -0.014055811 0.014923600 -0.006298644 -0.000654093 -0.002469917 0.002663487 0.001391271 -0.003648119 0.000423134 0.001324894 0.000704235 -0.000572934 -0.002233432 -0.000466255 0.001254400 -0.002784157 -0.001357352 -0.003574534 -0.008099449 0.002123767 -0.005957873 0.002232054 0.007656312 -0.001500976 0.000163917 0.005643152 -0.002368969 0.001008353 0.002370241 -0.001177611 0.005856565 0.001878006 0.000273453 0.007398188 -0.000827447 -0.001406097 0.000675969 -0.001865495 -0.004438251 0.003346844 -0.000801753 -0.001578737 0.003380081 -0.001689195 -0.003400576 0.000518362 -0.000663972 0.000511178 0.004031602 -0.002390215 -0.003011551 -0.001527221 0.002589850 0.002215708 -0.002216162 0.028795349 0.007764207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.34540396354 -1213.34543098499 -0.000027021443 -1213.34543068955 0.000000295434 -1213.34543122715 -0.000000537600 -1213.34543125301 -0.000000025857 -1213.34543126251 -0.000000009498 -1213.34543126317 -0.000000000666 -1213.34543126324 -0.000000000071 -1213.34543126327 -0.000000000027 -1213.34543126 9 1.208525281460e+03 -5.883304416696e+03 1.942238668937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095405 -18.768105 -14.075304 -14.018511 -14.017431 -14.010141 -14.009938 -9.986239 -9.985813 -9.983944 -9.976872 -9.971130 -9.950957 -9.949503 -9.948612 -9.941161 -9.934963 -9.926520 -9.896256 -7.696594 -5.719614 -5.714103 -5.706796 -0.967008 -0.942415 -0.908082 -0.872743 -0.840843 -0.812553 -0.740584 -0.712894 -0.712229 -0.688563 -0.658471 -0.613530 -0.605281 -0.601833 -0.597965 -0.551923 -0.526723 -0.516954 -0.505505 -0.483982 -0.472345 -0.456571 -0.434565 -0.432543 -0.424628 -0.418869 -0.416948 -0.408754 -0.407602 -0.392550 -0.386550 -0.378562 -0.372454 -0.360238 -0.349568 -0.346567 -0.330545 -0.328853 -0.323470 -0.321478 -0.308923 -0.285167 -0.268718 -0.267304 -0.249651 -0.246238 -0.235978 -0.215030 -0.208859 -0.200349 -0.192989 -0.080502 -0.051090 -0.021135 -0.000160 0.033668 0.042375 0.064507 0.075594 0.082582 0.086483 0.091123 0.096546 0.106357 0.109038 0.113263 0.115631 0.126852 0.133328 0.135639 0.137906 0.143961 0.150053 0.157267 0.166157 0.166329 0.170695 0.172067 0.176484 0.186817 0.188283 0.191635 0.194193 0.195983 0.198432 0.211890 0.223585 0.230468 0.241542 0.249874 0.253498 0.257887 0.260506 0.269375 0.274310 0.279103 0.290869 0.292984 0.293480 0.297760 0.303544 0.308025 0.318165 0.322761 0.329456 0.331280 0.339828 0.351665 0.355614 0.362303 0.367818 0.375253 0.385307 0.397106 0.402809 0.409418 0.424894 0.427780 0.444894 0.450756 0.466175 0.476919 0.482482 0.489199 0.504431 0.528712 0.544024 0.563165 0.566205 0.569223 0.592703 0.602007 0.611496 0.620700 0.648922 0.667238 0.670609 0.687233 0.698521 0.702323 0.728908 0.757148 0.763732 0.808024 0.817584 0.828453 0.841120 0.852206 0.871213 0.882215 0.892988 0.894663 0.902349 0.914686 0.926504 0.942438 0.965314 0.988604 0.994114 1.014435 1.039738 1.050268 1.067539 1.073147 1.078521 1.097697 1.103033 1.107283 1.116646 1.125869 1.139984 1.159825 1.174475 1.182626 1.200480 1.219396 1.239343 1.251951 1.272024 1.399017 1.430284 1.453298 1.464955 1.485413 1.539314 1.698767 5.123988 5.148885 5.279758 7.457936 22.351740 22.442091 22.456639 22.488480 22.523238 22.532358 22.542087 22.583646 22.599040 22.626882 22.639389 22.714021 31.471124 31.504639 31.511251 31.525709 31.549845 41.513938 191.715748 121.095981 29.118297 22.044213 22.048955 22.046107 22.047013 22.045755 15.952827 15.958567 15.955000 15.955079 15.956113 15.958473 15.951457 15.958445 15.957688 15.957300 15.957813 15.957248 18.392532 17.452489 17.461373 17.471798 1.783764 2.374704 1.849879 1.853259 2.035905 2.121778 1.866291 1.659349 1.558020 1.687017 1.809474 1.745441 1.711784 1.539335 1.776811 1.484170 1.722838 1.476851 1.480946 1.599019 1.220188 1.510358 1.211134 1.318090 1.210160 1.479446 1.254215 1.093120 1.303966 1.371757 1.377932 1.549307 1.307743 1.259049 1.333056 1.254142 1.568183 1.201775 1.280683 1.390052 1.273293 1.775730 1.974727 2.054664 1.652130 1.543290 1.928765 2.185339 1.966902 1.811415 1.764874 1.766660 1.884903 1.894511 1.911814 2.481142 2.000612 1.311230 1.460416 1.727762 1.782306 1.420286 1.585154 1.510533 1.282258 1.110081 1.359837 1.579092 1.534487 1.668070 1.527604 1.289887 1.418536 1.567358 1.104377 1.430919 1.588823 1.229331 1.506606 0.997509 1.394356 1.337461 1.346684 1.193642 1.551931 1.690935 2.076069 1.418917 1.621327 1.516915 1.508026 1.809503 1.473449 1.383325 1.405968 1.663066 1.481774 1.583552 1.871258 1.571092 1.526662 1.910837 1.601934 1.809199 2.039394 1.908346 1.537997 1.552639 1.984581 1.908980 2.018412 2.212341 2.634091 2.157583 2.012044 2.172600 2.073342 2.192732 2.040158 2.501721 2.827154 2.261836 2.102945 2.273230 1.970942 3.217943 2.227719 2.676793 2.378401 2.581840 2.328159 2.373756 2.361609 2.366617 2.370287 2.208082 2.317973 2.368353 2.183718 2.253697 2.460973 2.346525 2.441294 2.693628 2.672311 2.696557 2.558132 2.634048 2.634993 2.851946 2.776145 2.951526 2.853699 2.850126 2.852462 2.818258 2.835433 3.071572 2.977243 2.699922 2.789670 2.796884 2.520129 2.635867 2.603284 2.714040 2.669649 2.739709 2.797907 2.803663 2.680589 2.740408 2.831573 2.804270 2.804185 2.773246 2.892949 2.916804 2.621526 4.015683 3.968622 4.014012 3.127413 4.043824 3.815507 5.172252 13.840231 13.878979 13.872929 29.780721 57.406904 57.401151 57.399472 57.398059 57.406789 57.397184 57.411138 57.396735 57.386217 57.380223 57.389464 57.393632 80.072694 80.073170 80.070620 80.070133 80.068814 105.847422 495.275005 1.208525281460D+03 PT1984.500S Tue Mar 6 00:50:32 2018 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 S O N N N N N 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 0.328937 -0.233202 -0.113698 -0.171944 -0.048173 -0.020319 -0.000392 -0.337676 -0.351200 -0.355738 -0.325955 -0.318389 0.123906 -0.186443 0.086486 -0.365388 -0.382600 -0.600899 -0.676683 0.212122 0.228255 0.212137 0.205357 0.232496 0.250883 0.220622 0.202591 0.197535 0.218157 0.280508 0.242744 0.275936 0.276243 0.233392 0.233191 0.227198 0.00000 -14.01014 -14.00994 -9.98624 -9.98581 -9.98394 -9.97687 -9.97113 -9.95096 -9.94950 -9.94861 -9.94116 -9.93496 -9.92652 -9.89626 -7.69659 -5.71961 -5.71410 -5.70680 -0.96701 -0.94242 -0.90808 -0.87274 -0.84084 -0.81255 -0.74058 -0.71289 -0.71223 -0.68856 -0.65847 -0.61353 -0.60528 -0.60183 -0.59797 -0.55192 -0.52672 -0.51695 -0.50551 -0.48398 -0.47235 -0.45657 -0.43456 -0.43254 -0.42463 -0.41887 -0.41695 -0.40875 -0.40760 -0.39255 -0.38655 -0.37856 -0.37245 -0.36024 -0.34957 -0.34657 -0.33055 -0.32885 -0.32347 -0.32148 -0.30892 -0.28517 -0.26872 -0.26730 -0.24965 -0.24624 -0.23598 -0.21503 -0.20886 -0.20035 -0.19299 -0.08050 -0.05109 -0.02114 -0.00016 0.03367 0.04237 0.06451 0.07559 0.08258 0.08648 0.09112 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5.14889 5.27976 7.45794 22.35174 22.44209 22.45664 22.48848 22.52324 22.53236 22.54209 22.58365 22.59904 22.62688 22.63939 22.71402 31.47112 31.50464 31.51125 31.52571 31.54985 41.51394 191.71575 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22729 0.97852 1.00700 1.08703 0.85833 1.78997 1.79958 1.80512 0.21192 0.21065 0.20991 0.59469 0.71486 0.78394 0.32078 0.61686 0.77526 1.13243 0.85934 0.95054 0.90195 1.06644 1.31311 1.02038 0.29775 0.45729 0.24511 1.15939 0.83090 0.83137 0.73887 0.90093 1.13511 0.97957 0.06330 0.34210 0.12284 1.15922 0.83095 0.83127 0.70595 0.98809 1.01930 1.07693 0.10023 0.15538 0.30536 1.15986 0.83021 0.89313 0.77660 0.94243 1.04245 0.90801 -0.00393 0.26522 0.23727 1.15976 0.83032 0.88809 0.73430 1.03143 1.00294 0.89508 0.10103 0.18876 0.19176 1.15971 0.83036 0.88055 0.75070 1.11444 0.90632 0.91745 0.23035 -0.01680 0.22662 1.17432 0.81420 0.73367 0.61409 0.93390 0.91904 0.78763 0.14225 0.15135 0.06510 1.17432 0.81422 0.73373 0.61225 0.79783 0.90412 0.93520 0.03968 0.14215 0.19251 1.17433 0.81422 0.73899 0.66113 0.76476 0.87919 0.97324 0.02657 0.12004 0.19967 1.17440 0.81415 0.74440 0.61684 0.72949 0.90189 0.95682 0.05048 0.13546 0.19715 1.17441 0.81415 0.74429 0.61425 0.94156 0.92144 0.72433 0.16584 0.14662 0.06534 1.17428 0.81406 0.76862 0.25625 0.85290 0.89575 0.84455 0.03590 0.09533 0.13059 1.17443 0.81415 0.78153 0.44397 0.91281 0.81724 0.83095 0.09516 0.14042 0.19128 1.17426 0.81393 0.75739 0.36453 0.91706 0.85422 0.85377 -0.16578 0.16063 0.16759 1.17442 0.81395 0.74835 0.69224 0.89897 0.84874 0.80869 0.10512 0.06475 0.19488 1.17446 0.81421 0.78231 0.47566 0.83757 0.89709 0.82329 0.20667 0.18075 0.19450 1.17436 0.81423 0.72597 0.74810 0.80618 0.90689 0.91515 0.09183 0.15447 0.23627 1.17422 0.81438 0.72190 0.69280 0.87423 0.90732 0.93130 0.14608 0.18652 0.21623 0.50931 0.28100 0.51260 0.25860 0.51325 0.27423 0.50990 0.28765 0.51431 0.25095 0.50757 0.24220 0.51511 0.26298 0.51176 0.29029 0.51176 0.29392 0.51530 0.26558 0.51012 0.20862 0.51524 0.23777 0.50872 0.21369 0.50904 0.21425 0.50872 0.26160 0.50864 0.26142 0.50801 0.26744 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 S O N N N N N 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 0.267220 -0.244355 -0.104393 -0.172684 -0.051262 -0.023465 0.000290 -0.335546 -0.346008 -0.352151 -0.321075 -0.312231 0.131781 -0.201938 0.102387 -0.350093 -0.386494 -0.573437 -0.664979 0.209692 0.228806 0.212515 0.202445 0.234745 0.250223 0.221910 0.197952 0.194321 0.219119 0.281254 0.246985 0.277598 0.276704 0.229676 0.229939 0.224548 0.00000 -5.13562573e-01 5.63386102e-01 2.23939013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3053 1.4320 0.5692 2.0195 -110.8478 -124.5169 -119.2126 -2.0373 -15.8307 4.3875 7.3446 -6.3244 -1.0202 -2.0373 -15.8307 4.3875 64.5609 37.4726 -7.3460 -43.3631 27.1079 45.0058 -40.3600 14.8759 -7.8880 6.9639 -9286.7049 -953.1935 -675.2886 -78.3882 -520.9599 202.2478 35.5316 -57.3941 50.6275 -1784.0486 -1781.2401 -263.6345 15.8030 -40.1446 70.8531 0 -1213.3454313 8.411E-9 3.507E-5 5.4605571,-4.7020614,-0.7584957,-1.5147025,-11.7697662,3.2619807 C01 [X(C12H17N5O1S1)] -0.5135626 0.5633861 0.223939 @ -0.000081975 0.000021994 -0.000014588 0.000015542 0.000001754 0.000013110 0.000022352 0.000083383 0.000009618 0.000067318 0.000016551 0.000016308 0.000020839 -0.000015111 -0.000102793 -0.000012515 -0.000002419 -0.000036763 -0.000054026 0.000022536 -0.000075973 0.000017079 -0.000049912 0.000009464 -0.000021966 -0.000034572 0.000024602 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-0.000005239 0.000004570 262.2262999999998 AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264726 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2262999999998 0 1 AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22105.inp" -scrdir="/scratch/" chk=000264726-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 000264726 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 32 16 14 14 14 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000064 0.083063 0.028791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.1950141803 232 536 232 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2262999999998 AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.584854 0.000000 7.267844 2.892915 0.000000 5.053063 5.199811 2.422043 0.000000 3.351954 6.754384 4.299820 2.299899 0.000000 4.672036 6.632687 4.214641 2.480670 3.648219 0.000000 2.758981 8.575958 6.220089 4.089560 3.774470 2.453175 0.000000 7.270246 2.482138 1.488445 3.039050 4.692518 4.220181 6.096743 0.000000 8.704729 2.483173 1.486370 3.735757 5.659143 5.402815 7.571034 2.453951 0.000000 6.499762 4.296802 1.470380 1.474063 3.719322 3.109941 5.228086 2.469902 2.467085 0.000000 8.306586 1.473079 2.471453 4.349548 5.663159 5.709986 7.416692 1.536349 2.878212 3.805695 0.000000 9.562624 1.471046 2.467516 4.850946 6.469129 6.616029 8.646892 2.873897 1.538716 3.802788 2.407425 0.000000 4.106995 6.202821 3.595651 1.397855 2.335108 1.361075 2.713421 3.811374 4.929253 2.561218 5.207521 6.057420 0.000000 4.638372 5.637840 3.072527 1.404201 1.345837 3.574278 4.506499 3.727978 4.360536 2.581944 4.708328 5.210991 2.242032 0.000000 2.808669 7.055756 4.534559 2.251748 1.408118 2.494065 2.404065 4.721325 5.940526 3.691096 5.922682 6.914186 1.431986 2.173116 0.000000 1.806051 8.244999 5.825653 3.573069 2.599276 2.866170 1.366380 5.831194 7.238940 4.935844 7.041299 8.222461 2.416893 3.581569 1.420380 0.000000 4.032947 7.829630 5.506000 3.615498 4.108143 1.364518 1.371492 5.371642 6.745097 4.446548 6.797100 7.907684 2.259511 4.439181 2.725683 2.359398 0.000000 1.903313 10.903107 8.637363 6.420980 5.096017 5.332332 2.917026 8.490259 10.068576 7.773683 9.604340 10.997908 5.226914 6.290134 4.220470 2.848437 4.266193 0.000000 2.795355 12.154077 9.946282 7.741728 6.146145 6.840400 4.445951 9.797251 11.394268 9.144010 10.815730 12.253348 6.633220 7.429560 5.496145 4.217824 5.799502 1.534144 0.000000 7.745929 2.775210 2.158462 3.558844 5.429420 4.142014 6.198870 1.117192 2.762215 2.792454 2.180038 3.319210 4.097392 4.521180 5.204525 6.177531 5.280796 8.774139 10.152274 0.000000 6.299512 3.430868 2.124468 2.675529 3.963605 3.680309 5.245946 1.105357 3.405806 2.678701 2.172181 3.858284 3.181782 3.246975 3.908409 4.929010 4.675970 7.500438 8.775263 1.798932 0.000000 8.901286 3.432469 2.125049 3.914010 5.743497 5.761838 7.893163 3.408464 1.107023 2.677838 3.865020 2.174944 5.196073 4.402901 6.141509 7.486969 7.113058 10.334724 11.636388 3.775457 4.231915 0.000000 9.194282 2.767137 2.165681 4.217084 6.343160 5.420877 7.746858 2.767961 1.117500 2.804465 3.319183 2.174777 5.224800 5.097074 6.406269 7.607835 6.762518 10.408016 11.801036 2.606966 3.780591 1.801719 0.000000 7.013825 4.806892 2.097668 2.118586 4.131923 3.803890 5.860747 3.399521 2.558392 1.105880 4.567505 3.991942 3.236843 2.941155 4.253588 5.518958 5.110178 8.337982 9.681040 3.713985 3.726492 2.294597 2.926427 0.000000 6.705207 4.636101 2.180332 2.072720 4.351725 2.614168 4.989445 2.709781 2.957516 1.114501 4.179506 4.341576 2.598994 3.419203 3.963361 4.996799 3.973264 7.744994 9.194014 2.579013 2.918201 3.310415 2.869188 1.801098 0.000000 8.628063 2.062253 3.436001 5.085888 6.291570 6.094257 7.671736 2.188964 3.858999 4.643052 1.101962 3.333391 5.735791 5.487404 6.421229 7.395318 7.058381 9.794626 10.984750 2.482767 2.561377 4.897095 4.104631 5.501151 4.844084 0.000000 8.049893 2.124066 2.752258 4.382883 5.302689 6.055894 7.536188 2.177682 3.293420 4.087258 1.111112 2.682314 5.324774 4.397732 5.800709 6.967796 7.096118 9.486906 10.600310 3.099197 2.479199 4.083662 4.007572 4.772204 4.691359 1.809111 0.000000 9.367230 2.123225 2.741986 4.886840 6.171117 6.932771 8.774386 3.282370 2.178040 4.077673 2.679436 1.111412 6.173236 4.938969 6.829010 8.183522 8.187518 10.925552 12.095350 4.001640 4.068789 2.481684 3.094850 4.201594 4.834191 3.665788 2.472440 0.000000 10.620347 2.061456 3.433019 5.810518 7.502470 7.500367 9.625309 3.857970 2.190762 4.641260 3.334677 1.102284 7.019812 6.215326 7.936492 9.247050 8.818172 12.041636 13.316583 4.110065 4.893237 2.560334 2.476565 4.676237 5.084990 4.112742 3.667196 1.810123 0.000000 5.510501 5.332176 2.994819 2.178377 2.161982 4.566345 5.589452 3.849413 4.074070 2.879182 4.552891 4.736495 3.276137 1.087060 3.231834 4.619004 5.506170 7.248150 8.301778 4.777074 3.577015 3.985072 4.979632 3.023386 3.905973 5.444445 4.073244 4.275872 5.705095 0.000000 4.854232 8.402401 6.226026 4.543380 5.200999 2.095919 2.095637 5.999258 7.365362 5.169014 7.430763 8.552412 3.256353 5.479803 3.818729 3.325936 1.093615 4.711182 6.223179 5.722036 5.377681 7.774264 7.232724 5.818340 4.505997 7.602954 7.846882 8.938162 9.406550 6.530791 0.000000 2.463565 10.572137 8.481057 6.414648 5.325967 5.103495 2.721314 8.155950 9.920990 7.696337 9.243511 10.803962 5.161250 6.428857 4.323250 2.950698 3.963763 1.100662 2.207222 8.355448 7.141664 10.298585 10.193728 8.377578 7.572463 9.322056 9.202103 10.802621 11.847633 7.420453 4.286502 0.000000 2.464677 11.161138 8.747629 6.448687 5.348275 5.147432 2.766550 8.708914 10.122248 7.733925 9.937388 11.173338 5.197993 6.456426 4.351960 2.981129 4.012025 1.100773 2.206904 8.915505 7.790526 10.326156 10.392632 8.210876 7.621216 10.185386 9.893980 11.160557 12.179624 7.451425 4.337595 1.784922 0.000000 2.993135 12.569846 10.239975 7.960601 6.228441 7.255176 4.943842 10.239149 11.660201 9.386475 11.270488 12.550285 6.936100 7.535595 5.726547 4.553690 6.297130 2.196948 1.104493 10.655486 9.252005 11.802775 12.118678 9.814411 9.512858 11.531039 10.996700 12.332790 13.603326 8.348212 6.790323 3.126574 2.565478 0.000000 2.992819 12.048756 10.012906 7.933279 6.210061 7.223559 4.917943 9.771999 11.485762 9.355639 10.662311 12.222130 6.908548 7.512631 5.705018 4.533764 6.265677 2.196062 1.104460 10.190106 8.711301 11.779026 11.948188 9.954968 9.473653 10.774104 10.377397 12.009600 13.306506 8.321405 6.756653 2.563966 3.125763 1.790069 0.000000 3.790693 12.966076 10.781678 8.582431 7.130856 7.433893 4.984504 10.574656 12.223248 9.941539 11.625333 13.114478 7.393870 8.380929 6.364978 5.012998 6.274542 2.168233 1.105544 10.846274 9.553352 12.494874 12.563079 10.497373 9.896805 11.739777 11.473097 13.012722 14.169595 9.292425 6.524669 2.554496 2.553200 1.786223 1.786504 0.000000 C12H17N5OS 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 0 262.2262999999998 AuxInfo=1/0/N:19,18,8,9,11,12,17,14,10,15,13,16,6,7,5,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:36SONNN2N2N2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s3s4;s2s8;s2s9;s4s6;s4s5;s5s13;s1s7s15;s6s7;s1;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9903831 0.1304411 0.1269989 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= 11628 NPrTT= 58419 LenC2= 9725 LenP2D= 30658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.73D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1213.10084613931 -1213.11072284486 -0.009876705548 -1213.30218159398 -0.191458749116 -1213.30271542672 -0.000533832746 -1213.34193701026 -0.039221583539 -1213.34508147988 -0.003144469620 -1213.34539303166 -0.000311551773 -1213.34542909440 -0.000036062748 -1213.34543242025 -0.000003325845 -1213.34542554269 0.000006877562 -1213.34542560130 -0.000000058609 -1213.34542565738 -0.000000056085 -1213.34542584374 -0.000000186358 -1213.34542585193 -0.000000008187 -1213.34542585234 -0.000000000416 -1213.34542585247 -0.000000000129 -1213.34542585246 0.000000000012 -1213.34542585 17 1.208525355909e+03 -5.883304476820e+03 1.942238680879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605225. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.02D+02 1.50D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.05D+02 3.03D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.20D+00 1.14D-01. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.50D-04 2.69D-03. 75 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.30D-07 5.56D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.06D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.35D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.419 5.842 165.270 -27.180 12.159 126.688 451.861 25.687 353.353 -59.129 46.432 215.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487.700S Tue Mar 6 01:01:02 2018 -88.09540 -18.76810 -14.07529 -14.01852 -14.01743 -14.01014 -14.00993 -9.98624 -9.98581 -9.98395 -9.97686 -9.97113 -9.95096 -9.94951 -9.94861 -9.94116 -9.93497 -9.92652 -9.89626 -7.69659 -5.71961 -5.71410 -5.70679 -0.96700 -0.94241 -0.90808 -0.87274 -0.84084 -0.81255 -0.74058 -0.71289 -0.71223 -0.68856 -0.65847 -0.61353 -0.60528 -0.60184 -0.59796 -0.55192 -0.52672 -0.51695 -0.50550 -0.48398 -0.47234 -0.45657 -0.43457 -0.43255 -0.42463 -0.41887 -0.41695 -0.40876 -0.40760 -0.39255 -0.38655 -0.37856 -0.37246 -0.36024 -0.34956 -0.34657 -0.33055 -0.32886 -0.32347 -0.32148 -0.30892 -0.28517 -0.26872 -0.26730 -0.24965 -0.24624 -0.23598 -0.21503 -0.20886 -0.20035 -0.19299 -0.08050 -0.05109 -0.02113 -0.00016 0.03366 0.04238 0.06451 0.07561 0.08258 0.08649 0.09111 0.09654 0.10636 0.10904 0.11326 0.11563 0.12685 0.13333 0.13563 0.13791 0.14397 0.15005 0.15727 0.16615 0.16634 0.17069 0.17207 0.17648 0.18682 0.18828 0.19164 0.19418 0.19597 0.19842 0.21189 0.22358 0.23043 0.24151 0.24979 0.25350 0.25787 0.26053 0.26938 0.27431 0.27910 0.29090 0.29299 0.29348 0.29774 0.30354 0.30802 0.31816 0.32273 0.32949 0.33130 0.33979 0.35168 0.35564 0.36229 0.36780 0.37520 0.38530 0.39714 0.40283 0.40943 0.42498 0.42781 0.44487 0.45074 0.46619 0.47691 0.48248 0.48921 0.50444 0.52872 0.54402 0.56317 0.56622 0.56922 0.59272 0.60200 0.61148 0.62071 0.64894 0.66725 0.67061 0.68722 0.69852 0.70232 0.72892 0.75713 0.76372 0.80802 0.81756 0.82844 0.84112 0.85217 0.87121 0.88223 0.89299 0.89466 0.90234 0.91469 0.92651 0.94244 0.96530 0.98860 0.99411 1.01443 1.03971 1.05026 1.06754 1.07315 1.07852 1.09770 1.10303 1.10727 1.11663 1.12586 1.13999 1.15981 1.17448 1.18265 1.20043 1.21940 1.23935 1.25195 1.27202 1.39904 1.43023 1.45327 1.46496 1.48542 1.53931 1.69877 5.12400 5.14890 5.27979 7.45794 22.35174 22.44209 22.45664 22.48849 22.52324 22.53235 22.54208 22.58364 22.59904 22.62688 22.63938 22.71402 31.47113 31.50463 31.51125 31.52571 31.54985 41.51394 191.71575 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 S O N N N N N 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 0.267239 -0.244360 -0.104333 -0.172669 -0.051281 -0.023313 0.000394 -0.335642 -0.345849 -0.352282 -0.320886 -0.312402 0.131597 -0.201903 0.102439 -0.350110 -0.386580 -0.573446 -0.665006 0.209716 0.228788 0.212496 0.202406 0.234761 0.250234 0.221890 0.197904 0.194350 0.219147 0.281256 0.246967 0.277596 0.276702 0.229683 0.229944 0.224555 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 S O N N N N N C C C C C C C C C C C C 0.267239 -0.244360 -0.104333 -0.172669 -0.051281 -0.023313 0.000394 0.102861 0.069052 0.132714 0.098908 0.101094 0.131597 0.079353 0.102439 -0.350110 -0.139614 -0.019148 0.019177 0.00000 5.29904189e-01 4.66279684e-01 -3.64578223e-01 2.82418950e+02 5.84161473e+00 1.65270492e+02 -2.71796702e+01 1.21588446e+01 1.26687628e+02 -6.9146 -5.7223 -0.0022 -0.0018 -0.0016 6.5782 14.2439 29.1149 40.5770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6878 29.0601 40.5280 45.3224 71.7513 93.6692 101.6260 143.1238 186.7700 196.6302 218.4419 236.9021 240.9426 249.9985 286.1091 298.3318 313.4746 325.1970 394.2010 431.3327 443.2433 466.0157 535.2066 545.4663 584.5814 603.0442 624.9211 628.1664 646.3325 655.0432 743.1808 768.1230 774.9090 791.7994 806.0979 814.6965 839.5368 841.4492 893.6365 916.8691 920.1781 995.3242 995.7428 1008.4861 1025.0985 1042.5052 1054.2404 1065.2388 1080.4801 1096.2691 1102.8272 1120.6385 1136.7852 1162.9944 1184.8089 1191.6485 1194.2040 1230.6351 1235.2815 1265.7981 1275.1203 1277.9200 1288.5947 1295.8799 1301.3213 1315.1604 1336.5279 1350.9000 1360.3137 1370.8810 1371.8960 1392.1084 1400.1399 1403.5742 1442.6011 1444.6046 1446.9581 1451.3830 1454.0594 1464.3647 1472.6246 1483.2808 1484.3599 1517.2118 1542.6598 2887.0092 2895.2661 2919.6963 2957.9522 2962.9684 2987.1159 3025.0121 3029.6033 3043.6187 3049.6657 3081.5432 3084.8146 3085.9497 3090.2464 3128.7953 3168.9196 3246.0528 5.2235 4.5433 3.1002 4.3243 2.1332 4.2078 6.6558 4.4922 6.3676 5.0636 4.7709 1.6881 1.4216 3.0326 3.7789 4.5740 3.9234 2.4052 1.8859 9.8253 6.2912 2.8144 4.3952 5.7935 3.4265 3.4625 5.0360 6.3159 4.5010 6.2852 5.5588 3.9577 1.1197 6.5008 3.8285 10.8655 1.5711 1.6034 3.1198 4.1719 1.4355 1.8864 2.4069 2.0157 2.1680 1.2135 1.9981 2.4132 3.8432 2.8075 3.6183 3.3611 2.9952 3.3552 2.8800 1.9143 1.0863 1.2314 1.3666 1.6695 1.3296 1.4522 7.4444 1.3408 4.4290 1.7737 1.2648 1.3657 1.9637 2.4688 1.3324 1.6054 1.2070 1.4555 2.2302 1.2051 1.0931 1.1239 1.1099 1.1153 1.0391 1.0493 1.1397 9.2614 9.4711 1.0690 1.0691 1.0677 1.0667 1.0666 1.0357 1.0915 1.0932 1.0912 1.0600 1.0970 1.1011 1.0964 1.0978 1.1079 1.0921 1.0985 0.0006 0.0023 0.0030 0.0052 0.0065 0.0218 0.0405 0.0542 0.1309 0.1153 0.1341 0.0558 0.0486 0.1117 0.1823 0.2399 0.2272 0.1499 0.1727 1.0770 0.7282 0.3601 0.7418 1.0156 0.6899 0.7419 1.1587 1.4684 1.1078 1.5889 1.8089 1.3758 0.3962 2.4013 1.4657 4.2490 0.6524 0.6689 1.4679 2.0663 0.7162 1.1011 1.4061 1.2078 1.3423 0.7770 1.3084 1.6134 2.6435 1.9880 2.5928 2.4869 2.2805 2.6738 2.3820 1.6016 0.9127 1.0987 1.2286 1.5761 1.2737 1.3973 7.2831 1.3266 4.4190 1.8076 1.3311 1.4685 2.1410 2.7336 1.4775 1.8330 1.3941 1.6894 2.7345 1.4817 1.3485 1.3949 1.3826 1.4091 1.3277 1.3602 1.4795 12.5608 13.2797 5.2496 5.2801 5.3626 5.4988 5.5172 5.4447 5.8847 5.9116 5.9556 5.8082 6.1374 6.1735 6.1518 6.1767 6.3901 6.4618 6.8198 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