Gaussian 09 GINC-KIMIK2156 CBGUSER 000005335 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2510999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,15,16,12,13,11,14,19,10,9,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:36SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16071.inp" -scrdir="/scratch/" chk=000005335.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005335 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 23 14 19 35 36 11 12 13 17 18 14 24 15 25 16 26 27 19 28 19 29 20 30 21 31 22 32 22 33 34 1.4511 1.4503 1.7121 1.7699 1.3497 1.3708 1.3829 1.45 1.0294 1.3357 1.4104 1.0112 1.0113 1.3735 1.3831 1.383 1.3949 1.3949 1.4078 1.0803 1.3949 1.0854 1.395 1.0856 1.0804 1.3949 1.087 1.3949 1.087 1.3949 1.0845 1.3949 1.0872 1.3949 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 8 1 1 8 4 19 19 35 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 23 23 14 35 36 36 5 11 11 12 13 13 17 18 18 14 24 24 15 25 25 16 26 26 11 27 27 19 28 28 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 119.7801 108.3504 106.8422 110.3905 107.7745 102.2229 113.024 120.5058 126.4701 118.1512 113.2413 111.0391 103.5485 120.0414 120.0291 119.9278 127.3339 106.2392 126.4269 119.1368 119.1424 121.7207 120.0027 119.9997 119.9975 104.486 127.273 128.241 119.1359 121.9967 118.8653 119.1428 121.8825 118.9745 112.7023 118.8658 128.432 120.0035 119.3153 120.6811 119.9972 119.2884 120.7143 119.9939 123.1992 116.6819 120.0035 121.779 118.2141 120.0402 119.9598 119.9999 120.0098 120.0263 119.9588 120.0042 120.0249 119.9708 119.991 119.9964 120.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 23 23 4 4 35 35 36 36 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 24 24 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 10 10 30 30 10 10 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 23 8 23 8 23 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 4 11 11 27 15 16 15 16 14 24 14 24 15 25 15 25 16 26 16 26 20 30 20 30 21 31 21 31 6 27 6 27 19 28 19 28 19 29 19 29 7 16 7 16 7 15 7 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -119.6834 12.6103 13.282 145.5757 127.7229 -99.9834 -23.7118 156.3567 -153.6521 26.4164 90.0005 -89.931 0.0034 -179.9728 -179.9471 -0.0138 0.0275 179.9607 149.9813 -29.9569 -29.9915 150.0703 -96.8227 83.257 129.9151 -50.0053 0.0085 -179.989 -179.7858 0.2936 -0.2641 179.8152 0.0174 179.9884 179.9515 -0.0776 -179.9332 -0.4665 -0.0035 179.4632 179.9467 0.0682 0.0171 -179.8615 -179.942 -4.1437 -0.0039 175.7945 179.9547 -0.7192 0.0165 179.3426 -0.0168 179.9804 -179.9874 0.0099 -0.0091 179.8938 -179.4927 0.4102 -0.0179 -179.9301 179.8641 -0.0481 -179.9127 0.008 0.1858 -179.8936 179.9264 0.0056 -0.1627 179.9166 -0.0103 179.1656 -176.0759 3.1 -0.0151 179.8665 -179.3649 0.5166 0.0118 179.8842 -179.1647 0.7077 0.0009 -179.8715 -179.8807 0.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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= 13530 NPrTT= 69138 LenC2= 12038 LenP2D= 38285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00834 0.01123 0.01317 0.01552 0.01555 0.01708 0.01821 0.01975 0.02086 0.02126 0.02141 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02162 0.02164 0.02173 0.02200 0.02224 0.02239 0.02254 0.02298 0.02309 0.03320 0.04218 0.04902 0.05463 0.08408 0.10632 0.11345 0.13812 0.15342 0.15973 0.15981 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16011 0.16019 0.16038 0.16071 0.17529 0.21996 0.22012 0.22021 0.22255 0.22645 0.23015 0.23469 0.24338 0.24529 0.24974 0.24994 0.25045 0.27052 0.28019 0.29380 0.35130 0.35166 0.35174 0.35263 0.35271 0.35309 0.35345 0.35370 0.35505 0.35954 0.35992 0.37252 0.39394 0.40834 0.41986 0.42382 0.42504 0.42902 0.43135 0.43529 0.44081 0.45748 0.45764 0.46477 0.46480 0.46493 0.46523 0.46614 0.46863 0.47700 0.48289 0.48894 0.49675 0.52988 0.54716 0.57318 0.93153 RFO step: Lambda=-6.74632599D-07. 1 2 3 0.00217963 0.00000175 0.00000000 0.00000105 0.00000069 0.00000069 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 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 3.10142 3.08731 4.08344 3.51300 2.62531 2.67328 2.71591 2.61948 1.96568 2.59126 2.62487 1.92021 1.92021 2.68788 2.66071 2.66037 2.67754 2.67958 2.66981 2.05626 2.65432 2.06861 2.65355 2.06793 2.05638 2.70120 2.07119 2.70141 2.07094 2.66745 2.06361 2.66287 2.06402 2.67110 2.07052 2.67445 2.07020 2.07018 2.13485 1.82789 1.87718 1.84192 1.89623 1.86985 1.94148 2.06246 2.27919 1.91871 1.64468 1.92455 1.83595 2.11067 2.11113 2.06101 2.14175 1.84723 2.29420 2.06397 2.07724 2.14188 2.11678 2.06385 2.10207 1.84637 2.19651 2.24012 2.06917 2.09710 2.11644 2.06773 2.10372 2.11160 1.95360 2.07422 2.25533 2.10318 2.08943 2.09056 2.10498 2.08634 2.09187 2.08136 2.08956 2.11225 2.08654 2.07669 2.11993 2.10224 2.10153 2.07940 2.10877 2.07703 2.09737 2.10437 2.08223 2.09658 2.08325 2.10094 2.09899 -1.97423 0.00410 0.29998 2.27831 2.31854 -1.98631 -0.32462 2.80218 -2.66877 0.45803 1.63231 -1.52408 0.01298 -3.13796 3.13750 -0.00420 0.00676 -3.13494 2.78507 -0.32349 -0.36800 2.80662 -1.58002 1.56171 2.91298 -0.22848 -0.01718 3.13341 3.12042 -0.01638 0.00888 -3.12792 -0.00613 3.11591 3.13535 -0.02580 3.11951 0.01041 -0.00671 -3.11580 -3.11830 0.00578 0.00781 3.13189 -3.11244 0.03647 -0.00459 -3.13887 3.11268 -0.02090 0.00383 -3.12976 0.01486 -3.13690 -3.10652 0.02490 0.00488 -3.12935 3.11360 -0.02063 -0.00709 3.13288 -3.13108 0.00888 -3.14123 -0.00438 -0.00701 3.12985 -3.14081 0.00551 0.00242 -3.13445 0.00283 3.13933 3.13701 -0.00967 -0.00126 3.14045 3.13211 -0.00936 -0.00031 3.13691 -3.13675 0.00047 -0.00048 -3.13771 3.14099 0.00376 -0.00016 0.00002 -0.00004 -0.00010 -0.00018 0.00003 0.00000 0.00010 0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00006 0.00010 0.00011 0.00004 0.00002 0.00015 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00007 0.00002 0.00008 0.00002 0.00005 0.00003 0.00004 0.00003 0.00006 0.00002 0.00006 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00015 0.00010 0.00006 0.00010 -0.00011 0.00001 -0.00013 0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00011 -0.00003 -0.00007 0.00000 0.00009 -0.00009 0.00008 -0.00007 0.00000 -0.00004 0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00008 0.00003 -0.00003 -0.00008 0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00006 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00030 0.00032 -0.00114 -0.00019 -0.00037 -0.00005 -0.00020 0.00046 0.00018 -0.00001 0.00010 0.00000 0.00000 -0.00004 0.00007 0.00009 -0.00001 0.00000 0.00021 0.00004 0.00010 0.00004 0.00010 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00009 0.00007 0.00010 0.00004 0.00013 0.00002 0.00007 0.00003 0.00006 -0.00006 -0.00012 0.00010 -0.00018 0.00017 0.00009 0.00009 0.00010 -0.00018 0.00017 0.00025 -0.00088 0.00006 -0.00010 -0.00011 0.00020 0.00015 0.00002 -0.00017 -0.00001 0.00015 -0.00014 0.00003 0.00005 -0.00009 -0.00010 0.00008 0.00002 0.00010 0.00000 -0.00011 0.00007 0.00011 -0.00019 -0.00006 0.00003 0.00003 -0.00006 -0.00006 0.00012 -0.00004 -0.00008 0.00012 0.00007 0.00008 -0.00014 0.00010 0.00009 -0.00019 -0.00002 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00008 0.00005 0.00003 0.00079 -0.00002 0.00055 -0.00026 0.00069 -0.00012 0.00054 0.00041 0.00040 0.00027 0.00049 0.00036 -0.00050 -0.00008 0.00011 0.00016 -0.00039 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0.00001 -0.00019 -0.00016 0.00000 0.00003 0.00026 0.00006 0.00027 0.00007 0.00007 0.00006 0.00001 0.00000 -0.00010 -0.00010 0.00011 0.00010 -0.00007 -0.00007 -0.00006 -0.00005 -0.00019 0.00018 0.00018 -0.00028 -0.00069 0.00010 -0.00015 0.00035 0.00016 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00018 0.00021 0.00007 0.00002 0.00036 0.00005 0.00007 0.00008 0.00008 0.00005 -0.00001 0.00008 0.00003 0.00012 0.00004 0.00010 0.00010 0.00009 0.00008 0.00015 0.00006 0.00012 0.00005 0.00006 -0.00039 0.00066 0.00025 -0.00129 0.00040 0.00045 0.00029 -0.00008 -0.00020 -0.00060 0.00077 -0.00069 0.00002 -0.00010 -0.00011 0.00020 0.00036 -0.00013 -0.00022 0.00004 0.00033 -0.00037 0.00029 -0.00018 -0.00012 -0.00009 0.00010 -0.00001 0.00023 -0.00012 -0.00011 0.00020 0.00006 -0.00027 -0.00007 -0.00002 0.00009 0.00000 -0.00015 0.00015 0.00001 -0.00015 0.00013 0.00004 0.00008 -0.00011 0.00013 0.00000 -0.00012 0.00007 0.00002 -0.00008 0.00009 -0.00015 0.00006 0.00003 -0.00014 0.00011 -0.00016 0.00006 0.00010 0.00085 0.00028 0.00002 -0.00055 0.00007 -0.00050 0.00104 0.00097 0.00104 0.00098 0.00212 0.00205 -0.00065 -0.00007 0.00007 0.00007 -0.00061 -0.00062 -0.00005 0.00025 0.00068 0.00098 -0.00032 -0.00031 -0.00062 -0.00061 0.00102 0.00067 -0.00017 -0.00012 0.00012 0.00017 0.00053 0.00038 0.00053 0.00038 -0.00026 -0.00017 -0.00019 -0.00011 0.00012 -0.00019 0.00005 -0.00026 -0.00003 -0.00007 -0.00034 -0.00038 -0.00015 -0.00012 0.00014 0.00017 -0.00099 -0.00060 -0.00084 -0.00044 0.00015 0.00021 0.00006 0.00013 0.00013 -0.00009 0.00044 0.00022 0.00008 0.00003 0.00002 -0.00003 -0.00023 -0.00018 0.00000 0.00005 0.00027 0.00016 0.00031 0.00020 0.00013 0.00008 0.00010 0.00006 0.00000 -0.00012 0.00011 -0.00001 -0.00020 -0.00008 -0.00015 -0.00003 3.10124 3.08749 4.08362 3.51272 2.62462 2.67338 2.71576 2.61983 1.96584 2.59128 2.62487 1.92022 1.92022 2.68781 2.66089 2.66057 2.67761 2.67960 2.67017 2.05632 2.65439 2.06869 2.65363 2.06798 2.05636 2.70128 2.07122 2.70153 2.07098 2.66755 2.06372 2.66297 2.06410 2.67126 2.07058 2.67457 2.07025 2.07024 2.13446 1.82855 1.87744 1.84063 1.89663 1.87031 1.94177 2.06238 2.27899 1.91812 1.64545 1.92385 1.83596 2.11057 2.11102 2.06121 2.14211 1.84709 2.29398 2.06401 2.07756 2.14151 2.11708 2.06368 2.10195 1.84628 2.19661 2.24011 2.06941 2.09698 2.11633 2.06793 2.10378 2.11133 1.95353 2.07420 2.25541 2.10318 2.08928 2.09070 2.10499 2.08619 2.09200 2.08140 2.08963 2.11213 2.08666 2.07668 2.11981 2.10231 2.10155 2.07931 2.10887 2.07687 2.09743 2.10440 2.08209 2.09670 2.08310 2.10099 2.09909 -1.97338 0.00438 0.30000 2.27776 2.31861 -1.98681 -0.32358 2.80315 -2.66773 0.45900 1.63443 -1.52202 0.01233 -3.13802 3.13758 -0.00413 0.00615 -3.13555 2.78502 -0.32324 -0.36732 2.80760 -1.58034 1.56140 2.91236 -0.22909 -0.01616 3.13408 3.12025 -0.01649 0.00900 -3.12775 -0.00560 3.11630 3.13587 -0.02542 3.11925 0.01024 -0.00690 -3.11591 -3.11818 0.00559 0.00786 3.13163 -3.11247 0.03641 -0.00494 -3.13925 3.11253 -0.02103 0.00397 -3.12959 0.01387 -3.13749 -3.10736 0.02446 0.00503 -3.12914 3.11366 -0.02050 -0.00695 3.13278 -3.13064 0.00910 -3.14115 -0.00434 -0.00699 3.12982 -3.14104 0.00533 0.00241 -3.13440 0.00310 3.13950 3.13732 -0.00947 -0.00113 3.14053 3.13222 -0.00930 -0.00031 3.13679 -3.13665 0.00045 -0.00068 -3.13779 3.14083 0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000043 0.006841 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.147551e-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 1 1 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 23 14 19 35 36 11 12 13 17 18 14 24 15 25 16 26 27 19 28 19 29 20 30 21 31 22 32 22 33 34 1.6412 1.6337 2.1609 1.859 1.3893 1.4146 1.4372 1.3862 1.0402 1.3712 1.389 1.0161 1.0161 1.4224 1.408 1.4078 1.4169 1.418 1.4128 1.0881 1.4046 1.0947 1.4042 1.0943 1.0882 1.4294 1.096 1.4295 1.0959 1.4116 1.092 1.4091 1.0922 1.4135 1.0957 1.4153 1.0955 1.0955 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 5 6 6 8 1 1 8 4 19 19 35 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 23 23 14 35 36 36 5 11 11 12 13 13 17 18 18 14 24 24 15 25 25 16 26 26 11 27 27 19 28 28 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 122.3179 104.7304 107.5547 105.5342 108.646 107.1348 111.2388 118.1704 130.5881 109.9342 94.2333 110.2684 105.1919 120.9322 120.9589 118.0873 122.7134 105.8383 131.4483 118.2568 119.017 122.7205 121.2827 118.2502 120.4398 105.789 125.8508 128.3493 118.5549 120.1551 121.2631 118.4721 120.5341 120.986 111.933 118.8439 129.2207 120.5034 119.7153 119.78 120.6064 119.5384 119.8552 119.253 119.7228 121.0229 119.5497 118.9855 121.4632 120.4496 120.409 119.1408 120.8239 119.0048 120.1707 120.5716 119.303 120.1254 119.3616 120.3749 120.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 23 23 4 4 35 35 36 36 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 24 24 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 10 10 30 30 10 10 31 31 17 17 32 32 18 18 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 23 8 23 8 23 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 4 11 11 27 15 16 15 16 14 24 14 24 15 25 15 25 16 26 16 26 20 30 20 30 21 31 21 31 6 27 6 27 19 28 19 28 19 29 19 29 7 16 7 16 7 15 7 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -113.1152 0.235 17.1874 130.5376 132.8426 -113.8072 -18.5995 160.553 -152.9094 26.243 93.5244 -87.3232 0.7439 -179.7917 179.7656 -0.2404 0.3874 -179.6186 159.5727 -18.5348 -21.0848 160.8077 -90.5284 89.4793 166.9015 -13.0908 -0.9843 179.531 178.787 -0.9383 0.5087 -179.2166 -0.3512 178.5288 179.6421 -1.478 178.7347 0.5967 -0.3844 -178.5223 -178.6653 0.3312 0.4473 179.4438 -178.3295 2.0897 -0.2632 -179.8439 178.3433 -1.1977 0.2192 -179.3218 0.8517 -179.7309 -177.9907 1.4267 0.2795 -179.2987 178.396 -1.1823 -0.406 179.5006 -179.3978 0.5087 -179.9795 -0.2507 -0.4016 179.3272 -179.9554 0.3157 0.1384 -179.5905 0.1623 179.8705 179.7374 -0.5543 -0.0724 179.9347 179.4569 -0.536 -0.0179 179.7316 -179.7228 0.0267 -0.0277 -179.7775 179.9652 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2510999999998 AuxInfo=1/0/N:22,20,21,17,18,15,16,12,13,11,14,19,10,9,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:36SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451090 0.000000 1.450292 2.509882 0.000000 3.660664 4.838252 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0.20838 0.20778 0.20817 0.74857 0.75237 0.73637 0.45925 0.35448 0.32780 1.13252 0.85906 0.95651 1.01407 1.21336 0.99471 1.20505 0.44519 0.28817 0.44886 1.13254 0.85903 0.95941 1.02406 1.20299 1.22803 0.97575 0.41839 0.45527 0.28207 1.15915 0.83088 0.83981 0.69899 0.96640 1.02018 1.12487 0.05085 0.13556 0.38759 1.15930 0.83085 0.81913 0.83734 0.97478 1.16017 0.94586 0.23737 0.46644 0.25434 1.15996 0.83009 0.90766 0.80365 0.83628 1.10482 0.92419 0.00561 0.16938 0.27653 1.15903 0.83141 0.81033 0.76108 1.00347 1.02833 1.12119 0.27044 0.29815 0.41744 1.17423 0.81432 0.75657 0.22979 0.84952 0.84962 0.89983 -0.08329 -0.02285 0.18394 1.17419 0.81390 0.74387 0.50431 0.86037 0.90466 0.91756 -0.01765 0.04135 0.15257 1.17425 0.81403 0.76763 0.24506 0.88567 0.84964 0.89877 -0.02791 -0.01865 -0.02069 1.17427 0.81416 0.74935 0.52367 0.89516 0.95429 0.82030 0.00963 0.20575 0.23942 1.17435 0.81402 0.75425 0.52097 0.88461 0.91520 0.83399 -0.00870 0.18060 0.16612 1.17435 0.81398 0.75664 0.51922 0.91867 0.87385 0.83887 0.11648 0.00621 0.19437 1.17432 0.81423 0.77412 0.45669 0.96430 0.85097 0.81769 0.15354 0.08454 0.23012 1.17427 0.81412 0.74535 0.52912 0.91197 0.88392 0.86335 0.19889 0.08985 0.19633 1.17427 0.81410 0.74615 0.52745 0.89332 0.90828 0.85760 0.09325 0.20943 0.18084 1.17431 0.81401 0.75478 0.50694 0.86636 0.92409 0.85785 0.11466 0.08573 0.21666 1.17432 0.81403 0.75287 0.54159 0.89379 0.89686 0.85060 0.19836 0.08122 0.20313 1.17443 0.81405 0.77392 0.28818 0.84228 0.87351 0.85523 -0.05837 -0.09386 -0.00812 1.17437 0.81408 0.75569 0.51818 0.87955 0.89582 0.85146 0.17586 -0.00045 0.16093 1.17438 0.81411 0.75551 0.51998 0.86423 0.91009 0.85129 0.05746 0.10642 0.15927 1.17437 0.81413 0.75527 0.52094 0.87115 0.91397 0.84227 0.12205 0.14454 0.10478 0.48190 0.16956 0.51255 0.21318 0.51426 0.20989 0.51342 0.20240 0.51712 0.22056 0.51802 0.24711 0.51763 0.24489 0.51542 0.20363 0.51379 0.20808 0.52022 0.24714 0.51983 0.24487 0.52083 0.24527 0.49681 0.19394 0.49691 0.19433 -4.9851 4.1987 -3.3379 7.3227 -110.2838 -136.8160 -135.3259 -17.6031 5.1316 14.5928 17.1914 -9.3407 -7.8507 -17.6031 5.1316 14.5928 -145.1188 132.1287 -20.7055 7.0318 27.4362 -25.6214 -2.3549 20.5027 -5.4488 2.7526 -4287.2618 -3213.3869 -556.2711 -379.5733 209.2775 -135.7743 110.2099 -9.6943 38.7284 -1242.8686 -960.7685 -601.6361 69.3797 7.4706 22.6360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2510999999998 AuxInfo=1/0/N:22,20,21,17,18,11,14,10,8,5,6,4;15,16,12,13,19,9,7,2,3,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:36S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641203 0.000000 1.633734 2.868721 0.000000 3.731631 5.003277 3.458192 0.000000 2.160865 3.027604 3.037982 2.458086 0.000000 4.798715 5.942083 4.226235 1.389255 3.629129 0.000000 6.050969 6.718439 6.751021 8.196769 7.021866 9.507926 0.000000 2.938241 3.892142 3.112501 1.414640 1.386168 2.314113 8.079434 0.000000 1.859000 2.826640 2.840251 4.726257 3.239171 5.979880 4.192209 4.257010 0.000000 4.111509 5.606426 3.835632 1.437197 3.099754 2.425029 7.417068 2.590810 4.543101 0.000000 3.822895 4.402829 3.776464 2.263325 2.560234 2.307281 9.400793 1.422362 5.419294 3.680564 0.000000 2.813654 3.071161 4.079526 5.885857 4.014548 7.175983 3.728032 5.239804 1.407990 5.737196 6.355416 0.000000 2.824314 4.101194 3.143680 4.769381 3.955395 5.990851 3.728237 4.716970 1.407805 4.207609 5.968592 2.471283 0.000000 4.813317 5.619929 4.364813 2.192884 3.629714 1.371238 10.140241 2.261124 6.300764 3.549683 1.412802 7.389354 6.587698 0.000000 4.123285 4.456219 5.213113 6.902472 5.206121 8.232460 2.446430 6.421335 2.417851 6.511842 7.624953 1.404604 2.840807 8.586408 0.000000 4.129510 5.216978 4.519144 5.981176 5.160414 7.225237 2.446029 6.003061 2.416305 5.218164 7.306093 2.838759 1.404199 7.908490 2.465126 0.000000 4.024854 5.486099 4.210540 2.487553 3.010749 3.707787 6.344451 3.124338 3.951180 1.416893 4.455323 4.954183 3.589078 4.661586 5.547623 4.375317 0.000000 5.194080 6.753007 4.555881 2.450582 4.463477 2.792879 8.038777 3.797649 5.527402 1.417972 4.645201 6.802219 4.906941 4.128740 7.459937 5.788975 2.460488 0.000000 4.661997 5.379180 5.409267 6.958882 5.704679 8.270198 1.389021 6.763985 2.803191 6.302629 8.057479 2.460565 2.461572 8.832267 1.429415 1.429524 5.308880 7.031045 0.000000 5.052749 6.551454 5.167947 3.766780 4.338499 4.842869 5.922445 4.526094 4.523538 2.440238 5.843520 5.433559 3.791029 5.936415 5.691574 4.157216 1.411555 2.825085 5.131266 0.000000 6.019436 7.636167 5.451556 3.742982 5.440541 4.189234 7.700258 5.010935 5.941713 2.442774 5.987801 7.148426 5.050128 5.530381 7.556537 5.618621 2.830777 1.409132 6.888204 2.441847 0.000000 5.967731 7.556584 5.726243 4.264811 5.399809 5.046752 6.673797 5.315137 5.507900 2.828305 6.501464 6.543051 4.550019 6.308911 6.748181 4.846262 2.456650 2.453009 5.994410 1.413487 1.415257 0.000000 2.466411 2.711316 3.582305 3.307051 1.040193 4.303859 7.468818 2.000613 3.671233 4.101845 2.699585 4.160366 4.642014 3.998080 5.428579 5.804709 3.985457 5.464475 6.153194 5.290261 6.469529 6.406638 0.000000 4.057714 4.216372 4.200460 3.318359 2.981458 3.358034 9.851674 2.240547 5.774482 4.707402 1.088126 6.550610 6.524898 2.255590 7.889125 7.867414 5.354701 5.718600 8.487897 6.760685 7.049383 7.506477 2.728089 0.000000 2.920911 2.589190 4.383474 6.191987 4.034724 7.434787 4.625626 5.318856 2.174676 6.268782 6.280964 1.094662 3.454320 7.453630 2.183368 3.932870 5.560408 7.438501 3.460757 6.211994 7.926367 7.386567 3.900525 6.296130 0.000000 2.945813 4.445379 2.718885 4.170896 3.928829 5.274616 4.622120 4.373516 2.178250 3.535442 5.575007 3.456772 1.094299 5.988447 3.934885 2.179782 3.215086 4.031992 3.459402 3.442004 4.212167 3.947778 4.760582 6.251443 4.347130 0.000000 5.773197 6.467767 5.211149 3.220347 4.677060 2.122300 11.198618 3.328864 7.326060 4.499754 2.263709 8.417121 7.607121 1.088187 9.636183 8.938823 5.681427 4.873831 9.886369 6.909383 6.266449 7.168733 4.951129 2.776105 8.444515 6.964576 0.000000 4.981484 5.035901 6.177935 7.850098 5.991242 9.189862 2.689009 7.275478 3.414536 7.503534 8.438447 2.168039 3.936804 9.476859 1.096024 3.459420 6.484744 8.496723 2.191059 6.611697 8.581966 7.712345 6.074636 8.614351 2.516116 5.030854 10.523425 0.000000 4.989778 6.196365 5.118199 6.368539 5.918399 7.538486 2.689562 6.610044 3.412011 5.420494 7.920701 3.934644 2.165660 8.364182 3.459803 1.095893 4.626731 5.738916 2.191862 4.111659 5.327093 4.513886 6.660257 8.577172 5.028689 2.507918 9.367497 4.368049 0.000000 3.561825 4.838448 4.159105 2.719331 2.318353 4.059818 6.103205 2.837967 3.502900 2.175862 4.225858 4.309064 3.504583 4.742388 4.991861 4.318482 1.092017 3.446366 5.006684 2.184913 3.922740 3.450152 3.176105 4.972862 4.781676 3.426143 5.808322 5.845599 4.798790 0.000000 5.628253 7.121305 4.758682 2.645904 4.943797 2.429674 8.964290 4.022344 6.216552 2.169014 4.558236 7.543659 5.665007 3.755774 8.297276 6.639954 3.441216 1.092230 7.914662 3.917094 2.187530 3.450795 5.884534 5.628950 8.118659 4.716493 4.308085 9.348010 6.594585 4.335346 0.000000 5.405987 6.790924 5.769758 4.649448 4.757201 5.811739 5.285529 5.203210 4.563451 3.429281 6.575889 5.224483 3.860962 6.821200 5.258887 3.911836 2.166293 3.920728 4.655586 1.095672 3.438138 2.180629 5.610536 7.413188 6.028583 3.800441 7.827325 6.078151 3.875823 2.505749 5.012669 0.000000 6.947630 8.573546 6.215669 4.615891 6.467188 4.824489 8.427494 5.942615 6.872492 3.432943 6.804018 8.105076 5.890956 6.184929 8.462974 6.380445 3.926267 2.167222 7.697016 3.437400 1.095503 2.181598 7.495228 7.878379 8.915384 4.991571 6.797193 9.498342 5.951055 5.018209 2.515521 4.348327 0.000000 6.868571 8.447768 6.641614 5.360206 6.405745 6.111672 6.693992 6.394815 6.197793 3.923794 7.595599 7.139060 5.117035 7.391511 7.146729 5.134076 3.448737 3.444908 6.228096 2.182665 2.183065 1.095492 7.397949 8.595887 8.049532 4.593308 8.230872 8.064520 4.605341 4.356516 4.358453 2.518089 2.517182 0.000000 6.631859 7.454386 7.145244 8.478185 7.567236 9.747111 1.016134 8.520928 4.793940 7.565724 9.865553 4.555844 4.055706 10.489474 3.372379 2.659623 6.521746 8.021515 2.100696 5.906466 7.521320 6.468466 8.113934 10.399489 5.520557 4.781152 11.535150 3.702437 2.469368 6.439881 8.949725 5.272508 8.146688 6.340621 0.000000 6.629957 7.098175 7.473328 8.958384 7.588391 10.295452 1.016133 8.733055 4.795215 8.242836 10.034219 4.056958 4.556942 10.859233 2.660748 3.372324 7.122210 8.942786 2.100964 6.747800 8.636703 7.575978 7.926878 10.410872 4.787353 5.518458 11.925093 2.469493 3.703127 6.772886 9.878372 6.040715 9.391233 7.591948 1.742790 0.000000 0.3686713 0.2064286 0.1446073 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= 247 247 247 247 249 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 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 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= 13530 NPrTT= 69138 LenC2= 11825 LenP2D= 37173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.24D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 246 246 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1345.28920604207 -1345.20227226692 0.086933775148 -1345.72821727721 -0.525945010294 -1345.85048647990 -0.122269202686 -1345.93454041213 -0.084053932231 -1345.94168076508 -0.007140352953 -1345.94304572591 -0.001364960825 -1345.94321881997 -0.000173094062 -1345.94323714431 -0.000018324336 -1345.94324004960 -0.000002905299 -1345.94328610070 -0.000046051091 -1345.94328636729 -0.000000266596 -1345.94328657461 -0.000000207323 -1345.94328692153 -0.000000346912 -1345.94328694981 -0.000000028280 -1345.94328695234 -0.000000002532 -1345.94328695237 -0.000000000033 -1345.94328695242 -0.000000000054 -1345.94328695245 -0.000000000024 -1345.94328695 19 1.342816902232e+03 -7.090878458286e+03 2.434349390954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96129492e+00 1.65190910e+00 -1.31321337e+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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047193139 0.089491388 -0.060334229 -0.044092035 -0.169377981 -0.052250808 0.080629509 0.033156954 0.155109614 -0.023343026 0.004965426 -0.006445293 0.064114828 0.026135445 -0.033356977 0.017210136 0.016571871 0.010140474 0.014451807 -0.010206383 0.000869687 -0.034372238 -0.022120012 -0.013404079 -0.009674507 0.009396950 -0.001537541 -0.011076868 0.016380274 0.001521683 0.014981760 -0.019480774 -0.001074239 -0.012726113 -0.004776112 -0.013163982 -0.000917827 0.016513684 0.009232825 0.030382829 -0.021945409 0.001902084 -0.000636498 -0.015385392 -0.010556310 0.012945363 0.005467382 0.012587536 -0.010810457 0.002462513 -0.017601214 0.009824576 0.007675130 0.014058185 -0.035187331 0.025619351 -0.003450475 -0.004091939 0.002268391 -0.002600505 0.001914772 0.005019209 0.003847255 -0.009695335 0.012578063 0.000373850 -0.005259020 -0.000323205 0.001920298 -0.000128744 -0.004674932 0.000493517 0.002475101 -0.006961826 -0.000544192 0.005662718 -0.001118567 0.003576937 0.005412809 -0.002143318 0.000606374 -0.005007795 -0.000873111 -0.003190885 -0.001049735 0.005016824 0.002692632 0.002455164 -0.007716440 0.000948217 0.004762546 -0.005538689 -0.000243927 -0.004550387 -0.000392777 -0.004055594 0.002365277 0.004102048 0.004048230 -0.003580096 0.006037305 0.000100946 -0.002302419 0.003333229 0.001175491 -0.003893687 0.000843489 -0.001395588 0.169377981 0.029786686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.03361524698 -1346.03367552973 -0.000060282746 -1346.03359405972 0.000081470007 -1346.03367577980 -0.000081720075 -1346.03368145057 -0.000005670776 -1346.03368150509 -0.000000054515 -1346.03368156580 -0.000000060708 -1346.03368156845 -0.000000002659 -1346.03368156861 -0.000000000156 -1346.03368156861 -0.000000000004 -1346.03368156868 -0.000000000064 -1346.03368157 11 1.340425316980e+03 -6.923290656860e+03 2.352761235689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.269830 -18.764727 -18.762539 -14.088721 -14.035520 -14.034239 -14.031395 -9.982233 -9.980470 -9.957619 -9.950566 -9.934481 -9.933379 -9.930907 -9.926409 -9.925602 -9.915124 -9.911426 -9.911171 -9.910329 -9.907815 -9.907656 -7.862465 -5.882974 -5.880669 -5.878361 -0.976319 -0.956335 -0.871969 -0.869054 -0.842845 -0.801725 -0.793809 -0.755126 -0.706411 -0.702845 -0.699041 -0.679220 -0.670209 -0.625509 -0.584799 -0.581231 -0.572305 -0.553804 -0.536632 -0.512079 -0.502474 -0.499418 -0.487228 -0.460040 -0.453566 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4.348438 13.883113 13.842267 13.846481 29.748660 57.409867 57.406978 57.407435 57.403203 57.407340 57.408728 57.406528 57.405818 57.393287 57.392570 57.389441 57.396749 57.397056 57.383403 57.382068 80.090708 80.071132 80.055843 80.061856 105.856646 105.852989 495.381944 1.340425316980D+03 PT8205.500S 2017-04-14T05:03:09.000+02:00 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 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.083644 -0.557489 -0.537550 -0.214272 -0.685562 -0.018175 -0.700865 0.348334 -0.095129 0.432190 -0.386007 -0.235395 -0.212643 -0.320522 -0.407170 -0.404679 -0.315389 -0.406768 0.538732 -0.225492 -0.212750 -0.263474 0.348550 0.274269 0.275850 0.284183 0.262320 0.234870 0.237474 0.280948 0.278130 0.232634 0.235298 0.233903 0.309243 0.308759 0.00000 -14.03424 -14.03140 -9.98223 -9.98047 -9.95762 -9.95057 -9.93448 -9.93338 -9.93091 -9.92641 -9.92560 -9.91512 -9.91143 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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 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 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 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 0.74111 1.22726 0.97908 1.00405 1.15270 0.61586 1.79741 1.79564 1.79693 0.20979 0.20882 0.20960 0.69679 0.68772 0.69184 0.51924 0.33940 0.43809 1.13287 0.85891 0.98047 1.01193 1.20682 0.86723 1.17895 0.49237 0.31641 0.49699 1.13288 0.85889 0.98272 1.01668 1.14991 1.18830 0.91195 0.45548 0.48505 0.33435 1.15928 0.83086 0.83664 0.75489 0.95388 0.99901 1.09321 0.10753 0.16239 0.35696 1.15989 0.83024 0.87907 0.87738 0.94922 1.05988 0.87380 0.22968 0.30579 0.30896 1.16007 0.83002 0.91220 0.82965 0.82495 1.08198 0.91132 0.03551 0.17966 0.27370 1.15903 0.83141 0.81192 0.75881 0.98849 1.02235 1.14492 0.23607 0.28118 0.45261 1.17434 0.81430 0.77094 0.23138 0.87803 0.82652 0.86467 -0.03699 0.05425 0.15965 1.17438 0.81397 0.74456 0.59945 0.80458 0.88994 0.89930 0.00037 0.02192 0.18585 1.17437 0.81409 0.76701 0.30122 0.88125 0.81313 0.88373 -0.01226 -0.03887 0.00538 1.17433 0.81420 0.75192 0.53012 0.87908 0.93995 0.81600 0.02848 0.19670 0.22230 1.17440 0.81406 0.75622 0.53657 0.88214 0.92800 0.79973 -0.03619 0.18618 0.17029 1.17440 0.81404 0.75859 0.52858 0.92799 0.87347 0.80777 0.09563 -0.00716 0.19870 1.17439 0.81425 0.77511 0.46677 0.94798 0.83958 0.81503 0.14027 0.08170 0.21988 1.17432 0.81417 0.74557 0.54118 0.91272 0.87648 0.84428 0.18559 0.07651 0.22022 1.17431 0.81416 0.74578 0.54199 0.88695 0.90701 0.84016 0.08727 0.20338 0.20389 1.17435 0.81405 0.75313 0.54190 0.85588 0.92935 0.84087 0.12432 0.09189 0.20768 1.17436 0.81406 0.75355 0.55729 0.89250 0.89105 0.83619 0.19074 0.06975 0.19964 1.17447 0.81412 0.77336 0.30585 0.84297 0.88408 0.82128 -0.06352 -0.11811 0.05233 1.17441 0.81411 0.75490 0.53228 0.87489 0.89287 0.83800 0.17776 -0.00668 0.16856 1.17441 0.81414 0.75489 0.53513 0.85833 0.90707 0.83937 0.06331 0.09255 0.16866 1.17441 0.81417 0.75504 0.53216 0.86166 0.91298 0.82951 0.11013 0.14431 0.12021 0.49319 0.20254 0.50897 0.22682 0.50736 0.21023 0.50722 0.20312 0.51187 0.22771 0.51342 0.25551 0.51324 0.25341 0.50755 0.18059 0.50954 0.20566 0.51556 0.26016 0.51556 0.25506 0.51594 0.25522 0.49381 0.19045 0.49383 0.19076 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 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.888663 -0.542965 -0.516206 -0.254653 -0.473908 -0.039071 -0.686789 0.262931 -0.134322 0.410953 -0.353089 -0.211396 -0.172003 -0.274960 -0.391020 -0.404910 -0.333421 -0.379138 0.513175 -0.221102 -0.207875 -0.254594 0.304273 0.264212 0.282410 0.289662 0.260415 0.231071 0.233350 0.311853 0.284801 0.224284 0.229383 0.228833 0.315749 0.315404 0.00000 -2.32984701e+00 1.62370714e+00 -1.08691027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9219 4.1271 -2.7627 7.7287 -96.0914 -134.4532 -140.0722 -17.7360 4.7193 13.7412 27.4475 -10.9143 -16.5333 -17.7360 4.7193 13.7412 -205.0317 124.0072 -10.8490 9.1872 19.5198 -22.3630 1.2503 16.8938 -6.2402 2.0291 -4434.5868 -3315.0272 -587.7424 -503.1706 238.2436 -214.3683 94.6290 -10.8551 -4.4595 -1351.0974 -1118.6890 -627.1243 81.3209 14.6529 -6.0199 0 -1346.0336816 5.749E-9 7.321E-5 20.4065669,-8.1144916,-12.2920754,-13.1862719,3.5086951,10.2162287 C01 [X(C15H14N4O2S1)] -2.329847 1.6237071 -1.0869103 @ -0.000247653 -0.000079362 -0.000116373 0.000063787 0.000140201 0.000085369 0.000099052 -0.000019064 -0.000021331 0.000252733 -0.000103721 0.000121340 -0.000148588 0.000021537 0.000008341 -0.000131418 0.000103304 -0.000103096 0.000038821 -0.000027336 0.000006783 0.000051019 0.000009673 0.000109168 0.000301562 -0.000173102 0.000040958 -0.000015420 -0.000048819 -0.000000166 -0.000164047 -0.000052566 -0.000130376 -0.000119618 0.000046994 -0.000026710 -0.000085643 0.000083638 -0.000023673 0.000074129 0.000090022 0.000109129 0.000022223 -0.000060764 -0.000018584 0.000057710 0.000014731 0.000026418 -0.000013594 0.000016877 -0.000029563 0.000015110 0.000001392 -0.000000627 -0.000142373 0.000073799 -0.000023360 0.000009882 0.000010136 0.000007756 0.000005706 0.000010907 -0.000005818 -0.000040056 0.000059503 0.000004462 0.000078719 -0.000033833 -0.000024736 0.000017445 -0.000015331 -0.000004660 0.000018383 -0.000031491 -0.000002532 0.000000221 0.000009497 0.000024935 -0.000005560 0.000009760 0.000024412 -0.000004435 -0.000023982 -0.000005666 0.000007845 0.000013613 0.000010345 -0.000000842 -0.000024899 -0.000024445 0.000022791 -0.000011785 0.000007571 -0.000021080 -0.000017761 -0.000023123 0.000018419 0.000006769 0.000010177 -0.000014502 0.000015300 -0.000007053 0.000002630 0.000000883 0.000002406 -0.000003357 -0.000014719 -0.000007680 300.2510999999998 AuxInfo=1/0/N:22,20,21,17,18,11,14,10,8,5,6,4;15,16,12,13,19,9,7,2,3,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:36S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000005335 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2510999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,11,14,10,8,5,6,4;15,16,12,13,19,9,7,2,3,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:36S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15640.inp" -scrdir="/scratch/" chk=000005335-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 000005335 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000314 0.000074 0.082569 0.028709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.473577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.0703761253 256 596 256 82 82 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 0 300.2510999999998 AuxInfo=1/0/N:22,20,21,17,18,11,14,10,8,5,6,4;15,16,12,13,19,9,7,2,3,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:36S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641203 0.000000 1.633734 2.868722 0.000000 3.731631 5.003277 3.458192 0.000000 2.160865 3.027604 3.037982 2.458086 0.000000 4.798715 5.942083 4.226235 1.389255 3.629128 0.000000 6.050970 6.718440 6.751021 8.196769 7.021865 9.507926 0.000000 2.938241 3.892141 3.112501 1.414640 1.386168 2.314113 8.079434 0.000000 1.859001 2.826640 2.840251 4.726257 3.239171 5.979880 4.192209 4.257010 0.000000 4.111509 5.606426 3.835632 1.437197 3.099754 2.425029 7.417068 2.590811 4.543101 0.000000 3.822895 4.402829 3.776464 2.263325 2.560234 2.307281 9.400794 1.422363 5.419294 3.680565 0.000000 2.813655 3.071161 4.079526 5.885856 4.014547 7.175983 3.728032 5.239804 1.407990 5.737196 6.355416 0.000000 2.824315 4.101194 3.143680 4.769381 3.955394 5.990851 3.728238 4.716970 1.407805 4.207609 5.968592 2.471284 0.000000 4.813318 5.619930 4.364814 2.192885 3.629714 1.371237 10.140242 2.261125 6.300764 3.549683 1.412803 7.389354 6.587698 0.000000 4.123286 4.456219 5.213113 6.902472 5.206121 8.232460 2.446430 6.421335 2.417851 6.511842 7.624953 1.404605 2.840807 8.586408 0.000000 4.129511 5.216978 4.519144 5.981176 5.160414 7.225237 2.446029 6.003060 2.416305 5.218164 7.306093 2.838759 1.404199 7.908490 2.465126 0.000000 4.024855 5.486099 4.210541 2.487553 3.010748 3.707787 6.344451 3.124338 3.951180 1.416894 4.455323 4.954183 3.589078 4.661586 5.547622 4.375317 0.000000 5.194080 6.753008 4.555881 2.450582 4.463476 2.792878 8.038777 3.797649 5.527402 1.417972 4.645201 6.802219 4.906941 4.128739 7.459937 5.788976 2.460488 0.000000 4.661998 5.379180 5.409268 6.958882 5.704680 8.270198 1.389021 6.763985 2.803192 6.302630 8.057479 2.460565 2.461572 8.832267 1.429416 1.429524 5.308880 7.031045 0.000000 5.052749 6.551454 5.167947 3.766779 4.338499 4.842869 5.922445 4.526094 4.523538 2.440238 5.843520 5.433559 3.791029 5.936415 5.691573 4.157216 1.411555 2.825085 5.131266 0.000000 6.019437 7.636168 5.451556 3.742982 5.440540 4.189234 7.700258 5.010935 5.941714 2.442774 5.987802 7.148426 5.050128 5.530381 7.556537 5.618621 2.830777 1.409133 6.888204 2.441846 0.000000 5.967731 7.556584 5.726244 4.264811 5.399808 5.046752 6.673796 5.315137 5.507900 2.828305 6.501464 6.543051 4.550019 6.308911 6.748181 4.846262 2.456650 2.453009 5.994409 1.413487 1.415257 0.000000 2.466411 2.711316 3.582305 3.307050 1.040192 4.303858 7.468818 2.000612 3.671233 4.101844 2.699584 4.160366 4.642014 3.998080 5.428580 5.804709 3.985456 5.464474 6.153195 5.290260 6.469528 6.406637 0.000000 4.057713 4.216372 4.200460 3.318359 2.981459 3.358034 9.851674 2.240547 5.774483 4.707402 1.088126 6.550610 6.524897 2.255591 7.889125 7.867414 5.354701 5.718600 8.487897 6.760685 7.049384 7.506477 2.728089 0.000000 2.920912 2.589191 4.383475 6.191987 4.034725 7.434787 4.625626 5.318856 2.174676 6.268782 6.280964 1.094662 3.454321 7.453631 2.183369 3.932870 5.560408 7.438501 3.460758 6.211994 7.926367 7.386567 3.900526 6.296131 0.000000 2.945814 4.445379 2.718885 4.170897 3.928829 5.274617 4.622120 4.373516 2.178250 3.535442 5.575008 3.456772 1.094298 5.988448 3.934885 2.179782 3.215087 4.031992 3.459403 3.442005 4.212168 3.947778 4.760582 6.251444 4.347130 0.000000 5.773197 6.467768 5.211149 3.220348 4.677060 2.122300 11.198618 3.328865 7.326060 4.499754 2.263709 8.417122 7.607121 1.088187 9.636184 8.938823 5.681427 4.873830 9.886370 6.909383 6.266450 7.168734 4.951129 2.776105 8.444516 6.964577 0.000000 4.981485 5.035901 6.177935 7.850098 5.991242 9.189862 2.689009 7.275478 3.414536 7.503534 8.438447 2.168040 3.936804 9.476859 1.096024 3.459420 6.484744 8.496723 2.191059 6.611697 8.581966 7.712345 6.074636 8.614352 2.516116 5.030854 10.523426 0.000000 4.989778 6.196366 5.118199 6.368539 5.918399 7.538486 2.689562 6.610043 3.412011 5.420493 7.920701 3.934644 2.165660 8.364182 3.459803 1.095893 4.626731 5.738916 2.191862 4.111659 5.327093 4.513886 6.660257 8.577172 5.028689 2.507917 9.367497 4.368049 0.000000 3.561825 4.838448 4.159106 2.719331 2.318353 4.059818 6.103205 2.837967 3.502900 2.175863 4.225859 4.309064 3.504584 4.742389 4.991861 4.318482 1.092017 3.446366 5.006683 2.184913 3.922740 3.450152 3.176104 4.972862 4.781676 3.426144 5.808323 5.845599 4.798790 0.000000 5.628253 7.121305 4.758682 2.645904 4.943797 2.429674 8.964290 4.022344 6.216552 2.169014 4.558236 7.543659 5.665007 3.755774 8.297276 6.639954 3.441216 1.092230 7.914662 3.917094 2.187531 3.450795 5.884534 5.628950 8.118659 4.716493 4.308085 9.348010 6.594585 4.335347 0.000000 5.405987 6.790923 5.769758 4.649447 4.757201 5.811739 5.285529 5.203209 4.563451 3.429280 6.575889 5.224483 3.860962 6.821199 5.258887 3.911836 2.166292 3.920728 4.655586 1.095671 3.438137 2.180629 5.610535 7.413188 6.028583 3.800441 7.827325 6.078151 3.875823 2.505749 5.012668 0.000000 6.947630 8.573547 6.215669 4.615891 6.467188 4.824489 8.427494 5.942616 6.872493 3.432943 6.804018 8.105076 5.890956 6.184929 8.462975 6.380446 3.926268 2.167223 7.697017 3.437400 1.095504 2.181599 7.495228 7.878379 8.915385 4.991572 6.797193 9.498343 5.951056 5.018210 2.515521 4.348327 0.000000 6.868571 8.447768 6.641614 5.360206 6.405744 6.111673 6.693992 6.394815 6.197793 3.923794 7.595599 7.139060 5.117035 7.391511 7.146729 5.134076 3.448737 3.444909 6.228096 2.182665 2.183065 1.095492 7.397949 8.595887 8.049533 4.593309 8.230873 8.064519 4.605341 4.356516 4.358453 2.518089 2.517183 0.000000 6.631860 7.454386 7.145244 8.478186 7.567236 9.747112 1.016134 8.520927 4.793940 7.565724 9.865553 4.555844 4.055706 10.489475 3.372378 2.659623 6.521746 8.021515 2.100696 5.906466 7.521321 6.468466 8.113934 10.399490 5.520557 4.781152 11.535150 3.702436 2.469368 6.439881 8.949726 5.272509 8.146689 6.340621 0.000000 6.629957 7.098176 7.473328 8.958384 7.588391 10.295452 1.016133 8.733054 4.795215 8.242836 10.034218 4.056958 4.556942 10.859234 2.660747 3.372324 7.122210 8.942786 2.100963 6.747800 8.636703 7.575978 7.926878 10.410872 4.787353 5.518458 11.925094 2.469493 3.703126 6.772886 9.878372 6.040716 9.391233 7.591948 1.742789 0.000000 C15H14N4O2S 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 0 300.2510999999998 AuxInfo=1/0/N:22,20,21,17,18,11,14,10,8,5,6,4;15,16,12,13,19,9,7,2,3,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:36S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s4s5;s1;s4;s8;s9;s9;s6s11;s12;s13;s10;s10;s7s15s16;s17;s18;s20s21;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3686713 0.2064286 0.1446073 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= 13530 NPrTT= 69138 LenC2= 11825 LenP2D= 37173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.24D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 246 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1345.34593524525 -1345.52198486069 -0.176049615447 -1344.91308001226 0.608904848431 -1345.25544346969 -0.342363457427 -1345.95365179571 -0.698208326024 -1345.91889974280 0.034752052910 -1345.75467002962 0.164229713185 -1346.01920298702 -0.264532957399 -1346.03290672224 -0.013703735222 -1346.03355552547 -0.000648803235 -1346.03373594313 -0.000180417654 -1346.03377207385 -0.000036130726 -1346.03377587582 -0.000003801971 -1346.03365778698 0.000118088842 -1346.03365699225 0.000000794735 -1346.03365790001 -0.000000907765 -1346.03365833212 -0.000000432104 -1346.03365851208 -0.000000179968 -1346.03365852164 -0.000000009558 -1346.03365852373 -0.000000002089 -1346.03365852404 -0.000000000308 -1346.03365852401 0.000000000027 -1346.03365852405 -0.000000000037 -1346.03365852 23 1.340425468407e+03 -6.923290786735e+03 2.352761283678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587832. 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= 32896 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= 1.43D-14 1.00D-09 XBig12= 1.87D+03 3.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.07D+02 6.01D+00. 108 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.98D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.16D-03 3.46D-03. 94 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.85D-07 6.69D-05. 18 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.58D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.24D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.809 -27.660 269.661 21.449 21.351 135.556 835.664 0.287 634.817 49.945 63.013 337.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3607S 2017-04-14T05:18:21.000+02:00 -88.26983 -18.76473 -18.76254 -14.08872 -14.03552 -14.03423 -14.03139 -9.98223 -9.98047 -9.95761 -9.95057 -9.93448 -9.93338 -9.93091 -9.92641 -9.92560 -9.91512 -9.91142 -9.91117 -9.91033 -9.90781 -9.90765 -7.86246 -5.88297 -5.88067 -5.87836 -0.97632 -0.95634 -0.87197 -0.86906 -0.84284 -0.80172 -0.79381 -0.75513 -0.70641 -0.70285 -0.69904 -0.67922 -0.67021 -0.62551 -0.58480 -0.58123 -0.57230 -0.55380 -0.53663 -0.51208 -0.50247 -0.49942 -0.48723 -0.46004 -0.45357 -0.43550 -0.42583 -0.42015 -0.41513 -0.41457 -0.40507 -0.40001 -0.39434 -0.38780 -0.38282 -0.38195 -0.37366 -0.36717 -0.36568 -0.33223 -0.32807 -0.32455 -0.30863 -0.30386 -0.27515 -0.26663 -0.26335 -0.25105 -0.24479 -0.24196 -0.23913 -0.23506 -0.22939 -0.20956 -0.20280 -0.19757 -0.13062 -0.06650 -0.05955 -0.05169 -0.04058 -0.01992 -0.00441 0.01051 0.01619 0.02979 0.03974 0.06437 0.08327 0.08456 0.08835 0.09534 0.09833 0.12256 0.12641 0.12750 0.13417 0.13769 0.13923 0.14340 0.15413 0.15750 0.16397 0.16625 0.17116 0.17719 0.20068 0.20127 0.21198 0.22158 0.23242 0.25387 0.25759 0.25983 0.26468 0.27330 0.27842 0.27896 0.28539 0.29248 0.30269 0.30668 0.31122 0.31645 0.32369 0.33013 0.33177 0.33545 0.34618 0.34816 0.35657 0.36086 0.36342 0.37087 0.37398 0.37565 0.38023 0.38512 0.38785 0.39129 0.39314 0.40498 0.41030 0.41735 0.41958 0.42419 0.42896 0.44394 0.44558 0.45116 0.46250 0.46486 0.47614 0.48881 0.49271 0.50105 0.52273 0.52721 0.55103 0.55728 0.57196 0.59427 0.60062 0.60389 0.60566 0.61229 0.61734 0.62250 0.63158 0.63745 0.63889 0.65089 0.65437 0.66826 0.67618 0.68189 0.70226 0.71794 0.72245 0.73356 0.76013 0.77708 0.78910 0.81133 0.82085 0.83342 0.84680 0.86548 0.88231 0.89088 0.89843 0.90463 0.91526 0.92999 0.94454 0.95414 0.95902 0.97549 0.99006 1.00418 1.01529 1.02693 1.04304 1.05111 1.05880 1.08859 1.11167 1.12610 1.14529 1.18500 1.20978 1.22172 1.26783 1.30102 1.32894 1.34453 1.38180 1.38369 1.41551 1.45172 1.46763 1.50435 1.53790 1.60380 5.09038 5.11830 5.16985 7.40070 22.25431 22.29186 22.36992 22.50939 22.51675 22.54712 22.55223 22.56225 22.61012 22.63278 22.67202 22.67715 22.68757 22.75595 22.77154 31.45957 31.46643 31.49085 31.52434 41.42142 41.44401 191.64321 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 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.888652 -0.542969 -0.516211 -0.254683 -0.473950 -0.039069 -0.686788 0.263028 -0.134249 0.411081 -0.353062 -0.211409 -0.172089 -0.274973 -0.391027 -0.404857 -0.333493 -0.379151 0.513132 -0.221116 -0.207882 -0.254607 0.304268 0.264197 0.282406 0.289685 0.260413 0.231069 0.233344 0.311832 0.284814 0.224284 0.229386 0.228838 0.315751 0.315404 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 S O O N N N N C C C C C C C C C C C C C C C 0.888652 -0.542969 -0.516211 -0.254683 -0.169682 -0.039069 -0.055634 0.263028 -0.134249 0.411081 -0.088865 0.070997 0.117596 -0.014559 -0.159958 -0.171512 -0.021661 -0.094338 0.513132 0.003168 0.021504 -0.025769 0.00000 -2.29694737e+00 1.65861662e+00 -1.10414591e+00 3.64809485e+02 -2.76596222e+01 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