Gaussian 09 GINC-KIMIK2025 CBGUSER 000165142 EM64L-G09RevD.01 11-Sep-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 296.1515999999998 0 1 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30170.inp" -scrdir="/scratch/" chk=000165142.chk nprocshared=4 mem=7GB #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 000165142 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 11 14 12 30 13 31 15 35 19 20 11 16 17 16 20 21 17 18 19 20 22 12 23 13 24 14 25 15 26 27 28 18 29 19 32 33 34 36 37 38 1.4436 1.4369 1.4265 0.9712 1.4114 0.9721 1.4168 0.9726 1.2261 1.2367 1.4638 1.3634 1.3722 1.376 1.4168 1.4575 1.3183 1.3675 1.4205 1.4448 1.459 1.5297 1.0827 1.5172 1.0953 1.5189 1.097 1.5183 1.0977 1.0949 1.0935 1.3649 1.0816 1.4324 1.0854 1.0956 1.0919 1.0947 1.0947 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 13 15 11 11 16 16 16 20 17 19 19 20 1 1 1 7 7 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 7 7 8 7 7 9 9 9 16 5 5 10 6 6 8 8 8 8 32 32 33 10 10 10 36 36 37 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 30 31 35 16 17 17 20 21 21 18 20 22 22 7 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 8 18 18 9 29 29 16 19 19 10 18 18 8 10 10 32 33 34 33 34 34 36 37 38 37 38 38 108.353 108.0037 107.733 107.5756 129.7208 123.7175 106.5616 117.0273 121.4857 121.487 104.2345 127.2565 117.1871 115.5564 109.4529 107.6008 102.5675 113.6395 109.6038 113.3239 109.2376 111.2295 107.4708 102.8289 114.3311 111.7485 113.4722 112.1298 109.0184 102.26 109.171 110.6353 105.2064 109.7937 107.3811 113.4892 111.4124 109.3141 108.6687 107.7166 108.3667 111.6203 111.5013 108.8425 127.8609 105.5343 126.6048 112.1288 123.0007 124.8695 111.5408 127.3431 121.1162 126.2258 121.7219 112.0522 122.5672 121.4897 115.943 110.2389 109.4794 110.077 105.8349 115.1548 105.7696 108.7279 108.7602 112.4063 108.3422 109.2657 109.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 11 11 11 30 30 30 31 31 31 35 35 35 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 21 21 16 16 21 21 16 16 16 20 20 20 18 18 17 17 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 1 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 7 7 8 8 9 9 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 21 21 17 17 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 7 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 8 18 8 18 9 29 9 29 7 18 7 18 6 10 6 10 32 33 34 32 33 34 7 29 16 19 5 18 5 18 6 8 6 8 36 37 38 36 37 38 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 9 19 9 19 5 10 5 10 -128.9859 -5.0555 114.6996 26.4282 148.8942 -92.3558 96.059 -151.1197 -28.5042 -177.3193 -62.0735 60.7861 -58.5479 62.5309 -179.8681 -146.1563 93.5349 -34.3941 33.8678 -86.441 145.63 0.0182 -179.9785 179.9973 0.0005 179.9809 0.3357 0.0002 -179.645 -179.9918 0.0043 0.0043 -179.9996 -179.8624 0.0211 0.1414 -179.975 -57.9091 -173.9423 70.1959 122.0869 6.0536 -109.8081 -0.0009 179.6364 0.0012 -179.9752 -179.9158 0.0209 0.0341 179.9708 179.8493 -0.0357 -0.1013 -179.9863 -120.8353 121.3846 0.2709 59.1205 -58.6596 -179.7733 100.1038 -18.1129 -139.4474 -138.5473 103.2359 -18.0986 -12.563 -130.7797 107.8858 36.9558 -84.0172 158.7655 153.7629 32.7899 -84.4274 -83.1587 155.8683 38.651 -158.9691 80.9809 -42.9222 -37.0728 -157.1227 78.9742 79.0899 -40.96 -164.8631 62.1239 -56.5242 -178.4977 179.5344 60.8863 -61.0872 -55.4279 -174.0761 63.9504 -0.0011 179.977 -179.998 -0.0198 -0.0787 179.9813 179.9469 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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 38 38 38 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= 69888 LenC2= 11699 LenP2D= 37498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.35D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00206 0.00292 0.00381 0.00788 0.00884 0.00907 0.01018 0.01158 0.01171 0.01259 0.01387 0.01545 0.01633 0.02043 0.02134 0.02228 0.02832 0.03156 0.03529 0.03665 0.04029 0.04139 0.04905 0.05081 0.05140 0.05203 0.05984 0.06001 0.06147 0.06322 0.06788 0.07119 0.07311 0.07604 0.07819 0.07917 0.08303 0.08447 0.10584 0.11606 0.13826 0.14431 0.14597 0.15339 0.15803 0.15988 0.16006 0.16030 0.16046 0.16077 0.16117 0.16935 0.17253 0.18368 0.19656 0.20217 0.21873 0.22264 0.24072 0.24622 0.24878 0.24961 0.24990 0.25074 0.25189 0.25862 0.26865 0.29202 0.30478 0.31658 0.32855 0.33407 0.33654 0.34037 0.34187 0.34241 0.34281 0.34341 0.34433 0.34483 0.34551 0.34622 0.34835 0.35522 0.35843 0.36123 0.36701 0.36996 0.37294 0.38099 0.39046 0.40727 0.41566 0.42400 0.43604 0.43756 0.44414 0.48616 0.49083 0.50901 0.52731 0.52947 0.53366 0.60031 0.64065 0.87377 0.90895 RFO step: Lambda=-3.76528102D-07. 1 2 3 0.00142191 0.00000196 0.00000000 0.00000192 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78027 2.81762 2.75111 1.88897 2.77261 1.86809 2.75984 1.87383 2.37879 2.38930 2.78176 2.64700 2.68583 2.62285 2.70686 2.79696 2.52130 2.65306 2.74853 2.66054 2.80145 2.95298 2.08033 2.95696 2.09087 2.91091 2.09237 2.88486 2.09394 2.10217 2.08433 2.66576 2.04970 2.74459 2.08450 2.07945 2.08795 2.08285 2.08283 2.07794 1.88885 1.86525 1.93524 1.89090 2.26200 2.16400 1.84852 2.06633 2.17732 2.03842 1.83404 2.22135 2.05010 2.01172 1.86916 1.86337 1.91927 1.98876 1.92309 1.89863 1.88264 1.91743 1.92685 1.82140 1.94696 1.96442 1.92654 1.91053 1.95373 1.79967 1.93131 1.93620 1.80768 1.86647 1.91097 2.03101 1.91539 1.92569 1.94986 1.94574 1.83986 1.90953 1.91118 1.90609 2.27624 1.84613 2.16067 1.96204 2.11475 2.20442 1.93398 2.22679 2.12231 2.10834 2.22396 1.95086 2.10939 2.12900 2.04480 1.95041 1.85808 1.93484 1.90325 1.92221 1.89290 1.92186 1.92197 1.86914 1.89122 1.92969 1.93024 -2.44897 -0.31230 1.74464 0.60591 2.76046 -1.43623 -2.39296 -0.41776 1.75885 1.80142 -2.51248 -0.35818 -1.00652 1.13609 -3.08095 -2.77024 1.45653 -0.68311 0.53291 -1.52351 2.62003 0.11708 -3.00602 3.11954 -0.00356 3.02167 -0.18325 0.00931 3.08757 -3.11483 0.00534 0.07927 -3.08374 -3.14052 -0.00212 -0.04726 3.09114 -1.01366 -3.08998 1.13785 2.17968 0.10336 -1.95200 -0.01077 -3.08511 0.00832 -3.11819 -3.13748 0.01158 -0.00263 -3.13676 3.13144 -0.00692 -0.00354 3.14129 -2.09283 2.10586 0.00615 1.04283 -1.04167 -3.14137 1.93780 -0.10086 -2.22645 -2.28564 1.95889 -0.16671 -0.13266 -2.17131 1.98627 0.47960 -1.55972 2.65211 2.49400 0.45468 -1.61668 -1.67516 2.56871 0.49735 -2.69495 1.54593 -0.65591 -0.64432 -2.68664 1.39472 1.42363 -0.61868 -2.82052 1.14965 -1.01347 -3.10197 -3.12400 0.99607 -1.09243 -0.92733 -3.09045 1.10423 -0.00279 3.12476 -3.12744 0.00011 -0.01629 3.11723 -3.14133 -0.00781 0.00005 -0.00009 0.00001 0.00013 0.00014 0.00001 0.00000 -0.00002 0.00006 0.00011 0.00001 -0.00011 0.00000 -0.00003 -0.00005 0.00004 -0.00005 0.00000 -0.00005 0.00000 0.00005 -0.00013 -0.00001 0.00010 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00001 -0.00011 0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00005 0.00005 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 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-0.00239 -0.00248 -0.00231 -0.00204 -0.00264 -0.00246 -0.00220 0.00246 0.00264 0.00231 0.00198 0.00216 0.00182 0.00209 0.00227 0.00193 -0.00071 -0.00061 -0.00066 -0.00090 -0.00080 -0.00085 -0.00049 -0.00038 -0.00043 0.00033 0.00031 0.00023 0.00021 0.00019 0.00011 0.00019 0.00018 0.00010 0.00016 0.00019 0.00010 0.00013 0.00009 0.00013 0.00005 0.00009 0.00015 -0.00004 0.00011 0.00025 0.00040 -0.00007 0.00001 -0.00001 0.00009 0.00011 0.00022 -0.00014 -0.00005 0.00002 -0.00020 0.00008 -0.00002 0.00002 -0.00018 0.00004 0.00010 -0.00064 -0.00006 0.00022 0.00010 -0.00010 -0.00006 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00012 -0.00005 -0.00013 -0.00008 -0.00028 0.00029 -0.00003 -0.00001 0.00013 -0.00010 -0.00007 -0.00004 0.00002 0.00002 0.00017 0.00002 -0.00022 0.00014 -0.00015 0.00003 -0.00045 0.00001 0.00058 -0.00008 0.00032 -0.00042 -0.00020 0.00013 -0.00034 -0.00037 0.00041 0.00037 -0.00012 -0.00005 0.00010 -0.00003 -0.00011 0.00021 0.00000 -0.00005 -0.00009 0.00004 0.00005 0.00005 -0.00004 0.00005 0.00000 0.00007 -0.00007 0.00003 -0.00002 0.00007 -0.00005 0.00007 -0.00013 0.00006 -0.00013 0.00008 0.00005 -0.00004 -0.00003 0.00000 0.00006 0.00000 0.00001 -0.00011 -0.00014 -0.00004 0.00004 0.00008 0.00015 0.00146 0.00174 0.00166 -0.00050 -0.00062 -0.00035 -0.00421 -0.00454 -0.00467 0.00073 0.00025 0.00058 0.00049 0.00052 0.00049 -0.00098 -0.00121 -0.00122 -0.00085 -0.00107 -0.00109 0.00023 0.00007 0.00014 -0.00002 -0.00035 0.00003 -0.00022 0.00016 -0.00047 -0.00029 -0.00064 -0.00045 -0.00023 0.00019 -0.00007 0.00035 0.00070 0.00066 0.00067 0.00053 0.00050 0.00050 0.00035 -0.00005 -0.00036 -0.00038 -0.00010 -0.00024 0.00009 -0.00006 0.00050 0.00008 0.00032 -0.00010 0.00027 0.00037 0.00028 0.00043 0.00053 0.00044 -0.00249 -0.00225 -0.00187 -0.00217 -0.00194 -0.00156 -0.00226 -0.00202 -0.00164 0.00234 0.00248 0.00206 0.00177 0.00192 0.00150 0.00188 0.00202 0.00160 -0.00050 -0.00034 -0.00050 -0.00087 -0.00071 -0.00087 -0.00042 -0.00026 -0.00042 0.00006 0.00009 -0.00002 -0.00013 -0.00010 -0.00021 -0.00014 -0.00011 -0.00022 0.00024 0.00026 0.00009 0.00011 0.00001 0.00016 -0.00001 0.00014 2.78041 2.81758 2.75122 1.88922 2.77301 1.86803 2.75985 1.87382 2.37889 2.38941 2.78198 2.64686 2.68577 2.62287 2.70666 2.79704 2.52128 2.65308 2.74836 2.66057 2.80155 2.95234 2.08027 2.95718 2.09096 2.91081 2.09230 2.88479 2.09393 2.10216 2.08431 2.66575 2.04970 2.74456 2.08450 2.07945 2.08797 2.08283 2.08280 2.07794 1.88897 1.86520 1.93510 1.89082 2.26173 2.16429 1.84850 2.06631 2.17745 2.03831 1.83398 2.22131 2.05012 2.01174 1.86933 1.86339 1.91906 1.98890 1.92294 1.89866 1.88218 1.91744 1.92744 1.82132 1.94727 1.96401 1.92634 1.91066 1.95339 1.79930 1.93172 1.93657 1.80756 1.86642 1.91107 2.03098 1.91528 1.92589 1.94986 1.94569 1.83977 1.90957 1.91123 1.90614 2.27619 1.84618 2.16067 1.96211 2.11468 2.20445 1.93396 2.22686 2.12226 2.10841 2.22383 1.95092 2.10926 2.12907 2.04485 1.95037 1.85804 1.93484 1.90331 1.92221 1.89291 1.92175 1.92183 1.86910 1.89127 1.92977 1.93040 -2.44751 -0.31057 1.74631 0.60541 2.75984 -1.43658 -2.39717 -0.42230 1.75418 1.80215 -2.51223 -0.35760 -1.00603 1.13660 -3.08046 -2.77121 1.45532 -0.68434 0.53206 -1.52459 2.61894 0.11730 -3.00596 3.11968 -0.00358 3.02132 -0.18323 0.00909 3.08773 -3.11531 0.00505 0.07863 -3.08419 -3.14075 -0.00193 -0.04733 3.09149 -1.01296 -3.08932 1.13852 2.18022 0.10386 -1.95149 -0.01042 -3.08516 0.00796 -3.11857 -3.13758 0.01134 -0.00255 -3.13682 3.13194 -0.00684 -0.00322 3.14119 -2.09256 2.10623 0.00644 1.04326 -1.04114 -3.14093 1.93531 -0.10311 -2.22832 -2.28781 1.95695 -0.16826 -0.13492 -2.17334 1.98463 0.48194 -1.55724 2.65417 2.49577 0.45659 -1.61519 -1.67328 2.57073 0.49895 -2.69545 1.54558 -0.65641 -0.64519 -2.68735 1.39385 1.42321 -0.61894 -2.82093 1.14972 -1.01338 -3.10199 -3.12413 0.99596 -1.09265 -0.92747 -3.09056 1.10401 -0.00256 3.12502 -3.12735 0.00023 -0.01628 3.11739 -3.14134 -0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000031 0.008827 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.587895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 11 14 12 30 13 31 15 35 19 20 11 16 17 16 20 21 17 18 19 20 22 12 23 13 24 14 25 15 26 27 28 18 29 19 32 33 34 36 37 38 1.4713 1.491 1.4558 0.9996 1.4672 0.9886 1.4604 0.9916 1.2588 1.2644 1.472 1.4007 1.4213 1.388 1.4324 1.4801 1.3342 1.4039 1.4545 1.4079 1.4825 1.5626 1.1009 1.5648 1.1064 1.5404 1.1072 1.5266 1.1081 1.1124 1.103 1.4107 1.0847 1.4524 1.1031 1.1004 1.1049 1.1022 1.1022 1.0996 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 13 15 11 11 16 16 16 20 17 19 19 20 1 1 1 7 7 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 7 7 8 7 7 9 9 9 16 5 5 10 6 6 8 8 8 8 32 32 33 10 10 10 36 36 37 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 30 31 35 16 17 17 20 21 21 18 20 22 22 7 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 8 18 18 9 29 29 16 19 19 10 18 18 8 10 10 32 33 34 33 34 34 36 37 38 37 38 38 108.2231 106.8709 110.8809 108.3407 129.6033 123.9878 105.9126 118.3919 124.7514 116.7928 105.0829 127.2739 117.4621 115.2629 107.0948 106.7632 109.9662 113.9478 110.1851 108.7837 107.8671 109.8607 110.4006 104.3583 111.5523 112.5532 110.3824 109.4655 111.9405 103.1135 110.656 110.9359 103.5722 106.9409 109.4906 116.3684 109.7436 110.3338 111.7188 111.4828 105.4162 109.4081 109.5028 109.211 130.4187 105.7753 123.7973 112.4166 121.1665 126.3041 110.8091 127.5859 121.5994 120.799 127.4233 111.7761 120.859 121.9825 117.1582 111.7501 106.4601 110.858 109.0482 110.1347 108.4553 110.1145 110.1205 107.0938 108.3591 110.5631 110.5947 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 11 11 11 30 30 30 31 31 31 35 35 35 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 21 21 16 16 21 21 16 16 16 20 20 20 18 18 17 17 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 1 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 7 7 8 8 9 9 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 21 21 17 17 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 7 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 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= 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208317 0.000000 3.592911 2.726103 0.000000 2.824197 5.308018 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0.89886 -0.04287 0.13604 0.23157 1.17440 0.81391 0.79127 0.18304 0.92891 0.84169 0.77531 0.12501 0.05423 0.14774 1.17441 0.81436 0.78600 0.14082 0.84489 0.85948 0.80863 0.11165 0.08321 0.15218 1.17416 0.81426 0.73303 0.72045 0.92487 0.85140 0.94761 0.17297 0.16296 0.17664 1.17418 0.81435 0.73529 0.69609 0.75067 0.99434 0.97127 0.07057 0.19729 0.21355 0.52490 0.17094 0.52071 0.20528 0.52058 0.24059 0.51426 0.19998 0.51940 0.28524 0.51972 0.27401 0.51358 0.21090 0.49788 0.14164 0.49759 0.15647 0.52526 0.25303 0.50414 0.19484 0.51607 0.22957 0.49225 0.14628 0.51222 0.23784 0.51235 0.23931 0.50611 0.21818 3.4733 -3.9721 -0.8144 5.3390 -143.9412 -146.6189 -128.5564 13.2218 -11.8502 1.3393 -4.2357 -6.9134 11.1491 13.2218 -11.8502 1.3393 -39.4639 -40.5739 6.9856 39.6221 22.8771 -65.6873 -15.5922 0.6062 9.2708 -47.3290 -7323.3012 -1792.9995 -578.3624 -77.4854 -400.5193 52.4867 53.7330 5.7099 1.6858 -1930.2648 -1404.2217 -388.1951 -71.3487 -7.9750 8.4125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350800 0.000000 3.645765 2.651729 0.000000 2.924122 5.522327 4.544473 0.000000 6.909027 7.729827 9.054979 9.415159 0.000000 6.874244 6.005331 8.382107 9.755988 4.698560 0.000000 2.367438 3.601270 4.829932 5.201643 4.672779 4.863062 0.000000 4.559996 4.233025 6.377749 7.460332 4.201355 2.346981 2.531701 0.000000 4.101305 5.710902 6.504758 6.412824 3.075799 5.503931 2.290507 3.642796 0.000000 6.441676 6.471039 8.363656 9.259268 2.361136 2.338048 4.113032 2.423838 3.765532 0.000000 1.471254 2.440746 3.684015 4.357710 6.116118 5.529263 1.472044 3.242477 3.684978 5.296753 0.000000 2.435697 1.455825 2.490046 4.854782 6.781725 5.991768 2.544832 3.900353 4.472186 5.912527 1.562647 0.000000 2.381993 2.472999 1.467201 3.880597 7.764836 7.517775 3.484904 5.346682 5.092198 7.233500 2.470437 1.564756 0.000000 1.491021 3.143634 2.455962 2.472545 8.107124 7.903720 3.559553 5.637372 5.251057 7.615143 2.399943 2.432071 1.540387 0.000000 2.424902 4.636597 3.319640 1.460446 8.813053 9.204588 4.558621 6.883247 5.784526 8.662648 3.689819 3.815823 2.606174 1.526600 0.000000 3.714358 4.230112 5.893832 6.568675 3.685949 3.582166 1.400733 1.387950 2.316928 2.735196 2.599580 3.442141 4.659740 4.891587 5.955542 0.000000 2.792190 4.716290 5.336501 5.150793 4.324583 5.816125 1.421279 3.620831 1.334216 4.523643 2.554619 3.418209 3.888304 3.924018 4.491212 2.252497 0.000000 4.522610 5.459843 6.792165 7.172398 2.432291 4.119401 2.241965 2.468722 1.403938 2.406697 3.686871 4.468863 5.470630 5.728199 6.551538 1.410661 2.173942 0.000000 5.950344 6.573317 8.080190 8.611200 1.258803 3.704642 3.632766 2.944917 2.562786 1.454461 5.026887 5.716457 6.819295 7.154794 8.002659 2.499284 3.592008 1.452377 0.000000 5.943744 5.515226 7.687546 8.832674 3.682301 1.264363 3.778333 1.432409 4.240895 1.407895 4.655255 5.225333 6.680489 7.045274 8.255807 2.422580 4.609917 2.855108 2.564749 0.000000 4.533688 3.518421 5.995877 7.331091 5.677697 2.758787 3.144677 1.480086 4.849515 3.760357 3.177328 3.696215 5.201469 5.420195 6.820270 2.541460 4.495137 3.846771 4.422855 2.480681 0.000000 7.922034 7.796664 9.752861 10.731672 2.792495 2.723497 5.594961 3.754841 5.050091 1.482463 6.764460 7.320621 8.666659 9.091830 10.141273 4.216699 5.939108 3.776712 2.510350 2.441586 4.920551 0.000000 2.117214 2.393898 4.198962 4.791485 6.495982 5.154662 2.120647 3.044573 4.392393 5.333891 1.100862 2.182109 3.237807 2.989184 4.355402 2.834893 3.401678 4.121275 5.323124 4.464809 2.555263 6.749185 0.000000 3.246500 2.113437 3.078815 5.734455 6.177737 5.617873 2.593429 3.658109 4.131318 5.378799 2.221792 1.106440 2.236231 3.367531 4.595811 3.190204 3.322199 4.044654 5.168068 4.816857 3.732777 6.726872 2.900009 0.000000 2.820642 3.384439 2.143042 4.137082 7.463690 7.842024 3.606363 5.653480 4.732315 7.248995 2.999659 2.212863 1.107232 2.194911 2.732936 4.774355 3.620779 5.318211 6.651911 6.898377 5.776029 8.660501 3.961224 2.433046 0.000000 2.133877 3.009383 2.547955 2.691005 8.858336 8.118154 4.201131 5.961235 6.121121 8.125865 2.835231 2.829295 2.180318 1.108063 2.175756 5.432689 4.805838 6.436692 7.827044 7.392215 5.469659 9.586445 3.038498 3.896922 3.088953 0.000000 2.642798 5.089798 3.791292 2.135492 8.243262 9.182676 4.371931 6.840727 5.177101 8.368682 3.839376 4.004080 2.844241 2.167164 1.112420 5.753178 3.973940 6.121756 7.552798 8.137920 7.013527 9.825467 4.692136 4.565765 2.539856 3.092264 0.000000 3.391830 4.975123 3.113540 2.050824 9.731799 10.015087 5.474473 7.725033 6.718005 9.553588 4.509771 4.314772 2.883712 2.161332 1.102979 6.853699 5.438351 7.478105 8.920519 9.106229 7.574764 11.027842 5.143927 5.072281 2.995966 2.527149 1.805964 0.000000 2.505306 4.966967 5.067568 4.351233 5.236690 6.863237 2.189095 4.614927 2.161075 5.603647 2.827431 3.597425 3.611810 3.459626 3.695629 3.282341 1.084653 3.232864 4.617783 5.674336 5.330889 7.008127 3.778504 3.673914 3.213334 4.448848 3.035804 4.645454 0.000000 3.798105 0.999598 1.996894 5.514788 8.585109 6.950181 4.417007 5.216516 6.450099 7.409406 3.188082 1.990802 2.386336 3.178188 4.554473 5.152656 5.393975 6.320095 7.462619 6.480137 4.498634 8.726687 3.244476 2.627767 3.336468 2.922393 5.098231 4.668529 5.494439 0.000000 4.393975 3.297844 0.988552 5.228149 9.266241 8.801577 5.342378 6.860342 6.791891 8.688121 4.370050 3.035603 2.040549 3.251747 3.896694 6.343296 5.713590 7.124735 8.359958 8.094032 6.587225 10.035563 4.984047 3.315546 2.262418 3.493253 4.177752 3.563976 5.433481 2.621013 0.000000 4.214640 2.511785 5.060483 6.961814 6.224878 3.560462 3.134356 2.148814 5.059712 4.456539 2.804341 2.895951 4.425837 4.834650 6.306983 2.880444 4.514679 4.234319 4.978221 3.256824 1.103072 5.658057 2.277637 2.957195 5.069696 4.841559 6.560997 6.946594 5.236236 3.467695 5.621422 0.000000 5.625185 4.276556 6.853919 8.394330 6.034752 2.188492 4.187949 2.079542 5.696925 3.855247 4.264234 4.641634 6.175956 6.462655 7.889345 3.389676 5.490934 4.546132 4.823801 2.450711 1.100397 4.743438 3.605760 4.582972 6.759970 6.445753 8.100935 8.611844 6.375999 5.203420 7.405463 1.794417 0.000000 4.251762 3.760584 6.155476 6.876985 6.145413 3.445807 3.258179 2.139156 5.088149 4.359919 3.117603 3.967149 5.327634 5.230037 6.577398 2.911846 4.608032 4.221173 4.909319 3.166927 1.104895 5.532638 2.242766 4.271541 5.992002 5.165823 6.862163 7.381866 5.340573 4.716810 6.869856 1.810149 1.789257 0.000000 2.537344 5.515624 4.983140 0.991588 8.769432 9.174943 4.681061 6.901702 5.834825 8.627323 3.988505 4.790221 4.092582 2.633033 2.006869 5.995962 4.621672 6.564072 7.975095 8.236862 6.842128 10.082244 4.363315 5.648427 4.357049 2.918601 2.426631 2.877738 3.886485 5.683684 5.715667 6.610121 7.907889 6.317632 0.000000 8.317863 8.239583 10.341618 11.098326 3.547581 2.692525 6.078430 4.074537 5.698911 2.129873 7.181213 7.870232 9.255581 9.551543 10.626368 4.697795 6.521568 4.404717 3.237447 2.725395 5.066548 1.102195 7.018298 7.391302 9.342296 9.963739 10.378018 11.548308 7.586373 9.202638 10.704156 5.943264 4.764612 5.529850 10.393813 0.000000 8.391232 7.839097 9.840068 11.263617 3.553921 2.694213 6.068866 4.074127 5.692290 2.129944 7.130677 7.475939 8.869899 9.447539 10.572873 4.696595 6.508047 4.405184 3.242147 2.724999 5.089418 1.102187 7.105738 6.792908 8.877597 9.910412 10.286654 11.393838 7.580982 8.727859 10.057928 5.707141 4.762356 5.853603 10.678789 1.787434 0.000000 8.332536 8.491156 10.256800 11.053031 2.237823 3.800344 5.988900 4.511771 5.010160 2.089285 7.281789 7.861099 9.103063 9.525861 10.456885 4.687322 6.079170 3.922802 2.487987 3.345680 5.804347 1.099597 7.392427 7.220594 8.974431 10.116440 10.032678 11.359011 7.102899 9.401646 10.490962 6.503494 5.742911 6.382048 10.391117 1.809787 1.810126 0.000000 0.5741102 0.1512509 0.1320236 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 69888 LenC2= 11602 LenP2D= 36964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.49D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1135.29254246576 -1134.32140924744 0.971133218316 -1135.15666448821 -0.835255240772 -1135.71572469386 -0.559060205653 -1135.74916982520 -0.033445131331 -1135.78073976769 -0.031569942497 -1135.78436117838 -0.003621410684 -1135.78469803749 -0.000336859116 -1135.78478023413 -0.000082196633 -1135.78479059061 -0.000010356487 -1135.78484993313 -0.000059342519 -1135.78484897292 0.000000960209 -1135.78485059296 -0.000001620033 -1135.78485060806 -0.000000015108 -1135.78485068603 -0.000000077966 -1135.78485069372 -0.000000007687 -1135.78485069410 -0.000000000387 -1135.78485069414 -0.000000000032 -1135.78485069421 -0.000000000072 -1135.78485069 19 1.132635329051e+03 -6.558695478816e+03 2.339531052132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36651113e+00 -1.56272943e+00 -3.20392172e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 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 -0.010570243 0.024222361 0.011582005 0.020032506 -0.012636610 0.011396211 0.004153220 -0.025200971 -0.013971114 0.027424112 0.005731557 0.021169719 -0.041542880 0.032798322 -0.011523334 -0.014659769 -0.027545321 0.006719665 0.028395587 -0.016854708 0.010207236 -0.009100583 0.002607412 -0.003143835 -0.000758585 0.027432678 -0.008256047 0.005265939 -0.010668907 0.003099544 -0.008543079 0.006513006 0.012948400 -0.008186551 -0.005925608 -0.015756392 0.002750434 0.002735237 0.003457564 0.021196069 0.002875344 -0.009313074 -0.011054903 -0.001144822 -0.002331510 0.004567399 -0.024675572 0.008834462 0.023087674 0.025188915 -0.009535695 -0.024297117 0.002821894 -0.002223008 0.029446712 -0.013658994 0.005745811 0.002881225 0.031821174 -0.008830734 -0.022337060 -0.010481685 0.005694848 -0.009654205 -0.011749534 0.002874410 -0.006142509 -0.012141742 -0.001797538 -0.007422643 0.009356037 -0.003848454 -0.007585170 0.010987160 -0.000380455 0.006588635 -0.006448237 -0.002215494 -0.007786415 0.004937911 -0.013405772 0.007112758 -0.002334882 -0.001368335 0.002703212 0.000421322 0.002312167 -0.006529237 -0.014343874 -0.004694115 0.015042772 0.006232470 -0.004614116 0.010989392 -0.001285569 -0.002839747 -0.008232839 -0.000457629 -0.000529467 0.008726541 -0.001619256 0.003504868 -0.012086790 0.002003844 0.011298152 -0.005167162 -0.002159685 0.004013752 -0.004745174 -0.004129520 -0.002718557 0.006038725 0.006776485 -0.001562020 0.041542880 0.012925735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.83731139355 -1135.83736026360 -0.000048870048 -1135.83735770338 0.000002560220 -1135.83736137739 -0.000003674008 -1135.83736146830 -0.000000090913 -1135.83736157436 -0.000000106058 -1135.83736157845 -0.000000004085 -1135.83736157874 -0.000000000296 -1135.83736157877 -0.000000000028 -1135.83736157878 -0.000000000015 -1135.83736158 10 1.130910821512e+03 -6.480885083388e+03 2.302097344939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831162 -18.817032 -18.795217 -18.778098 -18.752154 -18.742562 -14.093339 -14.083515 -14.059463 -14.011802 -10.047458 -10.035736 -10.014693 -10.012710 -10.012247 -10.000282 -9.991171 -9.974057 -9.973786 -9.947235 -9.944972 -9.922113 -1.014203 -0.996964 -0.990638 -0.965149 -0.962555 -0.953210 -0.945906 -0.899362 -0.861237 -0.842671 -0.752249 -0.736952 -0.719525 -0.677909 -0.664693 -0.650283 -0.609273 -0.603910 -0.592011 -0.577521 -0.554234 -0.549353 -0.525952 -0.508329 -0.492288 -0.485917 -0.476230 -0.463528 -0.457187 -0.453669 -0.445690 -0.438276 -0.417351 -0.412229 -0.408758 -0.400467 -0.398493 -0.391416 -0.389833 -0.384753 -0.364046 -0.360411 -0.354251 -0.350875 -0.344980 -0.342541 -0.336377 -0.323462 -0.306860 -0.294100 -0.290425 -0.270505 -0.260101 -0.254476 -0.244083 -0.240549 -0.234079 -0.233399 -0.211434 -0.203234 -0.062556 -0.052475 -0.037893 -0.020719 0.006643 0.027090 0.034889 0.042664 0.049808 0.057889 0.068066 0.069087 0.078526 0.080623 0.092020 0.097028 0.100367 0.106411 0.109428 0.114459 0.121321 0.129147 0.134390 0.140210 0.145528 0.147704 0.148363 0.161189 0.163894 0.178860 0.181443 0.184336 0.191617 0.195641 0.208067 0.215218 0.220360 0.222699 0.232238 0.236519 0.241652 0.247851 0.254564 0.266884 0.278857 0.282394 0.285124 0.297213 0.299583 0.305008 0.308209 0.315724 0.327689 0.333199 0.337305 0.338421 0.343410 0.351474 0.363656 0.366974 0.372607 0.377150 0.389376 0.390548 0.401089 0.412210 0.418482 0.427108 0.437486 0.459143 0.464732 0.471795 0.474314 0.486678 0.492485 0.500853 0.519749 0.527919 0.545745 0.560937 0.589942 0.598142 0.607911 0.617684 0.625033 0.637370 0.649328 0.652067 0.675009 0.698633 0.705427 0.739049 0.749954 0.753428 0.756143 0.779432 0.786219 0.792121 0.803985 0.807700 0.822309 0.825821 0.826425 0.841962 0.850260 0.866856 0.881597 0.888256 0.907186 0.917845 0.920217 0.928742 0.940047 0.959849 0.969148 0.980413 0.999982 1.009966 1.015625 1.031719 1.046887 1.062726 1.077103 1.079469 1.091092 1.099643 1.116153 1.130906 1.153109 1.172382 1.192028 1.205322 1.221681 1.251135 1.255168 1.301971 1.362567 1.389406 1.407393 1.429355 1.487041 1.550031 1.636223 1.646178 1.677789 1.714530 1.732365 1.791445 22.308069 22.379551 22.398932 22.480185 22.497687 22.521378 22.556599 22.560562 22.574504 22.583162 22.604515 22.695737 31.454959 31.473981 31.498209 31.553960 41.445136 41.468169 41.499601 41.530655 41.546401 41.564769 29.118304 29.116905 29.117858 29.118760 29.117417 29.117154 22.044449 22.045666 22.045529 22.046580 15.958717 15.959022 15.956405 15.958369 15.954618 15.958224 15.957307 15.958514 15.954732 15.956278 15.951489 15.957012 2.228536 2.326973 2.312862 2.073007 2.611596 2.522211 2.555468 2.189977 2.185840 2.067771 1.833134 1.858551 1.733125 1.648216 1.693372 1.709425 1.749287 1.747322 1.743852 1.637877 1.608643 1.475438 1.640202 1.497085 1.615240 1.620074 1.315428 1.328185 1.603829 1.709582 1.505027 1.519621 1.648371 1.127004 1.435198 1.609028 1.446343 1.754862 1.528998 1.671998 1.838011 1.868527 1.406307 2.033303 1.481000 1.693069 2.192793 2.188601 2.189416 1.626450 2.172271 2.079422 2.223317 2.055869 2.349240 2.259919 2.031807 2.057046 2.464933 1.786241 2.087090 1.993810 1.883254 2.077885 1.847132 1.917669 1.823383 1.684363 1.616356 2.031227 1.784910 1.612595 2.237489 1.850052 1.616517 1.793283 1.557931 1.604147 1.682356 1.634143 1.745678 1.720347 1.971529 1.905277 1.704261 2.018341 1.980318 1.833561 1.259134 1.134536 1.547127 1.549855 1.643468 1.833148 1.955988 1.684565 1.747361 1.816096 1.806199 1.561973 1.974549 1.688965 1.810286 1.697222 2.211003 1.853166 1.679015 1.752197 1.840905 1.889845 2.015443 1.744812 1.849310 2.157442 1.920049 1.901528 2.209743 1.979887 1.768419 1.903157 2.098773 2.039563 2.122850 1.693214 2.308929 2.367341 2.135724 1.775301 2.359571 2.443365 2.204366 2.555299 2.021047 2.115012 1.761260 2.391409 2.043955 3.047481 3.045296 2.374974 2.436374 2.259598 2.307014 2.254771 2.208506 2.202020 2.344435 2.305698 2.414038 2.594754 2.522935 2.541868 2.570265 2.750167 2.699229 2.666014 2.728838 2.955037 2.886560 2.727856 2.623942 2.797456 2.711858 2.777521 2.723069 2.989320 2.822921 2.969034 2.859846 2.605703 2.871714 2.813371 2.828752 2.825888 2.683257 2.958122 2.750089 2.809117 2.838194 2.838486 2.824800 2.717038 2.844954 2.571234 2.781057 2.787621 2.843801 2.823192 2.808465 2.949262 2.842673 2.962927 2.860134 3.108522 3.069478 2.966827 3.241163 3.139021 4.026041 3.967446 3.946236 4.229140 4.760074 4.830957 5.155697 5.194163 5.042610 5.236175 57.404159 57.414029 57.401566 57.398920 57.413438 57.395532 57.397212 57.395914 57.387992 57.397086 57.374250 57.394654 80.073802 80.072640 80.071170 80.068023 105.849511 105.851450 105.845576 105.843522 105.843998 105.843066 1.130910821512D+03 PT12216.800S 2017-09-11T13:24:01.000+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 37 38 O O O O O O 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 -0.271554 -0.407157 -0.382015 -0.412943 -0.201669 -0.233872 -0.152919 -0.163570 0.018949 -0.225033 -0.089577 -0.207034 -0.185936 -0.116784 -0.340429 0.293284 -0.268898 -0.144676 0.164497 0.224384 -0.678342 -0.617599 0.304155 0.274013 0.238835 0.285758 0.195354 0.206274 0.275516 0.360471 0.345945 0.221715 0.301027 0.254367 0.361471 0.249940 0.248342 0.275711 0.00000 -18.74256 -14.09334 -14.08351 -14.05946 -14.01180 -10.04746 -10.03574 -10.01469 -10.01271 -10.01225 -10.00028 -9.99117 -9.97406 -9.97379 -9.94723 -9.94497 -9.92211 -1.01420 -0.99696 -0.99064 -0.96515 -0.96255 -0.95321 -0.94591 -0.89936 -0.86124 -0.84267 -0.75225 -0.73695 -0.71952 -0.67791 -0.66469 -0.65028 -0.60927 -0.60391 -0.59201 -0.57752 -0.55423 -0.54935 -0.52595 -0.50833 -0.49229 -0.48592 -0.47623 -0.46353 -0.45719 -0.45367 -0.44569 -0.43828 -0.41735 -0.41223 -0.40876 -0.40047 -0.39849 -0.39142 -0.38983 -0.38475 -0.36405 -0.36041 -0.35425 -0.35088 -0.34498 -0.34254 -0.33638 -0.32346 -0.30686 -0.29410 -0.29043 -0.27050 -0.26010 -0.25448 -0.24408 -0.24055 -0.23408 -0.23340 -0.21143 -0.20323 -0.06256 -0.05247 -0.03789 -0.02072 0.00664 0.02709 0.03489 0.04266 0.04981 0.05789 0.06807 0.06909 0.07853 0.08062 0.09202 0.09703 0.10037 0.10641 0.10943 0.11446 0.12132 0.12915 0.13439 0.14021 0.14553 0.14770 0.14836 0.16119 0.16389 0.17886 0.18144 0.18434 0.19162 0.19564 0.20807 0.21522 0.22036 0.22270 0.23224 0.23652 0.24165 0.24785 0.25456 0.26688 0.27886 0.28239 0.28512 0.29721 0.29958 0.30501 0.30821 0.31572 0.32769 0.33320 0.33730 0.33842 0.34341 0.35147 0.36366 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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|37 H 1S|2S|38 H 1S|2S 1.13241 0.85930 0.94323 0.94311 0.94685 1.19838 1.25878 0.18654 0.40314 0.43545 1.13232 0.85948 0.94205 0.91832 1.15405 1.00432 1.28806 0.37492 0.28922 0.49329 1.13233 0.85949 0.94264 0.91515 1.20603 1.18569 1.05074 0.45517 0.43799 0.26820 1.13236 0.85948 0.94879 0.90483 1.12497 1.33438 0.97624 0.37227 0.52362 0.24836 1.13254 0.85914 0.97661 0.85996 1.22074 1.12363 1.02798 0.36067 0.30433 0.36458 1.13251 0.85919 0.97201 0.86098 1.22756 1.07706 1.07804 0.38266 0.27703 0.40172 1.15922 0.83095 0.82903 0.70826 0.95517 0.99088 1.13840 0.07124 0.11405 0.40983 1.15913 0.83111 0.81921 0.70399 0.96166 0.97430 1.16216 0.09499 0.08245 0.39359 1.15987 0.83018 0.89597 0.77709 0.91478 1.10544 0.87251 -0.07017 0.26136 0.27296 1.15927 0.83098 0.82805 0.71914 0.97074 0.96695 1.12807 0.13965 0.07098 0.41433 1.17448 0.81398 0.75211 0.58826 0.74813 0.85468 0.92148 -0.04021 0.09675 0.12781 1.17444 0.81404 0.74369 0.55932 0.91215 0.73268 0.90599 0.11631 0.00141 0.16225 1.17443 0.81402 0.74157 0.58719 0.80820 0.84368 0.89876 0.05583 0.16757 0.16042 1.17447 0.81396 0.75036 0.53569 0.76624 0.93669 0.84504 -0.00891 0.12072 0.09582 1.17438 0.81418 0.74331 0.61392 0.94218 0.90264 0.75323 0.18817 0.14220 0.06621 1.17424 0.81414 0.76217 0.21359 0.83161 0.89428 0.87329 -0.03129 -0.01573 0.18866 1.17439 0.81417 0.77784 0.43537 0.95288 0.78852 0.83368 0.12455 0.11324 0.21825 1.17419 0.81402 0.74955 0.43115 0.90705 0.84401 0.89562 -0.05865 0.10486 0.24416 1.17451 0.81394 0.78948 0.23053 0.91252 0.81806 0.76591 0.10389 0.05502 0.15705 1.17443 0.81437 0.78738 0.14619 0.83761 0.86329 0.80486 0.10466 0.06773 0.15893 1.17421 0.81430 0.73023 0.74202 0.95001 0.81491 0.93700 0.18426 0.13235 0.18940 1.17424 0.81434 0.73561 0.70268 0.73456 0.99430 0.96300 0.07080 0.19295 0.21617 0.51493 0.19377 0.51545 0.22959 0.51315 0.23732 0.50972 0.22839 0.51122 0.30237 0.51236 0.25444 0.50924 0.20923 0.46595 0.15461 0.48167 0.14320 0.50840 0.20592 0.49974 0.20788 0.51105 0.25458 0.48392 0.15922 0.50864 0.24197 0.50875 0.24346 0.50327 0.22448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O 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 -0.307175 -0.456028 -0.453425 -0.425300 -0.230179 -0.268768 -0.207035 -0.182567 -0.019989 -0.228162 -0.037466 -0.122284 -0.251679 -0.030070 -0.340429 0.295032 -0.232882 -0.105982 0.179089 0.240556 -0.668690 -0.598664 0.291303 0.254961 0.249526 0.261885 0.186411 0.233195 0.281535 0.379441 0.375135 0.285676 0.292382 0.234370 0.356855 0.249384 0.247789 0.272252 0.00000 2.51545288e+00 -1.46449522e+00 -1.09439926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3936 -3.7224 -2.7817 7.9040 -142.7696 -151.2831 -118.8990 4.0816 -21.0030 3.8016 -5.1191 -13.6325 18.7516 4.0816 -21.0030 3.8016 -45.7364 -27.1758 -33.6587 73.5012 -36.7851 -99.9476 28.4514 -13.9860 4.3925 -20.0171 -8238.1058 -1937.3810 -492.9524 -215.5619 -527.6189 2.9717 11.2384 -149.2468 14.3904 -1910.5437 -1319.1835 -379.1958 18.6637 -57.4838 -52.3255 0 -1135.8373616 5.351E-9 6.164E-5 -3.8058888,-10.1354481,13.9413369,3.0345685,-15.6152391,2.8263691 C01 [X(C12H16N4O6)] 2.5154529 -1.4644952 -1.0943993 @ 0.000111848 0.000000672 -0.000033739 -0.000122987 0.000051991 0.000117046 0.000108746 -0.000123782 -0.000050427 -0.000007336 0.000008120 0.000009090 -0.000016065 0.000066442 -0.000010883 -0.000028138 -0.000104881 0.000005712 -0.000040359 0.000040200 0.000045876 -0.000023155 0.000035644 -0.000000662 0.000066909 -0.000027569 -0.000023240 0.000062575 0.000034918 0.000002416 -0.000014751 -0.000095578 -0.000153837 -0.000101740 -0.000123091 0.000162544 -0.000098044 0.000311641 0.000035912 -0.000038022 -0.000013754 0.000062195 -0.000019287 -0.000022412 -0.000043046 0.000073562 0.000009150 -0.000059241 -0.000113043 0.000038298 0.000013430 -0.000045786 0.000008139 0.000007591 0.000035245 -0.000138176 0.000020599 0.000073645 0.000151890 0.000032895 0.000020232 -0.000061695 -0.000009331 -0.000101713 0.000009536 -0.000020039 -0.000002577 0.000003581 -0.000015442 0.000023670 0.000028646 -0.000045353 0.000051905 -0.000042784 -0.000020833 -0.000009754 -0.000020854 -0.000007489 0.000008899 -0.000007451 0.000010453 -0.000004190 0.000003451 0.000008906 0.000007292 -0.000015752 -0.000000923 0.000103140 -0.000062045 -0.000051252 -0.000021997 0.000024137 -0.000011261 0.000002463 0.000014777 0.000005349 -0.000003488 0.000005484 0.000000739 -0.000008347 0.000006271 0.000011962 0.000015856 -0.000008036 -0.000019272 0.000019649 0.000007396 0.000001989 0.000023500 -0.000000088 0.000018946 0.000011640 0.000007566 0.000002616 296.1515999999998 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000165142 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H16N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1515999999998 0 1 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31593.inp" -scrdir="/scratch/" chk=000165142-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 000165142 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000069 0.042000 0.009045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.756983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.0395395471 252 592 252 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350800 0.000000 3.645765 2.651729 0.000000 2.924123 5.522327 4.544473 0.000000 6.909027 7.729827 9.054979 9.415159 0.000000 6.874244 6.005332 8.382108 9.755989 4.698560 0.000000 2.367437 3.601270 4.829932 5.201643 4.672779 4.863062 0.000000 4.559996 4.233026 6.377750 7.460333 4.201355 2.346981 2.531702 0.000000 4.101305 5.710902 6.504757 6.412824 3.075799 5.503930 2.290507 3.642796 0.000000 6.441675 6.471039 8.363656 9.259268 2.361137 2.338048 4.113032 2.423837 3.765531 0.000000 1.471254 2.440746 3.684015 4.357710 6.116118 5.529263 1.472044 3.242478 3.684978 5.296753 0.000000 2.435696 1.455826 2.490046 4.854781 6.781725 5.991769 2.544832 3.900354 4.472186 5.912527 1.562646 0.000000 2.381994 2.473000 1.467200 3.880597 7.764836 7.517775 3.484904 5.346683 5.092198 7.233501 2.470437 1.564756 0.000000 1.491021 3.143634 2.455961 2.472545 8.107124 7.903721 3.559553 5.637373 5.251057 7.615143 2.399944 2.432070 1.540388 0.000000 2.424902 4.636597 3.319640 1.460445 8.813052 9.204588 4.558621 6.883247 5.784526 8.662647 3.689819 3.815823 2.606174 1.526600 0.000000 3.714357 4.230112 5.893832 6.568675 3.685949 3.582166 1.400733 1.387951 2.316927 2.735196 2.599579 3.442141 4.659739 4.891587 5.955542 0.000000 2.792190 4.716290 5.336501 5.150793 4.324583 5.816125 1.421278 3.620832 1.334216 4.523643 2.554619 3.418208 3.888304 3.924019 4.491212 2.252497 0.000000 4.522611 5.459843 6.792165 7.172399 2.432291 4.119401 2.241966 2.468722 1.403938 2.406696 3.686872 4.468863 5.470630 5.728199 6.551538 1.410660 2.173943 0.000000 5.950344 6.573317 8.080189 8.611199 1.258804 3.704642 3.632765 2.944917 2.562785 1.454460 5.026887 5.716456 6.819295 7.154794 8.002659 2.499284 3.592008 1.452376 0.000000 5.943744 5.515226 7.687546 8.832674 3.682302 1.264363 3.778334 1.432409 4.240895 1.407895 4.655255 5.225333 6.680489 7.045274 8.255807 2.422581 4.609917 2.855108 2.564749 0.000000 4.533688 3.518422 5.995877 7.331091 5.677697 2.758787 3.144677 1.480086 4.849515 3.760357 3.177329 3.696216 5.201470 5.420195 6.820270 2.541460 4.495137 3.846771 4.422855 2.480680 0.000000 7.922034 7.796665 9.752861 10.731673 2.792495 2.723497 5.594961 3.754840 5.050091 1.482463 6.764460 7.320621 8.666660 9.091830 10.141273 4.216700 5.939108 3.776711 2.510350 2.441587 4.920551 0.000000 2.117214 2.393899 4.198962 4.791486 6.495982 5.154662 2.120647 3.044573 4.392393 5.333891 1.100863 2.182108 3.237807 2.989185 4.355403 2.834892 3.401678 4.121275 5.323124 4.464809 2.555263 6.749185 0.000000 3.246500 2.113438 3.078815 5.734455 6.177737 5.617874 2.593429 3.658110 4.131318 5.378799 2.221791 1.106441 2.236231 3.367531 4.595810 3.190204 3.322199 4.044655 5.168068 4.816857 3.732778 6.726873 2.900010 0.000000 2.820642 3.384439 2.143042 4.137081 7.463690 7.842025 3.606363 5.653481 4.732315 7.248995 2.999658 2.212862 1.107232 2.194911 2.732936 4.774354 3.620779 5.318211 6.651911 6.898376 5.776029 8.660502 3.961224 2.433045 0.000000 2.133877 3.009383 2.547955 2.691005 8.858336 8.118155 4.201130 5.961235 6.121121 8.125865 2.835231 2.829295 2.180318 1.108063 2.175756 5.432688 4.805838 6.436692 7.827044 7.392215 5.469660 9.586445 3.038499 3.896921 3.088953 0.000000 2.642798 5.089798 3.791292 2.135491 8.243262 9.182676 4.371931 6.840727 5.177101 8.368682 3.839376 4.004079 2.844240 2.167164 1.112419 5.753178 3.973940 6.121757 7.552798 8.137920 7.013527 9.825467 4.692136 4.565764 2.539856 3.092264 0.000000 3.391831 4.975123 3.113540 2.050824 9.731799 10.015087 5.474473 7.725033 6.718005 9.553588 4.509771 4.314771 2.883712 2.161332 1.102979 6.853698 5.438350 7.478105 8.920519 9.106229 7.574764 11.027842 5.143927 5.072280 2.995965 2.527149 1.805964 0.000000 2.505306 4.966967 5.067568 4.351233 5.236690 6.863238 2.189095 4.614927 2.161075 5.603647 2.827431 3.597425 3.611810 3.459626 3.695629 3.282341 1.084653 3.232865 4.617783 5.674336 5.330890 7.008128 3.778504 3.673914 3.213334 4.448848 3.035804 4.645454 0.000000 3.798106 0.999598 1.996894 5.514788 8.585110 6.950181 4.417007 5.216517 6.450099 7.409407 3.188082 1.990803 2.386337 3.178188 4.554474 5.152657 5.393975 6.320095 7.462619 6.480137 4.498635 8.726688 3.244477 2.627767 3.336468 2.922394 5.098231 4.668529 5.494440 0.000000 4.393976 3.297845 0.988553 5.228150 9.266241 8.801578 5.342379 6.860343 6.791892 8.688122 4.370051 3.035603 2.040549 3.251748 3.896695 6.343296 5.713591 7.124735 8.359958 8.094032 6.587226 10.035564 4.984047 3.315546 2.262419 3.493254 4.177752 3.563976 5.433482 2.621013 0.000000 4.214640 2.511785 5.060483 6.961815 6.224879 3.560463 3.134357 2.148815 5.059712 4.456539 2.804342 2.895952 4.425838 4.834650 6.306983 2.880444 4.514679 4.234319 4.978221 3.256824 1.103073 5.658058 2.277637 2.957196 5.069696 4.841559 6.560997 6.946594 5.236237 3.467696 5.621422 0.000000 5.625185 4.276556 6.853919 8.394330 6.034753 2.188492 4.187949 2.079542 5.696925 3.855248 4.264235 4.641635 6.175956 6.462655 7.889345 3.389677 5.490934 4.546131 4.823801 2.450711 1.100397 4.743439 3.605760 4.582973 6.759970 6.445753 8.100934 8.611844 6.376000 5.203421 7.405463 1.794417 0.000000 4.251761 3.760584 6.155476 6.876985 6.145413 3.445807 3.258179 2.139156 5.088149 4.359919 3.117603 3.967149 5.327634 5.230037 6.577398 2.911846 4.608032 4.221173 4.909319 3.166927 1.104895 5.532638 2.242766 4.271542 5.992002 5.165823 6.862163 7.381866 5.340573 4.716810 6.869857 1.810149 1.789257 0.000000 2.537344 5.515623 4.983139 0.991588 8.769431 9.174942 4.681060 6.901702 5.834825 8.627323 3.988505 4.790220 4.092581 2.633032 2.006869 5.995961 4.621671 6.564072 7.975095 8.236861 6.842128 10.082244 4.363315 5.648426 4.357049 2.918600 2.426631 2.877738 3.886485 5.683684 5.715667 6.610121 7.907889 6.317631 0.000000 8.317862 8.239583 10.341618 11.098326 3.547581 2.692524 6.078430 4.074536 5.698911 2.129873 7.181213 7.870232 9.255581 9.551544 10.626368 4.697795 6.521568 4.404716 3.237447 2.725395 5.066548 1.102194 7.018298 7.391303 9.342296 9.963739 10.378018 11.548308 7.586373 9.202638 10.704156 5.943264 4.764612 5.529850 10.393812 0.000000 8.391232 7.839097 9.840067 11.263617 3.553921 2.694213 6.068866 4.074126 5.692289 2.129944 7.130677 7.475939 8.869899 9.447540 10.572872 4.696595 6.508047 4.405183 3.242147 2.724999 5.089418 1.102187 7.105737 6.792908 8.877597 9.910411 10.286653 11.393837 7.580982 8.727858 10.057928 5.707141 4.762355 5.853603 10.678788 1.787433 0.000000 8.332536 8.491156 10.256800 11.053031 2.237824 3.800344 5.988900 4.511771 5.010160 2.089285 7.281789 7.861100 9.103063 9.525861 10.456885 4.687322 6.079170 3.922801 2.487987 3.345680 5.804347 1.099597 7.392427 7.220594 8.974431 10.116440 10.032678 11.359011 7.102899 9.401646 10.490962 6.503494 5.742911 6.382048 10.391117 1.809787 1.810126 0.000000 C12H16N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,22,15,17,14,18,13,12,16,19,11,20,9,8,10,7,4,3,2,5,6,1/CRV:4.3,6.3,9.3,10.3,12.3,13.2,20.1,21.1/rA:38OOOOO1O1NNN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7s9;s9s16;s5s10s18;s6s8s10;s8;s10;s11;s12;s13;s14;s15;s15;s17;s2;s3;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5741102 0.1512508 0.1320236 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= 69888 LenC2= 11602 LenP2D= 36964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.49D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1135.37111866380 -1134.25664155166 1.114477112144 -1135.16295921373 -0.906317662070 -1135.78990178440 -0.626942570675 -1135.80916462730 -0.019262842893 -1135.83319040041 -0.024025773117 -1135.83695939664 -0.003768996231 -1135.83726630655 -0.000306909907 -1135.83736555655 -0.000099249997 -1135.83737766867 -0.000012112119 -1135.83738005799 -0.000002389319 -1135.83737831353 0.000001744459 -1135.83738075712 -0.000002443593 -1135.83738074362 0.000000013503 -1135.83738081278 -0.000000069164 -1135.83738082636 -0.000000013575 -1135.83738082710 -0.000000000746 -1135.83738082717 -0.000000000065 -1135.83738082717 -0.000000000009 -1135.83738083 19 1.130910792427e+03 -6.480884896161e+03 2.302097183359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227747. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.58D+02 9.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.70D+02 2.09D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 7.58D-01 6.46D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.19D-04 1.80D-03. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.02D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.28D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.42D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.897 -3.448 175.643 -1.441 -14.816 117.060 384.492 3.857 368.859 -13.170 -55.971 202.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3631.700S 2017-09-11T13:39:26.000+02:00 -18.83115 -18.81703 -18.79521 -18.77810 -18.75216 -18.74257 -14.09333 -14.08353 -14.05947 -14.01181 -10.04747 -10.03574 -10.01470 -10.01270 -10.01225 -10.00027 -9.99117 -9.97406 -9.97379 -9.94724 -9.94498 -9.92212 -1.01420 -0.99696 -0.99064 -0.96515 -0.96255 -0.95321 -0.94591 -0.89937 -0.86124 -0.84267 -0.75224 -0.73695 -0.71953 -0.67791 -0.66469 -0.65028 -0.60927 -0.60391 -0.59202 -0.57752 -0.55424 -0.54935 -0.52595 -0.50833 -0.49229 -0.48592 -0.47623 -0.46353 -0.45719 -0.45367 -0.44569 -0.43827 -0.41735 -0.41223 -0.40876 -0.40047 -0.39849 -0.39142 -0.38983 -0.38475 -0.36405 -0.36041 -0.35426 -0.35087 -0.34498 -0.34254 -0.33637 -0.32346 -0.30686 -0.29411 -0.29042 -0.27050 -0.26010 -0.25448 -0.24409 -0.24055 -0.23408 -0.23341 -0.21144 -0.20324 -0.06256 -0.05248 -0.03789 -0.02072 0.00665 0.02710 0.03490 0.04267 0.04981 0.05788 0.06807 0.06909 0.07852 0.08063 0.09202 0.09702 0.10037 0.10641 0.10943 0.11446 0.12133 0.12915 0.13439 0.14022 0.14553 0.14770 0.14836 0.16119 0.16390 0.17881 0.18142 0.18433 0.19162 0.19564 0.20807 0.21521 0.22034 0.22268 0.23224 0.23650 0.24164 0.24785 0.25457 0.26690 0.27883 0.28239 0.28513 0.29717 0.29958 0.30500 0.30820 0.31571 0.32767 0.33320 0.33729 0.33843 0.34342 0.35149 0.36366 0.36698 0.37261 0.37716 0.38937 0.39055 0.40110 0.41223 0.41849 0.42711 0.43750 0.45914 0.46473 0.47180 0.47428 0.48669 0.49247 0.50086 0.51974 0.52791 0.54574 0.56094 0.58994 0.59814 0.60791 0.61769 0.62504 0.63735 0.64934 0.65207 0.67502 0.69863 0.70543 0.73905 0.74996 0.75343 0.75615 0.77944 0.78622 0.79211 0.80398 0.80770 0.82230 0.82583 0.82643 0.84196 0.85026 0.86686 0.88162 0.88825 0.90718 0.91786 0.92022 0.92875 0.94005 0.95983 0.96917 0.98041 0.99998 1.00996 1.01563 1.03171 1.04689 1.06273 1.07711 1.07946 1.09109 1.09964 1.11614 1.13091 1.15310 1.17237 1.19202 1.20530 1.22169 1.25114 1.25516 1.30197 1.36256 1.38941 1.40738 1.42934 1.48701 1.55002 1.63623 1.64619 1.67778 1.71452 1.73238 1.79145 22.30806 22.37955 22.39893 22.48018 22.49769 22.52138 22.55659 22.56056 22.57451 22.58316 22.60452 22.69573 31.45495 31.47398 31.49820 31.55395 41.44515 41.46817 41.49961 41.53066 41.54640 41.56476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O 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 -0.307179 -0.456065 -0.453448 -0.425300 -0.230143 -0.268763 -0.207048 -0.182480 -0.019986 -0.228027 -0.037587 -0.122158 -0.251498 -0.030047 -0.340412 0.294993 -0.232955 -0.105951 0.178944 0.240484 -0.668656 -0.598688 0.291300 0.254894 0.249452 0.261846 0.186402 0.233192 0.281590 0.379435 0.375131 0.285676 0.292372 0.234372 0.356856 0.249389 0.247796 0.272265 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 O O O O O O N N N N C C C C C C C C C C C C -0.307179 -0.076631 -0.078317 -0.068443 -0.230143 -0.268763 -0.207048 -0.182480 -0.019986 -0.228027 0.253713 0.132736 -0.002046 0.231799 0.079182 0.294993 0.048634 -0.105951 0.178944 0.240484 0.143765 0.170763 0.00000 2.48341168e+00 1.57852468e+00 1.00470159e+00 2.41896967e+02 -3.44834333e+00 1.75643423e+02 -1.44059313e+00 -1.48161108e+01 1.17060039e+02 -4.9561 -2.6320 -0.0010 -0.0009 -0.0006 8.6691 13.2606 32.7209 36.3040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7351 32.6255 36.2333 60.0770 80.7578 90.7012 108.2755 121.4236 137.7859 154.2437 165.6565 179.3746 215.6734 242.7090 268.2429 279.2034 289.2553 293.6374 298.1327 319.6912 326.0758 348.2586 369.1290 375.2607 393.5118 410.1646 425.0086 444.4291 494.3837 516.3139 534.0880 546.1000 556.3576 625.5975 640.6295 645.3480 686.1686 698.4542 707.7954 750.6284 764.3542 787.8505 804.6057 830.3730 874.5163 902.4374 947.4302 959.7163 978.0959 992.8548 1013.7682 1018.1994 1021.8217 1035.1734 1036.9132 1062.2866 1093.3129 1113.6803 1126.0405 1131.1006 1162.8166 1175.0203 1188.3867 1199.8825 1202.6609 1221.8981 1236.6752 1264.5986 1268.4673 1277.9731 1288.5415 1302.6880 1310.4822 1317.5976 1338.6541 1342.4786 1354.9799 1374.6421 1384.5310 1397.5697 1417.3720 1429.3135 1433.3105 1457.8128 1469.1238 1476.6236 1478.1066 1498.6735 1511.6283 1565.9281 1608.5831 1663.5933 2951.0357 2989.7895 3003.9778 3011.7926 3012.3396 3029.1017 3075.4423 3082.0752 3085.2325 3104.5552 3119.4000 3139.1585 3268.1455 3424.7087 3558.9790 3600.5149 5.9409 6.0954 5.9964 6.5527 4.9080 4.6665 2.4237 1.4176 5.1161 3.3789 4.9308 5.4741 2.4753 3.8326 1.7610 1.6107 4.5021 5.0420 3.1130 3.4455 2.6717 4.7970 4.6973 3.9965 3.3421 5.4382 1.4657 8.9614 7.4198 3.7931 4.8218 3.6301 1.3241 4.2233 4.9795 11.2893 5.9963 5.6434 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