Gaussian 09 GINC-KIMIK2077 CBGUSER 000192460 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.17199999999985 0 1 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13291.inp" -scrdir="/scratch/" chk=000192460.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 14 15 7 10 25 11 12 13 10 13 10 16 13 16 8 9 20 9 21 22 23 24 14 26 27 15 28 29 30 31 32 33 17 18 34 35 19 36 37 38 39 40 1.4435 1.4429 1.4553 1.3786 1.0207 1.4918 1.4913 1.3993 1.3841 1.3865 1.3965 1.3655 1.3913 1.3694 1.5245 1.5239 1.1049 1.5173 1.0877 1.0879 1.0881 1.0877 1.5365 1.1139 1.1156 1.537 1.1142 1.1142 1.1046 1.1041 1.1042 1.1045 1.5045 1.5377 1.112 1.1113 1.5253 1.1095 1.1089 1.0963 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 7 7 10 11 11 12 10 10 13 2 2 2 8 9 7 7 9 9 21 7 7 8 8 23 2 2 4 3 3 3 14 14 26 3 3 3 15 15 28 3 3 4 1 1 1 11 11 30 1 1 1 12 12 32 5 5 6 16 16 16 18 18 34 17 17 17 19 19 36 18 18 18 38 38 39 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 10 25 25 12 13 13 13 16 16 8 9 20 20 20 21 22 21 22 22 23 24 23 24 24 4 5 5 14 26 27 26 27 27 15 28 29 28 29 29 4 6 6 11 30 31 30 31 31 12 32 33 32 33 33 6 17 17 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 113.2975 123.0616 118.7228 118.2123 111.8011 118.5677 118.8057 115.3613 115.8826 116.6341 118.0452 117.8642 113.0435 119.1886 119.2328 120.441 119.114 119.5363 119.9191 110.0264 119.0673 120.5103 119.9226 119.5564 109.981 120.1521 115.6223 124.2243 110.6792 106.9137 110.6519 110.5911 110.9181 106.9469 110.6418 110.7166 106.9053 110.9979 110.4923 106.9439 118.1089 118.1597 123.5131 110.5865 102.1992 109.1675 112.3519 112.0241 110.0538 110.5088 109.1936 102.2215 112.0163 112.3664 110.0791 124.308 117.8313 117.8597 110.407 109.928 109.7045 110.1036 110.0994 106.5234 111.3065 109.5388 109.5851 110.0703 110.0141 106.1942 111.7393 111.7454 110.9809 107.4928 107.3198 107.327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 10 10 10 25 25 25 7 7 25 25 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 13 13 10 10 16 16 10 10 16 16 13 13 2 2 20 20 2 2 20 20 21 21 22 22 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 5 6 6 6 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 13 13 10 10 16 16 13 13 16 16 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 30 31 12 32 33 8 9 20 8 9 20 4 5 4 5 14 26 27 14 26 27 15 28 29 15 28 29 4 6 4 6 2 5 3 6 2 4 6 17 3 4 5 17 21 22 21 22 23 24 23 24 23 24 23 24 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 38 39 40 38 39 40 38 39 40 -57.8011 -177.5912 65.8854 57.9065 -65.736 177.6899 142.5857 -148.8226 -3.215 -36.7461 31.8456 177.4532 -0.2817 -179.8772 179.0533 -0.5422 -53.5182 66.9918 -176.8916 90.4499 -149.0401 -32.9235 53.6419 177.1363 -66.7216 -90.2313 33.2631 149.4052 -163.2656 21.9106 -21.8225 163.3537 178.846 -1.595 -171.3109 3.2147 179.6633 0.0863 -0.0337 -179.647 171.3169 -3.2061 1.5079 -178.8789 -1.1962 -142.6334 142.4725 1.0352 142.2933 0.9106 -1.148 -142.5307 -141.3192 -0.0931 -0.0411 141.185 54.4407 167.9256 -67.5834 -63.8534 49.6315 174.1226 177.6602 -68.8549 55.6362 -54.6974 67.2994 -168.1709 -178.0294 -56.0326 68.4972 63.5005 -174.5027 -49.973 -97.3425 24.324 141.1434 83.0188 -155.3147 -38.4953 179.8606 -58.1836 57.944 58.2981 -179.7461 -63.6186 -58.8596 63.0962 179.2238 -60.2191 60.2742 -179.9659 178.1337 -61.373 58.387 61.4483 -178.0584 -58.2984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10713 LenP2D= 33676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.84D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00157 0.00199 0.00274 0.00408 0.00581 0.00680 0.00983 0.01542 0.01761 0.01847 0.01891 0.01992 0.02103 0.02161 0.02594 0.02733 0.02906 0.02936 0.03219 0.03252 0.03605 0.03901 0.04180 0.04223 0.04350 0.04830 0.04987 0.05095 0.05342 0.05465 0.05540 0.05567 0.05584 0.06024 0.06202 0.06321 0.08214 0.08366 0.08868 0.08979 0.09095 0.09240 0.09560 0.09984 0.10702 0.10916 0.11636 0.12089 0.12099 0.12650 0.13154 0.14915 0.15595 0.15885 0.15994 0.16026 0.16110 0.16780 0.16999 0.19134 0.21899 0.22431 0.23119 0.23380 0.24941 0.24986 0.25133 0.25353 0.25797 0.26403 0.26615 0.27557 0.28152 0.28733 0.29114 0.29892 0.30144 0.31153 0.31964 0.32063 0.32135 0.32157 0.32194 0.32349 0.32409 0.32467 0.32661 0.32734 0.33183 0.33201 0.33233 0.33326 0.33753 0.34099 0.34114 0.34291 0.34603 0.35060 0.35062 0.35239 0.35751 0.37716 0.38064 0.38616 0.44082 0.44565 0.46708 0.47107 0.48984 0.49117 0.50416 0.51519 0.54685 RFO step: Lambda=-5.03926284D-08. 1 2 0.00091161 0.00000064 0.00000040 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.78880 2.78659 2.72650 2.59639 1.93015 2.78917 2.78874 2.60233 2.58059 2.60090 2.61649 2.58120 2.61425 2.58395 2.90564 2.88856 2.06999 2.90822 2.06569 2.06599 2.06566 2.06937 2.91280 2.09533 2.08147 2.91425 2.08153 2.09537 2.08314 2.10053 2.10074 2.08341 2.85327 2.93908 2.08898 2.08628 2.91598 2.09265 2.09135 2.09060 2.09065 2.08911 1.92325 2.16635 2.10289 2.00964 2.00431 2.13801 2.13960 1.99771 2.00099 2.01155 2.09809 2.05733 1.99341 2.02783 2.05584 2.04002 2.05625 2.05142 2.07264 2.00875 2.05885 2.05706 2.07498 2.04623 1.99517 2.07310 2.01603 2.19403 1.90904 1.90282 1.88805 1.90890 1.94782 1.90665 1.90761 1.89007 1.90381 1.94665 1.90881 1.90639 2.05394 2.05091 2.17833 1.94165 1.83863 1.91474 1.93854 1.91621 1.91267 1.94232 1.91554 1.83899 1.91458 1.93847 1.91263 2.18376 2.04533 2.05373 1.94866 1.89940 1.89986 1.89899 1.91408 1.90231 1.95499 1.90213 1.89526 1.91922 1.92183 1.86815 1.93631 1.93973 1.94097 1.88014 1.88242 1.88173 -1.02709 -3.12924 1.09661 1.02824 -1.09439 3.13091 1.55770 2.77996 -0.97761 -1.68838 -0.46612 2.05949 -0.03872 3.09657 -3.08086 0.05443 -0.93691 1.14967 -3.06191 2.15193 -2.04467 0.02693 0.93686 3.06081 -1.14936 -2.15193 -0.02798 2.04504 -3.12425 0.01762 -0.03948 3.10240 3.13382 -0.00077 3.14107 -0.00082 -3.13237 0.00241 -0.00271 3.10911 -3.14133 0.00056 0.00136 -3.11033 -0.01364 -2.52020 2.51031 0.00374 2.44831 -0.06311 -0.05524 -2.56666 -2.54666 -0.02664 0.00617 2.52619 0.96012 3.00228 -1.16273 -1.12271 0.91945 3.03762 3.04871 -1.19231 0.92586 -0.96178 1.16141 -3.00477 -3.05121 -0.92802 1.18898 1.12135 -3.03864 -0.92164 -1.38832 0.70809 2.77931 1.72577 -2.46100 -0.38978 3.11541 -1.04012 0.98919 1.01876 -3.13677 -1.10746 -1.06050 1.06715 3.09646 -1.04583 1.04563 -3.14099 3.11951 -1.07222 1.02435 1.06510 -3.12663 -1.03006 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 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0.00004 -0.00004 0.00001 0.00000 -0.00008 -0.00009 -0.00011 -0.00005 -0.00006 -0.00008 -0.00007 -0.00008 -0.00010 -0.00067 -0.00045 -0.00067 -0.00046 -0.00025 -0.00047 0.00135 0.00144 0.00139 0.00120 0.00129 0.00124 0.00126 0.00135 0.00129 0.00053 0.00057 0.00050 0.00047 0.00051 0.00044 0.00052 0.00056 0.00049 0.00004 0.00001 -0.00010 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00006 0.00002 -0.00005 -0.00001 0.00005 -0.00009 0.00013 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00015 0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00008 -0.00001 -0.00006 0.00013 -0.00004 -0.00001 0.00000 0.00002 0.00012 0.00010 0.00011 -0.00016 -0.00023 0.00003 0.00004 0.00011 0.00007 -0.00019 -0.00001 -0.00013 0.00018 -0.00008 0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00010 0.00010 -0.00002 0.00001 -0.00002 -0.00005 0.00005 0.00004 -0.00014 0.00014 0.00000 0.00006 0.00000 -0.00004 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00023 -0.00018 0.00017 0.00000 -0.00024 0.00017 0.00007 -0.00017 0.00009 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00011 0.00000 -0.00005 -0.00001 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00004 0.00005 -0.00049 -0.00044 -0.00056 0.00045 0.00051 0.00039 0.00071 0.00112 -0.00019 0.00022 -0.00006 -0.00006 0.00006 0.00070 0.00070 0.00082 0.00013 0.00005 0.00010 -0.00063 -0.00071 -0.00067 -0.00042 -0.00050 0.00040 0.00031 0.00030 -0.00015 -0.00001 0.00008 -0.00020 0.00024 -0.00026 0.00020 0.00000 -0.00009 0.00019 -0.00027 -0.00008 0.00016 0.00007 0.00032 -0.00029 -0.00015 -0.00029 -0.00015 -0.00009 0.00016 -0.00016 0.00010 0.00001 0.00007 0.00006 0.00004 0.00010 0.00008 -0.00004 0.00002 0.00000 -0.00015 -0.00018 -0.00018 -0.00011 -0.00014 -0.00014 -0.00016 -0.00018 -0.00019 -0.00016 0.00015 -0.00019 0.00026 0.00058 0.00023 0.00131 0.00134 0.00127 0.00110 0.00113 0.00106 0.00116 0.00120 0.00113 0.00059 0.00065 0.00058 0.00056 0.00062 0.00055 0.00064 0.00070 0.00063 2.78884 2.78660 2.72640 2.59638 1.93015 2.78920 2.78871 2.60234 2.58059 2.60084 2.61651 2.58115 2.61424 2.58400 2.90554 2.88870 2.07000 2.90818 2.06571 2.06600 2.06565 2.06938 2.91280 2.09533 2.08145 2.91425 2.08153 2.09537 2.08314 2.10053 2.10075 2.08341 2.85336 2.93893 2.08901 2.08633 2.91598 2.09266 2.09134 2.09060 2.09066 2.08911 1.92317 2.16636 2.10297 2.00964 2.00425 2.13814 2.13957 1.99769 2.00099 2.01157 2.09821 2.05743 1.99352 2.02767 2.05560 2.04005 2.05629 2.05153 2.07271 2.00856 2.05884 2.05693 2.07515 2.04615 1.99521 2.07310 2.01602 2.19405 1.90902 1.90280 1.88807 1.90892 1.94772 1.90675 1.90759 1.89008 1.90379 1.94659 1.90886 1.90643 2.05380 2.05105 2.17833 1.94171 1.83863 1.91470 1.93857 1.91616 1.91266 1.94234 1.91552 1.83900 1.91456 1.93850 1.91263 2.18373 2.04556 2.05355 1.94883 1.89939 1.89962 1.89916 1.91415 1.90214 1.95508 1.90211 1.89526 1.91921 1.92181 1.86810 1.93642 1.93973 1.94091 1.88013 1.88241 1.88170 -1.02705 -3.12928 1.09660 1.02825 -1.09435 3.13096 1.55721 2.77952 -0.97817 -1.68792 -0.46561 2.05988 -0.03801 3.09769 -3.08106 0.05464 -0.93697 1.14961 -3.06185 2.15263 -2.04397 0.02775 0.93699 3.06087 -1.14926 -2.15256 -0.02869 2.04437 -3.12467 0.01712 -0.03908 3.10271 3.13412 -0.00092 3.14106 -0.00075 -3.13258 0.00265 -0.00297 3.10931 -3.14134 0.00047 0.00156 -3.11060 -0.01372 -2.52004 2.51038 0.00406 2.44801 -0.06327 -0.05553 -2.56681 -2.54675 -0.02647 0.00601 2.52629 0.96013 3.00235 -1.16267 -1.12268 0.91954 3.03771 3.04867 -1.19230 0.92587 -0.96193 1.16124 -3.00495 -3.05132 -0.92815 1.18884 1.12119 -3.03883 -0.92183 -1.38849 0.70824 2.77912 1.72604 -2.46042 -0.38955 3.11672 -1.03877 0.99046 1.01986 -3.13563 -1.10640 -1.05934 1.06835 3.09758 -1.04523 1.04628 -3.14041 3.12008 -1.07160 1.02490 1.06574 -3.12593 -1.02943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.004985 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 14 15 7 10 25 11 12 13 10 13 10 16 13 16 8 9 20 9 21 22 23 24 14 26 27 15 28 29 30 31 32 33 17 18 34 35 19 36 37 38 39 40 1.4758 1.4746 1.4428 1.374 1.0214 1.476 1.4757 1.3771 1.3656 1.3763 1.3846 1.3659 1.3834 1.3674 1.5376 1.5286 1.0954 1.539 1.0931 1.0933 1.0931 1.0951 1.5414 1.1088 1.1015 1.5422 1.1015 1.1088 1.1024 1.1116 1.1117 1.1025 1.5099 1.5553 1.1054 1.104 1.5431 1.1074 1.1067 1.1063 1.1063 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 7 7 10 11 11 12 10 10 13 2 2 2 8 9 7 7 9 9 21 7 7 8 8 23 2 2 4 3 3 3 14 14 26 3 3 3 15 15 28 3 3 4 1 1 1 11 11 30 1 1 1 12 12 32 5 5 6 16 16 16 18 18 34 17 17 17 19 19 36 18 18 18 38 38 39 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 10 25 25 12 13 13 13 16 16 8 9 20 20 20 21 22 21 22 22 23 24 23 24 24 4 5 5 14 26 27 26 27 27 15 28 29 28 29 29 4 6 6 11 30 31 30 31 31 12 32 33 32 33 33 6 17 17 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 110.1942 124.123 120.4865 115.144 114.8386 122.4987 122.5902 114.4602 114.6484 115.2531 120.212 117.8765 114.2141 116.186 117.7909 116.8844 117.8147 117.5377 118.7535 115.0927 117.9635 117.8609 118.8874 117.2401 114.3146 118.7799 115.5103 125.7087 109.3802 109.0235 108.1774 109.3719 111.6018 109.2427 109.2981 108.2931 109.0803 111.5347 109.3668 109.2282 117.6824 117.5086 124.8091 111.2485 105.3459 109.7067 111.0699 109.7907 109.5877 111.2869 109.7522 105.3664 109.6976 111.0664 109.5855 125.1203 117.1888 117.67 111.65 108.8275 108.8539 108.8042 109.6689 108.9943 112.0126 108.9843 108.5903 109.963 110.1129 107.037 110.9426 111.1381 111.2091 107.7241 107.8549 107.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 10 10 10 25 25 25 7 7 25 25 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 13 13 10 10 16 16 10 10 16 16 13 13 2 2 20 20 2 2 20 20 21 21 22 22 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 5 6 6 6 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 13 13 10 10 16 16 13 13 16 16 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 30 31 12 32 33 8 9 20 8 9 20 4 5 4 5 14 26 27 14 26 27 15 28 29 15 28 29 4 6 4 6 2 5 3 6 2 4 6 17 3 4 5 17 21 22 21 22 23 24 23 24 23 24 23 24 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 38 39 40 38 39 40 38 39 -58.848 -179.2924 62.8311 58.914 -62.704 179.3879 89.2497 159.2798 -56.0131 -96.7369 -26.7068 118.0003 -2.2183 177.4204 -176.5203 3.1184 -53.681 65.8714 -175.4347 123.2968 -117.1508 1.5431 53.6782 175.3716 -65.8533 -123.2965 -1.6031 117.172 -179.0065 1.0096 -2.2619 177.7542 179.5544 -0.044 179.9701 -0.0472 -179.4717 0.1383 -0.1555 178.1387 -179.9852 0.0321 0.078 -178.2087 -0.7813 -144.3969 143.8301 0.2145 140.2777 -3.6161 -3.1649 -147.0587 -145.9129 -1.5261 0.3534 144.7401 55.0107 172.0179 -66.6195 -64.3268 52.6803 174.043 174.6783 -68.3145 53.0481 -55.1057 66.5441 -172.1605 -174.8214 -53.1716 68.1238 64.2487 -174.1015 -52.8061 -79.545 40.5705 159.2428 98.8795 -141.0049 -22.3326 178.5 -59.5942 56.6763 58.3708 -179.7234 -63.4529 -60.7623 61.1434 177.4139 -59.9214 59.9102 -179.9652 178.7348 -61.4336 58.691 61.0257 -179.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.17199999999985 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827195 0.000000 2.861786 4.776103 0.000000 4.591321 2.394404 2.389214 0.000000 6.404817 2.348610 4.157594 2.457734 0.000000 4.595233 4.127255 2.393981 2.447072 2.418226 0.000000 6.898122 1.455317 5.112676 2.867859 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7.795600 9.037377 3.155750 2.545712 3.158398 1.838414 0.000000 8.119813 1.021393 5.568002 3.251908 2.426811 4.613988 2.149466 3.208320 2.763138 2.030648 6.837112 5.991359 4.335396 7.772712 7.060751 3.782534 4.769627 5.229037 6.498472 2.899613 3.300369 4.209779 3.640954 2.571739 0.000000 2.777152 6.642455 2.115374 4.338764 5.734499 3.527047 7.015860 7.576188 8.506004 5.440007 1.108802 2.789780 3.193943 2.176952 3.333775 4.860898 5.715536 6.218522 7.398087 6.635228 7.638008 7.586219 9.100331 9.132443 7.437995 0.000000 3.450319 6.087744 2.099057 3.930797 4.699801 2.284110 6.771872 7.323472 8.229136 4.750339 1.101469 3.410845 2.562221 2.199817 3.869553 3.598601 4.249757 5.009550 6.090517 6.656239 7.171424 7.557168 8.994411 8.663247 6.749440 1.802135 0.000000 3.449812 4.215409 2.100361 2.293683 4.727707 3.940432 3.939030 4.120613 5.240238 3.610033 3.411909 1.101497 2.565949 3.871264 2.199681 4.777263 6.237531 6.995593 8.484536 3.562452 4.370633 3.896573 5.734311 6.048492 5.224722 3.780799 4.191143 0.000000 2.777085 5.655635 2.115913 3.523320 5.748480 4.349760 5.489732 5.860504 6.857884 4.857404 2.790446 1.108821 3.195447 3.334881 2.177577 5.461895 6.765474 7.325121 8.755983 4.913376 6.165009 5.584087 7.253641 7.694516 6.620941 2.635596 3.780585 1.802013 0.000000 2.062555 7.975244 3.424326 5.673969 6.984629 4.697691 8.350531 8.530609 9.719060 6.761545 2.193800 3.879504 4.511897 1.102351 3.342188 6.018261 6.710044 7.589594 8.575515 8.185031 8.326425 8.487473 10.422946 10.271593 8.774346 2.482508 2.611316 4.905644 4.124307 0.000000 2.125969 6.724201 2.769994 4.577845 5.837805 3.841843 7.130726 7.151420 8.399869 5.573946 2.184407 3.311733 3.568517 1.111552 2.693631 5.028129 5.858054 7.000408 8.066401 7.158358 6.799487 7.192893 9.191692 8.864377 7.501795 3.096447 2.500481 4.085385 4.019069 1.808950 0.000000 2.125614 5.806760 2.767083 3.856914 5.847039 4.565598 5.726813 5.417646 6.827651 5.036688 3.308521 2.183970 3.566041 2.693002 1.111666 5.576538 6.829330 7.943638 9.258218 5.695581 5.197020 5.179029 7.479402 7.462759 6.736974 4.016556 4.081446 2.499492 3.096282 3.675152 2.487236 0.000000 2.061928 6.680799 3.423989 4.708475 7.000860 5.671993 6.317682 6.062326 7.409355 6.027550 3.879154 2.194544 4.512251 3.342787 1.102493 6.773866 8.090794 8.999148 10.381097 5.994628 6.127992 5.553829 7.839767 8.227679 7.682910 4.124764 4.904883 2.609845 2.483924 4.114984 3.675376 1.809135 0.000000 7.995399 4.840592 5.599867 4.746811 2.616007 3.284627 6.250877 7.048263 7.241532 3.956324 5.956727 6.887064 4.408134 6.889990 7.686951 2.139871 1.105440 2.179290 2.787730 6.735578 6.648160 7.918742 8.208756 7.004136 4.642578 6.679959 5.153487 6.834976 7.569221 7.494526 6.462432 7.326155 8.713231 0.000000 6.946754 5.637502 4.794054 4.745617 3.338516 2.544715 6.921689 7.707748 8.139104 4.439933 4.741781 6.230288 3.912120 5.681643 6.940005 2.139149 1.104012 2.189441 2.819709 7.207161 7.356647 8.412890 9.073724 8.110061 5.725595 5.397328 3.773700 6.463741 6.815056 6.106957 5.372216 6.720169 8.018989 1.798686 0.000000 7.722948 5.635671 5.187036 4.945837 3.605088 3.213841 6.846389 8.025598 8.136043 4.584934 5.281315 6.512672 4.304069 6.646780 7.635933 2.773469 2.183070 1.107382 2.184983 6.846878 8.005864 8.700293 8.874881 8.212845 5.662815 5.502389 4.491325 6.683482 6.758366 7.074484 6.719356 7.722619 8.607078 3.089404 2.521402 0.000000 8.636629 4.805862 5.897062 4.904669 2.918846 3.790804 6.131724 7.359052 7.207306 4.081379 6.355721 7.098374 4.717666 7.667351 8.276883 2.743962 2.177421 1.106694 2.186388 6.309559 7.327116 8.184927 7.957083 7.097837 4.540123 6.725755 5.665709 6.997649 7.472322 8.266399 7.583646 8.213561 9.212237 2.518292 3.091412 1.780226 0.000000 10.011719 6.811508 7.569040 6.878165 4.690750 5.233643 8.233273 9.258791 9.182070 6.053063 7.705552 8.928876 6.464736 8.805823 9.865828 4.221308 2.830361 2.196654 1.106295 8.588790 8.990461 10.156028 10.039894 8.881971 6.428150 8.188177 6.776901 8.958133 9.413931 9.226618 8.542735 9.658249 10.899036 2.595805 3.188847 3.109289 2.546612 0.000000 9.230962 7.422963 7.027649 6.907837 5.147430 4.829968 8.781116 9.798734 9.930932 6.404872 6.842370 8.468935 6.168079 7.928138 9.331702 4.240035 2.833275 2.199150 1.106326 8.993643 9.552902 10.577250 10.785436 9.799443 7.268182 7.213485 5.826042 8.714134 8.856396 8.170093 7.780381 9.241248 10.389956 3.152278 2.634660 2.550269 3.111847 1.786911 0.000000 10.140605 7.331112 7.660500 7.189567 5.296084 5.508872 8.663325 9.865754 9.736727 6.520639 7.695482 9.005883 6.688951 8.965931 10.083574 4.727861 3.534673 2.199431 1.105510 8.804344 9.771427 10.680608 10.482053 9.579416 7.039834 7.941323 6.797666 9.117044 9.288118 9.304525 8.922302 10.072225 11.080964 3.803942 3.831975 2.533399 2.537413 1.787740 1.787311 0.000000 0.3249138 0.2785868 0.1558870 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 61887 LenC2= 10685 LenP2D= 33619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.85D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -855.455348225774 -855.527281513913 -0.071933288139 -855.778562529697 -0.251281015784 -855.784726556853 -0.006164027156 -855.799967067897 -0.015240511044 -855.801754309733 -0.001787241836 -855.801842464585 -0.000088154852 -855.801851543534 -0.000009078949 -855.801854421638 -0.000002878103 -855.801882605914 -0.000028184277 -855.801883016004 -0.000000410089 -855.801883005790 0.000000010214 -855.801883129765 -0.000000123975 -855.801883144866 -0.000000015100 -855.801883145561 -0.000000000695 -855.801883145706 -0.000000000146 -855.801883145639 0.000000000068 -855.801883146 17 8.517868687909e+02 -4.882189024911e+03 1.730211865032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04224492e-01 8.17742171e-01 -4.71539234e-02 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021198306 -0.003341016 0.001101753 -0.017942663 -0.002642926 -0.005968030 0.002810713 0.002271422 0.021299950 0.004632078 0.000107677 0.000991466 0.001018569 0.007471576 -0.001668300 -0.008303332 -0.000235156 -0.004521105 0.001899757 -0.008832739 0.000211030 -0.007189875 0.007931789 0.011322431 0.002158813 0.007606748 -0.012797576 -0.000995701 -0.013761152 0.000798585 0.007945871 -0.012578724 -0.011439174 0.003093774 0.011095074 -0.013336168 0.017411921 0.003089737 -0.004225155 -0.003720539 -0.007242457 -0.001728099 -0.005712012 0.005041478 -0.002652060 -0.009790069 0.011989972 0.006049119 -0.001101067 0.000562888 0.009270699 -0.000644354 0.000195736 -0.006884128 0.003961695 -0.003812062 -0.003027867 0.009811853 -0.000572290 0.003940238 0.006276448 -0.004976281 0.001720740 -0.005430694 0.002340046 -0.002847887 -0.005833643 0.002110317 -0.001420923 0.005898275 -0.004835082 0.002879673 0.000301087 -0.005045635 -0.000059143 -0.000577372 0.001939734 0.005204787 -0.002966852 0.010135545 0.000956695 0.000741631 -0.009383125 0.002427258 0.000140377 -0.000921450 0.005601789 0.006907598 -0.003854607 -0.000057972 0.006262795 -0.001942695 0.002004565 0.005219227 0.004195431 0.001505492 0.005131266 0.005943569 -0.000909954 -0.002694437 0.001637511 -0.004907113 -0.000336450 0.001937093 -0.004373666 0.000151710 0.000568430 0.001802537 -0.000385865 0.000059013 0.001479813 0.004295281 0.002645968 0.004179241 -0.004111366 -0.004310182 0.003124638 0.002863862 -0.002589176 -0.005048183 0.021299950 0.006338259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.814218514048 -855.814433067751 -0.000214553702 -855.814692911382 -0.000259843632 -855.814690024352 0.000002887030 -855.814694154888 -0.000004130535 -855.814694133552 0.000000021336 -855.814694181921 -0.000000048369 -855.814694183459 -0.000000001539 -855.814694183573 -0.000000000114 -855.814694183564 0.000000000009 -855.814694183548 0.000000000017 -855.814694184 11 8.517607724927e+02 -4.875293284619e+03 1.726789927952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762522 -14.031888 -14.023819 -13.987824 -13.983477 -13.982763 -9.999653 -9.998358 -9.966262 -9.947094 -9.944625 -9.943752 -9.930549 -9.929141 -9.911613 -9.904120 -9.887634 -9.886968 -9.877179 -0.941807 -0.933103 -0.885369 -0.857152 -0.808618 -0.795948 -0.761202 -0.709309 -0.704182 -0.663861 -0.637012 -0.602686 -0.589653 -0.576433 -0.551691 -0.539376 -0.531667 -0.507233 -0.493732 -0.485535 -0.460275 -0.444835 -0.437049 -0.426658 -0.422890 -0.410433 -0.405628 -0.396867 -0.393267 -0.380629 -0.368949 -0.361419 -0.356439 -0.353330 -0.329828 -0.326467 -0.325334 -0.321541 -0.321065 -0.312549 -0.297229 -0.291432 -0.278738 -0.275575 -0.271286 -0.263006 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223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76252 -14.03189 -14.02382 -13.98782 -13.98348 -13.98276 -9.99965 -9.99836 -9.96626 -9.94709 -9.94462 -9.94375 -9.93055 -9.92914 -9.91161 -9.90412 -9.88763 -9.88697 -9.87718 -0.94181 -0.93310 -0.88537 -0.85715 -0.80862 -0.79595 -0.76120 -0.70931 -0.70418 -0.66386 -0.63701 -0.60269 -0.58965 -0.57643 -0.55169 -0.53938 -0.53167 -0.50723 -0.49373 -0.48554 -0.46027 -0.44483 -0.43705 -0.42666 -0.42289 -0.41043 -0.40563 -0.39687 -0.39327 -0.38063 -0.36895 -0.36142 -0.35644 -0.35333 -0.32983 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85935 0.95047 0.90094 1.11847 0.94336 1.33704 0.37029 0.15406 0.47982 1.15909 0.83121 0.82311 0.70035 0.99135 0.96023 1.18292 0.16916 0.07724 0.44714 1.15913 0.83114 0.81595 0.69984 0.95789 0.95913 1.17428 0.08251 0.06954 0.39671 1.15962 0.83044 0.87470 0.72738 0.98108 1.03603 0.95207 0.07826 0.14863 0.33101 1.15971 0.83034 0.88114 0.74438 1.10318 0.91486 0.92624 0.31844 -0.07584 0.31467 1.15969 0.83035 0.88022 0.73763 0.94480 1.08439 0.92057 -0.00352 0.26427 0.30502 1.17422 0.81443 0.73882 0.46678 0.91253 0.79325 0.92398 0.10957 0.00549 0.17317 1.17426 0.81442 0.73756 0.57914 0.87276 0.89980 0.89752 0.13907 0.17082 0.17239 1.17422 0.81440 0.73080 0.60557 0.88376 0.87972 0.91750 0.15869 0.15530 0.21594 1.17440 0.81425 0.78370 0.23613 0.88107 0.87763 0.78450 0.21942 0.02282 0.19181 1.17428 0.81421 0.73315 0.62550 0.91577 0.80733 0.92858 0.10194 0.11139 0.16019 1.17428 0.81420 0.73298 0.62535 0.86299 0.87272 0.91568 0.07481 0.14792 0.15035 1.17439 0.81427 0.78068 0.23117 0.86748 0.88428 0.79055 -0.00430 0.15870 0.18364 1.17442 0.81418 0.74625 0.60073 0.83536 0.83400 0.91504 0.10898 0.12333 0.14863 1.17442 0.81418 0.74613 0.60071 0.89253 0.76000 0.93194 0.14118 0.08127 0.15789 1.17452 0.81399 0.78562 0.33851 0.87842 0.90368 0.73083 0.08920 0.02418 0.21070 1.17426 0.81413 0.72668 0.66108 0.90580 0.88949 0.88678 0.12275 0.13334 0.13571 1.17432 0.81430 0.72746 0.60636 0.88631 0.89203 0.86775 0.13285 0.12833 0.13641 1.17426 0.81438 0.72593 0.68122 0.89763 0.88742 0.91503 0.19310 0.17367 0.22237 0.51590 0.22004 0.51112 0.24727 0.51350 0.24633 0.51286 0.24887 0.51219 0.24987 0.48981 0.18459 0.51184 0.26795 0.50323 0.22423 0.50408 0.22726 0.51176 0.26756 0.51521 0.26513 0.51229 0.28977 0.51229 0.29076 0.51526 0.26619 0.50993 0.28012 0.51118 0.27486 0.51377 0.27394 0.51291 0.26618 0.51089 0.27747 0.51100 0.27751 0.51112 0.26999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.246230 -0.341816 -0.146131 -0.119214 -0.117121 -0.123426 -0.112227 -0.457733 -0.535903 0.014280 -0.372334 -0.371285 0.119149 -0.300912 -0.300249 0.050339 -0.450013 -0.366120 -0.685020 0.264059 0.241611 0.240168 0.238270 0.237942 0.325604 0.220211 0.272537 0.268660 0.220679 0.219657 0.197939 0.196945 0.218547 0.209954 0.213953 0.212294 0.220907 0.211650 0.211488 0.218891 0.00000 2.51238246e-01 7.29687678e-01 -1.47529463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6386 1.8547 -0.3750 1.9971 -120.4723 -100.9513 -112.9435 1.0437 1.0145 -1.5920 -9.0166 10.5044 -1.4878 1.0437 1.0145 -1.5920 88.3801 37.5447 6.6439 1.7426 33.5522 -3.5552 -4.2036 5.4291 -6.4581 2.8809 -5224.8770 -4134.0488 -307.3318 20.2799 77.5527 201.1070 -104.1273 38.9459 -22.3633 -1364.3148 -823.4428 -756.7572 -1.4268 8.3743 31.2727 0 -855.8146942 3.862E-9 1.926E-5 -6.7036108,7.809768,-1.1061572,0.7759951,0.7542454,-1.183641 C01 [X(C13H21N5O1)] 0.2512382 0.7296877 -0.1475295 @ -0.000028707 0.000006278 0.000001518 -0.000018234 0.000029476 -0.000017943 -0.000005165 0.000022591 0.000011928 -0.000026938 -0.000016267 0.000005542 -0.000030197 -0.000009621 0.000020807 -0.000011385 -0.000003517 0.000009417 0.000017352 -0.000067132 0.000058162 0.000040664 0.000000732 -0.000046774 -0.000013353 0.000052685 -0.000004399 0.000002401 -0.000010738 -0.000034892 -0.000002448 -0.000030226 -0.000023397 0.000004236 0.000004170 -0.000015190 0.000026450 0.000004785 -0.000001301 0.000015515 -0.000010115 -0.000004145 0.000006674 -0.000001335 0.000002909 0.000055454 0.000051773 -0.000010685 0.000046133 -0.000027302 -0.000073048 -0.000019361 0.000000649 0.000034090 0.000003030 0.000007736 -0.000003962 -0.000009975 0.000017847 0.000000664 -0.000018658 -0.000003800 0.000014396 -0.000012282 -0.000004470 0.000025566 0.000003648 -0.000004006 -0.000001626 -0.000003652 -0.000013542 0.000011855 0.000002951 -0.000005560 0.000005476 -0.000002011 0.000012644 0.000001133 -0.000010211 0.000007373 0.000010088 -0.000003798 -0.000000150 0.000009751 0.000003803 -0.000006616 0.000002805 -0.000000586 -0.000000230 0.000001937 0.000002850 0.000000322 0.000000543 0.000002203 -0.000002601 0.000005500 0.000000039 -0.000001512 0.000006011 -0.000006904 -0.000000698 0.000013715 -0.000012605 0.000000136 0.000012583 -0.000002332 0.000006750 -0.000005168 0.000002380 -0.000003334 -0.000005430 0.000002334 -0.000005846 -0.000002081 0.000000245 -0.000003264 -0.000008251 0.000000440 0.000005937 -0.000008106 242.17199999999985 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000192460 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26806.inp" -scrdir="/scratch/" chk=000192460-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 000192460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000059 0.084331 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.9278752422 232 540 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.17199999999985 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194326 0.000000 2.866793 4.711598 0.000000 4.923195 2.357797 2.356212 0.000000 6.822226 2.333113 4.123676 2.447261 0.000000 4.916953 4.106910 2.360092 2.445794 2.425771 0.000000 7.231864 1.442801 5.057068 2.841157 3.700871 5.082172 0.000000 7.218651 2.584283 5.522160 3.563049 4.660453 5.836228 1.537596 0.000000 8.507906 2.545687 6.510932 4.311234 4.853730 6.489220 1.528560 1.538962 0.000000 6.201724 1.373951 3.567658 1.365590 1.384589 2.733582 2.488671 3.455927 3.816926 0.000000 2.490492 6.052821 1.475967 3.736625 5.065447 2.809213 6.509297 6.962873 7.965683 4.807301 0.000000 2.490751 5.017541 1.475735 2.811897 5.079572 3.741888 4.934859 5.169194 6.288723 4.176287 2.487205 0.000000 4.151713 3.575076 1.377096 1.376336 2.746621 1.383402 4.214522 4.869074 5.677832 2.305558 2.501794 2.502680 0.000000 1.475770 6.946010 2.462564 4.650412 6.112199 3.955560 7.277683 7.429049 8.629352 5.775861 1.541386 2.898170 3.571529 0.000000 1.474600 6.090321 2.461764 3.966217 6.123150 4.646099 5.952392 5.832074 7.155725 5.276433 2.896746 1.542158 3.571575 2.419666 0.000000 6.204039 3.555198 3.580054 2.754482 1.365912 1.367366 4.801352 5.676542 6.073133 2.315225 4.176046 4.825640 2.323249 5.270861 5.784944 0.000000 7.272683 4.788443 4.822940 4.263982 2.455640 2.463113 6.137211 7.031060 7.303229 3.701347 5.081731 6.179178 3.710381 6.143760 7.054295 1.509887 0.000000 8.191763 5.360291 5.607726 5.026831 3.203230 3.389358 6.690380 7.818254 7.860304 4.408292 5.829458 6.936569 4.542653 7.093948 8.004455 2.536031 1.555293 0.000000 9.417553 6.750656 6.986162 6.526923 4.575004 4.730584 8.124259 9.221140 9.209200 5.862862 7.024229 8.368338 5.981985 8.207662 9.353633 3.907659 2.568859 1.543069 0.000000 6.983871 2.139619 4.833628 2.855149 4.120882 5.166529 1.095391 2.247348 2.257812 2.848148 6.288356 4.557476 4.169336 7.137925 5.717019 5.071254 6.455988 6.859773 8.349260 0.000000 7.128919 2.771319 5.530247 3.649031 4.498666 5.666241 2.253701 1.093116 2.262484 3.460102 6.893153 5.321955 4.825246 7.232906 5.799479 5.460191 6.741412 7.700960 9.033803 3.129014 0.000000 6.966985 3.484796 5.613171 3.973118 5.490403 6.342256 2.264559 1.093277 2.276483 4.191650 7.045589 4.975092 5.213970 7.392749 5.516588 6.384593 7.808078 8.597196 10.045229 2.531169 1.844935 0.000000 9.096760 3.439199 7.183531 5.073975 5.767939 7.336695 2.257948 2.277851 1.093099 4.692509 8.655709 6.812657 6.449694 9.336963 7.709671 6.974873 8.220409 8.664390 10.029251 2.552407 3.163758 2.592944 0.000000 9.196358 2.733149 7.106408 4.820261 4.847159 6.759935 2.258352 2.260603 1.095065 4.060215 8.518883 7.051851 6.133650 9.190087 7.888437 6.147295 7.226331 7.795600 9.037377 3.155751 2.545712 3.158398 1.838415 0.000000 8.119813 1.021393 5.568002 3.251908 2.426811 4.613988 2.149466 3.208320 2.763138 2.030648 6.837113 5.991359 4.335395 7.772713 7.060752 3.782534 4.769627 5.229037 6.498472 2.899613 3.300369 4.209779 3.640954 2.571739 0.000000 2.777153 6.642455 2.115374 4.338764 5.734499 3.527046 7.015860 7.576187 8.506005 5.440007 1.108801 2.789780 3.193943 2.176952 3.333776 4.860897 5.715535 6.218522 7.398087 6.635228 7.638008 7.586219 9.100330 9.132442 7.437994 0.000000 3.450320 6.087743 2.099057 3.930797 4.699800 2.284109 6.771872 7.323472 8.229136 4.750339 1.101469 3.410844 2.562221 2.199818 3.869553 3.598600 4.249757 5.009550 6.090517 6.656238 7.171424 7.557168 8.994410 8.663246 6.749440 1.802135 0.000000 3.449812 4.215409 2.100361 2.293683 4.727707 3.940433 3.939031 4.120613 5.240238 3.610033 3.411910 1.101497 2.565949 3.871264 2.199681 4.777262 6.237531 6.995594 8.484536 3.562452 4.370633 3.896572 5.734311 6.048492 5.224722 3.780799 4.191143 0.000000 2.777085 5.655635 2.115912 3.523320 5.748479 4.349760 5.489732 5.860504 6.857885 4.857405 2.790445 1.108822 3.195447 3.334880 2.177578 5.461894 6.765473 7.325120 8.755983 4.913376 6.165010 5.584088 7.253640 7.694516 6.620941 2.635596 3.780584 1.802013 0.000000 2.062556 7.975244 3.424326 5.673969 6.984629 4.697691 8.350532 8.530609 9.719060 6.761545 2.193799 3.879504 4.511897 1.102351 3.342188 6.018260 6.710043 7.589594 8.575515 8.185031 8.326425 8.487473 10.422946 10.271592 8.774346 2.482508 2.611316 4.905644 4.124307 0.000000 2.125970 6.724201 2.769995 4.577846 5.837805 3.841843 7.130727 7.151420 8.399870 5.573946 2.184407 3.311733 3.568518 1.111552 2.693631 5.028128 5.858054 7.000408 8.066401 7.158358 6.799488 7.192893 9.191692 8.864377 7.501796 3.096447 2.500481 4.085385 4.019069 1.808950 0.000000 2.125614 5.806760 2.767083 3.856914 5.847038 4.565598 5.726814 5.417646 6.827652 5.036688 3.308521 2.183970 3.566041 2.693001 1.111666 5.576538 6.829329 7.943637 9.258217 5.695581 5.197020 5.179029 7.479402 7.462758 6.736974 4.016556 4.081446 2.499492 3.096282 3.675152 2.487236 0.000000 2.061928 6.680798 3.423989 4.708476 7.000860 5.671994 6.317682 6.062326 7.409355 6.027550 3.879155 2.194545 4.512252 3.342787 1.102493 6.773866 8.090794 8.999148 10.381097 5.994628 6.127992 5.553829 7.839766 8.227679 7.682910 4.124765 4.904883 2.609845 2.483924 4.114985 3.675377 1.809136 0.000000 7.995399 4.840592 5.599867 4.746811 2.616008 3.284627 6.250878 7.048263 7.241532 3.956324 5.956727 6.887064 4.408134 6.889991 7.686952 2.139872 1.105441 2.179289 2.787729 6.735578 6.648160 7.918743 8.208756 7.004136 4.642578 6.679959 5.153487 6.834977 7.569221 7.494526 6.462433 7.326155 8.713231 0.000000 6.946755 5.637503 4.794055 4.745617 3.338517 2.544715 6.921690 7.707748 8.139104 4.439933 4.741782 6.230288 3.912120 5.681643 6.940005 2.139150 1.104012 2.189441 2.819709 7.207161 7.356647 8.412891 9.073724 8.110061 5.725595 5.397328 3.773700 6.463741 6.815056 6.106956 5.372215 6.720168 8.018989 1.798686 0.000000 7.722948 5.635672 5.187037 4.945837 3.605088 3.213841 6.846389 8.025598 8.136043 4.584934 5.281315 6.512672 4.304069 6.646780 7.635933 2.773469 2.183071 1.107383 2.184983 6.846878 8.005865 8.700293 8.874881 8.212845 5.662815 5.502389 4.491325 6.683483 6.758365 7.074484 6.719356 7.722618 8.607078 3.089404 2.521403 0.000000 8.636629 4.805862 5.897062 4.904668 2.918845 3.790803 6.131724 7.359052 7.207305 4.081379 6.355721 7.098373 4.717665 7.667351 8.276883 2.743962 2.177421 1.106695 2.186388 6.309559 7.327115 8.184927 7.957083 7.097836 4.540122 6.725754 5.665709 6.997648 7.472321 8.266398 7.583646 8.213561 9.212237 2.518292 3.091413 1.780226 0.000000 10.011720 6.811509 7.569041 6.878165 4.690750 5.233644 8.233274 9.258791 9.182070 6.053063 7.705553 8.928876 6.464737 8.805824 9.865829 4.221309 2.830361 2.196654 1.106295 8.588791 8.990462 10.156028 10.039895 8.881972 6.428151 8.188176 6.776902 8.958134 9.413932 9.226618 8.542735 9.658249 10.899037 2.595805 3.188847 3.109290 2.546612 0.000000 9.230962 7.422963 7.027650 6.907837 5.147430 4.829967 8.781116 9.798733 9.930932 6.404872 6.842370 8.468935 6.168079 7.928138 9.331702 4.240035 2.833275 2.199150 1.106325 8.993642 9.552902 10.577249 10.785436 9.799442 7.268181 7.213485 5.826042 8.714134 8.856396 8.170093 7.780381 9.241248 10.389956 3.152278 2.634661 2.550269 3.111846 1.786911 0.000000 10.140605 7.331113 7.660500 7.189567 5.296084 5.508871 8.663325 9.865754 9.736727 6.520639 7.695483 9.005883 6.688951 8.965931 10.083575 4.727861 3.534674 2.199431 1.105511 8.804344 9.771427 10.680608 10.482053 9.579417 7.039835 7.941322 6.797666 9.117045 9.288118 9.304524 8.922302 10.072225 11.080964 3.803942 3.831976 2.533400 2.537414 1.787741 1.787310 0.000000 C13H21N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.17199999999985 AuxInfo=1/0/N:19,18,17,8,9,11,12,14,15,7,16,10,13,2,5,6,4,3,1/E:(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:40ONNN2N2N2CCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s4s5;s3;s3;s3s4s6;s1s11;s1s12;s5s6;s16;s17;s18;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249138 0.2785868 0.1558870 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= 12246 NPrTT= 61887 LenC2= 10685 LenP2D= 33619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.85D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -855.480455958082 -855.554572163377 -0.074116205295 -855.791280692391 -0.236708529014 -855.797037367848 -0.005756675458 -855.812875112745 -0.015837744897 -855.814457316623 -0.001582203878 -855.814576355196 -0.000119038573 -855.814592318788 -0.000015963592 -855.814594917979 -0.000002599191 -855.814600312852 -0.000005394873 -855.814600660275 -0.000000347423 -855.814600648010 0.000000012265 -855.814600774808 -0.000000126798 -855.814600783689 -0.000000008880 -855.814600783961 -0.000000000272 -855.814600784020 -0.000000000060 -855.814600783993 0.000000000027 -855.814600784 17 8.517613099886e+02 -4.875294495413e+03 1.726790709399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606214. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.20D+02 9.80D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.15D+02 2.10D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.92D-01 3.93D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.40D-04 8.62D-04. 70 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.02D-08 6.42D-06. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.07D-12 7.40D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.56D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.378 -3.846 223.206 8.323 0.862 120.361 357.235 -31.417 369.025 30.498 0.243 202.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3045.200S 2017-10-19T02:45:41.000+02:00 -18.76250 -14.03185 -14.02380 -13.98782 -13.98347 -13.98275 -9.99963 -9.99835 -9.96625 -9.94709 -9.94462 -9.94375 -9.93054 -9.92914 -9.91161 -9.90412 -9.88763 -9.88697 -9.87717 -0.94180 -0.93310 -0.88536 -0.85714 -0.80861 -0.79594 -0.76120 -0.70931 -0.70418 -0.66385 -0.63701 -0.60268 -0.58965 -0.57643 -0.55169 -0.53937 -0.53166 -0.50723 -0.49373 -0.48553 -0.46027 -0.44483 -0.43705 -0.42666 -0.42288 -0.41043 -0.40562 -0.39686 -0.39326 -0.38062 -0.36894 -0.36141 -0.35644 -0.35333 -0.32983 -0.32646 -0.32533 -0.32153 -0.32106 -0.31254 -0.29722 -0.29143 -0.27873 -0.27557 -0.27129 -0.26300 -0.25898 -0.21736 -0.20162 -0.19907 -0.19727 -0.18412 -0.04787 -0.03116 0.04937 0.06134 0.07797 0.08649 0.09049 0.09343 0.09613 0.09871 0.10325 0.10520 0.11169 0.11789 0.11970 0.12422 0.12693 0.13336 0.14757 0.14895 0.15001 0.16667 0.17036 0.17137 0.17995 0.18077 0.18334 0.18617 0.19441 0.20012 0.20320 0.21189 0.21327 0.21625 0.21834 0.22321 0.23027 0.23424 0.23683 0.24288 0.25884 0.25984 0.26852 0.27559 0.27588 0.28016 0.28442 0.29066 0.29681 0.29815 0.30045 0.31034 0.31397 0.31698 0.32454 0.33235 0.33481 0.33788 0.34964 0.35117 0.35980 0.36347 0.37778 0.39085 0.39204 0.39779 0.40243 0.40999 0.41567 0.42437 0.43446 0.44574 0.45060 0.45468 0.46361 0.47134 0.47505 0.49286 0.50786 0.51246 0.52523 0.55018 0.55992 0.56995 0.60523 0.61567 0.63821 0.65685 0.68231 0.69779 0.71029 0.73425 0.74025 0.76975 0.79791 0.80518 0.81051 0.84764 0.86227 0.86891 0.87867 0.88281 0.88887 0.90387 0.91049 0.91811 0.93701 0.96171 0.97215 0.98613 1.00397 1.00699 1.01573 1.05558 1.05694 1.06017 1.07233 1.08634 1.10230 1.10776 1.10949 1.12806 1.12948 1.14336 1.14705 1.17097 1.18625 1.18801 1.22149 1.24050 1.24365 1.26502 1.27473 1.30713 1.35419 1.40962 1.43356 1.46008 1.48362 1.53772 1.56062 1.68942 22.42608 22.44010 22.46199 22.47374 22.48551 22.54486 22.58002 22.58544 22.60203 22.61118 22.64550 22.65535 22.68002 31.48094 31.50139 31.53294 31.57740 31.59229 41.51642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.246239 -0.341712 -0.146395 -0.119370 -0.117344 -0.123704 -0.112184 -0.457730 -0.535882 0.014138 -0.372308 -0.371336 0.119953 -0.300898 -0.300235 0.050753 -0.450151 -0.366213 -0.684862 0.264022 0.241621 0.240160 0.238266 0.237942 0.325575 0.220182 0.272540 0.268645 0.220663 0.219656 0.197905 0.196931 0.218547 0.209950 0.213967 0.212294 0.220923 0.211611 0.211452 0.218864 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 O N N N N N C C C C C C C C C C C C C -0.246239 -0.016137 -0.146395 -0.119370 -0.117344 -0.123704 0.151838 0.024051 -0.059674 0.014138 0.120414 0.117973 0.119953 0.116663 0.115244 0.050753 -0.026233 0.067004 -0.042935 0.00000 -4.53104768e-02 7.69622788e-01 1.51836471e-01 2.20378385e+02 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