Gaussian 09 GINC-KIMIK2063 CBGUSER 000289518 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2996.inp" -scrdir="/scratch/" chk=000289518.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289518 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 10 37 17 20 4 5 6 10 7 8 21 9 22 23 12 24 25 11 14 13 26 27 11 28 29 30 31 15 13 16 32 18 33 17 19 34 35 36 18 38 39 40 41 42 43 44 1.4351 0.9754 1.3837 1.4466 1.5537 1.5403 1.5496 1.5534 1.512 1.5471 1.1181 1.5339 1.1075 1.1085 1.504 1.111 1.1084 1.4136 1.397 1.4945 1.1129 1.1087 1.5049 1.111 1.1147 1.1029 1.1075 1.4052 1.3394 1.4979 1.0881 1.398 1.0898 1.4177 1.494 1.0988 1.0977 1.0977 1.3961 1.0837 1.0987 1.0982 1.1021 1.0975 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 10 17 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 22 3 3 3 12 12 24 4 4 11 4 4 4 13 13 26 5 5 5 11 11 28 1 1 1 3 3 30 7 7 9 6 6 13 8 8 12 7 7 18 11 11 17 12 12 12 34 34 35 2 2 15 14 14 17 15 15 15 39 39 40 2 2 2 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 20 5 6 10 6 10 10 7 8 21 8 21 21 9 22 23 22 23 23 12 24 25 24 25 25 11 14 14 13 26 27 26 27 27 11 28 29 28 29 29 3 30 31 30 31 31 9 15 15 13 16 16 12 32 32 18 33 33 17 19 19 34 35 36 35 36 36 15 18 18 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.6351 117.7274 109.2517 109.946 108.7523 110.5541 110.1105 108.198 111.3964 111.8658 107.7983 108.065 109.7154 107.9341 113.062 109.0076 109.3941 110.0383 108.8073 106.3072 114.3158 109.6159 109.2186 107.637 109.8514 105.854 121.1845 118.696 120.087 113.8965 109.5267 108.8945 108.618 110.126 105.4363 116.1714 108.7237 108.703 109.3302 107.9736 105.4032 112.1751 108.8936 102.3512 112.0166 111.8642 109.0717 121.5547 119.8525 118.5637 122.7421 115.0448 122.1998 123.5376 114.6728 121.7711 121.138 119.9318 118.9299 118.4671 121.9738 119.5587 110.961 112.5326 111.6624 106.9678 107.4652 106.9672 113.3174 124.6354 122.047 118.4052 119.8354 121.7593 111.4026 111.4874 111.8483 108.0279 106.8921 106.9302 101.7487 110.4086 110.3981 110.9577 110.9812 111.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 37 37 37 20 20 17 17 17 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 6 6 6 3 3 8 8 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 3 3 24 24 25 25 4 4 14 14 4 4 11 11 4 4 26 26 27 27 5 5 28 28 29 29 7 7 9 9 6 6 16 16 6 6 6 13 13 13 7 7 33 33 11 11 19 19 11 11 11 17 17 17 2 2 15 15 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 17 17 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 3 30 31 15 18 42 43 44 7 8 21 7 8 21 7 8 21 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 1 30 31 1 30 31 1 30 31 11 14 11 14 11 14 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 13 16 13 16 13 16 9 15 9 15 18 33 18 33 12 32 12 32 12 32 7 15 7 15 7 15 17 19 17 19 8 32 8 32 34 35 36 34 35 36 17 38 17 38 2 18 2 18 39 40 41 39 40 41 14 38 14 38 -60.6148 63.9521 179.3236 -179.6581 0.1637 179.894 62.0425 -62.232 -54.9934 66.0781 -175.4124 -176.4843 -55.4128 63.0966 65.2175 -173.711 -55.2016 56.7796 -65.9414 178.2023 177.9016 55.1807 -60.6756 -62.5944 174.6846 58.8284 43.3512 -77.5795 166.8656 -77.358 161.7113 46.1564 161.991 41.0603 -74.4946 -175.5346 61.646 -61.176 -55.857 -178.6764 58.5016 65.07 -57.7495 179.4285 30.0936 -151.9774 -93.1737 84.7553 149.3783 -32.6928 41.4676 -80.3778 164.7955 164.4497 42.6043 -72.2225 -76.9611 161.1935 46.3668 -31.9095 -155.6895 90.0533 90.2363 -33.5436 -147.8008 -153.6628 82.5573 -31.6999 -17.924 163.3792 104.0962 -74.6005 -141.0972 40.206 -4.5949 177.3974 177.5047 -0.5031 -177.5559 2.2656 0.3964 -179.7821 -15.0866 166.4552 107.2597 -71.1985 -137.7423 43.7994 5.096 -176.8713 128.5614 -53.4059 -117.2514 60.7812 0.1095 179.8723 -177.9575 1.8053 2.9896 -178.6583 -178.4057 -0.0536 -68.9348 171.2452 50.9313 112.3606 -7.4594 -127.7733 0.1077 -179.9718 -179.7156 0.205 -179.7668 0.4062 0.4645 -179.3625 -60.8472 59.9182 179.5888 118.9131 -120.3215 -0.651 179.6781 -0.2408 -0.515 179.566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12786 LenP2D= 41196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.11D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00239 0.00324 0.00502 0.00714 0.00750 0.01031 0.01076 0.01140 0.01210 0.01266 0.01367 0.01462 0.01643 0.01750 0.01898 0.01954 0.02001 0.02118 0.02122 0.02131 0.02487 0.03035 0.03457 0.03836 0.03952 0.04411 0.04694 0.04791 0.04917 0.05230 0.05422 0.05638 0.05678 0.05772 0.06171 0.07086 0.07133 0.07186 0.07253 0.07290 0.07753 0.08361 0.09629 0.09865 0.09932 0.09980 0.10029 0.10339 0.10593 0.11521 0.12039 0.12615 0.13454 0.14039 0.15800 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16029 0.16063 0.16079 0.16130 0.16935 0.17507 0.19746 0.21997 0.22603 0.22719 0.23186 0.24524 0.24984 0.25027 0.25142 0.25384 0.27000 0.27167 0.27257 0.27486 0.28235 0.28476 0.30662 0.31244 0.31428 0.31767 0.32032 0.32121 0.32293 0.32486 0.32505 0.32550 0.32747 0.32754 0.32759 0.32866 0.32972 0.33059 0.33384 0.33457 0.33783 0.33812 0.33872 0.33895 0.33942 0.34002 0.34281 0.34393 0.34803 0.35000 0.35073 0.35783 0.39352 0.39365 0.40766 0.42512 0.44280 0.45868 0.47353 0.47491 0.51702 0.52231 0.54742 RFO step: Lambda=-1.34356247D-07. 1 2 3 0.00140898 0.00000396 0.00000000 0.00000382 0.00000007 0.00000007 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 R45 R46 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 A82 A83 A84 A85 A86 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78429 1.87102 2.66862 2.76227 2.94637 2.93396 2.94174 2.93886 2.88914 2.94934 2.10011 2.92528 2.09103 2.09064 2.87650 2.10751 2.10007 2.69519 2.66692 2.85786 2.09857 2.09479 2.88716 2.09351 2.09865 2.10354 2.07965 2.69159 2.56927 2.86546 2.07850 2.66404 2.07371 2.69230 2.86849 2.09491 2.08627 2.09564 2.67355 2.06696 2.09151 2.09302 2.07781 2.07939 2.09365 2.09362 1.90027 2.05222 1.88810 1.93246 1.89882 1.93221 1.92859 1.88368 1.95405 1.95368 1.88544 1.90029 1.89994 1.86774 1.96910 1.89679 1.90468 1.92557 1.89707 1.86784 2.02406 1.90980 1.90112 1.88234 1.89235 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-0.00055 -0.00022 0.00009 -0.00037 -0.00005 -0.00016 -0.00025 -0.00002 -0.00011 0.00013 0.00004 -0.00006 0.00000 -0.00009 -0.00019 -0.00004 -0.00016 -0.00001 -0.00013 0.00026 0.00024 -0.00005 -0.00007 0.00624 0.00602 0.00574 0.00655 0.00634 0.00606 -0.00013 -0.00001 -0.00012 0.00001 2.78426 1.87111 2.66880 2.76228 2.94634 2.93398 2.94161 2.93891 2.88904 2.94928 2.10012 2.92544 2.09098 2.09067 2.87663 2.10754 2.10008 2.69512 2.66696 2.85776 2.09855 2.09480 2.88729 2.09352 2.09859 2.10359 2.07961 2.69158 2.56931 2.86542 2.07853 2.66394 2.07372 2.69213 2.86863 2.09492 2.08622 2.09564 2.67365 2.06695 2.09143 2.09309 2.07777 2.07937 2.09367 2.09364 1.90009 2.05227 1.88816 1.93228 1.89886 1.93230 1.92860 1.88364 1.95401 1.95375 1.88546 1.90032 1.89992 1.86769 1.96911 1.89687 1.90465 1.92546 1.89705 1.86791 2.02399 1.90976 1.90127 1.88233 1.89219 1.84610 2.11720 2.08581 2.07834 1.98682 1.90598 1.89389 1.91651 1.92234 1.83173 2.01474 1.90593 1.89987 1.91655 1.88593 1.83181 1.97552 1.93012 1.81985 1.90418 1.94558 1.88575 2.10870 2.10099 2.07228 2.12201 2.02329 2.13773 2.16016 2.04248 2.08031 2.12194 2.07944 2.08181 2.07591 2.11476 2.09250 1.94112 1.95123 1.94037 1.88573 1.85849 1.88313 2.02019 2.15090 2.11207 2.07703 2.08941 2.11674 1.94233 1.94269 1.93320 1.86307 1.89289 1.88706 1.83526 1.94558 1.94542 1.91330 1.91326 1.90965 -1.18170 0.96096 2.98398 -3.13169 0.00277 3.14036 1.06842 -1.07102 -0.96106 1.17845 -3.05280 -3.08127 -0.94177 1.11017 1.13472 -3.00896 -0.95702 1.03719 -1.10407 -3.13536 -3.12579 1.01613 -1.01516 -1.03985 3.10208 1.07078 0.68988 -1.44331 2.82936 -1.40411 2.74589 0.73538 2.76630 0.63311 -1.37740 -3.13938 0.98682 -1.09434 -1.06885 3.05735 0.97619 1.04623 -1.11075 3.09127 0.53216 -2.67515 -1.63745 1.43842 2.61541 -0.59190 0.74443 -1.40418 2.89154 2.91419 0.76559 -1.22188 -1.31812 2.81646 0.82899 -0.64726 -2.81611 1.47636 1.47794 -0.69091 -2.68162 -2.76221 1.35212 -0.63859 -0.23441 2.92540 1.91322 -1.21015 -2.37867 0.78113 -0.12573 3.06937 3.08131 -0.00677 -3.06698 0.07600 0.01036 -3.12984 -0.28277 2.88216 1.86007 -1.25818 -2.41426 0.75067 0.17728 -3.01696 2.34058 -0.85366 -1.95382 1.13513 -0.00501 3.12945 -3.09420 0.04027 0.01968 3.13746 -3.14133 -0.02355 -1.08042 3.09316 0.98739 2.07957 -0.03004 -2.13580 -0.00190 -3.13948 3.13830 0.00072 -3.13485 0.01370 0.01378 -3.12086 -0.97264 1.10325 -3.07986 2.16176 -2.04554 0.05454 3.13876 -0.00691 -0.01033 3.12719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000016 0.009615 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.560326e-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 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 10 37 17 20 4 5 6 10 7 8 21 9 22 23 12 24 25 11 14 13 26 27 11 28 29 30 31 15 13 16 32 18 33 17 19 34 35 36 18 38 39 40 41 42 43 44 1.4734 0.9901 1.4122 1.4617 1.5592 1.5526 1.5567 1.5552 1.5289 1.5607 1.1113 1.548 1.1065 1.1063 1.5222 1.1152 1.1113 1.4262 1.4113 1.5123 1.1105 1.1085 1.5278 1.1078 1.1106 1.1131 1.1005 1.4243 1.3596 1.5163 1.0999 1.4098 1.0974 1.4247 1.5179 1.1086 1.104 1.109 1.4148 1.0938 1.1068 1.1076 1.0995 1.1004 1.1079 1.1079 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A82 A83 A84 A85 A86 10 17 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 22 3 3 3 12 12 24 4 4 11 4 4 4 13 13 26 5 5 5 11 11 28 1 1 1 3 3 30 7 7 9 6 6 13 8 8 12 7 7 18 11 11 17 12 12 12 34 34 35 2 2 15 14 14 17 15 15 15 39 39 40 2 2 2 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 20 5 6 10 6 10 10 7 8 21 8 21 21 9 22 23 22 23 23 12 24 25 24 25 25 11 14 14 13 26 27 26 27 27 11 28 29 28 29 29 3 30 31 30 31 31 9 15 15 13 16 16 12 32 32 18 33 33 17 19 19 34 35 36 35 36 36 15 18 18 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.8775 117.5833 108.1804 110.7216 108.7941 110.7075 110.5 107.927 111.9589 111.9378 108.0275 108.8788 108.8586 107.0138 112.8213 108.6781 109.1302 110.3273 108.6942 107.0193 115.9703 109.4234 108.9259 107.8499 108.4237 105.766 121.3133 119.4982 119.0835 113.8397 109.1959 108.5156 109.808 110.1443 104.9494 115.4369 109.2026 108.8517 109.8178 108.0578 104.9457 113.1873 110.5845 104.2767 109.1006 111.4715 108.0464 120.8116 120.3774 118.7413 121.5881 115.9201 122.4831 123.7632 117.0156 119.2081 121.5759 119.1449 119.2792 118.9366 121.1627 119.8993 111.2218 111.8036 111.1774 108.0346 106.4889 107.8858 115.7554 123.227 121.0163 119.0046 119.7188 121.2761 111.2883 111.3174 110.7714 106.7503 108.4279 108.1245 105.154 111.4723 111.4637 109.6192 109.6205 109.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 37 37 37 20 20 17 17 17 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 6 6 6 3 3 8 8 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 3 3 24 24 25 25 4 4 14 14 4 4 11 11 4 4 26 26 27 27 5 5 28 28 29 29 7 7 9 9 6 6 16 16 6 6 6 13 13 13 7 7 33 33 11 11 19 19 11 11 11 17 17 17 2 2 15 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 10 10 10 17 17 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 3 30 31 15 18 42 43 44 7 8 21 7 8 21 7 8 21 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 1 30 31 1 30 31 1 30 31 11 14 11 14 11 14 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 13 16 13 16 13 16 9 15 9 15 18 33 18 33 12 32 12 32 12 32 7 15 7 15 7 15 17 19 17 19 8 32 8 32 34 35 36 34 35 36 17 38 17 38 2 18 2 18 39 40 41 39 40 41 14 38 14 -67.7731 54.9876 170.902 -179.4868 0.1038 179.9632 61.2556 -61.3321 -55.0438 67.538 -174.8936 -176.5206 -53.9388 63.6296 65.031 -172.3872 -54.8189 59.4384 -63.2514 -179.6291 -179.0761 58.2341 -58.1436 -59.5615 177.7487 61.371 39.494 -82.7337 162.0854 -80.4818 157.2905 42.1097 158.4679 36.2402 -78.9407 -179.8515 56.5686 -62.673 -61.2246 175.1955 55.9538 59.955 -63.6249 177.1335 30.4717 -153.2897 -93.8336 82.405 149.8337 -33.9276 42.6617 -80.4405 165.6897 166.9794 43.8773 -69.9926 -75.5119 161.386 47.5161 -37.126 -161.4032 84.5492 84.6372 -39.64 -153.6876 -158.3065 77.4163 -36.6313 -13.4077 167.6433 109.6485 -69.3005 -136.2633 44.7877 -7.2122 175.8618 176.5339 -0.3921 -175.7327 4.3483 0.5903 -179.3287 -16.2283 165.104 106.5392 -72.1285 -138.3622 42.9701 10.1952 -172.8294 134.1506 -48.874 -111.9058 65.0696 -0.2743 179.2991 -177.2633 2.3101 1.1371 179.7773 -179.9835 -1.3433 -61.9106 177.2226 56.577 119.1507 -1.7161 -122.3617 -0.1067 -179.8701 179.8121 0.0487 -179.6288 0.7708 0.7923 -178.8082 -56.0854 62.8667 -176.7916 123.484 -117.5639 2.7778 179.8453 -0.3951 -0.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.363175 0.000000 2.480999 6.424041 0.000000 3.815825 5.675184 1.553677 0.000000 2.930740 6.186639 1.540278 2.522788 0.000000 2.989189 7.926356 1.549625 2.541239 2.539647 0.000000 4.310990 4.164048 2.532610 1.512006 2.928510 3.890368 0.000000 5.044379 6.289854 2.568634 1.547104 3.072533 2.979353 2.475977 0.000000 3.561448 4.840642 2.564412 2.985900 1.533875 3.924299 2.547496 3.677016 0.000000 1.435086 6.425139 1.553403 2.525616 2.535916 2.513551 3.032132 3.916216 3.062897 0.000000 4.236301 3.636526 2.903185 2.549133 2.579484 4.402853 1.413647 3.352860 1.504906 3.287908 0.000000 4.464659 8.391839 2.565637 2.895596 3.230409 1.503950 4.323197 2.497936 4.593914 3.866108 4.959179 0.000000 5.227387 7.741442 2.907349 2.549590 3.442716 2.497008 3.819636 1.494525 4.509608 4.351338 4.576632 1.339445 0.000000 5.418543 3.703607 3.779498 2.503279 4.325065 5.010041 1.397039 3.228749 3.823882 4.061208 2.435206 5.327473 4.655257 0.000000 5.313575 2.340388 4.286903 3.833453 3.866871 5.802268 2.439400 4.540716 2.502329 4.452038 1.405223 6.341400 5.862149 2.813516 0.000000 5.362413 9.870945 3.900683 4.386170 4.417369 2.532363 5.820066 3.885418 5.879055 5.045388 6.400592 1.497895 2.485168 6.810384 7.784913 0.000000 6.243106 1.383705 5.108664 4.295541 5.004494 6.588146 2.784712 4.963325 3.799409 5.197064 2.425621 7.042861 6.412422 2.400061 1.417687 8.530003 0.000000 6.304558 2.461609 4.927957 3.802823 5.209127 6.277668 2.434329 4.448987 4.332960 5.054774 2.828763 6.633840 5.922783 1.397994 2.461556 8.125410 1.396079 0.000000 5.869957 2.702553 5.228656 5.084529 4.446749 6.718337 3.824505 5.724212 2.916660 5.321612 2.535720 7.311665 6.927102 4.306907 1.493954 8.675653 2.516222 3.814188 0.000000 8.475691 1.446580 7.479650 6.547660 7.424524 8.936557 5.071201 7.113899 6.166216 7.438699 4.845193 9.341207 8.603012 4.249415 3.677226 10.832112 2.422771 2.853261 4.145477 0.000000 4.059383 6.158789 2.173983 1.118148 3.479978 2.779944 2.162658 2.170054 3.980179 2.691649 3.410597 3.171239 2.928651 2.644288 4.570538 4.556135 4.785897 4.023912 5.909938 6.854572 0.000000 3.919838 6.600452 2.170304 2.796336 1.107510 2.728552 3.338490 2.738221 2.177962 3.492231 3.091899 2.875140 2.898120 4.677921 4.333991 3.967498 5.427136 5.589229 4.899018 7.815176 3.815159 0.000000 2.567405 6.966012 2.176056 3.488590 1.108518 2.779754 3.940050 4.075026 2.162848 2.758243 3.463172 3.660955 4.182678 5.328825 4.633508 4.580470 5.861634 6.167697 4.967774 8.258314 4.321351 1.773368 0.000000 3.107459 8.368288 2.188963 2.930188 3.479877 1.110985 4.306686 3.553435 4.729722 2.596366 5.016254 2.123359 3.090402 5.232822 6.377404 2.885041 7.015409 6.547563 7.391700 9.273652 2.728763 3.799286 3.683611 0.000000 2.782317 8.538696 2.181915 3.490175 2.666945 1.108426 4.690242 3.910625 4.142550 2.864535 4.938489 2.150035 3.311999 5.910903 6.310761 2.662692 7.252342 7.102682 7.030220 9.643726 3.827233 2.880174 2.448959 1.770798 0.000000 5.393333 5.891755 2.985359 2.187038 2.914963 3.600961 2.578623 1.112921 3.266561 4.377307 3.036359 3.124887 2.129373 3.422539 4.102738 4.426375 4.657167 4.400801 5.126204 6.813754 3.076923 2.362678 3.949610 4.375004 4.345707 0.000000 5.923208 6.293092 3.503196 2.175670 4.121639 3.885642 2.808273 1.108665 4.531892 4.676143 3.896936 3.300609 2.145459 3.063511 4.890019 4.570438 5.006218 4.249089 6.188325 6.913794 2.399246 3.815495 5.151466 4.254681 4.891980 1.767640 0.000000 4.511665 4.964431 3.471764 3.801691 2.163637 4.669623 3.309042 4.135235 1.111049 4.139534 2.146182 5.112697 4.915667 4.488755 2.748538 6.304194 4.104615 4.826666 2.750791 6.343865 4.870607 2.348991 2.641084 5.588209 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4.502699 1.107576 4.955657 6.303433 4.601436 4.904101 7.650904 7.049663 5.012116 6.271220 2.343862 3.191332 6.689026 5.098376 7.611649 5.954563 8.717888 9.195563 9.440580 7.226564 5.406630 1.777150 0.000000 7.005553 2.282641 6.298222 6.020256 5.565683 7.813237 4.639866 6.669547 4.031572 6.319491 3.469883 8.451148 7.981907 4.840760 2.167236 9.881640 2.626801 4.039318 1.099527 3.659989 6.760505 5.958645 6.113553 8.446689 8.134897 6.080118 6.986801 3.798592 3.987162 7.036350 5.394888 8.725347 5.916405 10.015813 10.416817 10.514001 7.920414 4.731581 1.789774 1.786998 0.000000 9.529587 2.046557 8.515677 7.628409 8.324332 10.004088 6.118625 8.173645 6.986746 8.470511 5.740283 10.444852 9.680372 5.344788 4.448931 11.953999 3.336047 3.940798 4.635579 1.100364 7.969027 8.643767 9.136233 10.407205 10.652206 7.808683 7.961422 7.046990 7.121320 8.763884 7.545299 10.268474 6.023611 12.388950 12.331826 12.479080 10.394952 3.641920 5.372982 5.289458 3.820984 0.000000 8.551308 2.133014 7.588335 6.621477 7.707511 9.029590 5.181716 7.339608 6.530217 7.399009 5.137586 9.532281 8.832110 4.197974 4.106712 11.042259 2.782943 2.852752 4.780012 1.107914 6.753520 8.131997 8.557329 9.273462 9.769423 7.209263 7.063805 6.868813 6.643905 7.505941 6.512796 9.480758 4.713745 11.572396 11.461138 11.440446 9.367602 2.341280 5.389515 5.619749 4.272794 1.804702 0.000000 9.122597 2.132894 7.717451 6.591904 7.682869 9.099459 5.179451 6.932035 6.552744 7.889777 5.139462 9.339537 8.438884 4.196651 4.111975 10.826234 2.783347 2.852340 4.795287 1.107895 6.865893 7.864950 8.629736 9.491965 9.865869 6.627564 6.547381 6.692471 6.928788 8.086304 7.118198 8.920834 4.713390 11.364711 11.095092 11.356463 9.888618 2.344470 5.685754 5.333321 4.314586 1.804700 1.808639 0.000000 0.6966794 0.1904059 0.1717170 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= 239 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12727 LenP2D= 40901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.30D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.193258159379 -849.314053691830 -0.120795532451 -849.569474991374 -0.255421299544 -849.575985086067 -0.006510094693 -849.593272499332 -0.017287413265 -849.594518775137 -0.001246275805 -849.594554649820 -0.000035874683 -849.594564815236 -0.000010165416 -849.595016194867 -0.000451379630 -849.595020693879 -0.000004499012 -849.595018511644 0.000002182235 -849.595021657054 -0.000003145410 -849.595021712179 -0.000000055125 -849.595021712749 -0.000000000570 -849.595021712961 -0.000000000211 -849.595021712994 -0.000000000033 -849.595021713008 -0.000000000014 -849.595021713 17 8.460470500902e+02 -5.215911884467e+03 1.901425778829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31960002e-01 8.14603115e-01 1.99365859e-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 44 8 8 6 6 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 -0.000079969 -0.024416667 -0.005035229 0.009718791 -0.002908594 -0.002848742 -0.000563160 0.001241241 0.009085932 -0.003985745 -0.001307356 0.001716110 -0.005921968 0.000687834 -0.005412477 0.006314160 -0.004553282 0.003134392 -0.006371843 0.000207509 0.006610413 0.005460614 0.002908481 -0.001591471 0.000035411 -0.010794211 -0.006688770 0.012924634 0.002506316 -0.003812099 -0.001325101 0.001970135 -0.000134032 -0.015034455 -0.005992557 0.000503610 0.011978903 0.010618148 -0.001409772 0.000414491 0.003387932 0.003050308 0.001690958 0.005706160 0.004725881 -0.006025427 0.005060369 -0.003055311 -0.003875518 -0.008496584 -0.008484990 0.002458658 0.004666268 0.003640436 0.010738706 -0.005811101 -0.005210903 0.005200137 -0.008895151 -0.008873308 0.001331952 -0.000584514 -0.004307696 -0.000372983 0.000596410 0.001275774 0.000561805 0.001208549 0.000650098 -0.000304615 -0.001092230 0.002209780 -0.002235605 -0.000212680 -0.001978881 0.001421059 0.000568060 0.001910742 0.001089931 -0.000238369 -0.000599459 0.000306629 -0.002000119 0.001361454 -0.000059550 0.002316525 -0.001656004 0.000900254 0.008572820 0.004370841 -0.002266744 0.006453200 0.002002587 -0.007157500 0.004578980 -0.003608495 -0.003039882 0.002434838 0.003174442 -0.002738402 -0.005365185 -0.003163937 0.000142474 0.004572495 -0.001524544 -0.003762018 -0.003078122 0.005165397 -0.012774179 0.001221202 0.000827271 0.004814312 0.003712485 0.003736812 -0.003453661 -0.005203708 -0.000716884 -0.003541197 -0.000841142 -0.005352971 -0.001900401 0.001380658 0.001412738 0.005981165 0.004337814 0.004195224 0.001698812 0.001659808 0.009136403 0.001606068 0.009217333 0.001569325 0.024416667 0.005278118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.604539982697 -849.604554034292 -0.000014051594 -849.604553851532 0.000000182759 -849.604554111398 -0.000000259866 -849.604554113946 -0.000000002547 -849.604554115373 -0.000000001427 -849.604554115439 -0.000000000066 -849.604554115425 0.000000000015 -849.604554115 8 8.451871111713e+02 -5.176636693516e+03 1.882277838198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783507 -18.752727 -9.950983 -9.946193 -9.930778 -9.906343 -9.902694 -9.901616 -9.901429 -9.901059 -9.897060 -9.895086 -9.895009 -9.893115 -9.891532 -9.889609 -9.887294 -9.887203 -9.882489 -9.876569 -0.958057 -0.918166 -0.785259 -0.758631 -0.718578 -0.705665 -0.684268 -0.674277 -0.648848 -0.634764 -0.613232 -0.606025 -0.591733 -0.565366 -0.548310 -0.521739 -0.511594 -0.484181 -0.461005 -0.445382 -0.436545 -0.429555 -0.421772 -0.408294 -0.404916 -0.398813 -0.386984 -0.384991 -0.374712 -0.370757 -0.368699 -0.361453 -0.353381 -0.351863 -0.347791 -0.342191 -0.331852 -0.328345 -0.323405 -0.313797 -0.310648 -0.304174 -0.301722 -0.290731 -0.285743 -0.271053 -0.266709 -0.257781 -0.255301 -0.249641 -0.211240 -0.202379 -0.198097 -0.177369 -0.026583 -0.012248 -0.004251 0.038168 0.047304 0.084048 0.086665 0.095860 0.096495 0.103416 0.106439 0.108525 0.116744 0.121774 0.131200 0.133759 0.134906 0.141974 0.142799 0.150953 0.154449 0.156307 0.158377 0.164736 0.170296 0.171989 0.176750 0.181108 0.185514 0.186995 0.191745 0.196441 0.201187 0.208290 0.211457 0.217948 0.221657 0.225404 0.232351 0.236399 0.241641 0.245833 0.256174 0.257531 0.266269 0.270705 0.272809 0.279003 0.296258 0.299644 0.306915 0.313585 0.318730 0.323416 0.329532 0.336401 0.343616 0.350378 0.353472 0.358289 0.371789 0.375658 0.377319 0.387792 0.394377 0.397398 0.403543 0.409565 0.415988 0.421514 0.426131 0.429681 0.436050 0.445171 0.450922 0.461947 0.469634 0.477411 0.482402 0.493874 0.496758 0.507061 0.522603 0.531647 0.544835 0.563827 0.564404 0.581832 0.587793 0.593204 0.606950 0.617516 0.627821 0.635146 0.641387 0.657866 0.675627 0.703562 0.730048 0.743896 0.745577 0.761338 0.803465 0.813267 0.816535 0.834740 0.842861 0.870628 0.875660 0.882791 0.893193 0.897419 0.917360 0.948946 0.959308 0.983372 0.988350 1.001415 1.013160 1.021862 1.026176 1.041946 1.046189 1.056160 1.060578 1.063781 1.068216 1.079684 1.085476 1.105180 1.111593 1.136491 1.150380 1.173167 1.178250 1.197585 1.203709 1.221208 1.234730 1.245380 1.254385 1.270629 1.290403 1.313585 1.316510 1.341138 1.394753 1.402355 1.417591 1.487488 1.545974 1.565742 1.716691 1.807297 22.331674 22.449477 22.518693 22.547898 22.594341 22.613435 22.614918 22.636367 22.654054 22.669265 22.674832 22.708046 22.721617 22.726348 22.740276 22.757398 22.779274 22.851511 41.513098 41.571672 29.116530 29.118707 15.955800 15.958355 15.958436 15.958413 15.956739 15.956763 15.954225 15.953850 15.955810 15.954122 15.953291 15.954079 15.956536 15.956510 15.955515 15.956137 15.956598 15.955655 2.532358 2.535530 1.406432 1.465870 1.481878 1.464894 1.541994 1.511374 1.511203 1.552700 1.471957 1.496855 1.616399 1.412463 1.439379 1.513415 1.464491 1.505479 1.353816 1.188446 1.352103 1.168043 1.431271 1.102003 1.105342 1.232588 1.065653 1.279328 1.206245 1.167896 1.207481 1.125653 1.195781 1.278195 1.145920 1.156716 1.105416 1.304208 1.242707 1.351410 1.295173 1.313917 1.360618 1.350413 1.651248 1.802430 1.799999 1.543898 1.517078 1.632821 2.143368 1.209944 1.169421 1.670268 1.393407 1.649353 1.387030 1.444163 1.865264 1.048952 1.216008 1.268727 1.189944 1.478638 1.434029 1.183023 1.133950 1.173121 1.333238 1.169809 1.306841 1.146631 1.201155 1.213526 1.367487 1.242953 1.305438 1.310782 1.033962 1.168846 1.109900 1.406083 1.151170 1.395905 1.301710 1.692466 1.262929 1.275642 1.472293 1.204601 1.393841 1.454630 1.247890 1.463865 1.325139 1.469227 1.508957 1.482057 1.428781 1.622007 1.334868 1.721095 1.873857 1.742382 1.492370 1.726447 1.637773 1.653812 1.718749 1.724825 1.628478 1.977625 1.823727 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57.401080 57.387500 57.398622 57.393027 105.848733 105.841425 8.451871111713D+02 PT5103.100S 2018-04-13T11:11:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C 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 -0.429260 -0.274279 0.348985 -0.335014 -0.517737 -0.642616 0.409619 -0.508843 -0.554431 -0.469976 0.160024 0.463123 -0.433940 -0.501828 0.151156 -0.856138 0.162955 -0.415174 -0.835045 -0.537593 0.230282 0.240606 0.220566 0.222951 0.199563 0.238292 0.220337 0.217840 0.243742 0.198312 0.249683 0.223971 0.242347 0.225220 0.231773 0.220396 0.340029 0.242140 0.224791 0.221096 0.279568 0.240175 0.221444 0.220887 0.00000 -9.90634 -9.90269 -9.90162 -9.90143 -9.90106 -9.89706 -9.89509 -9.89501 -9.89312 -9.89153 -9.88961 -9.88729 -9.88720 -9.88249 -9.87657 -0.95806 -0.91817 -0.78526 -0.75863 -0.71858 -0.70566 -0.68427 -0.67428 -0.64885 -0.63476 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0.84325 0.83925 -0.09943 0.07585 0.09386 1.17421 0.81429 0.72327 0.74175 0.88076 0.92783 0.91660 0.16535 0.25964 0.23107 1.17445 0.81384 0.76941 0.37357 0.75452 0.89112 0.88561 -0.03256 0.11151 0.10013 1.17430 0.81408 0.74292 0.54032 0.92731 0.85922 0.85698 0.08778 0.20152 0.19488 1.17417 0.81429 0.72048 0.73361 0.94607 0.89552 0.89558 0.25493 0.19128 0.19939 1.17435 0.81431 0.74804 0.68402 0.85010 0.88788 0.89622 0.16279 0.15621 0.16119 0.51579 0.25788 0.51590 0.24549 0.51287 0.26609 0.51044 0.27777 0.51094 0.27697 0.51037 0.25126 0.51262 0.26785 0.51298 0.26760 0.51139 0.24231 0.51543 0.29094 0.51924 0.22559 0.51597 0.27114 0.51756 0.24643 0.50820 0.26997 0.51087 0.26054 0.50825 0.27436 0.49139 0.16541 0.51648 0.24735 0.50893 0.26867 0.50819 0.26986 0.50808 0.21719 0.51342 0.24540 0.51185 0.26937 0.51191 0.26950 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 44 O O C C 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 -0.438589 -0.278975 0.384652 -0.328683 -0.517684 -0.646356 0.395057 -0.505047 -0.565864 -0.478476 0.155709 0.434512 -0.413781 -0.491897 0.155570 -0.834783 0.158390 -0.399300 -0.825330 -0.535111 0.226329 0.238608 0.221043 0.211791 0.212091 0.238370 0.219531 0.219416 0.246304 0.193631 0.255171 0.212886 0.236004 0.221837 0.228591 0.217387 0.343203 0.236167 0.222394 0.221951 0.274734 0.241172 0.218784 0.218590 0.00000 -1.50811930e-01 8.66187300e-01 2.97406004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3833 2.2016 0.7559 2.3591 -101.5899 -126.5569 -118.4605 5.1683 3.3007 4.8285 13.9459 -11.0211 -2.9247 5.1683 3.3007 4.8285 55.3166 87.1084 -3.6543 16.8067 31.9762 37.2092 6.4055 17.8653 -12.3282 14.3261 -5822.4753 -1616.5479 -760.6785 312.0637 88.2299 -1.6132 -14.3940 -60.8176 -40.7488 -1302.0031 -1205.7586 -382.4083 -15.1547 10.3932 33.2969 0 -849.6045541 5.764E-9 3.569E-5 10.3684247,-8.1939451,-2.1744796,3.8424997,2.4539875,3.5898585 C01 [X(C18H24O2)] -0.1508119 0.8661873 0.297406 @ 0.000024194 -0.000083776 0.000011125 0.000148611 -0.000002477 -0.000024177 -0.000030331 -0.000013990 0.000019538 0.000002730 -0.000011444 -0.000026115 -0.000028137 0.000014561 -0.000019726 0.000063637 -0.000054039 0.000034872 -0.000031239 -0.000017900 -0.000004018 -0.000033689 -0.000006794 -0.000029712 0.000019468 -0.000053546 -0.000043116 0.000018865 0.000109007 -0.000001423 -0.000018110 0.000047453 0.000054381 -0.000057175 0.000044136 -0.000002951 0.000107876 -0.000019134 0.000002973 0.000082914 -0.000001300 -0.000010305 0.000019419 0.000056874 0.000059626 -0.000014160 0.000039715 -0.000009977 -0.000180428 -0.000027328 -0.000035224 -0.000041398 0.000031867 0.000029696 0.000083030 -0.000080200 -0.000033386 -0.000011897 -0.000040618 -0.000024473 -0.000004680 0.000014728 -0.000000794 0.000018577 -0.000008916 0.000009065 -0.000001045 -0.000009384 0.000003400 -0.000001421 0.000013007 0.000004313 -0.000009972 0.000017242 -0.000011173 -0.000001394 0.000014818 0.000002539 0.000003694 0.000000955 0.000009793 -0.000005291 0.000003248 0.000009228 0.000001466 0.000013562 0.000016133 0.000006052 -0.000007356 0.000009619 -0.000020356 -0.000013924 0.000002552 -0.000029123 -0.000010750 -0.000020175 -0.000007341 -0.000001464 -0.000001778 0.000004367 -0.000006055 0.000000472 0.000021530 -0.000012432 0.000006424 0.000008132 -0.000018789 -0.000012206 -0.000035304 0.000028859 -0.000007524 -0.000015404 -0.000003386 -0.000007270 -0.000031810 0.000019816 -0.000006331 -0.000005715 0.000006807 0.000008748 -0.000016857 0.000011612 0.000025268 -0.000002702 -0.000001099 0.000000627 -0.000002077 0.000013048 0.000004471 0.000002494 0.000004782 0.000006990 248.19139999999987 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000289518 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3687.inp" -scrdir="/scratch/" chk=000289518-Freq.chk nprocshared=4 mem=3GB #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 000289518 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000073 0.063996 0.013383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.5671678062 248 576 248 74 74 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 44 44 44 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 0 248.19139999999987 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.614906 0.000000 2.528603 6.548047 0.000000 3.868863 5.771834 1.559153 0.000000 3.038115 6.284338 1.552584 2.520328 0.000000 2.975694 8.055023 1.556704 2.563564 2.557943 0.000000 4.408436 4.245344 2.559520 1.528865 2.937581 3.929797 0.000000 5.105891 6.384329 2.585546 1.560722 3.088568 2.997780 2.513450 0.000000 3.654387 4.941766 2.582853 3.007902 1.547989 3.952137 2.569171 3.749043 0.000000 1.473385 6.572765 1.555176 2.532171 2.553483 2.516398 3.056550 3.933891 3.054335 0.000000 4.374706 3.712332 2.945995 2.576445 2.600416 4.453525 1.426232 3.406954 1.527820 3.328478 0.000000 4.488283 8.545802 2.610683 2.935921 3.318133 1.522179 4.393638 2.533978 4.710053 3.889719 5.062618 0.000000 5.273185 7.864503 2.941069 2.575056 3.507050 2.516672 3.875115 1.512313 4.622540 4.372863 4.664277 1.359599 0.000000 5.537880 3.752034 3.827707 2.540465 4.348150 5.072383 1.411275 3.264401 3.854034 4.118009 2.445939 5.397804 4.702691 0.000000 5.493896 2.402603 4.353130 3.881700 3.906241 5.874208 2.473338 4.605095 2.540814 4.528473 1.424328 6.460101 5.960422 2.832518 0.000000 5.388559 10.052274 3.970559 4.441195 4.555366 2.575687 5.909468 3.939530 6.041036 5.084833 6.537092 1.516336 2.522332 6.890621 7.937906 0.000000 6.437275 1.412172 5.191398 4.361525 5.052795 6.678375 2.834950 5.030757 3.846913 5.299317 2.454010 7.160735 6.505086 2.433759 1.424705 8.672160 0.000000 6.463131 2.487043 4.991302 3.850177 5.241318 6.351725 2.462246 4.490432 4.369700 5.137833 2.843117 6.717980 5.980204 1.409751 2.471567 8.222950 1.414782 0.000000 6.051724 2.795399 5.292155 5.138849 4.482171 6.784746 3.871481 5.801616 2.945240 5.393346 2.563288 7.441072 7.041823 4.350254 1.517941 8.848475 2.547540 3.855181 0.000000 8.713101 1.461731 7.586250 6.622593 7.510228 9.046310 5.133415 7.178397 6.262631 7.575034 4.911476 9.461075 8.688500 4.275628 3.739464 10.971085 2.458151 2.866444 4.255941 0.000000 4.087364 6.243327 2.176806 1.111330 3.478227 2.809163 2.161221 2.164700 3.986786 2.696518 3.423427 3.183397 2.922839 2.672624 4.607061 4.572467 4.845028 4.066417 5.955450 6.916166 0.000000 4.027726 6.630698 2.176072 2.761132 1.106528 2.766012 3.302205 2.716111 2.193338 3.504660 3.068144 2.992096 2.966418 4.645260 4.319448 4.158058 5.411194 5.556506 4.892105 7.828348 3.785806 0.000000 2.696129 7.091557 2.181804 3.485844 1.106321 2.772250 3.959690 4.073066 2.172104 2.793905 3.498036 3.713473 4.215400 5.366652 4.692954 4.690800 5.931700 6.220401 5.019910 8.375533 4.324104 1.779036 0.000000 2.986483 8.523491 2.195855 2.998587 3.488101 1.115246 4.377837 3.631098 4.741592 2.564245 5.078414 2.145115 3.151483 5.344052 6.464208 2.889352 7.137589 6.667645 7.461113 9.417636 2.823162 3.838004 3.652001 0.000000 2.810341 8.653377 2.186450 3.499165 2.651582 1.111312 4.714655 3.894931 4.135295 2.904793 4.965961 2.149717 3.301925 5.963908 6.360218 2.713476 7.324516 7.165533 7.065826 9.746587 3.863032 2.879573 2.410140 1.775469 0.000000 5.473748 5.991499 2.996604 2.192909 2.921432 3.604998 2.620010 1.110516 3.354569 4.396218 3.098015 3.167583 2.158370 3.457154 4.173275 4.500279 4.724961 4.441452 5.211426 6.886837 3.067382 2.314460 3.935649 4.429077 4.301332 0.000000 5.976428 6.345244 3.516940 2.182541 4.127350 3.916259 2.820076 1.108517 4.583390 4.688167 3.921984 3.337619 2.161152 3.070176 4.922017 4.619938 5.040154 4.258077 6.239700 6.932877 2.394503 3.782332 5.145445 4.358816 4.893097 1.759881 0.000000 4.579278 5.044451 3.507614 3.863769 2.179835 4.720924 3.361975 4.273609 1.107838 4.125609 2.170070 5.285780 5.102380 4.545922 2.762796 6.533112 4.138984 4.873470 2.720042 6.432859 4.914619 2.402991 2.618041 5.622622 4.787071 3.613753 5.092385 0.000000 3.240631 5.122135 3.026860 3.700887 2.177289 4.380502 3.217748 4.688587 1.110560 2.949201 2.149296 5.393712 5.497549 4.404318 2.846207 6.663615 4.159928 4.799671 2.954297 6.469697 4.526114 3.063656 2.355660 5.029754 4.422926 4.416203 5.515087 1.759334 0.000000 2.136170 6.979223 2.188747 2.727476 3.512411 2.769323 3.390734 4.145905 4.037140 1.113144 4.015248 4.040477 4.523956 4.163782 5.160640 5.165379 5.688960 5.272727 6.186053 7.814279 2.416218 4.340351 3.822912 2.379439 3.358831 4.830978 4.714932 5.127669 3.983168 0.000000 2.044920 5.672049 2.209664 2.809400 2.784728 3.494606 2.736042 4.297297 2.676630 1.100504 2.741558 4.764272 5.034995 3.700665 3.723883 6.056226 4.483974 4.482610 4.537503 6.699657 3.075396 3.810169 3.119487 3.635489 3.869820 4.597643 4.965215 3.763758 2.365452 1.791422 0.000000 6.349692 8.530687 4.035453 3.561709 4.472100 3.514035 4.743584 2.237852 5.540934 5.471543 5.536054 2.125500 1.099893 5.420238 6.750360 2.729513 7.215553 6.643648 7.820726 9.283442 3.838574 3.769685 5.154858 4.083240 4.196954 2.669665 2.506109 5.893022 6.476991 5.583886 6.121118 0.000000 5.926080 4.648747 4.157544 2.725419 4.962758 5.160347 2.168954 3.302032 4.734456 4.456244 3.438792 5.345847 4.610492 1.097359 3.929856 6.766770 3.427178 2.169047 5.447540 4.925744 2.447443 5.199640 5.977266 5.265213 6.162203 3.765583 2.834244 5.480352 5.297826 4.243164 4.230964 5.240199 0.000000 5.368485 10.428169 4.251786 5.004229 4.537122 2.877805 6.392556 4.577469 6.070939 5.327632 6.806296 2.178341 3.247877 7.508858 8.199808 1.108576 9.080053 8.786488 8.947169 11.450940 5.293468 4.119132 4.436654 3.346172 2.571685 4.947957 5.395288 6.456500 6.625005 5.578649 6.289963 3.486041 7.516795 0.000000 6.428590 10.485807 4.784463 4.990316 5.295178 3.527831 6.421090 4.171539 6.717322 6.009729 7.108336 2.182127 2.659558 7.294019 8.465657 1.104007 9.121692 8.611771 9.410999 11.342840 5.112940 4.725326 5.536660 3.856467 3.760150 4.676738 4.676694 7.120656 7.448260 6.062030 6.930827 2.398152 7.098569 1.790413 0.000000 5.415927 10.600758 4.348198 4.858526 5.181865 2.837686 6.376548 4.590073 6.661485 5.194061 7.106090 2.178080 3.265206 7.284420 8.521918 1.108965 9.198993 8.661014 9.489555 11.469312 4.760522 4.973207 5.255466 2.713812 2.985743 5.309023 5.181392 7.273254 7.172754 5.078151 6.240269 3.527468 7.056695 1.776684 1.789038 0.000000 0.990101 8.472909 2.774382 4.166382 3.452487 2.664461 4.984448 5.252565 4.369499 2.023645 5.112916 4.158817 5.144265 6.109701 6.324571 4.829172 7.241979 7.156323 6.940518 9.540774 4.271081 4.285633 3.032980 2.485742 2.347670 5.726488 6.132847 5.255017 4.095383 2.370226 2.872809 6.173234 6.368276 4.776357 5.910175 4.721559 0.000000 7.393588 2.767452 5.946845 4.710313 6.300475 7.238465 3.445798 5.260771 5.463197 6.040194 3.936782 7.535849 6.733057 2.170857 3.468167 9.017091 2.191977 1.093789 4.738091 2.548412 4.750496 6.587558 7.288650 7.467410 8.110119 5.280479 4.837766 5.951209 5.867510 6.037667 5.399818 7.314761 2.488682 9.654602 9.347199 9.408704 8.062976 0.000000 5.493938 3.598887 5.199226 5.339817 4.361849 6.672519 4.214935 6.190328 2.842734 5.065824 2.864447 7.518421 7.316575 4.861020 2.179222 8.877343 3.303174 4.517541 1.106779 5.025162 6.128430 4.957289 4.686780 7.302849 6.826927 5.692641 6.753394 2.730609 2.444880 5.922319 4.165779 8.183692 5.936458 8.893612 9.545895 9.455147 6.424747 5.430428 0.000000 6.403159 3.529063 5.457343 5.363305 4.403641 6.846928 4.251857 5.772527 2.968078 5.811847 2.909644 7.358815 6.919290 4.874977 2.180193 8.698550 3.269608 4.502699 1.107576 4.955657 6.303432 4.601436 4.904101 7.650903 7.049663 5.012115 6.271219 2.343861 3.191331 6.689026 5.098376 7.611648 5.954563 8.717888 9.195563 9.440579 7.226563 5.406630 1.777150 0.000000 7.005553 2.282642 6.298223 6.020257 5.565684 7.813237 4.639867 6.669548 4.031572 6.319492 3.469883 8.451149 7.981907 4.840760 2.167236 9.881640 2.626801 4.039318 1.099528 3.659989 6.760506 5.958645 6.113553 8.446690 8.134898 6.080119 6.986802 3.798592 3.987162 7.036350 5.394889 8.725347 5.916406 10.015813 10.416818 10.514002 7.920414 4.731582 1.789775 1.786998 0.000000 9.529587 2.046557 8.515678 7.628409 8.324333 10.004088 6.118625 8.173646 6.986746 8.470511 5.740283 10.444853 9.680372 5.344788 4.448932 11.953999 3.336047 3.940798 4.635580 1.100364 7.969028 8.643767 9.136233 10.407206 10.652206 7.808683 7.961422 7.046991 7.121320 8.763884 7.545299 10.268474 6.023612 12.388950 12.331826 12.479081 10.394952 3.641920 5.372983 5.289458 3.820984 0.000000 8.551308 2.133014 7.588336 6.621477 7.707512 9.029590 5.181716 7.339609 6.530217 7.399009 5.137586 9.532281 8.832111 4.197974 4.106712 11.042259 2.782943 2.852752 4.780012 1.107913 6.753520 8.131997 8.557329 9.273463 9.769424 7.209263 7.063805 6.868813 6.643905 7.505941 6.512796 9.480758 4.713746 11.572396 11.461139 11.440447 9.367601 2.341280 5.389515 5.619749 4.272793 1.804701 0.000000 9.122596 2.132893 7.717451 6.591903 7.682869 9.099458 5.179450 6.932035 6.552743 7.889776 5.139462 9.339537 8.438883 4.196650 4.111975 10.826234 2.783347 2.852339 4.795286 1.107894 6.865892 7.864950 8.629736 9.491965 9.865869 6.627564 6.547380 6.692471 6.928787 8.086304 7.118198 8.920833 4.713390 11.364711 11.095092 11.356463 9.888617 2.344469 5.685754 5.333320 4.314586 1.804700 1.808638 0.000000 C18H24O2 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 0 248.19139999999987 AuxInfo=1/0/N:16,19,20,13,14,8,18,9,5,6,10,12,15,11,7,4,17,3,1,2/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,17.3/rA:44OOCCCCC3CCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s1s3;s7s9;s6;s8s12;s7;s11;s12;s2s15;s14s17;s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s13;s14;s16;s16;s16;s1;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6966794 0.1904059 0.1717170 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= 14196 NPrTT= 71368 LenC2= 12727 LenP2D= 40901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.30D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.227927812183 -849.339480687190 -0.111552875007 -849.578606331994 -0.239125644804 -849.586371129234 -0.007764797240 -849.602818768768 -0.016447639534 -849.604236715497 -0.001417946730 -849.604279857513 -0.000043142016 -849.604289802272 -0.000009944759 -849.604615015398 -0.000325213126 -849.604618065148 -0.000003049750 -849.604616155892 0.000001909256 -849.604619201053 -0.000003045161 -849.604619244915 -0.000000043862 -849.604619245631 -0.000000000716 -849.604619245852 -0.000000000221 -849.604619245885 -0.000000000033 -849.604619245859 0.000000000025 -849.604619246 17 8.451866382302e+02 -5.176635725974e+03 1.882277300691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.66D+02 1.09D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.10D+02 2.42D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.12D-01 3.76D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.17D-05 6.56D-04. 68 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.30D-09 6.80D-06. 5 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.55D-13 7.67D-08. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.38D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.879 7.998 178.595 -0.011 -14.476 146.689 414.393 25.899 335.743 12.709 -44.573 268.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6443.300S 2018-04-13T11:38:53.000+02:00 -18.78351 -18.75271 -9.95100 -9.94619 -9.93077 -9.90635 -9.90269 -9.90164 -9.90145 -9.90108 -9.89706 -9.89510 -9.89504 -9.89313 -9.89153 -9.88961 -9.88729 -9.88720 -9.88250 -9.87658 -0.95806 -0.91816 -0.78527 -0.75864 -0.71858 -0.70567 -0.68427 -0.67428 -0.64885 -0.63477 -0.61323 -0.60603 -0.59174 -0.56537 -0.54831 -0.52175 -0.51160 -0.48418 -0.46101 -0.44539 -0.43655 -0.42955 -0.42177 -0.40830 -0.40492 -0.39881 -0.38699 -0.38499 -0.37471 -0.37076 -0.36870 -0.36146 -0.35338 -0.35186 -0.34779 -0.34219 -0.33186 -0.32835 -0.32341 -0.31380 -0.31066 -0.30418 -0.30173 -0.29074 -0.28574 -0.27106 -0.26671 -0.25779 -0.25531 -0.24965 -0.21124 -0.20238 -0.19810 -0.17737 -0.02659 -0.01226 -0.00425 0.03817 0.04730 0.08404 0.08666 0.09583 0.09649 0.10341 0.10643 0.10851 0.11674 0.12175 0.13120 0.13375 0.13490 0.14197 0.14276 0.15095 0.15445 0.15630 0.15837 0.16473 0.17032 0.17199 0.17675 0.18110 0.18551 0.18699 0.19173 0.19644 0.20118 0.20828 0.21144 0.21793 0.22164 0.22539 0.23234 0.23639 0.24163 0.24584 0.25617 0.25751 0.26627 0.27071 0.27279 0.27899 0.29624 0.29963 0.30685 0.31358 0.31866 0.32339 0.32952 0.33632 0.34362 0.35037 0.35345 0.35823 0.37178 0.37563 0.37727 0.38778 0.39436 0.39740 0.40351 0.40949 0.41596 0.42144 0.42613 0.42965 0.43598 0.44509 0.45090 0.46193 0.46959 0.47742 0.48239 0.49386 0.49673 0.50701 0.52257 0.53163 0.54484 0.56379 0.56439 0.58182 0.58780 0.59318 0.60696 0.61751 0.62781 0.63513 0.64139 0.65787 0.67562 0.70356 0.73005 0.74395 0.74556 0.76134 0.80348 0.81324 0.81653 0.83474 0.84284 0.87060 0.87567 0.88278 0.89318 0.89741 0.91731 0.94892 0.95929 0.98335 0.98835 1.00141 1.01314 1.02186 1.02616 1.04191 1.04617 1.05615 1.06057 1.06378 1.06816 1.07967 1.08544 1.10517 1.11159 1.13648 1.15036 1.17316 1.17824 1.19755 1.20369 1.22120 1.23473 1.24537 1.25439 1.27064 1.29040 1.31355 1.31647 1.34109 1.39474 1.40234 1.41758 1.48748 1.54593 1.56573 1.71669 1.80729 22.33166 22.44948 22.51869 22.54790 22.59433 22.61344 22.61491 22.63636 22.65405 22.66926 22.67483 22.70805 22.72160 22.72634 22.74027 22.75740 22.77926 22.85149 41.51311 41.57167 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 44 O O C C 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 -0.438567 -0.278955 0.385780 -0.329372 -0.518409 -0.646767 0.394703 -0.504856 -0.565545 -0.478660 0.155919 0.434612 -0.413718 -0.491969 0.155429 -0.834735 0.158449 -0.399135 -0.825311 -0.535043 0.226410 0.238728 0.221075 0.211831 0.212093 0.238386 0.219539 0.219398 0.246273 0.193644 0.255181 0.212834 0.236057 0.221831 0.228568 0.217383 0.343185 0.236125 0.222414 0.221972 0.274738 0.241159 0.218760 0.218564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.095382 -0.278955 0.385780 -0.102962 -0.058605 -0.222843 0.394703 -0.046931 -0.099874 -0.029835 0.155919 0.434612 -0.200883 -0.255912 0.155429 -0.166953 0.158449 -0.163010 -0.106188 0.143440 0.00000 1.57097089e-01 -8.93800579e-01 1.94662316e-01 2.68878636e+02 7.99774748e+00 1.78594755e+02 -1.07144206e-02 -1.44756370e+01 1.46689003e+02 -0.0010 -0.0009 -0.0007 1.3916 11.0650 15.2620 43.5591 54.3089 70.9032 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 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|A|A|A 43.5382 54.2909 70.8981 90.5068 99.8020 112.5564 136.4478 147.7361 162.6688 182.3038 192.1249 220.6832 247.8568 253.3493 259.7847 271.7726 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