Gaussian 09 GINC-KIMIK2034 CBGUSER 000200716 EM64L-G09RevD.01 4-Nov-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 233.1216609999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31541.inp" -scrdir="/scratch/" chk=000200716.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 000200716 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 6 7 8 9 10 26 7 18 19 20 21 9 22 23 24 25 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 41 42 43 1.4938 1.7657 1.7686 1.7541 1.4955 1.4954 1.4959 1.4953 1.4952 1.0379 1.5129 1.0959 1.0962 1.096 1.0954 1.513 1.0966 1.096 1.096 1.0957 1.539 1.1138 1.1189 1.5334 1.1065 1.1083 1.5347 1.1073 1.1079 1.5347 1.1071 1.1073 1.5344 1.1072 1.1071 1.5353 1.1069 1.1069 1.5271 1.1077 1.1076 1.0957 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 18 3 3 6 6 20 4 4 9 9 22 4 4 8 8 24 5 5 5 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 7 8 9 10 26 26 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 115.233 114.0652 114.7511 103.463 102.909 105.0121 118.8257 121.6026 117.7614 120.4696 113.0682 115.7447 110.9272 121.7471 114.6907 121.177 120.2693 110.7635 114.4635 121.8848 120.2007 121.1326 110.8873 121.7308 114.7214 121.1448 120.2773 110.779 114.5131 121.8809 120.207 120.9339 110.987 108.2291 112.6535 110.0535 109.8641 109.5641 106.4498 110.9286 110.2455 109.4567 110.1993 110.2928 105.5834 111.3192 110.0544 109.9102 109.8337 109.8017 105.7731 111.3998 109.9224 109.8664 109.863 109.8432 105.7938 111.4249 109.865 109.8945 109.8647 109.8724 105.7642 111.4798 109.9759 109.9634 109.7769 109.7676 105.7163 111.7175 109.8542 109.8646 109.7042 109.7094 105.8206 111.178 111.6089 111.618 107.4125 107.4188 107.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 26 26 26 18 18 19 19 22 22 23 23 5 5 5 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 6 7 6 7 8 9 8 9 8 9 10 26 10 26 10 26 18 19 20 21 22 23 24 25 11 27 28 11 27 28 20 21 20 21 24 25 24 25 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 43 -27.0326 -98.6238 98.1613 26.5701 -152.6843 135.7246 -25.943 -96.639 -151.8863 137.4177 100.534 29.8379 -21.5792 -151.1016 104.3837 -25.1387 -147.6319 82.8458 -2.125 135.889 -140.321 -2.2205 -1.2185 136.845 -141.1929 -2.8454 159.3321 -78.9926 39.6275 -68.7307 52.9446 171.5646 146.6481 0.1892 0.2497 -146.2093 146.5948 0.2854 0.2084 -146.101 -177.8722 59.779 -55.9407 58.7505 -63.5983 -179.318 -57.8605 179.7907 64.071 -179.9059 -57.8876 58.2155 -57.5302 64.488 -179.4089 58.6523 -179.3295 -63.2264 -179.8636 58.1176 -57.9084 57.9904 -64.0284 179.9456 -57.922 -179.9408 64.0332 -179.9484 58.0533 -57.92 -57.8953 -179.8936 64.1331 58.083 -63.9153 -179.8886 -179.9649 58.0347 -57.985 -57.9665 -179.9669 64.0135 57.9939 -64.0065 179.9739 -179.9905 58.0254 -57.9926 -57.8752 -179.8593 64.1227 57.9164 -64.0676 179.9143 179.9508 -60.1385 60.026 -57.9789 61.9318 -177.9036 57.8637 177.7743 -62.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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= 61160 LenC2= 9927 LenP2D= 30190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.51D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00204 0.00219 0.00260 0.00299 0.00305 0.00312 0.00349 0.00404 0.00422 0.00721 0.00947 0.02295 0.02433 0.03410 0.03415 0.03425 0.03463 0.03476 0.03483 0.03587 0.03595 0.03675 0.03841 0.04004 0.04102 0.04481 0.04625 0.04766 0.04771 0.04776 0.04786 0.04807 0.04841 0.04951 0.05368 0.05479 0.05562 0.08134 0.08271 0.08390 0.08403 0.08426 0.08428 0.08431 0.08613 0.09615 0.10057 0.10599 0.11291 0.12071 0.12198 0.12232 0.12250 0.12267 0.12277 0.12283 0.12338 0.13147 0.13562 0.14482 0.15615 0.15960 0.16001 0.16004 0.16041 0.16196 0.16501 0.17391 0.17727 0.18625 0.21038 0.21613 0.21905 0.21910 0.21912 0.22093 0.22630 0.24107 0.26940 0.27544 0.28488 0.28822 0.28901 0.28977 0.29004 0.29040 0.29205 0.29538 0.29708 0.29995 0.30276 0.31087 0.32034 0.32164 0.32257 0.32581 0.32789 0.32835 0.32853 0.32862 0.32888 0.32899 0.32906 0.32913 0.32920 0.32931 0.32972 0.33051 0.34030 0.34088 0.34100 0.34114 0.34131 0.34142 0.34150 0.34170 0.34185 0.34227 0.34501 0.35369 0.42517 0.60104 RFO step: Lambda=-7.89146254D-09. 1 2 0.00047321 0.00000016 0.00000006 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 R44 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 A79 A80 A81 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 3.04754 3.37879 3.39911 3.23894 2.86379 2.86406 2.87217 2.86775 2.78579 1.92925 2.86933 2.07390 2.06696 2.06712 2.07396 2.86592 2.07391 2.06730 2.06730 2.07483 2.92204 2.09572 2.09064 2.92005 2.09699 2.09529 2.92068 2.09853 2.09768 2.92044 2.09812 2.09763 2.92048 2.09805 2.09818 2.92139 2.09835 2.09813 2.91798 2.09629 2.09613 2.08939 2.09111 2.09104 2.06200 2.02219 1.96800 1.73739 1.79033 1.85269 2.04207 2.06808 2.05114 2.02832 2.15102 2.05539 2.07155 2.05600 1.98965 2.04227 2.09624 2.02575 1.99145 2.06591 2.09940 2.03736 2.02091 2.05867 1.99052 2.03280 2.09963 2.02794 1.98887 2.06011 2.09866 2.03613 2.02551 1.99072 1.89730 1.87294 1.91293 1.91585 1.87000 1.96054 1.91076 1.90008 1.91263 1.91624 1.86087 1.97459 1.91008 1.90869 1.90589 1.90563 1.85515 1.97756 1.90748 1.90617 1.90686 1.90741 1.85432 1.97779 1.90750 1.90690 1.90655 1.90696 1.85407 1.97814 1.90811 1.90825 1.90560 1.90578 1.85384 1.97171 1.90515 1.90465 1.91168 1.91247 1.85448 1.94746 1.93633 1.93700 1.88139 1.88141 1.87745 0.48961 -0.71344 2.69346 1.49041 -1.68629 -2.88935 0.54312 -0.64472 -1.68761 -2.87545 2.74245 1.55460 0.20529 -3.04756 2.44188 -0.81097 -2.02659 1.00375 -0.03846 2.42460 -2.46450 0.00612 0.00248 2.47432 -2.43620 0.03097 1.79537 -2.34765 -0.33069 -1.23399 0.90618 2.92314 2.61674 0.01404 -0.00069 -2.60339 2.61047 0.00116 0.00034 -2.60898 3.09738 0.96837 -1.05968 0.96578 -1.16323 3.09191 -1.08357 3.07060 1.04255 3.11410 -1.03965 0.98601 -1.04113 1.08831 3.11396 0.99721 3.12665 -1.13089 3.12239 0.99158 -1.03021 0.99061 -1.14020 3.12120 -1.03098 3.12139 1.09960 3.12959 0.99899 -1.02291 -1.02243 3.13016 1.10825 0.99970 -1.13090 3.13038 3.13147 1.00141 -1.02132 -1.02059 3.13253 1.10981 1.00082 -1.12924 3.13122 3.14044 1.00910 -1.01074 -1.01128 3.14056 1.12072 1.00867 -1.12267 3.14067 -3.13676 -1.03854 1.04773 -1.00908 1.08913 -3.10777 1.01882 3.11703 -1.07988 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 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 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00007 0.00000 -0.00001 0.00005 0.00008 0.00002 0.00014 0.00006 -0.00005 -0.00005 -0.00002 0.00003 -0.00006 0.00002 0.00003 0.00007 0.00013 -0.00008 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00005 0.00002 0.00010 -0.00009 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00017 -0.00012 -0.00017 -0.00015 -0.00020 -0.00010 -0.00019 -0.00009 -0.00018 -0.00006 -0.00015 0.00004 -0.00038 0.00006 -0.00035 -0.00002 -0.00043 -0.00015 -0.00008 -0.00010 0.00010 -0.00015 -0.00022 0.00001 -0.00012 -0.00018 -0.00024 -0.00023 0.00024 0.00018 0.00019 -0.00013 0.00018 -0.00012 0.00019 0.00008 0.00005 -0.00001 -0.00004 -0.00037 -0.00033 -0.00038 -0.00028 -0.00024 -0.00028 -0.00029 -0.00025 -0.00029 0.00020 0.00018 0.00018 0.00018 0.00015 0.00015 0.00018 0.00016 0.00016 0.00003 0.00004 0.00005 0.00008 0.00009 0.00010 0.00005 0.00007 0.00007 0.00029 0.00029 0.00029 0.00027 0.00028 0.00027 0.00027 0.00027 0.00027 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00010 0.00011 0.00010 0.00010 0.00011 0.00009 0.00010 0.00011 0.00010 0.00018 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 0.00018 0.00018 3.04753 3.37884 3.39911 3.23894 2.86382 2.86403 2.87213 2.86768 2.78580 1.92926 2.86932 2.07391 2.06696 2.06713 2.07396 2.86592 2.07391 2.06730 2.06731 2.07483 2.92202 2.09570 2.09064 2.92008 2.09700 2.09529 2.92067 2.09853 2.09768 2.92043 2.09813 2.09763 2.92049 2.09805 2.09818 2.92139 2.09835 2.09813 2.91799 2.09629 2.09612 2.08939 2.09111 2.09104 2.06201 2.02223 1.96801 1.73732 1.79033 1.85268 2.04212 2.06816 2.05116 2.02845 2.15108 2.05534 2.07150 2.05598 1.98967 2.04221 2.09626 2.02579 1.99152 2.06604 2.09931 2.03734 2.02086 2.05865 1.99050 2.03281 2.09967 2.02793 1.98885 2.06015 2.09867 2.03623 2.02543 1.99075 1.89721 1.87299 1.91291 1.91585 1.87002 1.96053 1.91076 1.90011 1.91260 1.91623 1.86090 1.97457 1.91004 1.90870 1.90590 1.90565 1.85516 1.97758 1.90746 1.90617 1.90684 1.90742 1.85432 1.97777 1.90751 1.90689 1.90654 1.90697 1.85407 1.97815 1.90810 1.90825 1.90560 1.90578 1.85384 1.97170 1.90515 1.90465 1.91167 1.91248 1.85448 1.94746 1.93633 1.93700 1.88139 1.88142 1.87745 0.48948 -0.71361 2.69334 1.49024 -1.68645 -2.88954 0.54302 -0.64491 -1.68770 -2.87563 2.74238 1.55445 0.20533 -3.04794 2.44195 -0.81132 -2.02660 1.00331 -0.03861 2.42452 -2.46460 0.00622 0.00233 2.47410 -2.43619 0.03085 1.79520 -2.34789 -0.33092 -1.23374 0.90636 2.92332 2.61661 0.01422 -0.00081 -2.60320 2.61055 0.00121 0.00033 -2.60901 3.09701 0.96803 -1.06006 0.96551 -1.16347 3.09163 -1.08386 3.07035 1.04226 3.11431 -1.03947 0.98619 -1.04095 1.08846 3.11411 0.99739 3.12681 -1.13073 3.12242 0.99162 -1.03016 0.99069 -1.14011 3.12130 -1.03093 3.12145 1.09967 3.12988 0.99929 -1.02262 -1.02216 3.13043 1.10852 0.99996 -1.13063 3.13065 3.13160 1.00154 -1.02119 -1.02046 3.13267 1.10994 1.00096 -1.12910 3.13136 3.14055 1.00921 -1.01064 -1.01118 3.14067 1.12082 1.00877 -1.12256 3.14077 -3.13658 -1.03837 1.04790 -1.00890 1.08931 -3.10761 1.01900 3.11721 -1.07970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002328 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748789e-08 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 R44 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 6 7 8 9 10 26 7 18 19 20 21 9 22 23 24 25 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 41 42 43 1.6127 1.788 1.7987 1.714 1.5155 1.5156 1.5199 1.5175 1.4742 1.0209 1.5184 1.0975 1.0938 1.0939 1.0975 1.5166 1.0975 1.094 1.094 1.098 1.5463 1.109 1.1063 1.5452 1.1097 1.1088 1.5456 1.1105 1.11 1.5454 1.1103 1.11 1.5455 1.1102 1.1103 1.5459 1.1104 1.1103 1.5441 1.1093 1.1092 1.1057 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 18 3 3 6 6 20 4 4 9 9 22 4 4 8 8 24 5 5 5 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 7 8 9 10 26 26 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 118.1437 115.8629 112.7578 99.5454 102.5781 106.1512 117.0022 118.4921 117.5216 116.2139 123.2443 117.765 118.6913 117.8004 113.9983 117.0132 120.1056 116.0672 114.1015 118.3678 120.2867 116.7319 115.7895 117.953 114.0483 116.4708 120.2997 116.1925 113.954 118.0354 120.2443 116.6615 116.0534 114.0598 108.707 107.3118 109.6028 109.7701 107.143 112.3307 109.4786 108.8668 109.5857 109.7925 106.6201 113.1356 109.4396 109.3596 109.1993 109.1846 106.2923 113.3058 109.2903 109.2158 109.2548 109.2866 106.2445 113.3187 109.2917 109.2571 109.2374 109.2608 106.2303 113.3391 109.3269 109.3346 109.1827 109.1933 106.217 112.9709 109.1568 109.1284 109.5313 109.5765 106.2537 111.581 110.9437 110.9819 107.7956 107.7969 107.5697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 26 26 26 18 18 19 19 22 22 23 23 5 5 5 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 6 7 6 7 8 9 8 9 8 9 10 26 10 26 10 26 18 19 20 21 22 23 24 25 11 27 28 11 27 28 20 21 20 21 24 25 24 25 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 28.0526 -40.8773 154.3239 85.394 -96.6175 -165.5474 31.1187 -36.9398 -96.6928 -164.7512 157.1305 89.0721 11.7624 -174.6123 139.9096 -46.4651 -116.1149 57.5104 -2.2037 138.9192 -141.2056 0.3507 0.1419 141.7683 -139.584 1.7744 102.8672 -134.5105 -18.9472 -70.7023 51.92 167.4833 149.928 0.8045 -0.0397 -149.1632 149.5688 0.0662 0.0192 -149.4833 177.4669 55.4833 -60.7153 55.3353 -66.6483 177.1532 -62.0839 175.9325 59.7339 178.425 -59.5674 56.4941 -59.6523 62.3553 178.4168 57.136 179.1436 -64.795 178.9 56.8132 -59.0265 56.758 -65.3288 178.8314 -59.071 178.8422 63.0024 179.3123 57.2381 -58.6085 -58.581 179.3447 63.4982 57.2784 -64.7959 179.3576 179.4198 57.3764 -58.5174 -58.4757 179.4809 63.5872 57.3427 -64.7008 179.4055 179.9342 57.817 -57.9112 -57.942 179.9408 64.2126 57.7927 -64.3245 179.9473 -179.7229 -59.5042 60.0308 -57.816 62.4027 -178.0624 58.374 178.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.1216609999999 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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 H 1S|2S|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 0.74220 1.22737 0.95325 1.02747 1.02488 0.25430 1.83030 1.83070 1.83337 0.16544 0.16539 0.16481 0.57498 0.57956 0.59454 0.33143 0.30092 0.14107 1.13252 0.85918 0.95084 1.01570 1.18676 1.18308 1.02675 0.46928 0.46652 0.33898 1.15977 0.83036 0.85827 0.88844 0.94697 0.94679 1.04078 0.19299 0.21039 0.35546 1.15974 0.83039 0.85508 0.89455 1.08714 0.86986 0.98291 0.39292 0.08979 0.26408 1.15938 0.83099 0.81706 0.86971 0.91345 1.18910 0.94345 0.20177 0.51868 0.22452 1.17429 0.81435 0.75204 0.58762 0.82128 0.87913 0.94274 0.11000 0.12411 0.18311 1.17430 0.81435 0.75298 0.58677 0.78229 0.91945 0.93961 0.08198 0.16646 0.16824 1.17429 0.81435 0.75155 0.58864 0.95968 0.81542 0.86714 0.19983 0.12499 0.09796 1.17430 0.81434 0.75265 0.58722 0.96093 0.78542 0.89564 0.21603 0.09311 0.11301 1.17435 0.81423 0.72813 0.64514 0.78800 0.90282 0.92462 0.01563 0.16323 0.20628 1.17430 0.81417 0.72521 0.60625 0.86261 0.89763 0.89914 0.04827 0.17370 0.16904 1.17428 0.81422 0.72369 0.61274 0.86598 0.89628 0.90171 0.05440 0.16234 0.17603 1.17429 0.81420 0.72425 0.61140 0.86725 0.89391 0.89992 0.04960 0.17194 0.17901 1.17429 0.81421 0.72431 0.61099 0.86749 0.89415 0.90005 0.04942 0.16634 0.17956 1.17430 0.81422 0.72543 0.60464 0.86687 0.89364 0.89920 0.04271 0.16488 0.17395 1.17429 0.81427 0.72489 0.59913 0.86185 0.89618 0.90212 0.05108 0.15996 0.17585 1.17423 0.81433 0.72648 0.67262 0.89426 0.90815 0.91634 0.17431 0.20608 0.22297 0.50939 0.22819 0.51489 0.25309 0.51522 0.25297 0.50848 0.22768 0.50863 0.22624 0.51522 0.25232 0.51524 0.25283 0.50832 0.22777 0.48843 0.19945 0.51395 0.27358 0.50558 0.23800 0.51575 0.29317 0.51213 0.27610 0.51486 0.29024 0.51428 0.28573 0.51523 0.28949 0.51513 0.28685 0.51493 0.28921 0.51510 0.29004 0.51507 0.29346 0.51504 0.29281 0.51499 0.28775 0.51506 0.28813 0.51573 0.26599 0.51517 0.27168 0.51520 0.27192 0.0146 1.0579 -1.9604 2.2277 -107.1252 -109.2297 -116.6245 2.6893 -4.4048 4.0263 3.8679 1.7635 -5.6314 2.6893 -4.4048 4.0263 85.7155 38.2939 -29.0483 26.3551 4.1060 -10.6578 -7.1777 24.2833 -4.7977 9.2654 -13369.8470 -1159.4427 -479.7812 531.7084 41.3162 481.0315 -73.3480 39.5090 -43.6501 -2327.5457 -2304.1066 -290.0104 40.9138 22.4200 197.2147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.1216609999999 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.612690 0.000000 1.787979 2.918528 0.000000 1.798730 2.892571 2.738419 0.000000 1.713972 2.770738 2.733003 2.808618 0.000000 2.820270 3.306453 1.515454 4.121127 3.641510 0.000000 2.842412 3.411124 1.515596 3.526075 4.148129 1.518386 0.000000 2.841131 3.292815 3.647736 1.519885 4.181374 4.818717 3.864607 0.000000 2.819555 3.296410 4.152472 1.517548 3.628968 5.415077 4.813045 1.516579 0.000000 2.807352 3.168410 4.041550 3.939019 1.474178 4.656830 5.351115 5.152935 4.330773 0.000000 3.770537 4.115234 5.213930 4.327761 2.534327 6.049192 6.537670 5.456808 4.271957 1.546274 0.000000 5.100750 5.112040 6.551071 5.789913 3.895668 7.193183 7.823581 6.802847 5.577866 2.567947 1.545224 0.000000 6.244492 6.287062 7.777595 6.589521 5.112727 8.562909 9.054506 7.490308 6.100502 3.954428 2.579374 1.545555 0.000000 7.586195 7.453551 9.107847 8.060421 6.447634 9.758481 10.355770 8.912632 7.541353 5.149984 3.963183 2.582071 1.545428 0.000000 8.783590 8.690784 10.352540 9.027094 7.694584 11.110752 11.603122 9.789476 8.340577 6.498672 5.161540 3.965257 2.582178 1.545453 0.000000 10.120624 9.915352 11.676449 10.476672 9.017609 12.331428 12.908233 11.221743 9.796321 7.732868 6.509304 5.164972 3.965936 2.582901 1.545933 0.000000 11.337615 11.172096 12.925122 11.522357 10.270741 13.667212 14.159561 12.198153 10.730805 9.059343 7.737812 6.506214 5.158480 3.961257 2.576324 1.544126 0.000000 2.906879 2.857836 2.247752 4.462255 3.708717 1.097462 2.241347 5.072528 5.556355 4.421612 5.866757 6.844308 8.264556 9.355098 10.751512 11.896939 13.271718 0.000000 3.690624 4.320811 2.200294 4.935030 4.173474 1.093790 2.273317 5.747235 6.312882 5.176729 6.609255 7.724530 9.126656 10.295413 11.674405 12.871608 14.229672 1.858968 0.000000 3.719910 4.458415 2.201723 4.063063 4.922049 2.275378 1.093872 4.329129 5.406533 6.227459 7.367766 8.717189 9.910877 11.256344 12.472683 13.812004 15.036475 3.169212 2.618695 0.000000 2.952785 3.061941 2.254358 3.531858 4.513429 2.238112 1.097491 3.479381 4.560917 5.580851 6.688232 7.915795 9.100896 10.373115 11.590780 12.879601 14.110542 2.510557 3.163236 1.856245 0.000000 2.933014 2.873159 3.718988 2.253495 4.490821 4.599695 3.634185 1.097465 2.233432 5.345849 5.806218 7.038998 7.823087 9.160464 10.105071 11.472270 12.501394 4.681131 5.618311 4.225061 2.969716 0.000000 3.724054 4.330608 4.181568 2.204981 5.003090 5.391291 4.239253 1.093967 2.273955 6.084147 6.339064 7.732428 8.343012 9.799851 10.603145 12.067356 12.979126 5.799009 6.234318 4.442222 3.919002 1.860389 0.000000 3.695556 4.335499 4.927932 2.201765 4.192574 6.293443 5.673293 2.273346 1.093968 4.852759 4.502559 5.796153 6.081181 7.554233 8.188719 9.688928 10.504585 6.520140 7.116815 6.152175 5.511693 3.161721 2.619530 0.000000 2.900938 2.882882 4.509051 2.252716 3.615929 5.588430 5.175032 2.236036 1.097951 3.968723 3.838901 4.957861 5.486201 6.838225 7.671522 9.070558 10.043560 5.514212 6.544009 5.928289 4.812469 2.498436 3.164075 1.859395 0.000000 2.368599 3.690251 2.887996 3.059425 1.020914 3.921993 4.396847 4.555770 4.030150 2.158830 2.948280 4.345001 5.451270 6.821402 8.004395 9.356213 10.564421 4.223958 4.249097 4.987347 4.947141 5.037179 5.212610 4.401604 4.237010 0.000000 3.597140 3.995476 4.478449 4.852640 2.109928 4.881099 5.817165 6.139521 5.387660 1.109007 2.184377 2.777249 4.236387 5.246874 6.667720 7.790862 9.176307 4.639400 5.193588 6.651716 6.179491 6.324262 7.035817 5.876474 5.073327 2.475362 0.000000 2.798296 2.562519 4.147273 4.138290 2.089921 4.533469 5.240716 5.115539 4.406698 1.106320 2.184529 2.832236 4.257664 5.302286 6.697388 7.845305 9.211869 4.060062 5.181480 6.226219 5.291734 5.084178 6.138341 5.101180 3.840431 3.004107 1.782449 0.000000 4.181746 4.865618 5.428386 4.487119 2.765384 6.399387 6.849629 5.744939 4.536034 2.183274 1.109681 2.183736 2.825677 4.258350 5.296240 6.696897 7.831136 6.387608 6.848883 7.562827 7.129513 6.268561 6.497537 4.555076 4.339643 2.780986 2.560494 3.098014 0.000000 3.575386 3.803610 5.211086 3.801441 2.794694 6.167630 6.417307 4.727379 3.419227 2.174669 1.108782 2.185732 2.808849 4.259812 5.281908 6.697399 7.820622 5.993188 6.865554 7.249210 6.423634 5.089230 5.612426 3.618238 2.890747 3.315589 3.092913 2.505516 1.778942 0.000000 5.575929 5.682552 6.824928 6.434480 4.171529 7.346316 8.150473 7.571555 6.424649 2.808319 2.182454 1.110495 2.179630 2.800679 4.249483 5.272736 6.680363 7.003526 7.738092 9.020354 8.355579 7.811381 8.489682 6.659494 5.881573 4.489977 2.558766 3.191129 2.530433 3.100825 0.000000 5.125402 4.788632 6.638789 5.976294 4.178476 7.124051 7.775097 6.833390 5.698048 2.782508 2.181084 1.110045 2.179106 2.818387 4.253920 5.290777 6.689474 6.620918 7.730235 8.745111 7.747236 6.898834 7.836747 6.069777 4.916841 4.830187 3.066332 2.592547 3.098524 2.548050 1.776805 0.000000 6.495992 6.796329 7.923723 6.680074 5.231691 8.819964 9.281949 7.682993 6.263812 4.248138 2.799087 2.180650 1.110278 2.180078 2.815862 4.253908 5.278937 8.649227 9.311769 10.056254 9.426464 8.154472 8.442937 6.090529 5.822449 5.364779 4.456202 4.793899 2.589210 3.111827 2.543167 3.095071 0.000000 6.133320 6.082973 7.782496 6.268086 5.254679 8.648947 8.972195 6.985294 5.547452 4.241630 2.815173 2.179489 1.110018 2.180297 2.806067 4.253613 5.272796 8.352153 9.317336 9.829928 8.909623 7.309935 7.816732 5.475073 4.874565 5.671920 4.770187 4.424296 3.168133 2.588722 3.094689 2.525622 1.776054 0.000000 7.609616 7.242848 9.175509 8.207495 6.624768 9.708967 10.324839 8.951543 7.647176 5.259216 4.254229 2.805740 2.180529 1.110242 2.179847 2.815459 4.252602 9.193258 10.298706 11.284020 10.252682 9.068292 9.898907 7.784254 6.825403 7.141898 5.398288 5.177729 4.794380 4.466430 3.110475 2.585441 3.095854 2.540460 0.000000 7.911831 7.859910 9.303676 8.529162 6.614279 9.872228 10.603481 9.507944 8.182201 5.274311 4.249341 2.815949 2.180133 1.110311 2.180202 2.806989 4.247887 9.475807 10.304981 11.489447 10.712885 9.765250 10.401330 8.226808 7.532864 6.907162 5.135473 5.508166 4.436275 4.791252 2.577050 3.155912 2.530810 3.095661 1.776094 0.000000 8.962359 9.063970 10.462651 9.088208 7.774633 11.311737 11.780728 9.930422 8.452578 6.683363 5.274141 4.254958 2.807622 2.181124 1.110398 2.179675 2.802766 11.052034 11.822791 12.587617 11.846203 10.357012 10.673946 8.185849 7.907269 7.946746 6.814572 7.051947 5.173489 5.444489 4.453438 4.789657 2.584354 3.120196 3.096149 2.540207 0.000000 8.706436 8.542415 10.358172 8.799601 7.792575 11.176971 11.539735 9.412023 7.949498 6.678555 5.287217 4.253833 2.816623 2.181139 1.110284 2.179728 2.801714 10.816967 11.824306 12.410196 11.440857 9.714366 10.198796 7.756205 7.249223 8.161258 7.019923 6.802780 5.494115 5.172308 4.784795 4.437890 3.150588 2.583651 2.532304 3.096389 1.776044 0.000000 10.140539 9.760565 11.731095 10.593852 9.146218 12.293422 12.885684 11.257313 9.882687 7.806389 6.691426 5.279905 4.254139 2.808783 2.178531 1.109311 2.181794 11.771070 12.874746 13.836906 12.785636 11.403445 12.152874 9.874332 9.065622 9.593214 7.892572 7.762309 7.050552 6.833195 5.441185 5.170269 4.788280 4.451735 2.584877 3.124800 3.093642 2.533951 0.000000 10.361032 10.220039 11.823533 10.834402 9.131087 12.416330 13.101963 11.693626 10.291074 7.810786 6.681164 5.281092 4.248109 2.809038 2.178098 1.109223 2.182312 11.987735 12.873751 13.996257 13.149493 11.955103 12.553645 10.214529 9.599327 9.411595 7.711087 7.981821 6.803759 7.041200 5.152952 5.475437 4.436188 4.782581 3.139524 2.575945 2.532619 3.093302 1.774752 0.000000 12.269617 12.041509 13.848808 12.529492 11.191696 14.527516 15.073018 13.203146 11.751027 9.929179 8.669241 7.361894 6.099150 4.781722 3.540248 2.205160 1.105658 14.087587 15.075350 15.971709 15.016160 13.466345 14.008087 11.560253 11.030107 11.504977 9.987439 10.035809 8.798250 8.794576 7.456967 7.471425 6.267809 6.264352 4.942400 4.936521 3.820558 3.817535 2.528873 2.533039 0.000000 11.314272 11.091510 12.965875 11.382859 10.380534 13.755804 14.143530 11.934638 10.467478 9.224042 7.858522 6.720055 5.315940 4.281488 2.840385 2.197806 1.106567 13.358265 14.387355 15.021101 14.023076 12.223935 12.688558 10.209350 9.761722 10.720357 9.468509 9.322289 8.003280 7.784436 7.064595 6.839902 5.501734 5.195903 4.471587 4.810321 3.161615 2.612310 2.549231 3.108379 1.787406 0.000000 11.519411 11.505583 13.055945 11.615249 10.372899 13.871621 14.347823 12.356377 10.863221 9.232930 7.855500 6.725773 5.316688 4.285537 2.845065 2.198264 1.106533 13.555459 14.391533 15.174945 14.363311 12.749608 13.082429 10.548251 10.268826 10.563221 9.321419 9.511588 7.791731 7.974997 6.847751 7.078772 5.202816 5.489924 4.818124 4.473919 2.618614 3.166674 3.108250 2.546951 1.787392 1.785539 0.000000 1.0255526 0.1051733 0.0991429 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= 214 214 214 215 216 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 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= 61160 LenC2= 10011 LenP2D= 30470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.43D-03 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= 214 214 215 215 215 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1051.85042302624 -1051.72449912243 0.125923903808 -1052.15399281072 -0.429493688293 -1052.33094305002 -0.176950239303 -1052.41509009964 -0.084147049618 -1052.41795832230 -0.002868222663 -1052.41907113247 -0.001112810160 -1052.41908732569 -0.000016193222 -1052.41909039678 -0.000003071091 -1052.41920384476 -0.000113447983 -1052.41920408962 -0.000000244858 -1052.41920432870 -0.000000239078 -1052.41920464497 -0.000000316272 -1052.41920466047 -0.000000015500 -1052.41920466137 -0.000000000905 -1052.41920466158 -0.000000000208 -1052.41920466163 -0.000000000044 -1052.41920466 17 1.048416876003e+03 -5.129336638705e+03 1.696910576705e+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. 5.74604242e-03 4.16222223e-01 -7.71292943e-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 15 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010769103 0.029909385 -0.100647404 -0.017075337 -0.030417051 0.105750282 -0.000166312 0.001637866 -0.002551896 0.000736113 -0.000187847 -0.002908170 -0.005406458 -0.012405783 0.003052197 0.005920835 -0.016546483 0.000299055 0.013755901 -0.003300351 -0.009716619 0.009423311 0.010455161 0.009184579 0.001525056 0.015622774 -0.006232809 -0.006943730 0.008829844 0.001253856 0.003168785 -0.002665613 0.004844522 0.000280991 0.003112615 -0.003466247 -0.000015450 -0.004610193 0.004090295 0.000185226 0.004744302 -0.003922088 -0.001415369 -0.004400174 0.004029768 -0.001000097 0.000477953 -0.000224839 -0.005815927 -0.001040126 0.001824828 -0.001162664 0.008739235 0.001262433 -0.000741128 0.000739976 -0.003509148 -0.002518048 -0.003132048 -0.000597887 -0.005661557 0.002063732 0.006978863 -0.006522072 -0.004622424 -0.003898901 0.001425926 0.000466926 -0.003439434 0.003840410 -0.000584456 0.000910079 -0.002159117 -0.008170042 0.004551238 0.004663790 0.002762208 0.007429342 0.001102368 0.001015604 -0.000724326 0.002938516 0.001116895 -0.009467588 -0.000528413 -0.002050056 -0.002233532 0.001154202 -0.001200394 0.001749601 -0.000590296 -0.001302361 -0.001427960 0.000286843 0.001280857 0.000849297 -0.000270341 -0.001328739 -0.001599465 0.000291655 0.001169631 0.001523515 0.000230904 0.001285091 0.001415559 -0.000267718 -0.001322746 -0.001593404 -0.000282205 -0.001356220 -0.001778498 0.000265147 0.001510644 0.001643993 0.000994756 0.000695363 0.000814411 0.000677114 -0.000863944 -0.001031761 -0.006435143 -0.001764279 0.002510941 0.001357753 0.006494238 0.001840189 -0.000017322 -0.000858973 -0.006836867 0.105750282 0.014209417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.44680993343 -1052.44684328667 -0.000033353234 -1052.44684296474 0.000000321927 -1052.44684343401 -0.000000469266 -1052.44684344196 -0.000000007956 -1052.44684345276 -0.000000010797 -1052.44684345361 -0.000000000851 -1052.44684345364 -0.000000000029 -1052.44684345364 -0.000000000004 -1052.44684345 9 1.047736572819e+03 -5.124027854305e+03 1.694657782997e+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. (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 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 -76.468825 -18.721017 -14.014599 -14.012702 -13.999358 -9.938768 -9.936726 -9.936690 -9.936375 -9.925546 -9.887917 -9.887835 -9.885678 -9.885404 -9.883853 -9.883165 -9.877120 -6.440308 -4.656796 -4.656202 -4.655724 -0.905058 -0.878353 -0.853313 -0.812109 -0.726771 -0.704652 -0.674129 -0.650479 -0.615608 -0.589984 -0.572175 -0.564033 -0.559983 -0.531640 -0.515002 -0.511226 -0.507512 -0.473752 -0.467370 -0.441358 -0.425132 -0.424590 -0.411548 -0.405219 -0.377774 -0.372997 -0.372615 -0.353853 -0.344937 -0.342691 -0.339946 -0.337634 -0.326341 -0.324725 -0.317788 -0.310343 -0.308994 -0.302731 -0.292090 -0.287604 -0.285176 -0.276197 -0.274390 -0.269936 -0.263904 -0.242329 -0.234452 -0.208317 -0.201129 -0.195647 -0.008847 0.032995 0.038014 0.044101 0.049688 0.064752 0.082865 0.084530 0.088746 0.089440 0.095275 0.102874 0.107454 0.112788 0.121606 0.125862 0.128702 0.131112 0.132194 0.144152 0.149761 0.157035 0.160359 0.168458 0.172730 0.174968 0.177869 0.181221 0.188457 0.192440 0.192919 0.197522 0.199179 0.202038 0.209419 0.215777 0.221334 0.223190 0.230706 0.238895 0.243169 0.248599 0.250798 0.259212 0.265050 0.272616 0.276784 0.280453 0.283213 0.290756 0.296684 0.307239 0.309245 0.309470 0.316106 0.319290 0.322935 0.333534 0.349050 0.353243 0.357304 0.366437 0.372794 0.376020 0.377486 0.397458 0.404996 0.408226 0.414279 0.425333 0.446310 0.452801 0.468164 0.476808 0.490447 0.499184 0.503442 0.509361 0.517676 0.528400 0.536503 0.550293 0.567480 0.580906 0.611910 0.623447 0.647077 0.678446 0.709798 0.763102 0.773992 0.783095 0.789781 0.803847 0.838440 0.844277 0.851296 0.881464 0.882599 0.898222 0.905001 0.936949 0.941580 0.945770 0.971535 0.982580 0.990031 0.994612 1.004675 1.012802 1.022339 1.027493 1.039124 1.058860 1.086014 1.088775 1.096188 1.115701 1.128180 1.135472 1.146667 1.164498 1.175754 1.179494 1.192473 1.194934 1.219220 1.225794 1.236521 1.251571 1.280381 1.301381 1.340470 1.357649 1.361567 1.459946 1.551549 1.664944 4.728906 4.753146 4.820288 6.316604 22.437706 22.454426 22.483450 22.552034 22.584487 22.589033 22.590772 22.621606 22.650290 22.672694 22.687487 22.692244 31.473402 31.485981 31.498434 41.539020 166.691604 106.132930 29.119553 22.046944 22.047053 22.047239 15.957822 15.957936 15.957587 15.957279 15.959481 15.958596 15.957130 15.958179 15.958950 15.958223 15.958245 15.957736 15.605943 14.669392 14.671758 14.674322 1.924363 1.752604 2.359986 2.093669 1.334781 1.390099 1.550226 1.676947 1.534145 1.783260 1.499411 1.385755 1.404747 1.435481 1.580575 1.288691 1.232418 1.287962 1.184904 1.069878 1.103532 0.960450 1.385016 0.923714 1.068212 1.103582 1.121199 1.854169 1.137220 1.071472 1.080516 1.267858 1.404775 1.503432 1.481177 1.233260 1.371008 1.386612 1.548761 1.209134 1.122386 1.176668 1.047963 1.009879 1.505269 1.881718 1.978176 1.964370 1.708120 1.976439 2.842723 2.022208 1.819538 2.087306 1.571123 1.597771 1.192456 1.253823 1.304697 1.151800 1.029422 1.418106 1.249276 1.329349 1.420653 1.167142 1.378403 1.120248 1.236035 1.252228 0.927826 1.197720 1.324041 1.308919 1.418415 1.157371 1.103179 0.845050 1.385562 1.214145 1.422436 1.134259 1.188117 1.331647 1.294339 1.128548 1.238682 1.215332 1.466096 1.432283 1.647632 1.541988 1.451298 1.552201 1.530115 1.498831 1.616790 1.223374 1.213947 1.081712 1.342617 1.155975 1.568491 1.058084 1.385447 1.900517 1.510948 1.862720 1.443485 2.192879 2.228040 2.126844 1.788866 1.804724 2.087668 2.184067 1.623135 1.810679 1.998648 2.251166 2.235590 2.284311 2.143394 1.797105 2.485308 2.725330 1.712184 2.139420 2.514165 2.352881 1.712648 2.049671 1.950786 2.177291 2.193801 2.216155 2.203667 2.219657 1.986955 2.434527 2.773554 2.587253 2.455701 2.634144 2.778067 2.858997 2.581732 2.899199 2.586595 2.638443 2.993321 2.911782 2.821823 2.815273 3.070152 2.477525 3.020189 3.068984 2.820526 3.002719 3.009806 2.877967 2.840652 2.615310 2.575814 2.624893 2.617256 2.634755 2.587289 2.653972 2.557387 2.575884 2.580275 2.605981 2.606774 2.571998 2.751873 2.723949 2.657528 2.716132 2.926260 3.224361 4.021078 3.075500 3.694085 2.965152 2.941676 5.054592 11.520235 11.485748 11.494827 25.519284 57.411503 57.409630 57.416444 57.414821 57.382214 57.390333 57.395669 57.403667 57.392606 57.380418 57.376936 57.370919 80.072417 80.071127 80.077689 105.845633 431.503662 1.047736572819D+03 PT6109.900S Sat Nov 4 20:54:26 2017 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 P O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.258029 -0.629626 -0.430210 -0.426474 -0.668105 -0.388669 -0.386437 -0.393857 -0.392671 -0.362429 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 0.74223 1.22734 0.95395 1.02701 1.02080 0.30528 1.82951 1.82996 1.83098 0.16580 0.16580 0.16466 0.55875 0.56320 0.58174 0.30474 0.33141 0.18821 1.13270 0.85909 0.95928 1.01259 1.17880 1.18886 0.94627 0.49468 0.50485 0.36156 1.15990 0.83024 0.86780 0.91294 0.88321 0.91354 1.09215 0.14030 0.17919 0.42444 1.15993 0.83020 0.87005 0.91810 0.93905 0.85944 1.07924 0.22423 0.11005 0.40118 1.15912 0.83134 0.79651 0.80885 0.96021 1.19590 0.96103 0.24492 0.51398 0.25958 1.17432 0.81433 0.75227 0.60007 0.87137 0.83271 0.92880 0.15657 0.07867 0.18747 1.17432 0.81434 0.75286 0.59749 0.82547 0.88453 0.92319 0.11011 0.12353 0.17662 1.17433 0.81432 0.75265 0.60158 0.88059 0.84678 0.90527 0.08998 0.16232 0.16862 1.17432 0.81433 0.75203 0.59881 0.87630 0.83802 0.91923 0.09275 0.15337 0.17204 1.17434 0.81424 0.72976 0.63161 0.77761 0.90479 0.93795 0.01582 0.14816 0.22309 1.17432 0.81418 0.72684 0.60843 0.86182 0.88384 0.90598 0.04861 0.14138 0.17773 1.17430 0.81424 0.72307 0.61989 0.86094 0.88495 0.90821 0.04989 0.14632 0.18541 1.17431 0.81422 0.72385 0.61892 0.86187 0.88211 0.90670 0.05765 0.15009 0.19059 1.17431 0.81422 0.72404 0.61745 0.86201 0.88277 0.90659 0.05648 0.14552 0.18846 1.17432 0.81424 0.72499 0.61135 0.86162 0.88157 0.90596 0.04842 0.14605 0.18443 1.17431 0.81428 0.72457 0.60680 0.85661 0.88326 0.90882 0.06315 0.13689 0.18770 1.17427 0.81436 0.72499 0.68413 0.89306 0.89081 0.91460 0.18553 0.18412 0.23019 0.50838 0.22871 0.51414 0.23847 0.51377 0.23905 0.51060 0.24372 0.50924 0.23562 0.51389 0.23915 0.51398 0.23929 0.50898 0.23671 0.48855 0.17779 0.51461 0.27326 0.50935 0.23757 0.51341 0.29859 0.51333 0.28575 0.51349 0.29750 0.51312 0.28855 0.51368 0.29503 0.51372 0.29170 0.51352 0.29489 0.51362 0.29723 0.51353 0.29919 0.51354 0.29798 0.51412 0.29039 0.51421 0.29098 0.51139 0.27334 0.51092 0.27929 0.51096 0.27955 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 P O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.208632 -0.638684 -0.403704 -0.391475 -0.731438 -0.396580 -0.382466 -0.396448 -0.391191 -0.357380 -0.343116 -0.367211 -0.380283 -0.371859 -0.352959 -0.356381 -0.696056 0.262902 0.247398 0.247177 0.245680 0.255142 0.246952 0.246731 0.254309 0.333656 0.212136 0.253076 0.188000 0.200916 0.189005 0.198331 0.191285 0.194583 0.191585 0.189143 0.187281 0.188484 0.195486 0.194805 0.215267 0.209790 0.209481 0.00000 -1.77239753e-02 1.00879270e-01 -4.19055652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0450 0.2564 -1.0651 1.0965 -103.9084 -106.8359 -120.2714 1.0322 1.6018 3.7715 6.4302 3.5026 -9.9328 1.0322 1.6018 3.7715 118.9371 35.7792 -3.9140 33.7158 -1.3562 19.3867 -24.6911 13.3862 -0.2969 5.8598 -12443.0590 -1292.9985 -407.0486 637.6125 239.4111 605.8915 -53.2751 154.1442 -34.6037 -2288.7056 -2294.0485 -293.4159 23.4149 41.8915 212.0580 0 -1052.4468435 3.781E-9 7.174E-6 4.7806826,2.6041325,-7.384815,0.7673965,1.1908745,2.8039967 C01 [X(C12H26N3O1P1)] -0.017724 0.1008793 -0.4190557 @ -0.000005890 0.000007412 -0.000010805 -0.000002664 -0.000002899 0.000009906 0.000010124 0.000008367 0.000009845 -0.000008771 0.000019190 0.000029024 0.000004926 -0.000015844 0.000007610 0.000013888 -0.000010469 -0.000011662 -0.000024724 0.000011247 -0.000005713 -0.000006323 0.000004803 -0.000003371 0.000023426 -0.000016222 0.000006634 -0.000006854 0.000005371 -0.000004947 0.000010732 0.000004081 -0.000002207 -0.000009149 -0.000003586 0.000001170 0.000001278 -0.000001076 0.000002227 0.000000324 -0.000003933 -0.000005278 -0.000000684 0.000000079 -0.000000922 -0.000000010 -0.000008811 -0.000002760 -0.000004435 -0.000002315 -0.000003930 0.000001648 0.000006902 0.000002137 0.000003248 0.000006078 -0.000000734 0.000007589 0.000000698 0.000006352 0.000008818 -0.000001986 0.000006797 -0.000002978 -0.000000352 0.000008501 0.000001555 0.000001191 0.000012237 -0.000006133 0.000004812 0.000008668 -0.000010815 0.000004907 0.000001930 0.000000460 0.000013687 -0.000003199 0.000006790 0.000007038 -0.000006452 -0.000002417 0.000000164 -0.000002049 0.000000452 0.000002913 -0.000002599 -0.000002154 -0.000001895 0.000004059 0.000005169 0.000001179 -0.000006243 -0.000000780 -0.000002785 -0.000004016 0.000000017 0.000001829 -0.000004095 -0.000000244 -0.000002516 0.000001018 -0.000002634 -0.000003990 -0.000004754 0.000003274 -0.000002042 -0.000006252 0.000000290 -0.000001405 -0.000003756 -0.000002175 -0.000005171 0.000000125 -0.000003053 -0.000006819 -0.000005476 0.000002209 -0.000002606 -0.000008047 -0.000001632 -0.000006529 -0.000003609 -0.000001124 -0.000005337 -0.000001204 -0.000000576 -0.000003361 -0.000004156 233.1216609999999 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200716 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H26N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.1216609999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24191.inp" -scrdir="/scratch/" chk=000200716-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 000200716 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000326 0.000053 0.074517 0.026295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.296597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.1866616033 230 524 230 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 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 0 233.1216609999999 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.612690 0.000000 1.787980 2.918528 0.000000 1.798730 2.892571 2.738419 0.000000 1.713972 2.770738 2.733003 2.808617 0.000000 2.820270 3.306453 1.515453 4.121126 3.641509 0.000000 2.842412 3.411124 1.515596 3.526075 4.148128 1.518387 0.000000 2.841131 3.292815 3.647736 1.519886 4.181374 4.818717 3.864607 0.000000 2.819555 3.296410 4.152473 1.517548 3.628968 5.415077 4.813045 1.516579 0.000000 2.807352 3.168411 4.041550 3.939018 1.474178 4.656830 5.351115 5.152935 4.330772 0.000000 3.770537 4.115233 5.213930 4.327760 2.534327 6.049191 6.537670 5.456808 4.271956 1.546275 0.000000 5.100750 5.112040 6.551072 5.789913 3.895669 7.193183 7.823582 6.802848 5.577866 2.567947 1.545224 0.000000 6.244493 6.287063 7.777596 6.589522 5.112728 8.562909 9.054507 7.490308 6.100502 3.954428 2.579374 1.545554 0.000000 7.586196 7.453552 9.107848 8.060421 6.447635 9.758481 10.355770 8.912633 7.541353 5.149984 3.963184 2.582071 1.545428 0.000000 8.783590 8.690784 10.352540 9.027093 7.694585 11.110751 11.603122 9.789476 8.340577 6.498672 5.161540 3.965256 2.582177 1.545453 0.000000 10.120624 9.915351 11.676449 10.476671 9.017609 12.331427 12.908233 11.221743 9.796320 7.732868 6.509304 5.164971 3.965935 2.582900 1.545933 0.000000 11.337616 11.172096 12.925122 11.522357 10.270742 13.667211 14.159561 12.198154 10.730804 9.059343 7.737813 6.506214 5.158480 3.961257 2.576324 1.544126 0.000000 2.906879 2.857837 2.247751 4.462256 3.708716 1.097461 2.241348 5.072528 5.556355 4.421611 5.866757 6.844308 8.264557 9.355098 10.751512 11.896938 13.271718 0.000000 3.690623 4.320812 2.200293 4.935030 4.173473 1.093790 2.273317 5.747235 6.312881 5.176728 6.609254 7.724530 9.126656 10.295413 11.674405 12.871608 14.229672 1.858968 0.000000 3.719910 4.458415 2.201722 4.063063 4.922049 2.275378 1.093871 4.329129 5.406533 6.227459 7.367766 8.717189 9.910877 11.256344 12.472683 13.812003 15.036475 3.169212 2.618695 0.000000 2.952785 3.061941 2.254358 3.531858 4.513428 2.238111 1.097491 3.479380 4.560916 5.580851 6.688231 7.915795 9.100896 10.373115 11.590780 12.879600 14.110542 2.510557 3.163236 1.856245 0.000000 2.933013 2.873159 3.718988 2.253496 4.490821 4.599695 3.634185 1.097465 2.233432 5.345849 5.806218 7.038999 7.823088 9.160464 10.105071 11.472270 12.501394 4.681131 5.618311 4.225061 2.969716 0.000000 3.724054 4.330607 4.181569 2.204981 5.003090 5.391290 4.239252 1.093967 2.273956 6.084148 6.339064 7.732428 8.343013 9.799852 10.603145 12.067356 12.979126 5.799009 6.234317 4.442222 3.919001 1.860388 0.000000 3.695556 4.335498 4.927933 2.201765 4.192575 6.293443 5.673292 2.273346 1.093968 4.852759 4.502559 5.796153 6.081182 7.554233 8.188718 9.688928 10.504585 6.520140 7.116814 6.152175 5.511693 3.161721 2.619530 0.000000 2.900937 2.882882 4.509051 2.252715 3.615930 5.588429 5.175031 2.236035 1.097950 3.968723 3.838901 4.957861 5.486202 6.838226 7.671523 9.070559 10.043561 5.514212 6.544008 5.928289 4.812468 2.498435 3.164074 1.859394 0.000000 2.368599 3.690250 2.887997 3.059425 1.020913 3.921992 4.396847 4.555770 4.030150 2.158830 2.948280 4.345001 5.451270 6.821402 8.004394 9.356212 10.564421 4.223958 4.249097 4.987347 4.947140 5.037179 5.212610 4.401604 4.237010 0.000000 3.597140 3.995476 4.478449 4.852640 2.109928 4.881099 5.817165 6.139521 5.387660 1.109006 2.184378 2.777250 4.236387 5.246874 6.667719 7.790861 9.176307 4.639399 5.193587 6.651716 6.179490 6.324262 7.035816 5.876473 5.073327 2.475362 0.000000 2.798297 2.562519 4.147273 4.138290 2.089921 4.533469 5.240717 5.115540 4.406698 1.106320 2.184529 2.832237 4.257665 5.302286 6.697387 7.845304 9.211869 4.060062 5.181481 6.226220 5.291734 5.084179 6.138341 5.101180 3.840431 3.004107 1.782449 0.000000 4.181747 4.865618 5.428387 4.487119 2.765385 6.399387 6.849629 5.744939 4.536033 2.183275 1.109682 2.183736 2.825678 4.258350 5.296239 6.696897 7.831137 6.387608 6.848883 7.562827 7.129513 6.268562 6.497537 4.555076 4.339643 2.780986 2.560495 3.098015 0.000000 3.575387 3.803610 5.211087 3.801441 2.794695 6.167630 6.417308 4.727380 3.419227 2.174669 1.108782 2.185732 2.808849 4.259813 5.281908 6.697398 7.820622 5.993188 6.865554 7.249210 6.423634 5.089230 5.612426 3.618238 2.890748 3.315589 3.092913 2.505516 1.778943 0.000000 5.575930 5.682553 6.824929 6.434479 4.171530 7.346316 8.150473 7.571556 6.424649 2.808319 2.182454 1.110495 2.179629 2.800678 4.249482 5.272735 6.680362 7.003526 7.738093 9.020354 8.355579 7.811381 8.489682 6.659494 5.881573 4.489977 2.558767 3.191129 2.530434 3.100825 0.000000 5.125402 4.788632 6.638789 5.976294 4.178476 7.124051 7.775097 6.833390 5.698048 2.782508 2.181085 1.110046 2.179106 2.818388 4.253920 5.290777 6.689474 6.620918 7.730234 8.745111 7.747235 6.898834 7.836747 6.069777 4.916841 4.830187 3.066332 2.592547 3.098525 2.548050 1.776805 0.000000 6.495992 6.796328 7.923723 6.680073 5.231691 8.819963 9.281949 7.682993 6.263811 4.248138 2.799086 2.180649 1.110278 2.180079 2.815862 4.253908 5.278938 8.649227 9.311768 10.056254 9.426463 8.154472 8.442937 6.090529 5.822449 5.364779 4.456202 4.793899 2.589210 3.111827 2.543166 3.095071 0.000000 6.133320 6.082973 7.782496 6.268086 5.254679 8.648946 8.972195 6.985294 5.547452 4.241629 2.815173 2.179488 1.110018 2.180297 2.806066 4.253613 5.272796 8.352153 9.317336 9.829928 8.909623 7.309935 7.816732 5.475073 4.874566 5.671920 4.770187 4.424296 3.168133 2.588722 3.094688 2.525622 1.776055 0.000000 7.609616 7.242848 9.175510 8.207495 6.624769 9.708967 10.324840 8.951544 7.647176 5.259217 4.254229 2.805740 2.180529 1.110241 2.179846 2.815458 4.252602 9.193259 10.298706 11.284020 10.252682 9.068293 9.898907 7.784254 6.825404 7.141898 5.398288 5.177729 4.794380 4.466430 3.110474 2.585441 3.095854 2.540459 0.000000 7.911832 7.859911 9.303677 8.529162 6.614280 9.872228 10.603482 9.507945 8.182201 5.274312 4.249341 2.815949 2.180133 1.110311 2.180202 2.806988 4.247887 9.475808 10.304981 11.489448 10.712885 9.765251 10.401330 8.226808 7.532865 6.907163 5.135474 5.508166 4.436275 4.791252 2.577049 3.155912 2.530811 3.095661 1.776094 0.000000 8.962359 9.063970 10.462652 9.088208 7.774634 11.311737 11.780729 9.930423 8.452578 6.683364 5.274142 4.254958 2.807622 2.181124 1.110398 2.179674 2.802765 11.052034 11.822791 12.587617 11.846202 10.357012 10.673946 8.185849 7.907269 7.946746 6.814573 7.051947 5.173489 5.444489 4.453438 4.789657 2.584355 3.120196 3.096148 2.540207 0.000000 8.706436 8.542414 10.358172 8.799600 7.792575 11.176970 11.539735 9.412023 7.949497 6.678555 5.287217 4.253832 2.816623 2.181139 1.110284 2.179728 2.801714 10.816966 11.824306 12.410196 11.440856 9.714366 10.198796 7.756204 7.249223 8.161257 7.019923 6.802779 5.494115 5.172307 4.784794 4.437889 3.150588 2.583650 2.532303 3.096388 1.776044 0.000000 10.140539 9.760565 11.731095 10.593852 9.146218 12.293421 12.885684 11.257314 9.882686 7.806389 6.691425 5.279905 4.254138 2.808782 2.178531 1.109311 2.181793 11.771070 12.874746 13.836906 12.785635 11.403445 12.152874 9.874331 9.065622 9.593213 7.892572 7.762308 7.050552 6.833195 5.441184 5.170269 4.788280 4.451735 2.584876 3.124800 3.093641 2.533950 0.000000 10.361032 10.220040 11.823534 10.834402 9.131087 12.416330 13.101963 11.693627 10.291074 7.810787 6.681165 5.281092 4.248109 2.809038 2.178098 1.109223 2.182312 11.987736 12.873751 13.996258 13.149493 11.955103 12.553645 10.214530 9.599327 9.411595 7.711088 7.981821 6.803760 7.041200 5.152952 5.475438 4.436189 4.782581 3.139524 2.575945 2.532619 3.093302 1.774752 0.000000 12.269617 12.041508 13.848808 12.529492 11.191696 14.527516 15.073018 13.203146 11.751026 9.929178 8.669240 7.361893 6.099149 4.781721 3.540248 2.205160 1.105657 14.087587 15.075349 15.971708 15.016159 13.466345 14.008086 11.560252 11.030107 11.504977 9.987438 10.035808 8.798250 8.794575 7.456966 7.471425 6.267809 6.264352 4.942399 4.936520 3.820558 3.817535 2.528873 2.533038 0.000000 11.314272 11.091509 12.965875 11.382859 10.380535 13.755803 14.143530 11.934638 10.467477 9.224042 7.858522 6.720054 5.315939 4.281488 2.840385 2.197806 1.106567 13.358265 14.387355 15.021101 14.023075 12.223935 12.688558 10.209350 9.761722 10.720357 9.468509 9.322289 8.003280 7.784436 7.064594 6.839902 5.501734 5.195903 4.471587 4.810320 3.161614 2.612310 2.549231 3.108379 1.787406 0.000000 11.519411 11.505583 13.055946 11.615249 10.372900 13.871621 14.347823 12.356377 10.863221 9.232930 7.855500 6.725772 5.316688 4.285537 2.845066 2.198264 1.106533 13.555459 14.391532 15.174944 14.363310 12.749608 13.082430 10.548251 10.268827 10.563221 9.321419 9.511587 7.791731 7.974996 6.847751 7.078772 5.202816 5.489924 4.818123 4.473918 2.618614 3.166675 3.108249 2.546951 1.787392 1.785539 0.000000 C12H26N3OP 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 0 233.1216609999999 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,6,7,8,9,5,3,4,2,1/E:(9,10,11,12)(14,15)/CRV:16.1,17.4/rA:43P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s12;s13;s14;s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0255527 0.1051733 0.0991429 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= 61160 LenC2= 10011 LenP2D= 30470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.43D-03 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= 214 215 215 215 216 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1051.88693101918 -1051.61208662575 0.274844393434 -1052.07050295874 -0.458416332994 -1052.34838674664 -0.277883787899 -1052.43138614431 -0.082999397673 -1052.44475835544 -0.013372211132 -1052.44669378624 -0.001935430800 -1052.44682903613 -0.000135249889 -1052.44684352992 -0.000014493790 -1052.44672401606 0.000119513858 -1052.44671337792 0.000010638143 -1052.44672496030 -0.000011582384 -1052.44672535681 -0.000000396506 -1052.44672540708 -0.000000050274 -1052.44672541209 -0.000000005001 -1052.44672541222 -0.000000000135 -1052.44672541223 -0.000000000007 -1052.44672541 17 1.047737127200e+03 -5.124029187575e+03 1.694658673360e+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=359038600. 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= 1.13D-14 1.00D-09 XBig12= 1.81D+02 3.00D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.32D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D-01 5.62D-02. 129 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.43D-05 7.56D-04. 60 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.63D-09 5.21D-06. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.92D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 6.98D-15 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.210 -3.289 169.610 1.336 -1.118 137.885 286.252 4.173 276.637 -2.793 1.131 275.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.300S Sat Nov 4 21:05:22 2017 -76.46881 -18.72098 -14.01458 -14.01269 -13.99930 -9.93876 -9.93672 -9.93668 -9.93637 -9.92554 -9.88792 -9.88784 -9.88568 -9.88541 -9.88385 -9.88317 -9.87712 -6.44029 -4.65678 -4.65619 -4.65571 -0.90505 -0.87835 -0.85330 -0.81209 -0.72677 -0.70465 -0.67413 -0.65048 -0.61560 -0.58998 -0.57217 -0.56403 -0.55998 -0.53164 -0.51499 -0.51122 -0.50751 -0.47374 -0.46736 -0.44135 -0.42513 -0.42459 -0.41154 -0.40522 -0.37777 -0.37300 -0.37261 -0.35384 -0.34494 -0.34269 -0.33995 -0.33763 -0.32633 -0.32472 -0.31779 -0.31034 -0.30899 -0.30273 -0.29209 -0.28760 -0.28518 -0.27619 -0.27439 -0.26994 -0.26390 -0.24231 -0.23444 -0.20830 -0.20109 -0.19563 -0.00883 0.03300 0.03805 0.04412 0.04973 0.06479 0.08288 0.08455 0.08874 0.08945 0.09529 0.10289 0.10746 0.11280 0.12163 0.12587 0.12871 0.13113 0.13220 0.14415 0.14978 0.15706 0.16037 0.16846 0.17274 0.17498 0.17789 0.18122 0.18847 0.19244 0.19293 0.19753 0.19920 0.20207 0.20943 0.21578 0.22136 0.22320 0.23071 0.23890 0.24317 0.24861 0.25081 0.25922 0.26507 0.27262 0.27680 0.28046 0.28325 0.29078 0.29672 0.30726 0.30929 0.30947 0.31612 0.31929 0.32294 0.33353 0.34906 0.35323 0.35731 0.36645 0.37281 0.37603 0.37752 0.39745 0.40499 0.40824 0.41430 0.42535 0.44634 0.45282 0.46821 0.47681 0.49045 0.49919 0.50345 0.50936 0.51768 0.52843 0.53650 0.55028 0.56755 0.58090 0.61192 0.62347 0.64709 0.67842 0.70980 0.76312 0.77403 0.78312 0.78979 0.80384 0.83849 0.84428 0.85131 0.88147 0.88256 0.89825 0.90502 0.93695 0.94159 0.94576 0.97152 0.98258 0.99003 0.99461 1.00467 1.01280 1.02233 1.02751 1.03915 1.05886 1.08602 1.08878 1.09619 1.11570 1.12818 1.13547 1.14667 1.16450 1.17576 1.17949 1.19248 1.19494 1.21921 1.22579 1.23652 1.25158 1.28038 1.30142 1.34045 1.35766 1.36160 1.45995 1.55155 1.66499 4.72891 4.75317 4.82030 6.31660 22.43771 22.45443 22.48345 22.55203 22.58449 22.58904 22.59077 22.62160 22.65029 22.67269 22.68748 22.69224 31.47342 31.48602 31.49847 41.53906 166.69162 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 P O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.208795 -0.638809 -0.403706 -0.391666 -0.731556 -0.396599 -0.382405 -0.396194 -0.391149 -0.357006 -0.343153 -0.367165 -0.380266 -0.371807 -0.352945 -0.356390 -0.695995 0.262871 0.247410 0.247177 0.245620 0.255128 0.246877 0.246753 0.254221 0.333625 0.212074 0.252980 0.188031 0.200890 0.188981 0.198320 0.191279 0.194569 0.191569 0.189120 0.187269 0.188473 0.195482 0.194803 0.215256 0.209769 0.209467 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 P O N N N C C C C C C C C C C C C 1.208795 -0.638809 -0.403706 -0.391666 -0.397931 0.113682 0.110392 0.105811 0.109824 0.108048 0.045768 0.020135 0.005583 0.008882 0.022798 0.033896 -0.061503 0.00000 -1.81077076e-02 6.62388437e-02 -4.25908803e-01 2.23209648e+02 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