Gaussian 09 GINC-KIMIK2021 CBGUSER 000244891 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11003.inp" -scrdir="/scratch/" chk=000244891.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244891 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 5 3 10 11 4 5 6 9 19 20 7 12 13 8 21 22 14 23 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 37 18 38 18 39 40 41 42 43 1.2099 1.5037 1.4964 1.4958 1.5603 1.5704 1.5302 1.525 1.1097 1.1085 1.5169 1.4019 1.407 1.5335 1.1084 1.1108 1.5337 1.1074 1.1105 1.0951 1.0995 1.0966 1.1003 1.1043 1.1007 1.1025 1.1019 1.1001 1.3997 1.0886 1.3953 1.0931 1.5268 1.1077 1.1076 1.3961 1.0888 1.3991 1.0887 1.0965 1.0957 1.0962 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 3 3 10 2 2 2 4 4 5 3 3 3 9 9 19 1 1 3 3 3 12 5 5 5 8 8 21 7 7 7 14 14 23 4 4 4 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 6 6 15 6 6 16 8 8 8 17 17 36 12 12 18 13 13 18 14 14 14 40 40 41 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 11 11 4 5 6 5 6 6 9 19 20 19 20 20 3 7 7 12 13 13 8 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 37 36 37 37 18 38 38 18 39 39 40 41 42 41 42 42 16 43 43 113.2629 112.3086 109.019 109.4728 111.3889 109.5133 108.3397 108.5676 109.5052 115.1139 108.4106 109.0001 108.6102 108.7719 106.6036 120.9008 120.9247 118.1565 121.8975 119.3434 118.7469 111.5962 111.2137 108.3776 110.1891 109.6811 105.583 111.5985 109.9404 109.4479 110.2039 110.3857 105.0618 111.0177 111.6163 111.7012 107.7227 107.5049 107.0558 110.4876 114.206 108.2957 107.7119 107.2554 108.6546 108.2211 114.3992 110.2087 107.8907 106.9039 108.9281 120.4358 121.4768 118.084 120.6996 119.4111 119.8833 111.4398 109.9846 110.0531 109.635 109.6908 105.886 120.4438 119.5521 120.0038 120.1925 119.8371 119.9702 111.6109 111.2248 111.6862 107.4031 107.2567 107.4222 119.4748 120.3132 120.2114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 3 19 19 19 20 20 20 1 1 1 3 3 3 3 3 13 13 3 3 12 12 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 34 34 6 6 35 35 8 8 8 36 36 36 37 37 37 12 12 38 38 13 13 39 39 2 2 2 2 2 2 2 2 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 5 6 4 5 6 28 29 30 28 29 30 31 32 33 31 32 33 9 19 20 9 19 20 9 19 20 1 7 1 7 1 7 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 15 34 15 34 16 35 16 35 14 23 24 14 23 24 14 23 24 17 36 37 17 36 37 17 36 37 18 38 18 38 18 39 18 39 40 41 42 40 41 42 40 41 42 16 43 16 43 15 43 15 43 -173.8707 66.3331 -54.9483 62.0868 -57.7093 -178.9907 54.6815 -66.9226 171.879 -179.4993 58.8966 -62.3018 -172.785 66.9196 -56.2097 60.8459 -59.4495 177.4212 50.6264 172.4617 -71.8719 172.2764 -65.8882 49.7781 -68.8798 52.9556 168.622 -27.7916 150.6813 -148.2564 30.2166 93.4945 -88.0326 138.6922 -42.5937 -101.8271 76.887 16.2801 -165.0058 -167.2865 -47.0861 72.7326 70.986 -168.8136 -48.995 -44.6659 75.5344 -164.6469 -23.829 -147.3199 97.0475 157.6985 34.2075 -81.4251 177.8859 -2.7938 -0.8356 178.4847 -177.9226 2.9695 0.8322 -178.2757 175.5621 -61.8386 53.0756 -60.3681 62.2311 177.1454 55.4491 178.0483 -67.0375 179.5646 -58.6358 57.6471 57.1164 178.916 -64.8011 -58.4881 63.3115 179.5944 0.2236 -179.9712 -179.1193 0.6859 -0.2128 179.9256 178.8909 -0.9707 59.7277 179.6595 -60.3334 -62.2742 57.6576 177.6648 -178.1455 -58.2136 61.7935 0.4077 -179.8725 -179.3967 0.3231 -0.4123 179.8676 179.4492 -0.2709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11534 LenP2D= 37075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00321 0.00324 0.00355 0.00410 0.00420 0.00427 0.00584 0.00702 0.01194 0.01562 0.01919 0.02049 0.02065 0.02094 0.02110 0.02118 0.02125 0.02134 0.02135 0.02584 0.02786 0.03483 0.03528 0.03654 0.03876 0.04745 0.04818 0.04836 0.05305 0.05489 0.05512 0.05565 0.05714 0.06532 0.06742 0.06849 0.07343 0.07371 0.07630 0.08319 0.08338 0.08772 0.09172 0.09554 0.12157 0.12200 0.12646 0.13049 0.15005 0.15705 0.15913 0.15984 0.15997 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16025 0.16041 0.16072 0.16146 0.16273 0.18717 0.20034 0.21031 0.21501 0.21918 0.21991 0.22024 0.22220 0.22677 0.23315 0.24213 0.24812 0.26807 0.28557 0.28920 0.29071 0.29583 0.29863 0.29993 0.31550 0.32075 0.32496 0.32519 0.32596 0.32685 0.32760 0.32839 0.32849 0.32874 0.32926 0.33196 0.33321 0.33445 0.33484 0.33581 0.33754 0.33805 0.33921 0.34081 0.34120 0.34193 0.34297 0.34370 0.34845 0.34956 0.34981 0.35084 0.35433 0.35883 0.38427 0.41593 0.42258 0.45191 0.45812 0.46011 0.49699 0.80356 RFO step: Lambda=-1.41001589D-07. 1 2 0.00068302 0.00000037 0.00000030 0.00000004 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 R43 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 A77 A78 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 2.38108 2.81820 2.80614 2.79350 2.99510 2.99297 2.93315 2.91254 2.08744 2.09343 2.90927 2.68043 2.68653 2.91657 2.08967 2.10194 2.91959 2.09679 2.08934 2.09024 2.08483 2.08412 2.08079 2.09608 2.09258 2.08952 2.10539 2.08395 2.67291 2.06861 2.66499 2.06749 2.91757 2.09666 2.09678 2.66759 2.07110 2.67361 2.07129 2.09029 2.08894 2.09079 2.07065 2.05001 2.02735 1.93133 1.91490 1.95566 1.90896 1.85801 1.90369 1.92156 2.03407 1.88026 1.89094 1.89718 1.89996 1.85327 2.09710 2.08918 2.09474 2.14781 2.07619 2.05917 1.97997 1.92961 1.86503 1.93558 1.90532 1.84159 1.96384 1.90997 1.90310 1.91022 1.92467 1.84843 1.91383 1.94352 1.94775 1.89477 1.87807 1.88390 1.92698 1.96905 1.89271 1.89156 1.88185 1.89963 1.88894 1.97800 1.94288 1.88013 1.87266 1.89732 2.11223 2.10603 2.06454 2.11358 2.06706 2.10163 1.96457 1.90636 1.91340 1.91080 1.91072 1.85475 2.10105 2.08652 2.09555 2.10046 2.08741 2.09529 1.93665 1.94614 1.93678 1.88241 1.87736 1.88178 2.07946 2.10121 2.10238 -2.98302 1.24027 -0.89555 0.95659 -1.10331 3.04405 0.74537 -1.37403 2.80357 3.12990 1.01049 -1.09509 -2.98751 1.21154 -0.93361 0.90045 -1.18369 2.95435 0.88705 3.02353 -1.26169 3.00669 -1.14002 0.85795 -1.20364 0.93283 2.93081 -0.32205 2.74873 -2.41549 0.65530 1.80659 -1.40581 2.35421 -0.79397 -1.83461 1.30038 0.19811 -2.95007 -2.97477 -0.87738 1.22917 1.18080 -3.00499 -0.89844 -0.83071 1.26669 -2.90995 -0.44114 -2.62813 1.65943 2.77094 0.58395 -1.41167 3.10833 -0.06358 -0.02673 3.08455 -3.10864 0.07881 0.02670 -3.06904 3.03434 -1.12124 0.89318 -1.06506 1.06255 3.07697 0.95674 3.08435 -1.18442 3.11919 -1.03771 0.98802 0.99172 3.11801 -1.13945 -1.03501 1.09127 3.11700 0.00532 3.13511 -3.10666 0.02313 -0.00521 -3.13839 3.08962 -0.04356 1.04267 3.14150 -1.04357 -1.08110 1.01773 3.11585 -3.10783 -1.00900 1.08912 0.01675 3.14037 -3.11298 0.01064 -0.01680 -3.14041 3.11634 -0.00727 0.00008 0.00007 0.00000 0.00003 0.00009 -0.00013 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00034 -0.00046 -0.00046 -0.00051 -0.00012 -0.00012 -0.00017 -0.00018 -0.00018 -0.00023 0.00043 0.00061 0.00011 0.00029 0.00034 0.00052 -0.00045 -0.00041 -0.00054 -0.00050 -0.00056 -0.00052 0.00141 0.00144 0.00136 0.00139 0.00142 0.00134 0.00149 0.00152 0.00144 0.00027 0.00029 0.00031 0.00007 0.00010 0.00012 0.00002 -0.00003 -0.00002 -0.00007 -0.00003 -0.00012 0.00001 -0.00008 0.00036 0.00037 0.00039 0.00041 0.00041 0.00043 0.00027 0.00028 0.00029 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00001 0.00002 0.00012 0.00012 0.00017 0.00017 0.00017 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00014 0.00038 0.00013 0.00012 0.00020 -0.00063 0.00010 0.00009 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00026 0.00002 -0.00030 0.00015 0.00018 -0.00021 0.00022 -0.00026 -0.00009 0.00001 0.00001 0.00009 0.00000 -0.00002 -0.00010 0.00008 -0.00015 0.00008 -0.00011 0.00008 0.00003 0.00006 -0.00003 0.00013 -0.00006 0.00002 -0.00012 -0.00007 0.00003 0.00006 0.00004 -0.00001 -0.00004 0.00002 -0.00022 -0.00001 0.00013 0.00003 0.00006 -0.00006 -0.00002 -0.00004 0.00008 0.00002 0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00008 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00020 -0.00069 -0.00056 0.00058 0.00009 0.00022 0.00082 0.00078 0.00079 0.00022 0.00017 0.00019 -0.00095 -0.00093 -0.00098 -0.00023 -0.00021 -0.00026 -0.00018 -0.00017 -0.00024 0.00026 0.00027 0.00020 0.00014 0.00015 0.00008 -0.00018 -0.00005 -0.00061 -0.00049 -0.00038 -0.00025 0.00010 0.00014 0.00000 0.00004 0.00006 0.00010 0.00151 0.00155 0.00147 0.00149 0.00153 0.00145 0.00163 0.00166 0.00158 0.00093 0.00100 0.00108 0.00080 0.00086 0.00095 -0.00002 -0.00004 -0.00006 -0.00008 -0.00001 -0.00010 0.00003 -0.00007 0.00071 0.00073 0.00073 0.00066 0.00069 0.00069 0.00049 0.00052 0.00052 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00008 0.00009 0.00009 0.00003 0.00002 0.00006 0.00004 0.00002 0.00003 0.00012 0.00012 0.00016 0.00017 0.00017 0.00014 0.00015 0.00015 0.00014 0.00014 0.00014 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00005 -0.00005 2.38123 2.81858 2.80627 2.79362 2.99530 2.99234 2.93324 2.91263 2.08744 2.09343 2.90925 2.68049 2.68650 2.91653 2.08973 2.10193 2.91960 2.09676 2.08935 2.09021 2.08481 2.08413 2.08078 2.09605 2.09260 2.08953 2.10538 2.08393 2.67292 2.06862 2.66504 2.06748 2.91758 2.09666 2.09678 2.66763 2.07111 2.67363 2.07130 2.09029 2.08894 2.09079 2.07066 2.04975 2.02737 1.93103 1.91505 1.95585 1.90875 1.85822 1.90343 1.92147 2.03407 1.88027 1.89104 1.89718 1.89994 1.85316 2.09718 2.08903 2.09482 2.14770 2.07627 2.05920 1.98003 1.92958 1.86516 1.93552 1.90534 1.84146 1.96377 1.91001 1.90316 1.91026 1.92466 1.84839 1.91385 1.94330 1.94774 1.89490 1.87810 1.88396 1.92692 1.96903 1.89267 1.89163 1.88188 1.89966 1.88891 1.97800 1.94292 1.88013 1.87264 1.89733 2.11221 2.10602 2.06457 2.11355 2.06714 2.10158 1.96459 1.90637 1.91336 1.91079 1.91072 1.85476 2.10104 2.08655 2.09553 2.10047 2.08738 2.09531 1.93664 1.94613 1.93677 1.88242 1.87736 1.88179 2.07946 2.10120 2.10239 -2.98322 1.23959 -0.89611 0.95716 -1.10322 3.04428 0.74619 -1.37326 2.80436 3.13012 1.01067 -1.09490 -2.98846 1.21061 -0.93459 0.90022 -1.18390 2.95409 0.88687 3.02335 -1.26193 3.00695 -1.13975 0.85815 -1.20350 0.93298 2.93089 -0.32223 2.74868 -2.41610 0.65481 1.80621 -1.40607 2.35431 -0.79384 -1.83461 1.30043 0.19818 -2.94997 -2.97326 -0.87583 1.23064 1.18229 -3.00346 -0.89699 -0.82908 1.26835 -2.90837 -0.44021 -2.62713 1.66052 2.77174 0.58482 -1.41072 3.10831 -0.06362 -0.02678 3.08447 -3.10865 0.07871 0.02672 -3.06911 3.03505 -1.12051 0.89391 -1.06440 1.06323 3.07765 0.95723 3.08486 -1.18390 3.11926 -1.03763 0.98809 0.99177 3.11807 -1.13940 -1.03493 1.09137 3.11709 0.00535 3.13513 -3.10660 0.02318 -0.00519 -3.13836 3.08974 -0.04343 1.04283 -3.14152 -1.04340 -1.08096 1.01788 3.11600 -3.10769 -1.00886 1.08927 0.01677 3.14039 -3.11295 0.01067 -0.01684 -3.14045 3.11629 -0.00731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000018 0.002955 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213019e-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 R43 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 5 3 10 11 4 5 6 9 19 20 7 12 13 8 21 22 14 23 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 37 18 38 18 39 40 41 42 43 1.26 1.4913 1.4849 1.4783 1.5849 1.5838 1.5522 1.5413 1.1046 1.1078 1.5395 1.4184 1.4217 1.5434 1.1058 1.1123 1.545 1.1096 1.1056 1.1061 1.1032 1.1029 1.1011 1.1092 1.1073 1.1057 1.1141 1.1028 1.4144 1.0947 1.4103 1.0941 1.5439 1.1095 1.1096 1.4116 1.096 1.4148 1.0961 1.1061 1.1054 1.1064 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A77 A78 3 3 10 2 2 2 4 4 5 3 3 3 9 9 19 1 1 3 3 3 12 5 5 5 8 8 21 7 7 7 14 14 23 4 4 4 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 6 6 15 6 6 16 8 8 8 17 17 36 12 12 18 13 13 18 14 14 14 40 40 41 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 11 11 4 5 6 5 6 6 9 19 20 19 20 20 3 7 7 12 13 13 8 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 37 36 37 37 18 38 38 18 39 39 40 41 42 41 42 42 16 43 43 117.4567 116.1586 110.6571 109.7155 112.0513 109.3753 106.456 109.0733 110.0971 116.5434 107.7308 108.3431 108.7005 108.8598 106.1843 120.1548 119.7013 120.02 123.0607 118.9568 117.9815 113.444 110.5582 106.8584 110.9005 109.1668 105.5151 112.52 109.4335 109.0395 109.4474 110.2753 105.9073 109.6545 111.3556 111.598 108.5622 107.6053 107.9396 110.4076 112.8182 108.4445 108.3783 107.8223 108.841 108.2281 113.331 111.3189 107.7235 107.2957 108.7081 121.0217 120.6667 118.2895 121.0989 118.434 120.4145 112.5617 109.2266 109.6296 109.4806 109.476 106.2693 120.3814 119.549 120.0662 120.3473 119.5996 120.0514 110.9618 111.5055 110.9693 107.854 107.5647 107.818 119.144 120.3903 120.4576 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 3 19 19 19 20 20 20 1 1 1 3 3 3 3 3 13 13 3 3 12 12 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 34 34 6 6 35 35 8 8 8 36 36 36 37 37 37 12 12 38 38 13 13 39 2 2 2 2 2 2 2 2 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 4 5 6 4 5 6 28 29 30 28 29 30 31 32 33 31 32 33 9 19 20 9 19 20 9 19 20 1 7 1 7 1 7 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 15 34 15 34 16 35 16 35 14 23 24 14 23 24 14 23 24 17 36 37 17 36 37 17 36 37 18 38 18 38 18 39 18 39 40 41 42 40 41 42 40 41 42 16 43 16 43 15 43 15 -170.9143 71.0625 -51.3112 54.8083 -63.2149 174.4114 42.7067 -78.7262 160.6327 179.33 57.8971 -62.7439 -171.1715 69.4162 -53.4919 51.5919 -67.8204 169.2715 50.8244 173.2352 -72.2894 172.2708 -65.3183 49.157 -68.9634 53.4475 167.9228 -18.452 157.4908 -138.3971 37.5457 103.5099 -80.5472 134.8864 -45.4914 -105.1157 74.5065 11.351 -169.0268 -170.4419 -50.2699 70.4265 67.6548 -172.1732 -51.4768 -47.5961 72.5759 -166.7277 -25.2755 -150.5806 95.0785 158.7632 33.4581 -80.8828 178.0943 -3.6428 -1.5314 176.7316 -178.1119 4.5154 1.5295 -175.8431 173.8547 -64.2422 51.1756 -61.0236 60.8795 176.2972 54.8171 176.7202 -67.8621 178.7167 -59.4562 56.6094 56.8215 178.6486 -65.2858 -59.3017 62.5254 178.591 0.3047 179.6287 -177.9985 1.3255 -0.2987 -179.8165 177.0222 -2.4956 59.7403 -180.0055 -59.7919 -61.9427 58.3116 178.5251 -178.0655 -57.8113 62.4023 0.9597 179.9301 -178.3608 0.6096 -0.9624 -179.9321 178.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 222.1772999999999 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85919 0.97167 0.85108 1.29698 1.00881 1.10577 0.39829 0.34716 0.19180 1.15950 0.83076 0.83325 0.80983 1.11691 0.90324 0.95523 0.31982 0.09016 0.13851 1.17438 0.81369 0.72134 0.62362 0.86202 0.83791 0.86016 -0.01551 -0.01918 -0.03048 1.17428 0.81410 0.72305 0.64351 0.89900 0.91055 0.85338 0.10969 0.17436 0.11189 1.17463 0.81355 0.78879 0.39990 0.91034 0.68099 0.87018 0.06349 0.15096 0.03647 1.17437 0.81378 0.75140 0.42532 0.91345 0.90933 0.77393 -0.15558 -0.17695 0.22256 1.17423 0.81405 0.72356 0.65228 0.89404 0.90003 0.90172 0.12020 0.18880 0.15473 1.17427 0.81419 0.72178 0.62694 0.87224 0.90003 0.89298 0.09149 0.15785 0.11854 1.17419 0.81428 0.72075 0.70869 0.88860 0.92096 0.91901 0.16779 0.23185 0.21114 1.17425 0.81427 0.73036 0.71524 0.94976 0.93826 0.79960 0.21434 0.20968 0.11401 1.17426 0.81428 0.73169 0.71037 0.90097 0.83647 0.94923 0.19748 0.13465 0.21720 1.17433 0.81394 0.75065 0.55213 0.94218 0.92350 0.77334 0.19260 0.02733 0.23471 1.17434 0.81395 0.75251 0.53492 0.91982 0.95778 0.75571 0.08035 0.15799 0.23116 1.17428 0.81427 0.72414 0.60132 0.87634 0.90118 0.88466 0.08315 0.14491 0.14550 1.17437 0.81407 0.75339 0.52732 0.92387 0.94130 0.75938 -0.02596 0.15123 0.24717 1.17437 0.81408 0.75323 0.52967 0.94428 0.92446 0.75717 0.17373 -0.05854 0.24794 1.17422 0.81433 0.72637 0.67455 0.90025 0.90760 0.91190 0.18819 0.20311 0.20734 1.17438 0.81412 0.75470 0.53162 0.92742 0.93521 0.76073 0.04090 0.06988 0.23940 0.51492 0.26582 0.51658 0.28752 0.51148 0.23990 0.50591 0.25836 0.51378 0.28996 0.50905 0.26419 0.51519 0.26850 0.50959 0.24348 0.51526 0.24101 0.51442 0.23809 0.50807 0.23585 0.51626 0.28091 0.51403 0.26265 0.51364 0.25522 0.51762 0.25273 0.52276 0.23879 0.51483 0.19925 0.51467 0.29126 0.51525 0.29035 0.51985 0.25252 0.51995 0.24761 0.51447 0.26836 0.51546 0.26503 0.51474 0.27106 0.51982 0.24761 -0.4056 0.2680 1.9338 1.9940 -106.4932 -104.5540 -116.3899 1.7794 -4.0351 -0.8472 2.6525 4.5917 -7.2442 1.7794 -4.0351 -0.8472 87.7825 44.4807 -4.5505 25.8503 20.3828 6.4034 23.5412 4.9414 -6.5147 5.0231 -4095.4301 -2067.1735 -916.4913 288.5149 21.0428 273.4299 -61.1971 -4.1955 -75.8596 -1053.5717 -885.5124 -515.6323 -18.2210 -3.6754 55.1165 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 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819644 0.000000 2.470029 1.491327 0.000000 3.616672 2.516117 1.584938 0.000000 1.260014 2.550698 1.583810 2.538243 0.000000 3.408343 2.483768 1.552154 2.555191 2.570418 0.000000 2.424876 3.947496 2.705244 2.954866 1.539517 3.405920 0.000000 2.848971 5.127018 4.022931 4.489892 2.577361 4.538636 1.543382 0.000000 4.948804 3.022748 2.659085 1.541252 3.971141 3.214699 4.483377 6.020190 0.000000 3.012791 1.484947 2.543871 3.897811 3.211236 2.951159 4.733342 5.614583 4.381959 0.000000 3.132337 1.478258 2.520537 2.979084 3.107193 3.851821 4.368768 5.500882 3.433992 2.437024 0.000000 3.664201 3.702605 2.612123 3.559948 2.897610 1.418424 3.317234 4.075017 4.422734 3.899768 5.015310 0.000000 4.639112 2.924778 2.562604 3.225560 3.891872 1.421651 4.774333 5.956920 3.201573 3.249518 4.323985 2.434184 0.000000 4.345450 6.469651 5.259598 5.377015 3.948363 5.721421 2.568179 1.544980 6.858283 7.092842 6.762405 5.161986 7.101196 0.000000 4.999922 4.852165 3.908720 4.736682 4.307934 2.465866 4.620166 5.220680 5.334429 4.858754 6.253011 1.414442 2.814922 6.156522 0.000000 5.750909 4.284436 3.872966 4.487655 5.028942 2.465971 5.755287 6.791867 4.371680 4.351001 5.709442 2.816128 1.410250 7.853839 2.437147 0.000000 5.269533 7.693371 6.565846 6.851425 5.145130 6.943869 3.946422 2.569242 8.352755 8.126130 7.976539 6.219010 8.340570 1.543910 7.081782 9.002651 0.000000 5.912149 5.097430 4.410538 5.121895 5.206260 2.859388 5.699226 6.488658 5.318329 5.060216 6.554687 2.452136 2.450850 7.448796 1.411626 1.414816 8.450445 0.000000 4.004113 3.448129 2.190571 1.104626 2.774241 2.705254 2.642810 4.148470 2.165034 4.702048 4.023321 3.331716 3.494092 4.808936 4.416988 4.538528 6.317569 4.929450 0.000000 3.554981 2.848826 2.200990 1.107796 2.645521 3.497386 2.932128 4.400014 2.169449 4.275316 2.753442 4.421215 4.258320 5.205909 5.691707 5.562864 6.673276 6.178659 1.769058 0.000000 3.279858 4.265431 2.825422 2.846784 2.188277 3.108848 1.105807 2.196029 4.243253 5.105397 4.912314 2.849845 4.396481 2.841558 4.003117 5.217870 4.267557 5.062051 2.173480 3.127243 0.000000 2.952877 4.206587 3.097959 2.863608 2.144886 4.091947 1.112297 2.178643 4.345218 5.212941 4.295257 4.251621 5.354922 2.768442 5.563984 6.444774 4.221811 6.539563 2.604329 2.468397 1.765796 0.000000 3.028173 5.303215 4.205487 4.935939 2.860281 4.378151 2.180074 1.109575 6.414454 5.551319 5.909721 3.627403 5.774261 2.181656 4.604767 6.433660 2.789022 5.949937 4.578048 5.056757 2.536223 3.095465 0.000000 2.557310 5.167531 4.325116 4.909271 2.751258 5.061430 2.172047 1.105633 6.444381 5.544044 5.321273 4.758226 6.470080 2.189353 5.969348 7.405574 2.819829 7.200576 4.784162 4.646684 3.098021 2.553054 1.768066 0.000000 5.707352 3.985782 3.588998 2.178470 4.701414 4.225144 4.964939 6.501591 1.106105 5.401349 4.112503 5.328735 4.245188 7.147389 6.224947 5.323214 8.678831 6.225984 2.548027 2.422902 4.700071 4.608208 7.021773 6.937252 0.000000 5.029162 2.647780 2.869322 2.197955 4.267160 3.543862 5.072053 6.569371 1.103243 3.932300 2.881422 4.901390 3.342213 7.550799 5.820318 4.580564 9.003838 5.694790 3.091540 2.608584 5.007241 4.946145 6.944563 6.847020 1.793751 0.000000 5.470106 3.502206 3.023124 2.200713 4.435722 3.014171 4.908855 6.409907 1.102867 4.660094 4.239751 4.137021 2.654833 7.230734 4.791200 3.586490 8.706091 4.567412 2.471054 3.091517 4.458935 4.954123 6.653200 6.958462 1.782614 1.784096 0.000000 3.407041 2.134899 2.710152 4.152192 3.447014 2.491697 4.865622 5.693257 4.604110 1.101105 3.398092 3.257894 2.644255 7.157953 3.994517 3.509591 8.155496 4.114126 4.778047 4.754925 5.051953 5.521632 5.440955 5.778086 5.690156 4.300917 4.630797 0.000000 2.484543 2.170922 3.006938 4.433342 3.109902 3.567329 4.625455 5.245277 5.174473 1.109198 2.718906 4.246083 4.151178 6.770228 5.279594 5.200964 7.654496 5.704447 5.176767 4.630860 5.188930 5.133140 5.164127 4.991394 6.138792 4.791149 5.552331 1.792458 0.000000 4.005668 2.114660 3.441328 4.591623 4.245934 3.824119 5.767375 6.684449 4.775658 1.107348 2.690789 4.868312 3.782730 8.156056 5.704195 4.807477 9.196119 5.691657 5.497088 4.924986 6.135467 6.155528 6.649916 6.560556 5.757959 4.096797 5.051417 1.784666 1.802737 0.000000 4.000474 2.104862 3.439686 3.920751 4.127849 4.577837 5.453216 6.537458 4.058544 2.594894 1.105724 5.800464 4.792189 7.834952 6.938538 6.116389 9.007397 7.084182 5.001341 3.750581 5.983938 5.396891 6.891571 6.295639 4.718629 3.254597 4.797819 3.623414 2.930912 2.371192 0.000000 2.579354 2.175100 2.918256 3.504652 2.901952 4.330946 4.106704 5.004146 4.286269 2.806055 1.114125 5.279503 5.057315 6.276930 6.598419 6.418442 7.371047 7.096405 4.419191 3.070229 4.865803 4.001863 5.472272 4.628352 4.894727 3.891510 5.123918 3.799256 2.629206 3.204997 1.792750 0.000000 3.749276 2.141660 2.765050 2.583368 3.440404 4.164692 4.413506 5.688932 2.855728 3.400817 1.102778 5.372401 4.594010 6.774552 6.618958 6.000207 8.094265 6.892576 3.640587 2.129533 4.867474 4.104324 6.241134 5.598571 3.296615 2.359107 3.833213 4.248688 3.776726 3.640355 1.778704 1.801543 0.000000 3.185249 4.042537 2.847126 3.794069 2.501717 2.189541 2.627158 3.089418 4.941907 4.248573 5.176298 1.094661 3.436947 4.185627 2.160213 3.909842 5.159035 3.430140 3.470127 4.450443 2.280584 3.683131 2.547224 3.811085 5.763932 5.465619 4.838323 3.764354 4.332274 5.311897 6.058064 5.215981 5.543979 0.000000 4.921326 2.619635 2.724502 3.183467 4.243590 2.167778 5.259482 6.550881 2.765867 3.077109 3.858211 3.420628 1.094070 7.722889 3.907899 2.178990 9.021377 3.443626 3.722577 4.121922 5.000836 5.670416 6.498893 6.958377 3.813896 2.595917 2.318493 2.738643 4.122467 3.340063 4.150931 4.759606 4.063564 4.337994 0.000000 4.625908 6.609101 5.463390 5.333280 4.204781 6.155694 2.805245 2.178747 6.776855 7.391780 6.685298 5.814876 7.506224 1.109507 6.907383 8.380478 2.181095 8.123435 4.809987 4.959440 3.187408 2.544814 3.095340 2.535877 6.918640 7.464360 7.275734 7.595645 7.088850 8.402683 7.762090 6.170462 6.554937 4.925176 8.006183 0.000000 4.896210 6.693660 5.343092 5.322230 4.259914 5.580623 2.789113 2.184006 6.709846 7.382154 7.142141 4.910394 6.886192 1.109569 5.748085 7.506911 2.181082 7.013973 4.564324 5.312478 2.609449 3.062529 2.550221 3.103051 6.962052 7.518861 6.944316 7.327095 7.202991 8.456803 8.233389 6.811923 7.086277 4.010948 7.579733 1.775367 0.000000 5.521595 5.794138 4.785293 5.603727 4.906896 3.452353 5.000439 5.313784 6.313827 5.730220 7.156187 2.175048 3.910738 6.102506 1.095980 3.433792 6.838889 2.178089 5.163614 6.496855 4.359545 6.006453 4.544945 6.111257 7.153272 6.856263 5.787771 4.859331 6.010299 6.615969 7.879947 7.393494 7.540081 2.473854 5.003368 6.969260 5.630452 0.000000 6.700923 4.933887 4.734224 5.225791 6.007612 3.453232 6.782697 7.867061 4.817170 4.952224 6.296200 3.912082 2.171911 8.923774 3.433310 1.096081 10.092173 2.180885 5.347803 6.295167 6.242759 7.411987 7.526892 8.462098 5.709669 4.901716 3.937119 4.141005 5.889400 5.195870 6.556522 7.107335 6.553708 5.005645 2.505877 9.419021 8.558954 4.344421 0.000000 5.169950 7.776668 6.808336 7.183243 5.285846 7.346802 4.275834 2.833777 8.714411 8.133921 7.909700 6.731356 8.766135 2.197517 7.690999 9.522929 1.106133 9.052080 6.797214 6.887498 4.833750 4.468086 3.143307 2.634196 9.058074 9.262301 9.167609 8.269801 7.537883 9.163913 8.890392 7.175754 8.085329 5.662960 9.375685 2.545399 3.107273 7.509613 10.612326 0.000000 6.295210 8.625068 7.442613 7.564522 6.082271 7.808468 4.765626 3.534030 9.025076 9.142114 8.874055 7.068960 9.181014 2.203838 7.866410 9.808734 1.105418 9.222667 6.940060 7.354698 4.963811 4.899955 3.808820 3.835115 9.249731 9.743854 9.367990 9.170092 8.708904 10.211829 9.925773 8.288342 8.900436 6.038442 9.867212 2.529842 2.526649 7.573230 10.888218 1.787525 0.000000 5.409579 7.845239 6.708473 7.173364 5.326363 6.866110 4.262986 2.834409 8.660725 8.120228 8.297990 5.959446 8.235284 2.197812 6.659951 8.756505 1.106399 8.062429 6.623832 7.145927 4.470449 4.782544 2.599673 3.182284 9.090858 9.304525 8.904045 8.017454 7.640451 9.208926 9.303132 7.733431 8.521477 4.880263 9.009110 3.107646 2.548621 6.276260 9.849578 1.785023 1.787330 0.000000 6.944879 6.157492 5.506167 6.173763 6.268384 3.955128 6.694095 7.393934 6.284482 6.035058 7.621070 3.446495 3.445215 8.278004 2.181359 2.184952 9.198899 1.095741 5.927428 7.242090 6.005540 7.554100 6.778713 8.138123 7.148799 6.661832 5.450237 5.037266 6.669008 6.599164 8.107252 8.173554 7.962547 4.332249 4.351904 9.004400 7.773976 2.515057 2.519151 9.847854 9.930067 8.727522 0.000000 0.5026460 0.2800864 0.2222025 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= 225 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11476 LenP2D= 36775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.182208802266 -753.268814675306 -0.086605873040 -753.516811463969 -0.247996788664 -752.785989823124 0.730821640846 -753.525514565551 -0.739524742427 -753.604809111396 -0.079294545844 -753.604797081536 0.000012029860 -753.604896483506 -0.000099401970 -753.604901520868 -0.000005037362 -753.605166567193 -0.000265046325 -753.605166830837 -0.000000263644 -753.605166851633 -0.000000020796 -753.605167009431 -0.000000157797 -753.605167029142 -0.000000019711 -753.605167029539 -0.000000000397 -753.605167029491 0.000000000048 -753.605167029527 -0.000000000035 -753.605167030 17 7.503213996186e+02 -4.542439114202e+03 1.643255156210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59570781e-01 1.05422864e-01 7.60827907e-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 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021700100 -0.005752844 -0.069600216 -0.011932642 0.000759118 -0.008820894 0.000071090 -0.003991807 -0.001381730 -0.005132052 -0.000486345 0.006474513 0.022888377 0.004522825 0.065204618 -0.004250128 -0.006834876 -0.000946465 -0.005665327 0.006023355 0.004436951 -0.003329363 -0.004295655 -0.001635929 0.006736141 -0.003347951 0.000505474 0.007240098 -0.001696826 -0.002626033 0.011431558 -0.001958084 0.004218137 -0.005315637 0.004234519 -0.000164406 0.005110165 -0.009578096 0.002067734 0.000577746 0.000224153 0.000876949 -0.004433459 0.009168842 -0.000444795 0.008626445 -0.001279065 0.000807050 -0.005034190 0.002432861 0.001888532 0.006540416 0.008201265 0.000687896 0.000490383 -0.003255041 -0.001711724 -0.000270585 0.001455683 0.000581907 -0.000574102 -0.001630283 -0.001608105 0.000183306 -0.000277132 -0.000014428 0.000685887 0.001602052 0.000652091 0.000645789 0.000912792 0.002613105 -0.002712487 -0.002258578 0.006373908 -0.000165681 -0.001878417 -0.002754075 0.002593541 0.003207651 0.001571230 0.000774159 0.000363083 0.001354494 -0.001100677 -0.001749573 0.000792453 0.002366818 -0.003451973 -0.000649709 0.001079378 -0.000714333 -0.001451351 -0.004899138 0.002311461 -0.003344417 -0.000330091 -0.001059481 0.001404691 -0.003819491 -0.000192003 -0.001038546 -0.001254508 -0.000810260 -0.001542116 0.000088016 -0.001511958 -0.000321432 0.001017399 0.000741035 0.000683652 -0.001638443 0.004652074 -0.000556516 0.004865169 -0.000950010 0.000392560 -0.002161933 -0.003883813 -0.004542628 -0.005147388 0.002324273 0.003873625 0.003517262 0.005151815 -0.002320905 0.003338277 0.004555545 0.000014849 0.069600216 0.009577021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -753.615286291140 -753.615351689486 -0.000065398346 -753.615350638321 0.000001051165 -753.615517856562 -0.000167218241 -753.615516990589 0.000000865973 -753.615518307672 -0.000001317083 -753.615518349425 -0.000000041753 -753.615518364755 -0.000000015330 -753.615518365836 -0.000000001081 -753.615518366040 -0.000000000204 -753.615518366024 0.000000000016 -753.615518366 11 7.495752866798e+02 -4.504771477952e+03 1.624892336003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755430 -13.985644 -9.984154 -9.951141 -9.918342 -9.907337 -9.906585 -9.906486 -9.905835 -9.904198 -9.901999 -9.901635 -9.900210 -9.892512 -9.891841 -9.891319 -9.880748 -9.879677 -0.952332 -0.831144 -0.775894 -0.729573 -0.714980 -0.677771 -0.674901 -0.667520 -0.631200 -0.622205 -0.587561 -0.555274 -0.545434 -0.542610 -0.522112 -0.508256 -0.474418 -0.453237 -0.433149 -0.426284 -0.421017 -0.409255 -0.399210 -0.394919 -0.382243 -0.380346 -0.377165 -0.370606 -0.367574 -0.356171 -0.350419 -0.337865 -0.334817 -0.331891 -0.327050 -0.321079 -0.314051 -0.311594 -0.308888 -0.303275 -0.297790 -0.295433 -0.288698 -0.285965 -0.280022 -0.277592 -0.226251 -0.221055 -0.204810 -0.151108 -0.067225 -0.040693 -0.037616 0.064623 0.080506 0.084962 0.089668 0.092711 0.104046 0.109089 0.110593 0.118621 0.122069 0.127915 0.132854 0.136519 0.140776 0.143579 0.145829 0.151249 0.157055 0.163326 0.165732 0.168361 0.175132 0.179955 0.181942 0.184274 0.188317 0.196493 0.200043 0.202589 0.205926 0.207788 0.216587 0.219921 0.223994 0.229590 0.239606 0.241842 0.249073 0.254618 0.262791 0.266342 0.270342 0.278207 0.281040 0.283915 0.298954 0.303972 0.308362 0.314218 0.324916 0.331768 0.342155 0.343599 0.353621 0.355175 0.363427 0.368644 0.376124 0.378458 0.389284 0.393319 0.395977 0.405424 0.408440 0.415982 0.424697 0.427869 0.430359 0.441959 0.444575 0.471411 0.474682 0.479889 0.489500 0.503959 0.517384 0.527849 0.530543 0.543324 0.562399 0.570879 0.577747 0.591544 0.606914 0.616539 0.629215 0.650769 0.652652 0.668121 0.685259 0.692382 0.734627 0.739868 0.781362 0.805541 0.838360 0.849570 0.873937 0.878215 0.909068 0.913822 0.918718 0.928341 0.942573 0.963238 0.964874 0.983287 0.998142 1.013275 1.025144 1.026889 1.041811 1.067034 1.073937 1.080397 1.102659 1.104681 1.111836 1.114731 1.135049 1.138606 1.163376 1.174939 1.178916 1.185132 1.189966 1.204767 1.227116 1.247025 1.255282 1.261846 1.296472 1.321421 1.329496 1.356501 1.411290 1.442641 1.490574 1.535108 1.556692 1.726067 22.338609 22.492952 22.545306 22.554737 22.567445 22.584825 22.591770 22.621202 22.625427 22.652046 22.662009 22.676696 22.695082 22.701139 22.746127 22.790604 31.556284 41.564900 29.116374 22.049776 15.955186 15.958955 15.954671 15.955306 15.955333 15.954708 15.955608 15.955124 15.957246 15.957263 15.953869 15.958948 15.957237 15.957670 15.957643 15.956689 2.615982 1.735130 1.508896 1.410619 1.425825 1.511497 1.552238 1.476154 1.500859 1.436981 1.434863 1.422990 1.425850 1.494600 1.350098 1.446399 1.229421 1.313847 1.152935 1.117722 1.024504 1.230237 1.254593 1.194715 1.037160 1.172744 1.527258 1.246265 1.251456 1.180475 1.277018 1.158036 1.259479 1.249359 1.064860 1.202362 1.347116 1.266611 1.206848 1.309521 1.399294 1.274495 1.402757 1.258986 1.222738 1.317117 1.148749 1.254258 2.215255 1.802864 2.051833 1.437201 1.398148 1.111486 1.062121 1.552666 1.138300 1.126303 1.339445 1.210228 1.123007 1.322739 1.174642 1.238676 1.112894 1.154108 1.045438 1.219335 1.319171 1.336462 1.204597 1.355960 1.134190 1.155539 1.164746 1.143816 1.142463 1.134097 1.265808 1.387088 1.259343 1.342570 1.262556 1.224603 1.394140 1.183035 1.150030 1.521130 1.347588 1.301433 1.459181 1.439345 1.517731 1.305095 1.570773 1.287429 1.370523 1.550888 1.496636 1.415507 1.369489 1.841540 1.432068 1.657438 1.436852 1.403567 1.982225 1.681601 1.649022 1.803302 1.801281 2.003697 1.811951 2.241926 1.937104 1.923006 1.935965 2.120012 2.385816 2.251078 1.956637 1.590313 2.271086 2.183418 2.143240 2.192609 2.252201 2.251503 2.400427 1.873333 2.038174 1.972083 1.988726 1.697747 2.029170 1.968841 2.132253 2.824767 2.409392 2.064012 2.419701 2.123950 1.953972 2.227381 2.756073 2.171979 2.460013 2.315158 2.773417 2.606785 2.526944 2.987444 2.762421 2.936058 2.957097 2.913438 3.027870 3.064898 3.061565 2.953204 2.843367 3.024372 2.861985 2.792860 2.937343 2.768983 2.761128 2.591762 2.736639 2.693685 2.782410 2.639642 2.599710 2.620532 2.591704 2.700319 2.688312 2.681360 2.645086 2.639351 2.739201 2.720271 2.781238 2.773138 2.868656 2.712126 2.794225 3.096530 2.858796 2.937514 3.368243 3.302454 3.429258 5.207153 57.407571 57.416242 57.403674 57.405110 57.406024 57.401121 57.405295 57.400235 57.398371 57.390822 57.384777 57.377724 57.396164 57.387978 57.403686 57.383564 80.070969 105.842928 7.495752866798D+02 PT6259.600S 2018-01-23T21:38:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.163179 -0.157216 0.172056 -0.413816 0.110714 0.348393 -0.523642 -0.370309 -0.757255 -0.659790 -0.666602 -0.384704 -0.378540 -0.349755 -0.266142 -0.260390 -0.707869 -0.248377 0.219260 0.195902 0.248624 0.235727 0.196269 0.226767 0.216307 0.246930 0.243739 0.247491 0.256081 0.202830 0.223324 0.231144 0.229652 0.238449 0.285919 0.194075 0.194404 0.227631 0.232436 0.217179 0.219507 0.214201 0.232574 0.00000 -9.90734 -9.90658 -9.90649 -9.90584 -9.90420 -9.90200 -9.90164 -9.90021 -9.89251 -9.89184 -9.89132 -9.88075 -9.87968 -0.95233 -0.83114 -0.77589 -0.72957 -0.71498 -0.67777 -0.67490 -0.66752 -0.63120 -0.62221 -0.58756 -0.55527 -0.54543 -0.54261 -0.52211 -0.50826 -0.47442 -0.45324 -0.43315 -0.42628 -0.42102 -0.40926 -0.39921 -0.39492 -0.38224 -0.38035 -0.37716 -0.37061 -0.36757 -0.35617 -0.35042 -0.33786 -0.33482 -0.33189 -0.32705 -0.32108 -0.31405 -0.31159 -0.30889 -0.30327 -0.29779 -0.29543 -0.28870 -0.28596 -0.28002 -0.27759 -0.22625 -0.22105 -0.20481 -0.15111 -0.06722 -0.04069 -0.03762 0.06462 0.08051 0.08496 0.08967 0.09271 0.10405 0.10909 0.11059 0.11862 0.12207 0.12792 0.13285 0.13652 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85913 0.97497 0.87398 1.28299 1.01685 1.06947 0.40564 0.35862 0.22584 1.15934 0.83100 0.81927 0.77037 1.14789 0.90285 0.96987 0.34355 0.07511 0.14497 1.17444 0.81371 0.72125 0.63711 0.85141 0.83397 0.85131 -0.03098 -0.02439 -0.02727 1.17431 0.81413 0.72306 0.65379 0.89490 0.90947 0.84533 0.12528 0.16912 0.12180 1.17475 0.81358 0.78910 0.44641 0.89597 0.67872 0.83530 0.05888 0.15169 0.03647 1.17441 0.81383 0.75025 0.45476 0.90330 0.89980 0.76939 -0.14846 -0.17165 0.22490 1.17426 0.81408 0.72341 0.66177 0.88872 0.89835 0.89432 0.12228 0.17779 0.16259 1.17429 0.81420 0.72238 0.62803 0.86598 0.90248 0.88991 0.09051 0.15950 0.11865 1.17422 0.81430 0.72040 0.71488 0.88474 0.91575 0.91073 0.16826 0.23066 0.20564 1.17427 0.81430 0.73153 0.70922 0.93451 0.94139 0.80474 0.20093 0.21175 0.11619 1.17426 0.81432 0.73139 0.70869 0.91747 0.81809 0.94807 0.21029 0.11608 0.21450 1.17437 0.81397 0.75018 0.56971 0.93589 0.91395 0.76908 0.18922 0.02983 0.24032 1.17437 0.81398 0.75280 0.54690 0.91174 0.95333 0.75164 0.07363 0.14742 0.23375 1.17431 0.81429 0.72372 0.60948 0.87088 0.89867 0.88040 0.08263 0.14627 0.14726 1.17441 0.81410 0.75332 0.53788 0.91391 0.93450 0.75781 -0.02469 0.14765 0.24779 1.17441 0.81411 0.75291 0.54144 0.93684 0.91559 0.75501 0.16994 -0.05289 0.25146 1.17426 0.81436 0.72492 0.68555 0.89137 0.90256 0.90613 0.18404 0.20519 0.20672 1.17442 0.81415 0.75458 0.54399 0.91879 0.92790 0.75704 0.04409 0.06867 0.24077 0.51671 0.25589 0.51598 0.28062 0.51256 0.23615 0.50544 0.26368 0.51274 0.29430 0.51032 0.26046 0.51059 0.27696 0.50920 0.25031 0.51244 0.24394 0.51358 0.24207 0.50902 0.25172 0.51372 0.28517 0.51298 0.27288 0.50873 0.26112 0.51681 0.25510 0.51943 0.24385 0.51400 0.20764 0.51388 0.29359 0.51440 0.29264 0.51631 0.25907 0.51645 0.25565 0.51067 0.27508 0.51131 0.27258 0.51070 0.27888 0.51596 0.25530 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 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.200018 -0.164212 0.199447 -0.431198 0.119125 0.329469 -0.517543 -0.365944 -0.739586 -0.638842 -0.653167 -0.386512 -0.359571 -0.347911 -0.256690 -0.258818 -0.695093 -0.244394 0.227403 0.203405 0.251297 0.230876 0.192961 0.229223 0.212453 0.240497 0.243620 0.244355 0.239266 0.201103 0.214139 0.230153 0.228091 0.236716 0.278362 0.192535 0.192966 0.224613 0.227900 0.214249 0.216111 0.210420 0.228744 0.00000 4.49917892e-02 1.51313750e-01 8.36269446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1144 0.3846 2.1256 2.1631 -106.6998 -104.2317 -116.5755 0.2544 -4.7479 -1.8077 2.4692 4.9373 -7.4064 0.2544 -4.7479 -1.8077 92.3023 44.7920 -3.6053 31.1604 21.8087 8.8332 25.8631 5.3533 -5.6063 7.1798 -4206.6995 -2168.4658 -928.0298 318.4217 29.7007 302.3531 -77.1566 5.4773 -92.1429 -1086.3211 -910.4304 -537.4755 -20.0044 -3.5843 63.7169 0 -753.6155184 5.982E-9 3.344E-5 1.8357796,3.6707342,-5.5065138,0.1891564,-3.5299321,-1.3440124 C01 [X(C16H25N1O1)] 0.0449918 0.1513137 0.8362694 @ -0.000024728 -0.000016310 -0.000074802 0.000073515 -0.000022066 0.000021614 -0.000214344 0.000048208 -0.000110593 0.000005865 0.000009127 0.000056208 0.000171554 0.000006625 0.000124926 0.000049741 -0.000015255 0.000008745 -0.000017214 -0.000030280 -0.000054048 0.000017453 0.000003687 0.000013408 0.000011441 -0.000011820 0.000040041 -0.000025162 -0.000000777 0.000002375 0.000003148 -0.000000757 -0.000019917 -0.000032972 0.000004965 -0.000010046 -0.000030930 -0.000045485 -0.000016657 -0.000002629 -0.000003022 0.000004047 -0.000018948 0.000020579 -0.000006264 0.000028612 0.000012421 -0.000000920 -0.000003124 -0.000004716 0.000003137 0.000020207 0.000015024 -0.000004711 0.000007777 -0.000006633 -0.000004571 -0.000004604 0.000008152 0.000024182 -0.000003283 0.000015161 0.000022868 -0.000000500 0.000016624 0.000020003 -0.000008161 -0.000013115 -0.000004374 -0.000007627 0.000001926 -0.000002276 0.000001700 -0.000000641 -0.000002099 -0.000000165 0.000012540 -0.000015655 0.000008391 0.000011707 0.000011642 0.000001199 0.000006114 0.000000162 -0.000009648 0.000001098 -0.000000593 0.000007124 -0.000007386 -0.000008465 0.000000567 -0.000010147 0.000000811 -0.000002999 -0.000004998 0.000004024 0.000006423 -0.000018430 -0.000007415 -0.000013731 -0.000002699 -0.000003282 0.000009859 0.000010353 0.000002783 0.000001374 -0.000002973 0.000001931 0.000001862 -0.000001028 0.000001149 -0.000002356 0.000009485 -0.000007224 0.000005291 0.000000583 -0.000006841 -0.000004245 -0.000008471 -0.000000023 -0.000006318 0.000000828 0.000004213 -0.000000099 0.000000946 -0.000003060 0.000000685 0.000010857 -0.000004434 222.1772999999999 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000244891 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11969.inp" -scrdir="/scratch/" chk=000244891-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 000244891 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000325 0.000071 0.093472 0.026332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666623e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.6883726336 230 532 230 68 68 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 43 43 43 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 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819644 0.000000 2.470030 1.491327 0.000000 3.616671 2.516117 1.584937 0.000000 1.260014 2.550698 1.583810 2.538243 0.000000 3.408342 2.483769 1.552154 2.555191 2.570417 0.000000 2.424876 3.947497 2.705244 2.954866 1.539517 3.405920 0.000000 2.848971 5.127018 4.022931 4.489891 2.577361 4.538636 1.543382 0.000000 4.948804 3.022749 2.659085 1.541252 3.971141 3.214700 4.483377 6.020189 0.000000 3.012791 1.484946 2.543870 3.897811 3.211235 2.951158 4.733341 5.614583 4.381959 0.000000 3.132337 1.478258 2.520536 2.979084 3.107192 3.851822 4.368768 5.500881 3.433993 2.437024 0.000000 3.664201 3.702605 2.612123 3.559947 2.897609 1.418424 3.317233 4.075016 4.422734 3.899767 5.015309 0.000000 4.639112 2.924778 2.562604 3.225560 3.891872 1.421652 4.774333 5.956920 3.201573 3.249518 4.323984 2.434185 0.000000 4.345450 6.469651 5.259598 5.377014 3.948362 5.721421 2.568179 1.544980 6.858283 7.092842 6.762404 5.161985 7.101197 0.000000 4.999922 4.852165 3.908720 4.736681 4.307933 2.465865 4.620165 5.220679 5.334429 4.858753 6.253010 1.414441 2.814922 6.156522 0.000000 5.750909 4.284436 3.872966 4.487655 5.028942 2.465971 5.755287 6.791866 4.371680 4.351000 5.709441 2.816128 1.410250 7.853839 2.437147 0.000000 5.269533 7.693370 6.565846 6.851424 5.145129 6.943868 3.946422 2.569242 8.352754 8.126130 7.976538 6.219010 8.340570 1.543910 7.081781 9.002650 0.000000 5.912148 5.097430 4.410538 5.121895 5.206259 2.859388 5.699225 6.488657 5.318329 5.060215 6.554687 2.452136 2.450850 7.448796 1.411626 1.414816 8.450444 0.000000 4.004113 3.448129 2.190571 1.104626 2.774241 2.705254 2.642810 4.148470 2.165034 4.702048 4.023322 3.331715 3.494092 4.808936 4.416987 4.538527 6.317568 4.929450 0.000000 3.554982 2.848826 2.200990 1.107796 2.645522 3.497386 2.932129 4.400015 2.169449 4.275315 2.753442 4.421215 4.258320 5.205909 5.691706 5.562864 6.673276 6.178659 1.769059 0.000000 3.279858 4.265431 2.825423 2.846783 2.188277 3.108848 1.105807 2.196028 4.243253 5.105397 4.912313 2.849844 4.396481 2.841558 4.003116 5.217870 4.267557 5.062051 2.173479 3.127243 0.000000 2.952878 4.206588 3.097960 2.863608 2.144887 4.091948 1.112298 2.178643 4.345218 5.212941 4.295257 4.251621 5.354923 2.768442 5.563984 6.444774 4.221811 6.539564 2.604329 2.468397 1.765796 0.000000 3.028173 5.303216 4.205488 4.935939 2.860282 4.378151 2.180073 1.109574 6.414454 5.551320 5.909721 3.627403 5.774262 2.181656 4.604767 6.433660 2.789022 5.949937 4.578048 5.056757 2.536224 3.095465 0.000000 2.557309 5.167530 4.325116 4.909270 2.751258 5.061430 2.172046 1.105633 6.444381 5.544044 5.321272 4.758225 6.470080 2.189353 5.969347 7.405574 2.819829 7.200576 4.784162 4.646683 3.098021 2.553054 1.768066 0.000000 5.707352 3.985782 3.588997 2.178470 4.701414 4.225145 4.964940 6.501591 1.106105 5.401349 4.112503 5.328735 4.245187 7.147389 6.224946 5.323214 8.678831 6.225984 2.548028 2.422902 4.700071 4.608208 7.021773 6.937252 0.000000 5.029161 2.647779 2.869321 2.197955 4.267160 3.543862 5.072053 6.569370 1.103243 3.932299 2.881422 4.901390 3.342213 7.550798 5.820317 4.580563 9.003837 5.694789 3.091539 2.608583 5.007240 4.946145 6.944563 6.847019 1.793751 0.000000 5.470106 3.502207 3.023124 2.200713 4.435722 3.014172 4.908855 6.409907 1.102867 4.660093 4.239752 4.137021 2.654832 7.230735 4.791199 3.586489 8.706091 4.567412 2.471054 3.091517 4.458935 4.954124 6.653200 6.958462 1.782615 1.784097 0.000000 3.407041 2.134900 2.710153 4.152192 3.447014 2.491697 4.865622 5.693257 4.604110 1.101105 3.398091 3.257895 2.644256 7.157954 3.994517 3.509591 8.155496 4.114126 4.778048 4.754925 5.051954 5.521633 5.440956 5.778086 5.690156 4.300916 4.630797 0.000000 2.484543 2.170922 3.006939 4.433342 3.109902 3.567329 4.625455 5.245277 5.174473 1.109198 2.718906 4.246082 4.151178 6.770228 5.279593 5.200963 7.654496 5.704446 5.176767 4.630860 5.188930 5.133141 5.164127 4.991394 6.138793 4.791149 5.552331 1.792458 0.000000 4.005668 2.114660 3.441328 4.591623 4.245934 3.824119 5.767376 6.684449 4.775658 1.107349 2.690788 4.868312 3.782730 8.156056 5.704195 4.807477 9.196119 5.691657 5.497089 4.924986 6.135467 6.155528 6.649916 6.560556 5.757959 4.096796 5.051418 1.784666 1.802737 0.000000 4.000474 2.104862 3.439686 3.920751 4.127849 4.577838 5.453216 6.537458 4.058544 2.594894 1.105724 5.800464 4.792189 7.834951 6.938538 6.116389 9.007397 7.084182 5.001341 3.750581 5.983938 5.396892 6.891572 6.295638 4.718629 3.254597 4.797820 3.623414 2.930912 2.371191 0.000000 2.579354 2.175100 2.918256 3.504651 2.901952 4.330946 4.106704 5.004146 4.286269 2.806055 1.114125 5.279502 5.057315 6.276929 6.598418 6.418441 7.371046 7.096404 4.419191 3.070229 4.865802 4.001863 5.472272 4.628351 4.894727 3.891510 5.123919 3.799256 2.629206 3.204996 1.792750 0.000000 3.749276 2.141660 2.765050 2.583368 3.440404 4.164693 4.413507 5.688932 2.855728 3.400818 1.102779 5.372401 4.594010 6.774552 6.618958 6.000207 8.094265 6.892577 3.640588 2.129534 4.867475 4.104325 6.241135 5.598570 3.296616 2.359108 3.833214 4.248688 3.776727 3.640355 1.778704 1.801543 0.000000 3.185249 4.042538 2.847127 3.794068 2.501717 2.189541 2.627158 3.089418 4.941907 4.248573 5.176298 1.094660 3.436947 4.185628 2.160212 3.909841 5.159035 3.430139 3.470127 4.450444 2.280585 3.683132 2.547225 3.811086 5.763932 5.465618 4.838323 3.764354 4.332274 5.311897 6.058065 5.215981 5.543979 0.000000 4.921326 2.619635 2.724502 3.183467 4.243589 2.167777 5.259481 6.550880 2.765867 3.077108 3.858211 3.420627 1.094069 7.722888 3.907898 2.178989 9.021376 3.443625 3.722576 4.121922 5.000835 5.670417 6.498893 6.958376 3.813896 2.595917 2.318493 2.738642 4.122467 3.340063 4.150931 4.759606 4.063564 4.337993 0.000000 4.625907 6.609100 5.463390 5.333280 4.204781 6.155694 2.805245 2.178746 6.776855 7.391779 6.685297 5.814875 7.506224 1.109506 6.907382 8.380477 2.181095 8.123435 4.809987 4.959440 3.187407 2.544814 3.095339 2.535876 6.918640 7.464360 7.275733 7.595645 7.088850 8.402683 7.762090 6.170462 6.554938 4.925176 8.006182 0.000000 4.896210 6.693661 5.343092 5.322229 4.259915 5.580623 2.789113 2.184006 6.709845 7.382153 7.142141 4.910393 6.886192 1.109570 5.748084 7.506911 2.181082 7.013973 4.564324 5.312478 2.609450 3.062529 2.550221 3.103051 6.962052 7.518861 6.944316 7.327096 7.202991 8.456803 8.233390 6.811923 7.086278 4.010948 7.579732 1.775367 0.000000 5.521595 5.794139 4.785294 5.603727 4.906896 3.452353 5.000439 5.313783 6.313828 5.730220 7.156187 2.175048 3.910739 6.102506 1.095981 3.433793 6.838889 2.178089 5.163614 6.496856 4.359545 6.006453 4.544945 6.111257 7.153273 6.856263 5.787771 4.859331 6.010298 6.615969 7.879947 7.393494 7.540082 2.473853 5.003368 6.969259 5.630451 0.000000 6.700923 4.933887 4.734224 5.225791 6.007611 3.453233 6.782697 7.867061 4.817170 4.952223 6.296200 3.912082 2.171911 8.923774 3.433310 1.096081 10.092173 2.180884 5.347803 6.295167 6.242759 7.411987 7.526893 8.462098 5.709669 4.901716 3.937119 4.141005 5.889400 5.195871 6.556522 7.107335 6.553708 5.005644 2.505877 9.419021 8.558954 4.344422 0.000000 5.169950 7.776668 6.808337 7.183243 5.285846 7.346802 4.275834 2.833778 8.714411 8.133921 7.909700 6.731356 8.766135 2.197517 7.690999 9.522929 1.106134 9.052080 6.797214 6.887499 4.833751 4.468086 3.143307 2.634196 9.058074 9.262301 9.167610 8.269802 7.537883 9.163913 8.890392 7.175754 8.085330 5.662961 9.375684 2.545399 3.107274 7.509613 10.612327 0.000000 6.295211 8.625068 7.442614 7.564522 6.082271 7.808468 4.765625 3.534030 9.025075 9.142114 8.874055 7.068960 9.181014 2.203838 7.866409 9.808734 1.105419 9.222667 6.940060 7.354699 4.963811 4.899955 3.808819 3.835116 9.249731 9.743853 9.367990 9.170092 8.708905 10.211830 9.925774 8.288342 8.900436 6.038443 9.867212 2.529842 2.526649 7.573230 10.888218 1.787526 0.000000 5.409579 7.845239 6.708473 7.173363 5.326363 6.866110 4.262985 2.834409 8.660725 8.120227 8.297989 5.959446 8.235284 2.197812 6.659950 8.756505 1.106398 8.062429 6.623832 7.145927 4.470448 4.782544 2.599672 3.182284 9.090857 9.304524 8.904045 8.017455 7.640451 9.208925 9.303131 7.733431 8.521477 4.880263 9.009109 3.107645 2.548621 6.276259 9.849577 1.785023 1.787329 0.000000 6.944879 6.157493 5.506167 6.173763 6.268383 3.955128 6.694094 7.393934 6.284482 6.035058 7.621069 3.446496 3.445215 8.278004 2.181359 2.184953 9.198898 1.095741 5.927427 7.242089 6.005540 7.554100 6.778713 8.138123 7.148798 6.661832 5.450236 5.037266 6.669008 6.599165 8.107252 8.173554 7.962547 4.332249 4.351904 9.004399 7.773975 2.515057 2.519151 9.847855 9.930066 8.727522 0.000000 C16H25NO 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 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:43O1NCCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s5;s7;s4;s2;s2;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026461 0.2800864 0.2222025 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= 12561 NPrTT= 62581 LenC2= 11476 LenP2D= 36775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.202763203662 -753.347695982293 -0.144932778631 -753.478306596953 -0.130610614659 -752.582444074493 0.895862522460 -753.524882916847 -0.942438842354 -753.613634268125 -0.088751351278 -753.615046489557 -0.001412221432 -753.615440827997 -0.000394338440 -753.615451121179 -0.000010293183 -753.615492787306 -0.000041666126 -753.615492309118 0.000000478187 -753.615493265403 -0.000000956285 -753.615493467794 -0.000000202391 -753.615493520780 -0.000000052986 -753.615493524325 -0.000000003545 -753.615493524394 -0.000000000069 -753.615493524441 -0.000000000046 -753.615493524444 -0.000000000004 -753.615493524 18 7.495755026874e+02 -4.504771961348e+03 1.624892592502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038460. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.68D+02 6.00D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 7.18D+01 1.79D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.08D-01 4.59D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.67D-05 5.21D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.01D-09 8.50D-06. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.61D-13 3.88D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.77D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 9.42D-15 Solved reduced A of dimension 581 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.610 2.895 193.353 4.106 -3.411 141.377 329.324 4.742 336.437 16.936 -3.474 245.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3896.400S 2018-01-23T21:54:52.000+01:00 -18.75543 -13.98565 -9.98416 -9.95114 -9.91834 -9.90733 -9.90657 -9.90647 -9.90583 -9.90419 -9.90199 -9.90163 -9.90021 -9.89251 -9.89184 -9.89131 -9.88074 -9.87967 -0.95234 -0.83115 -0.77589 -0.72957 -0.71498 -0.67777 -0.67490 -0.66752 -0.63120 -0.62221 -0.58756 -0.55527 -0.54543 -0.54261 -0.52211 -0.50825 -0.47442 -0.45324 -0.43315 -0.42628 -0.42101 -0.40926 -0.39921 -0.39492 -0.38224 -0.38034 -0.37716 -0.37061 -0.36757 -0.35617 -0.35042 -0.33786 -0.33482 -0.33189 -0.32704 -0.32108 -0.31405 -0.31159 -0.30889 -0.30327 -0.29779 -0.29543 -0.28870 -0.28596 -0.28002 -0.27759 -0.22625 -0.22105 -0.20481 -0.15111 -0.06722 -0.04069 -0.03761 0.06462 0.08051 0.08496 0.08967 0.09272 0.10405 0.10910 0.11061 0.11862 0.12208 0.12792 0.13286 0.13652 0.14079 0.14358 0.14584 0.15125 0.15706 0.16333 0.16574 0.16837 0.17514 0.17996 0.18195 0.18429 0.18832 0.19649 0.20004 0.20259 0.20593 0.20779 0.21659 0.21992 0.22400 0.22959 0.23961 0.24184 0.24907 0.25464 0.26280 0.26635 0.27035 0.27821 0.28105 0.28393 0.29896 0.30400 0.30841 0.31423 0.32493 0.33178 0.34216 0.34361 0.35362 0.35522 0.36342 0.36863 0.37614 0.37846 0.38929 0.39333 0.39602 0.40544 0.40846 0.41604 0.42470 0.42787 0.43037 0.44196 0.44457 0.47142 0.47470 0.47990 0.48950 0.50396 0.51742 0.52785 0.53059 0.54332 0.56238 0.57092 0.57777 0.59151 0.60690 0.61654 0.62922 0.65076 0.65267 0.66812 0.68524 0.69237 0.73464 0.73986 0.78136 0.80556 0.83837 0.84956 0.87393 0.87822 0.90908 0.91382 0.91872 0.92835 0.94258 0.96324 0.96489 0.98331 0.99816 1.01327 1.02515 1.02688 1.04184 1.06704 1.07394 1.08040 1.10266 1.10468 1.11185 1.11473 1.13505 1.13860 1.16337 1.17494 1.17892 1.18513 1.18997 1.20476 1.22711 1.24701 1.25528 1.26185 1.29647 1.32143 1.32950 1.35650 1.41129 1.44264 1.49055 1.53512 1.55670 1.72605 22.33862 22.49295 22.54531 22.55474 22.56745 22.58483 22.59177 22.62120 22.62543 22.65205 22.66201 22.67670 22.69509 22.70114 22.74613 22.79061 31.55628 41.56489 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 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.199984 -0.164259 0.199611 -0.431382 0.118993 0.329758 -0.517405 -0.365836 -0.739634 -0.638872 -0.653066 -0.386629 -0.359654 -0.347894 -0.256646 -0.258801 -0.695060 -0.244430 0.227399 0.203395 0.251273 0.230862 0.192936 0.229178 0.212465 0.240504 0.243623 0.244361 0.239270 0.201116 0.214111 0.230129 0.228064 0.236718 0.278371 0.192528 0.192943 0.224572 0.227882 0.214233 0.216101 0.210398 0.228753 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 O N C C C C C C C C C C C C C C C C -0.199984 -0.164259 0.199611 -0.000587 0.118993 0.329758 -0.035270 0.056279 -0.043042 0.045875 0.019238 -0.149911 -0.081283 0.037578 -0.032073 -0.030919 -0.054327 -0.015677 0.00000 -1.69547129e-02 2.69732855e-01 8.06949864e-01 2.02610004e+02 2.89502265e+00 1.93352704e+02 4.10561156e+00 -3.41079873e+00 1.41376670e+02 -13.5325 -8.4614 0.0003 0.0006 0.0007 7.6806 21.7169 37.6575 61.3097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6569 37.2387 61.3060 69.6084 84.8215 96.8120 110.3028 124.2197 149.7912 173.7435 178.4221 186.0901 204.4668 211.3735 217.9192 223.1809 232.3545 273.3018 303.6194 313.1526 320.1172 361.7645 382.4731 384.6326 410.6368 424.5593 477.5579 509.0898 534.3554 582.2705 616.4248 655.5006 708.9365 716.9382 727.1316 758.2609 765.2901 795.1701 853.5944 856.7224 876.1192 897.0596 917.7963 925.1011 954.4255 982.4510 986.4538 991.4725 999.1434 1002.2797 1029.5964 1044.1141 1045.4382 1067.6739 1071.2955 1080.8417 1084.4120 1090.0704 1096.7469 1114.1125 1132.2805 1149.6155 1172.1302 1180.3875 1194.2392 1200.7178 1227.0556 1248.7675 1262.0770 1275.3747 1286.9542 1300.5283 1320.1922 1324.7534 1338.4267 1353.5248 1374.1196 1385.2111 1388.6286 1417.4782 1432.7805 1435.9404 1440.7827 1456.6751 1465.2951 1467.8086 1467.9398 1475.0067 1476.0590 1478.7270 1483.5968 1487.2916 1488.5363 1497.5573 1505.2733 1587.4775 1603.4917 1611.6845 2914.6833 2950.9054 2953.9199 2962.2943 2973.5912 2978.1341 2985.6554 2991.9165 3007.7337 3023.8575 3025.2431 3028.6203 3050.3593 3056.8850 3071.0636 3073.5516 3078.4912 3081.6101 3098.8634 3100.8064 3122.3271 3131.5920 3147.3455 3158.5156 3167.8248 4.5773 3.2221 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