Gaussian 09 GINC-KIMIK2069 CBGUSER 000296691 EM64L-G09RevD.01 22-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 276.20149999999984 0 1 AuxInfo=1/0/N:14,15,16,22,21,19,20,17,18,12,13,10,11,7,6,5,8,9,4,3,1,2/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:42OOO1CCC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s2s3s4;s2;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s17s18;s19s20;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9212.inp" -scrdir="/scratch/" chk=000296691.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 000296691 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 16 16 16 12 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 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 4 5 8 9 8 5 6 8 7 23 10 11 12 13 14 15 16 17 24 18 25 19 26 20 27 28 29 30 31 32 33 34 35 36 21 37 21 38 22 39 22 40 41 42 1.4579 1.4659 1.3501 1.5006 1.2111 1.5233 1.4904 1.5212 1.4858 1.0985 1.4022 1.4026 1.4028 1.4026 1.5204 1.5254 1.5208 1.3969 1.0925 1.3968 1.0941 1.3965 1.0953 1.3975 1.0889 1.0977 1.0945 1.1023 1.0989 1.0973 1.0944 1.1019 1.0948 1.0968 1.3989 1.0888 1.3992 1.089 1.3989 1.0886 1.3991 1.0889 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 5 5 6 1 1 4 4 7 4 4 10 5 5 12 2 2 3 2 2 2 14 14 15 6 6 17 6 6 18 7 7 19 7 7 20 9 9 9 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 10 10 21 11 11 21 12 12 22 13 13 22 17 17 18 19 19 20 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 6 8 6 8 8 7 23 7 23 23 10 11 11 12 13 13 3 4 4 14 15 16 15 16 16 17 24 24 18 25 25 19 26 26 20 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 21 38 38 22 39 39 22 40 40 18 41 41 20 42 42 121.4104 116.1431 116.0975 120.7682 119.2482 114.1867 116.5179 112.9766 121.6563 117.9404 115.921 119.7486 119.9284 120.3205 120.3872 119.4545 120.1562 125.1143 110.0725 124.812 108.1567 99.7903 108.0021 113.225 113.4043 113.1194 119.71 119.4412 120.8488 119.6095 119.9096 120.475 119.8703 118.985 121.1434 119.6639 120.3646 119.9706 111.7038 111.6359 111.3217 107.9088 106.5569 107.4603 111.1122 111.4822 111.3648 106.3756 108.0936 108.2049 111.2762 111.6125 111.6512 107.3723 106.898 107.7885 120.0926 119.8457 120.0616 120.1848 119.7751 120.0399 120.0439 119.9226 120.0333 120.2043 119.824 119.9717 120.0819 119.9642 119.9538 120.0595 120.0042 119.9363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 1 1 4 4 23 23 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 15 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 4 14 15 16 7 23 7 23 10 11 10 11 10 11 2 3 2 3 2 3 12 13 12 13 12 13 17 24 17 24 18 25 18 25 19 26 19 26 20 27 20 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 42 0.7613 -179.6199 60.4495 178.9867 -62.6517 -152.4958 2.7765 -0.8657 154.4066 -10.1044 169.316 -77.8794 101.541 129.1522 -51.4274 18.7522 -161.6276 86.0643 -94.3155 -120.5236 59.0966 2.253 -177.2295 -65.3249 115.1926 138.9354 -40.5472 179.2218 -0.8252 -0.1962 179.7567 -179.103 1.7782 0.3141 -178.8047 -179.0314 1.3811 0.4476 -179.14 179.3548 -0.9991 -0.129 179.5171 50.1559 171.0817 -68.8306 -59.4447 61.4811 -178.4311 169.9146 -69.1595 50.9282 55.907 -62.5655 176.4726 170.6251 52.1526 -68.8093 -58.5919 -177.0643 61.9738 66.5601 -173.511 -52.7926 -53.2868 66.6421 -172.6396 176.0199 -64.0512 56.6671 -0.065 179.8878 179.9827 -0.0645 -0.1713 179.9994 178.9424 -0.8869 -0.3788 179.4597 179.1997 -0.9619 -0.2582 179.7484 -179.9058 0.1008 0.2073 -179.9309 -179.7454 0.1164 -0.0883 -179.9502 179.7405 -0.1213 -0.0072 -179.9763 -179.8454 0.1855 0.3275 -179.7034 -179.6791 0.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13284 LenP2D= 42163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00409 0.00482 0.00494 0.00502 0.00941 0.01248 0.01613 0.01662 0.02021 0.02058 0.02066 0.02087 0.02091 0.02098 0.02101 0.02103 0.02108 0.02110 0.02110 0.02112 0.02113 0.02117 0.02119 0.02121 0.02619 0.02871 0.03406 0.03767 0.04251 0.04984 0.05488 0.05602 0.05630 0.05714 0.05831 0.05879 0.06788 0.08184 0.13864 0.14846 0.15885 0.15964 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16007 0.16011 0.16022 0.16115 0.16568 0.16837 0.18283 0.19149 0.20387 0.21497 0.21966 0.22000 0.22010 0.22028 0.23386 0.23505 0.24068 0.25006 0.25298 0.27112 0.28026 0.28708 0.29742 0.30226 0.30764 0.30900 0.32379 0.33235 0.33301 0.33678 0.33784 0.33847 0.33939 0.34021 0.34030 0.34161 0.34240 0.34305 0.34349 0.34372 0.34556 0.34591 0.34935 0.34942 0.34946 0.34954 0.34957 0.34971 0.35124 0.35248 0.41574 0.41608 0.41733 0.41848 0.43540 0.45329 0.45361 0.45503 0.45781 0.45844 0.46055 0.46141 0.47820 0.54690 0.91257 RFO step: Lambda=-2.83559165D-07. 1 2 0.00172128 0.00000095 0.00000053 0.00000023 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 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 2.83017 2.84929 2.59526 2.91100 2.37477 2.89335 2.85926 2.88329 2.82329 2.07843 2.68016 2.68318 2.67932 2.68102 2.91165 2.90435 2.91133 2.66845 2.06881 2.66873 2.06810 2.66828 2.06911 2.66736 2.07303 2.08624 2.08930 2.08039 2.08489 2.08553 2.08760 2.08107 2.08894 2.08646 2.67175 2.07085 2.67291 2.07091 2.67347 2.07120 2.67345 2.07046 2.07085 2.07070 2.11373 2.00965 2.04900 2.07738 2.06012 2.02055 2.04565 1.97873 2.17625 1.98645 2.02399 2.07493 2.12277 2.08530 2.11605 2.08159 2.08534 2.20231 1.95262 2.12789 1.91247 1.77205 1.89286 1.95307 1.97008 1.95185 2.09905 2.07159 2.11250 2.09345 2.08794 2.10180 2.09528 2.07103 2.11666 2.10017 2.09068 2.09232 1.93251 1.90138 1.94428 1.88907 1.89726 1.89823 1.93081 1.93223 1.91710 1.88963 1.89720 1.89604 1.94058 1.90567 1.93002 1.89379 1.90463 1.88805 2.09868 2.08883 2.09566 2.10327 2.08571 2.09421 2.10050 2.09023 2.09241 2.09560 2.09207 2.09550 2.08661 2.09858 2.09799 2.08937 2.09802 2.09576 -0.01921 3.09346 1.05305 3.12066 -1.10447 -2.66525 -0.00245 -0.06158 2.60123 -0.03419 3.08682 -1.21849 1.90252 2.44920 -0.71298 0.43822 -2.73088 1.63236 -1.53673 -2.02991 1.08418 0.12471 -2.99495 -1.09120 2.07232 2.53832 -0.58134 3.12015 -0.03181 -0.00130 3.12992 -3.11955 0.02079 0.00134 -3.14151 -3.12787 -0.00850 -0.00825 3.11112 3.13646 -0.01104 0.01640 -3.13110 0.91199 2.98753 -1.20162 -1.03958 1.03596 3.12999 3.02342 -1.18423 0.90981 1.02081 -1.07401 3.11526 3.05904 0.96422 -1.12970 -0.99419 -3.08901 1.10026 1.16266 -3.03153 -0.95609 -0.95989 1.12911 -3.07863 3.10247 -1.09172 0.98372 0.00004 3.13587 -3.13094 0.00490 -0.00011 3.13883 -3.14044 -0.00150 -0.00388 3.12708 -3.12265 0.00831 -0.01241 3.13591 3.13509 0.00023 0.00119 3.14118 -3.13462 0.00536 -0.00115 -3.14114 -3.14009 0.00311 0.00794 3.14091 -3.12301 0.00997 0.00020 -3.13278 3.13506 0.00207 -0.00006 -0.00003 0.00015 -0.00003 0.00007 -0.00004 0.00007 -0.00007 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00008 0.00000 -0.00001 -0.00007 0.00010 0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00010 0.00013 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00066 0.00012 0.00025 -0.00035 -0.00022 0.00034 0.00019 0.00020 0.00024 0.00009 0.00011 0.00039 0.00023 0.00025 -0.00076 -0.00090 -0.00083 -0.00082 -0.00096 -0.00089 -0.00091 -0.00105 -0.00098 0.00003 0.00004 -0.00005 0.00010 0.00010 0.00002 0.00020 0.00021 0.00013 0.00004 0.00002 0.00018 0.00016 0.00000 0.00002 0.00012 0.00013 -0.00004 0.00004 -0.00044 -0.00035 0.00018 0.00008 0.00006 -0.00005 -0.00006 0.00004 -0.00004 0.00006 0.00004 -0.00006 0.00003 -0.00007 -0.00013 0.00001 -0.00021 -0.00007 0.00006 -0.00008 0.00016 0.00002 -0.00007 -0.00019 0.00043 -0.00003 0.00014 -0.00007 0.00027 -0.00012 -0.00004 0.00008 0.00010 -0.00005 -0.00001 -0.00002 0.00013 0.00002 0.00022 -0.00006 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00025 -0.00045 -0.00010 -0.00007 -0.00005 0.00040 0.00049 0.00002 -0.00003 0.00002 -0.00026 -0.00042 0.00060 -0.00018 -0.00006 0.00002 0.00004 -0.00006 -0.00024 0.00029 0.00002 0.00007 0.00024 -0.00015 0.00005 -0.00021 0.00014 -0.00002 -0.00013 0.00005 0.00010 -0.00015 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00017 -0.00015 0.00005 -0.00005 0.00026 0.00006 -0.00004 0.00000 -0.00025 0.00023 0.00006 0.00001 0.00006 -0.00014 -0.00009 0.00005 0.00015 -0.00002 0.00000 -0.00004 0.00004 0.00011 -0.00012 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00011 0.00006 0.00005 0.00001 -0.00002 0.00001 0.00016 -0.00018 0.00009 -0.00004 -0.00014 0.00011 -0.00056 0.00077 0.00009 0.00130 0.00102 0.00156 0.00128 0.00104 0.00077 -0.00189 -0.00222 -0.00200 -0.00233 -0.00150 -0.00183 -0.00024 -0.00061 -0.00052 -0.00090 0.00010 -0.00028 -0.00025 -0.00048 0.00001 -0.00022 0.00024 0.00004 -0.00004 -0.00024 -0.00020 0.00009 0.00018 0.00047 0.00015 0.00024 -0.00022 -0.00013 0.00032 0.00006 0.00007 0.00031 0.00005 0.00006 0.00068 0.00042 0.00043 -0.00069 -0.00095 -0.00081 -0.00069 -0.00096 -0.00081 -0.00092 -0.00118 -0.00104 0.00018 0.00018 0.00001 -0.00005 -0.00005 -0.00022 0.00028 0.00029 0.00012 0.00004 0.00002 0.00027 0.00025 0.00002 0.00002 0.00023 0.00023 -0.00003 0.00003 -0.00032 -0.00026 0.00011 0.00005 0.00002 -0.00004 -0.00006 0.00003 -0.00003 0.00005 0.00003 -0.00006 0.00002 -0.00006 -0.00009 -0.00001 -0.00015 -0.00008 0.00005 -0.00003 0.00011 0.00003 2.83010 2.84910 2.59569 2.91097 2.37491 2.89327 2.85952 2.88318 2.82325 2.07851 2.68027 2.68312 2.67931 2.68101 2.91178 2.90437 2.91155 2.66839 2.06883 2.66875 2.06805 2.66829 2.06911 2.66735 2.07304 2.08628 2.08934 2.08033 2.08486 2.08551 2.08761 2.08103 2.08895 2.08647 2.67178 2.07085 2.67286 2.07092 2.67346 2.07120 2.67347 2.07046 2.07084 2.07071 2.11348 2.00920 2.04891 2.07731 2.06007 2.02095 2.04614 1.97875 2.17622 1.98647 2.02374 2.07451 2.12337 2.08512 2.11599 2.08162 2.08538 2.20225 1.95238 2.12818 1.91249 1.77211 1.89310 1.95292 1.97013 1.95164 2.09919 2.07157 2.11237 2.09350 2.08804 2.10165 2.09526 2.07103 2.11667 2.10014 2.09069 2.09234 1.93234 1.90123 1.94433 1.88902 1.89753 1.89830 1.93077 1.93223 1.91684 1.88987 1.89725 1.89605 1.94063 1.90553 1.92994 1.89384 1.90478 1.88803 2.09868 2.08879 2.09570 2.10338 2.08559 2.09422 2.10049 2.09025 2.09240 2.09561 2.09204 2.09552 2.08650 2.09864 2.09804 2.08938 2.09800 2.09577 -0.01905 3.09327 1.05314 3.12062 -1.10461 -2.66514 -0.00301 -0.06081 2.60132 -0.03289 3.08784 -1.21693 1.90380 2.45024 -0.71221 0.43633 -2.73310 1.63037 -1.53906 -2.03141 1.08235 0.12448 -2.99556 -1.09172 2.07142 2.53842 -0.58163 3.11991 -0.03229 -0.00129 3.12970 -3.11931 0.02082 0.00130 3.14143 -3.12806 -0.00842 -0.00807 3.11158 3.13660 -0.01080 0.01618 -3.13123 0.91232 2.98760 -1.20154 -1.03927 1.03601 3.13006 3.02410 -1.18381 0.91024 1.02012 -1.07496 3.11445 3.05835 0.96326 -1.13051 -0.99511 -3.09019 1.09922 1.16283 -3.03136 -0.95608 -0.95994 1.12906 -3.07885 3.10275 -1.09144 0.98384 0.00008 3.13589 -3.13066 0.00515 -0.00009 3.13886 -3.14021 -0.00127 -0.00390 3.12711 -3.12296 0.00805 -0.01231 3.13596 3.13511 0.00018 0.00113 3.14120 -3.13466 0.00542 -0.00113 -3.14120 -3.14006 0.00305 0.00785 3.14090 -3.12316 0.00989 0.00025 -3.13281 3.13516 0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000025 0.007333 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.010812e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 4 5 8 9 8 5 6 8 7 23 10 11 12 13 14 15 16 17 24 18 25 19 26 20 27 28 29 30 31 32 33 34 35 36 21 37 21 38 22 39 22 40 41 42 1.4977 1.5078 1.3734 1.5404 1.2567 1.5311 1.5131 1.5258 1.494 1.0999 1.4183 1.4199 1.4178 1.4187 1.5408 1.5369 1.5406 1.4121 1.0948 1.4122 1.0944 1.412 1.0949 1.4115 1.097 1.104 1.1056 1.1009 1.1033 1.1036 1.1047 1.1013 1.1054 1.1041 1.4138 1.0958 1.4144 1.0959 1.4147 1.096 1.4147 1.0956 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 1 1 5 5 6 1 1 4 4 7 4 4 10 5 5 12 2 2 3 2 2 2 14 14 15 6 6 17 6 6 18 7 7 19 7 7 20 9 9 9 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 10 10 21 11 11 21 12 12 22 13 13 22 17 17 18 19 19 20 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 6 8 6 8 8 7 23 7 23 23 10 11 11 12 13 13 3 4 4 14 15 16 15 16 16 17 24 24 18 25 25 19 26 26 20 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 21 38 38 22 39 39 22 40 40 18 41 41 20 42 42 121.1077 115.1447 117.3992 119.0252 118.0364 115.7689 117.2073 113.3729 124.6898 113.8151 115.9662 118.8847 121.6257 119.4792 121.2405 119.2666 119.4811 126.183 111.8769 121.919 109.5765 101.5308 108.4527 111.9029 112.8772 111.8327 120.2666 118.6934 121.0373 119.9458 119.63 120.4242 120.0506 118.661 121.2758 120.3309 119.7873 119.881 110.7247 108.9413 111.399 108.2359 108.7052 108.7608 110.6272 110.7085 109.8415 108.2681 108.7014 108.6351 111.1868 109.1868 110.5821 108.506 109.1273 108.1773 120.2457 119.6812 120.0722 120.5085 119.5022 119.9891 120.3498 119.7613 119.8862 120.0689 119.8667 120.0633 119.5542 120.2396 120.2062 119.7122 120.2078 120.0782 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 8 6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 1 1 4 4 23 23 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 15 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 3 4 14 15 16 7 23 7 23 10 11 10 11 10 11 2 3 2 3 2 3 12 13 12 13 12 13 17 24 17 24 18 25 18 25 19 26 19 26 20 27 20 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 -1.1007 177.2421 60.3353 178.8006 -63.2815 -152.7078 -0.1401 -3.5282 149.0395 -1.9591 176.8615 -69.8144 109.0062 140.3287 -40.8507 25.1082 -156.4677 93.5276 -88.0483 -116.3054 62.1188 7.1456 -171.5979 -62.5212 118.7353 145.4351 -33.3085 178.7717 -1.8225 -0.0747 179.3311 -178.7371 1.1911 0.0767 180.0048 -179.2135 -0.4871 -0.4726 178.2538 179.7057 -0.6327 0.9397 -179.3986 52.2534 171.173 -68.8475 -59.5637 59.3559 179.3355 173.2292 -67.8512 52.1283 58.4881 -61.5364 178.4913 175.27 55.2455 -64.7268 -56.9628 -176.9873 63.0404 66.6153 -173.6941 -54.7799 -54.9976 64.693 -176.3928 177.7582 -62.5512 56.3631 0.0022 179.6724 -179.3894 0.2807 -0.0064 179.8419 -179.934 -0.0857 -0.222 179.1685 -178.9144 0.4761 -0.7112 179.6743 179.6274 0.0129 0.0682 179.9761 -179.6006 0.3073 -0.0662 -179.9741 -179.9137 0.1783 0.4547 179.9609 -178.935 0.5712 0.0117 -179.4951 179.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 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1.373353 1.256677 1.525774 2.620748 2.573829 3.101823 0.000000 4.303696 1.540435 2.927093 3.869122 4.780979 4.860205 4.798533 2.538709 0.000000 2.837152 4.416660 4.494459 2.524685 3.291931 1.418280 4.776288 3.774251 5.829982 0.000000 3.866269 4.186892 3.044463 2.560944 3.648449 1.419876 4.816700 3.060761 5.277962 2.451440 0.000000 2.925884 3.382660 4.039387 3.355702 2.537630 4.832148 1.417833 3.367419 4.276574 5.584774 5.750040 0.000000 3.858824 4.859208 4.284647 3.737957 2.513438 4.813811 1.418736 4.108380 5.867810 5.664031 5.389808 2.450092 0.000000 4.972642 2.517433 3.059370 4.478111 5.051623 5.639070 4.637390 3.074493 1.540779 6.771074 5.941614 4.011157 5.438594 0.000000 4.725511 2.383601 4.363975 4.738114 5.525621 5.759834 5.521155 3.705442 1.536914 6.468618 6.406561 4.712278 6.727564 2.550064 0.000000 5.168208 2.499753 3.105655 4.427503 5.636899 5.001404 5.897298 3.076955 1.540610 5.988106 5.079594 5.621107 6.884916 2.567702 2.548868 0.000000 4.246728 5.644456 5.485932 3.828577 4.595707 2.454455 6.079997 4.951725 6.960973 1.412085 2.828784 6.967968 6.834343 7.951513 7.630048 6.884459 0.000000 4.989582 5.465674 4.379728 3.850416 4.855013 2.452010 6.110407 4.431944 6.505925 2.822802 1.412232 7.099622 6.608373 7.259441 7.576680 6.111983 2.443838 0.000000 4.335427 4.441518 4.936122 4.691370 3.828341 6.162865 2.451325 4.493734 4.986156 6.974252 6.967927 1.411990 2.823165 4.322962 5.351238 6.394154 8.344657 8.338482 0.000000 5.013501 5.643677 5.133524 4.970833 3.814335 6.147434 2.455140 5.068912 6.397710 7.038161 6.671443 2.829420 1.411506 5.665888 7.184702 7.522827 8.233602 7.922418 2.446828 0.000000 5.149409 6.092309 5.445142 4.351660 5.248487 2.839094 6.656055 5.223201 7.260058 2.450339 2.454220 7.632080 7.251100 8.169981 8.129646 6.944021 1.413831 1.414444 8.954420 8.631161 0.000000 5.208453 5.471794 5.421418 5.363853 4.330641 6.726997 2.836836 5.233316 6.014219 7.607984 7.370289 2.452321 2.448442 5.164288 6.582506 7.305390 8.906969 8.704580 1.414737 1.414730 9.401193 0.000000 2.190627 4.370699 4.129245 2.216725 1.099857 2.727787 2.209236 3.521217 5.821860 3.120938 3.683171 3.430834 2.754713 6.108771 6.578802 6.568811 4.252647 4.677854 4.613059 4.138755 4.919910 4.900699 0.000000 2.390961 4.425251 4.970866 2.699738 3.178532 2.168175 4.619536 4.035105 5.898117 1.094765 3.436194 5.277240 5.635001 6.869213 6.310405 6.269810 2.187834 3.917408 6.678972 6.966353 3.448477 7.417574 3.046563 0.000000 4.245117 4.031956 2.343545 2.774981 3.815531 2.179503 4.704898 2.789708 4.915073 3.442098 1.094393 5.596824 5.145842 5.363386 6.217962 4.661353 3.923172 2.181148 6.681570 6.305119 3.447044 6.992256 4.010986 4.336117 0.000000 2.515491 2.807494 4.095558 3.204521 2.736234 4.681667 2.167553 3.176241 3.735688 5.307783 5.728051 1.094928 3.434588 3.791433 3.906266 5.134783 6.718305 7.052936 2.190400 3.924040 7.483916 3.451850 3.717897 4.890237 5.682979 0.000000 4.204442 5.427258 4.513245 3.894768 2.716922 4.662896 2.182326 4.463742 6.518985 5.473614 5.080324 3.444305 1.096999 6.177294 7.487395 7.368709 6.489769 6.161421 3.920152 2.176833 6.795822 3.441652 2.562408 5.573244 4.875177 4.338148 0.000000 4.696953 2.707141 3.475586 4.460730 4.710920 5.804051 4.044295 3.282950 2.190134 6.870387 6.291534 3.187104 4.839026 1.103988 2.807438 3.520592 8.149441 7.668325 3.316671 4.919674 8.503868 4.242885 5.785378 6.833985 5.784719 3.031116 5.707677 0.000000 6.017513 3.469268 4.026966 5.556353 6.150790 6.668501 5.682877 4.128015 2.168473 7.785314 6.906424 4.951121 6.430304 1.105608 2.778933 2.869149 8.932582 8.179473 5.073050 6.517529 9.112759 5.888864 7.212109 7.881624 6.288703 4.701961 7.195354 1.790272 0.000000 5.119209 2.850999 2.452650 4.345144 4.924681 5.395642 4.519408 2.898531 2.196302 6.661540 5.476524 4.189050 5.109770 1.100893 3.512292 2.781664 7.769433 6.783040 4.503118 5.363093 7.827589 5.085477 5.902070 6.910295 4.744831 4.205355 5.720965 1.791730 1.793670 0.000000 4.613084 2.589148 4.718637 4.722368 5.648380 5.547330 5.904046 3.912118 2.184955 6.057177 6.263968 5.215504 7.203304 3.507659 1.103279 2.782792 7.136939 7.311684 6.039861 7.816550 7.707445 7.309242 6.628556 5.850495 6.243165 4.298505 7.887577 3.796652 3.806660 4.356016 0.000000 4.487550 2.618060 4.706969 4.776874 5.272086 5.977975 5.082190 3.926220 2.186241 6.629010 6.787264 4.070800 6.301103 2.772443 1.103618 3.508565 7.892521 8.024561 4.600132 6.651432 8.521462 5.914856 6.338593 6.326788 6.636720 3.207227 7.158107 2.575627 3.086232 3.796118 1.788446 0.000000 5.824221 3.379520 5.101384 5.772684 6.568883 6.758497 6.468632 4.625750 2.176019 7.503016 7.294276 5.590679 7.602809 2.835204 1.104712 2.819911 8.617709 8.436284 6.046771 7.938584 9.044500 7.240040 7.633925 7.382053 7.022937 4.843773 8.390824 3.215736 2.612440 3.831904 1.794213 1.793743 0.000000 5.269363 2.808015 2.484016 4.252923 5.483727 4.685115 5.770504 2.866815 2.193760 5.822993 4.492015 5.719857 6.596004 2.799420 3.509764 1.101255 6.634566 5.505935 6.493826 7.270590 6.503057 7.226999 6.335680 6.272960 3.903880 5.418028 6.956628 3.788387 3.218206 2.561039 3.790143 4.354459 3.832061 0.000000 6.197800 3.460785 4.039067 5.510684 6.664273 6.102755 6.800995 4.120651 2.171365 7.078378 6.121829 6.396502 7.745903 2.846505 2.807172 1.105421 7.942850 7.105356 7.012162 8.254505 7.960031 7.921632 7.624065 7.344708 5.643373 5.906459 8.281302 3.868479 2.705308 3.149293 3.147688 3.822975 2.626611 1.790951 0.000000 5.073931 2.701881 3.589572 4.417449 5.765328 4.760456 6.265299 3.328053 2.188263 5.546910 4.901493 6.057305 7.358180 3.521638 2.778803 1.104106 6.338037 5.782077 6.988290 8.135914 6.447337 7.973885 6.626714 5.813645 4.696886 5.447361 7.782452 4.354201 3.871894 3.792182 2.555936 3.784361 3.152871 1.796841 1.789553 0.000000 4.847278 6.454052 6.514414 4.698091 5.331929 3.444701 6.824836 5.886750 7.788675 2.174250 3.924612 7.668888 7.605587 8.847427 8.311325 7.745468 1.095848 3.438866 9.058424 9.005807 2.180029 9.658969 4.912608 2.519221 5.018996 7.359089 7.262676 9.002216 9.820589 8.739447 7.724849 8.531332 9.306870 7.582836 8.788077 7.117215 0.000000 5.975795 6.177876 4.800901 4.730725 5.725343 3.442314 6.872178 5.099442 7.058843 3.918675 2.172474 7.881090 7.239610 7.720655 8.228858 6.496826 3.438246 1.095881 9.048467 8.492927 2.179715 9.324152 5.555514 5.013255 2.506126 7.897643 6.731642 8.218942 8.578576 7.133766 8.015480 8.751783 9.011616 5.761025 7.409620 6.224737 4.346757 0.000000 4.959461 4.752831 5.577438 5.427610 4.710142 6.932973 3.443018 5.084798 5.055565 7.705136 7.778176 2.175179 3.919093 4.345719 5.154801 6.542862 9.101546 9.162462 1.096031 3.440097 9.759251 2.178995 5.555870 7.339545 7.489971 2.524548 5.016047 3.251700 4.911768 4.738697 5.905648 4.280384 5.721421 6.791086 7.031992 7.156707 9.784215 9.885614 0.000000 5.986578 6.637640 5.877408 5.848599 4.687850 6.904003 3.446321 5.962591 7.349377 7.804683 7.295501 3.925057 2.175558 6.528772 8.205263 8.401695 8.916767 8.475155 3.440986 1.095642 9.222645 2.180571 4.845992 7.798083 6.878232 5.019629 2.503644 5.827715 7.332410 6.117720 8.862014 7.698783 8.924428 8.060850 9.110527 9.051422 9.695177 8.960366 4.347058 0.000000 6.210824 7.142164 6.452744 5.447462 6.311680 3.934938 7.719926 6.290001 8.260886 3.443898 3.446572 8.719681 8.260829 9.194754 9.116185 7.840945 2.181820 2.182014 10.039098 9.642451 1.095844 10.456675 5.915408 4.357195 4.352181 8.572166 7.741413 9.567280 10.111098 8.831033 8.646756 9.547821 10.002698 7.378558 8.817343 7.291853 2.514841 2.513540 10.851991 10.188287 0.000000 6.275204 6.377607 6.320966 6.436228 5.426380 7.805352 3.932604 6.210503 6.750757 8.702748 8.406167 3.445136 3.441329 5.743785 7.253430 8.054819 10.000549 9.743593 2.182234 2.180838 10.475040 1.095770 5.976221 8.505057 7.971948 4.360161 4.346356 4.791617 6.318941 5.682535 8.057050 6.545140 7.799173 7.992168 8.570838 8.792559 10.754012 10.325063 2.512208 2.512778 11.527152 0.000000 0.3535391 0.2190085 0.1593786 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= 251 251 251 252 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13198 LenP2D= 41596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.77D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.969434828566 -960.008172841204 -0.038738012638 -960.246200559594 -0.238027718390 -959.366509398527 0.879691161067 -960.310529670039 -0.944020271512 -960.392281717918 -0.081752047879 -960.394908608839 -0.002626890921 -960.395035989219 -0.000127380380 -960.395067803905 -0.000031814686 -960.395054579236 0.000013224669 -960.395059157128 -0.000004577892 -960.395055673555 0.000003483573 -960.395060383589 -0.000004710034 -960.395060553334 -0.000000169745 -960.395060555428 -0.000000002094 -960.395060555489 -0.000000000060 -960.395060555560 -0.000000000072 -960.395060555586 -0.000000000025 -960.395060556 18 9.567013851048e+02 -5.842402799894e+03 2.123344112775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -3.46904245e-01 -2.22340851e-01 1.90720816e-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 8 8 8 6 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 0.003338111 -0.011213341 -0.027548924 0.001410461 -0.002200076 -0.018856191 0.002503543 0.006834138 0.067668802 0.005475572 -0.000071927 0.008988262 -0.006876379 0.009329380 0.005101954 -0.006401905 -0.000038070 -0.000936943 0.008304840 0.001865690 -0.002347835 -0.001512376 0.009682100 -0.049188970 -0.000743109 -0.002100407 -0.005121467 -0.003159166 -0.001474413 -0.010182236 -0.005083462 -0.000175042 0.010739907 0.004617548 -0.008914146 -0.007275837 0.001478249 0.005121337 0.001897089 -0.007626887 0.005414332 0.010586969 -0.001155238 -0.006283703 -0.004514148 0.008713850 -0.001111448 0.009928243 0.006134808 0.001120394 -0.006900146 0.002934663 0.001284733 0.008870558 -0.004685432 -0.006224052 -0.003054999 -0.003783470 0.007564129 0.006355293 0.010961332 0.003158763 0.001617566 -0.011167635 -0.000945369 0.002078575 0.003049932 0.000469528 0.005062705 -0.001377662 -0.000285215 -0.000929687 -0.000145468 0.000202088 -0.000198446 -0.000051922 0.001954216 -0.000738981 0.003151674 0.004012804 0.001351689 -0.001808417 0.000301705 -0.004240680 -0.001644614 -0.007543344 0.000154263 0.000970533 -0.001457841 0.000240640 0.004188024 -0.000259588 0.000467223 -0.004221017 0.003111040 -0.000116134 -0.002484579 -0.006105893 0.002698193 -0.001658482 0.000160425 0.000348341 -0.003937804 -0.006101277 0.000313763 0.002898975 -0.001220904 -0.005290605 0.003131443 0.000368491 -0.003582562 0.001470391 0.000957076 0.004250483 -0.002813647 -0.003659672 -0.001997576 -0.002279169 0.003217257 0.002564105 0.004706762 0.001391859 0.000795362 -0.004822869 -0.000135755 0.000942383 0.067668802 0.009263209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.408268082822 -960.408317997752 -0.000049914930 -960.408311637382 0.000006360370 -960.408318668704 -0.000007031322 -960.408500298624 -0.000181629920 -960.408504321037 -0.000004022413 -960.408502322150 0.000001998887 -960.408504790763 -0.000002468613 -960.408504878164 -0.000000087400 -960.408504879136 -0.000000000972 -960.408504879433 -0.000000000297 -960.408504879441 -0.000000000008 -960.408504879 12 9.555646651579e+02 -5.771289882659e+03 2.088526211408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.803826 -18.784421 -18.761884 -10.034127 -9.982078 -9.978019 -9.969589 -9.922567 -9.922368 -9.912158 -9.911068 -9.910605 -9.910053 -9.906884 -9.906496 -9.906263 -9.906250 -9.903859 -9.903631 -9.890983 -9.888917 -9.886970 -1.008500 -0.977703 -0.931238 -0.782005 -0.777877 -0.743741 -0.699355 -0.698534 -0.678304 -0.673605 -0.636019 -0.629286 -0.628028 -0.605348 -0.568081 -0.550554 -0.545307 -0.530767 -0.521125 -0.483580 -0.471164 -0.458705 -0.442729 -0.432580 -0.416247 -0.415104 -0.410181 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0.424251 0.430781 0.439363 0.445739 0.458981 0.468677 0.470539 0.475812 0.479559 0.486031 0.494943 0.502958 0.515161 0.526793 0.539063 0.560916 0.576604 0.581634 0.591304 0.606434 0.615494 0.623073 0.626874 0.634480 0.637450 0.654355 0.666339 0.671931 0.694625 0.719753 0.727628 0.734901 0.762865 0.802764 0.809052 0.829724 0.841491 0.847430 0.870575 0.895329 0.900393 0.916198 0.924353 0.930411 0.942654 0.957497 0.960034 0.971606 0.984964 0.991047 1.015772 1.021974 1.028899 1.040927 1.052850 1.059878 1.077931 1.098816 1.114563 1.124993 1.131454 1.142614 1.156749 1.164459 1.173967 1.190772 1.203125 1.215139 1.243769 1.264764 1.266235 1.288199 1.296763 1.331362 1.351852 1.387815 1.426412 1.486745 1.509821 1.712719 1.759776 1.818118 22.266511 22.372168 22.478027 22.485956 22.534320 22.552301 22.558271 22.580441 22.609698 22.629114 22.630831 22.634041 22.646253 22.671739 22.680115 22.685685 22.693693 22.776009 22.779414 41.528817 41.563194 41.577603 29.114911 29.116901 29.116465 15.955190 15.955087 15.962538 15.955717 15.954120 15.954267 15.954783 15.955854 15.956147 15.955901 15.955903 15.955718 15.956008 15.954449 15.954470 15.954426 15.955480 15.955636 15.955437 2.432481 2.355954 2.790293 1.497798 1.519237 1.526922 1.736781 1.599030 1.612165 1.614034 1.833966 1.363792 1.351599 1.687021 1.634889 1.469218 1.478786 1.608491 1.545777 1.224718 1.145219 1.521667 1.463979 1.296918 1.697398 1.456469 1.369432 1.405632 1.461830 1.293705 1.296098 1.350378 1.201828 1.305220 1.290894 1.385822 1.562050 1.328441 1.270623 1.148461 1.032477 1.101643 1.444376 1.548030 1.314785 1.415827 1.382667 1.415381 1.567686 1.995952 2.292076 2.261101 1.320138 1.157389 1.142535 2.366711 1.383136 1.824864 1.710172 1.551242 1.408358 1.580863 2.416095 2.158594 2.323098 1.075925 1.277902 1.625992 1.672362 1.248602 1.204950 1.154180 1.236283 1.405024 1.181010 1.288152 1.372409 1.227918 1.197274 1.266952 1.148047 1.023376 1.127721 0.981482 1.247269 1.422567 1.227928 1.492937 1.550236 1.494585 1.532686 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2.954785 2.594825 2.715661 2.768190 2.806164 2.764985 2.974180 3.227415 3.022345 2.997567 2.961184 5.246965 5.237030 5.439782 57.412624 57.406152 57.416425 57.411768 57.408045 57.406492 57.406145 57.403974 57.404250 57.372362 57.396074 57.400022 57.397171 57.389085 57.395423 57.397001 57.391110 57.381578 57.381302 105.846058 105.842184 105.838914 9.555646651578D+02 PT5933S 2018-04-22T09:25:21.000+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 O O O C 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 -0.264929 -0.258712 -0.216163 0.068165 -0.301989 0.337048 0.426554 0.184450 0.366415 -0.395640 -0.386289 -0.367546 -0.405254 -0.754734 -0.725106 -0.741337 -0.227612 -0.234311 -0.247745 -0.231098 -0.241909 -0.245810 0.250013 0.276022 0.276785 0.292095 0.243647 0.252991 0.220255 0.266425 0.237662 0.226794 0.208078 0.266295 0.222544 0.229705 0.230819 0.231024 0.236359 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22.37217 22.47803 22.48596 22.53432 22.55230 22.55827 22.58044 22.60970 22.62911 22.63083 22.63404 22.64625 22.67174 22.68011 22.68569 22.69369 22.77601 22.77941 41.52882 41.56319 41.57760 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 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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AuxInfo=1/0/N:14,15,16,22,21,19,20,17,18,12,13,10,11,7,6,5,8,9,4,3,1,2/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:42OOO1CCC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s2s3s4;s2;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s17s18;s19s20;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000296691 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:14,15,16,22,21,19,20,17,18,12,13,10,11,7,6,5,8,9,4,3,1,2/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:42OOO1CCC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s2s3s4;s2;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s17s18;s19s20;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9928.inp" -scrdir="/scratch/" chk=000296691-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 000296691 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 16 16 16 12 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 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000063 0.088382 0.026676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.7905379399 260 608 260 79 79 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 42 42 42 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 0 276.20149999999984 AuxInfo=1/0/N:14,15,16,22,21,19,20,17,18,12,13,10,11,7,6,5,8,9,4,3,1,2/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:42OOO1CCC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s2s3s4;s2;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s17s18;s19s20;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785362 0.000000 3.714491 2.345871 0.000000 1.497662 2.403258 2.436137 0.000000 1.507777 3.356259 3.366489 1.531092 0.000000 2.541267 3.504940 3.121878 1.513055 2.623281 0.000000 2.562299 3.651663 3.639228 2.679575 1.494024 3.981788 0.000000 2.583433 1.373353 1.256677 1.525774 2.620748 2.573829 3.101823 0.000000 4.303696 1.540435 2.927094 3.869122 4.780979 4.860205 4.798534 2.538709 0.000000 2.837152 4.416660 4.494459 2.524685 3.291931 1.418280 4.776288 3.774251 5.829982 0.000000 3.866268 4.186891 3.044462 2.560944 3.648449 1.419876 4.816701 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4.936123 4.691370 3.828342 6.162866 2.451325 4.493734 4.986157 6.974252 6.967927 1.411990 2.823166 4.322962 5.351238 6.394153 8.344657 8.338482 0.000000 5.013501 5.643677 5.133524 4.970833 3.814335 6.147434 2.455140 5.068912 6.397711 7.038161 6.671443 2.829420 1.411506 5.665889 7.184702 7.522827 8.233602 7.922417 2.446829 0.000000 5.149408 6.092309 5.445141 4.351660 5.248486 2.839094 6.656055 5.223201 7.260058 2.450339 2.454220 7.632081 7.251100 8.169980 8.129646 6.944020 1.413830 1.414444 8.954420 8.631161 0.000000 5.208453 5.471794 5.421418 5.363854 4.330642 6.726997 2.836837 5.233316 6.014220 7.607984 7.370289 2.452321 2.448442 5.164288 6.582506 7.305390 8.906970 8.704580 1.414737 1.414730 9.401193 0.000000 2.190627 4.370699 4.129245 2.216725 1.099858 2.727787 2.209236 3.521217 5.821861 3.120939 3.683172 3.430835 2.754713 6.108770 6.578802 6.568811 4.252647 4.677854 4.613059 4.138754 4.919910 4.900700 0.000000 2.390961 4.425251 4.970866 2.699738 3.178532 2.168175 4.619536 4.035105 5.898117 1.094765 3.436194 5.277241 5.635001 6.869212 6.310405 6.269810 2.187834 3.917408 6.678972 6.966353 3.448477 7.417575 3.046564 0.000000 4.245117 4.031956 2.343545 2.774982 3.815531 2.179502 4.704899 2.789708 4.915074 3.442098 1.094392 5.596825 5.145842 5.363386 6.217963 4.661353 3.923172 2.181147 6.681570 6.305119 3.447044 6.992256 4.010986 4.336117 0.000000 2.515492 2.807494 4.095558 3.204521 2.736235 4.681667 2.167553 3.176240 3.735688 5.307783 5.728051 1.094928 3.434588 3.791433 3.906266 5.134783 6.718305 7.052935 2.190399 3.924040 7.483915 3.451850 3.717898 4.890238 5.682979 0.000000 4.204442 5.427258 4.513245 3.894768 2.716922 4.662897 2.182327 4.463743 6.518986 5.473614 5.080325 3.444305 1.096999 6.177294 7.487396 7.368709 6.489769 6.161421 3.920152 2.176833 6.795822 3.441652 2.562408 5.573244 4.875178 4.338148 0.000000 4.696953 2.707141 3.475586 4.460730 4.710920 5.804051 4.044295 3.282949 2.190134 6.870387 6.291533 3.187105 4.839026 1.103988 2.807438 3.520592 8.149441 7.668324 3.316671 4.919674 8.503868 4.242884 5.785377 6.833985 5.784719 3.031116 5.707677 0.000000 6.017513 3.469268 4.026967 5.556353 6.150790 6.668501 5.682877 4.128014 2.168473 7.785314 6.906424 4.951121 6.430303 1.105608 2.778933 2.869148 8.932581 8.179472 5.073049 6.517529 9.112758 5.888863 7.212109 7.881623 6.288703 4.701960 7.195354 1.790272 0.000000 5.119209 2.850999 2.452650 4.345144 4.924681 5.395642 4.519408 2.898531 2.196302 6.661539 5.476524 4.189051 5.109770 1.100893 3.512292 2.781663 7.769433 6.783039 4.503118 5.363094 7.827588 5.085477 5.902070 6.910295 4.744832 4.205354 5.720965 1.791729 1.793669 0.000000 4.613084 2.589148 4.718637 4.722368 5.648380 5.547330 5.904046 3.912118 2.184955 6.057176 6.263968 5.215504 7.203304 3.507659 1.103279 2.782792 7.136939 7.311683 6.039861 7.816550 7.707445 7.309242 6.628557 5.850495 6.243165 4.298505 7.887578 3.796653 3.806660 4.356016 0.000000 4.487551 2.618061 4.706969 4.776875 5.272086 5.977976 5.082190 3.926220 2.186242 6.629010 6.787264 4.070801 6.301104 2.772443 1.103617 3.508566 7.892521 8.024560 4.600132 6.651433 8.521462 5.914856 6.338594 6.326788 6.636720 3.207227 7.158108 2.575628 3.086232 3.796118 1.788447 0.000000 5.824221 3.379520 5.101385 5.772684 6.568884 6.758498 6.468633 4.625750 2.176019 7.503016 7.294276 5.590680 7.602810 2.835205 1.104712 2.819911 8.617709 8.436284 6.046771 7.938585 9.044500 7.240041 7.633926 7.382053 7.022937 4.843773 8.390825 3.215736 2.612441 3.831903 1.794213 1.793743 0.000000 5.269363 2.808015 2.484017 4.252923 5.483727 4.685115 5.770505 2.866815 2.193760 5.822992 4.492014 5.719858 6.596004 2.799420 3.509765 1.101255 6.634565 5.505934 6.493827 7.270591 6.503056 7.226999 6.335681 6.272960 3.903880 5.418028 6.956628 3.788387 3.218206 2.561039 3.790143 4.354459 3.832061 0.000000 6.197799 3.460785 4.039067 5.510684 6.664272 6.102755 6.800995 4.120651 2.171365 7.078378 6.121828 6.396502 7.745903 2.846504 2.807172 1.105421 7.942849 7.105356 7.012161 8.254505 7.960030 7.921632 7.624065 7.344708 5.643373 5.906459 8.281302 3.868479 2.705308 3.149292 3.147688 3.822975 2.626610 1.790951 0.000000 5.073930 2.701881 3.589572 4.417449 5.765328 4.760456 6.265299 3.328053 2.188262 5.546910 4.901493 6.057305 7.358179 3.521637 2.778803 1.104106 6.338037 5.782077 6.988289 8.135914 6.447337 7.973884 6.626714 5.813644 4.696886 5.447360 7.782452 4.354200 3.871893 3.792182 2.555936 3.784361 3.152871 1.796841 1.789553 0.000000 4.847277 6.454052 6.514413 4.698090 5.331929 3.444701 6.824836 5.886749 7.788675 2.174250 3.924612 7.668888 7.605587 8.847426 8.311325 7.745468 1.095848 3.438866 9.058424 9.005807 2.180028 9.658970 4.912608 2.519221 5.018995 7.359089 7.262676 9.002215 9.820589 8.739447 7.724848 8.531332 9.306870 7.582835 8.788076 7.117214 0.000000 5.975795 6.177875 4.800900 4.730725 5.725343 3.442314 6.872179 5.099442 7.058843 3.918675 2.172474 7.881090 7.239610 7.720654 8.228857 6.496826 3.438246 1.095881 9.048467 8.492927 2.179716 9.324152 5.555514 5.013255 2.506125 7.897642 6.731642 8.218941 8.578575 7.133766 8.015479 8.751783 9.011616 5.761024 7.409620 6.224737 4.346757 0.000000 4.959461 4.752831 5.577438 5.427610 4.710142 6.932973 3.443017 5.084797 5.055566 7.705136 7.778176 2.175178 3.919092 4.345719 5.154800 6.542862 9.101546 9.162462 1.096030 3.440096 9.759251 2.178995 5.555870 7.339545 7.489971 2.524548 5.016047 3.251700 4.911768 4.738697 5.905648 4.280384 5.721421 6.791087 7.031992 7.156706 9.784214 9.885614 0.000000 5.986578 6.637639 5.877408 5.848598 4.687850 6.904003 3.446321 5.962590 7.349376 7.804682 7.295500 3.925057 2.175557 6.528772 8.205262 8.401694 8.916767 8.475154 3.440986 1.095641 9.222644 2.180571 4.845991 7.798083 6.878232 5.019628 2.503643 5.827715 7.332409 6.117720 8.862014 7.698783 8.924428 8.060850 9.110526 9.051421 9.695177 8.960366 4.347057 0.000000 6.210823 7.142164 6.452744 5.447462 6.311680 3.934938 7.719927 6.290001 8.260886 3.443898 3.446573 8.719682 8.260829 9.194754 9.116185 7.840945 2.181820 2.182015 10.039098 9.642452 1.095845 10.456675 5.915409 4.357195 4.352181 8.572166 7.741414 9.567280 10.111098 8.831033 8.646756 9.547821 10.002698 7.378558 8.817344 7.291854 2.514841 2.513541 10.851991 10.188287 0.000000 6.275205 6.377608 6.320967 6.436229 5.426381 7.805352 3.932604 6.210503 6.750758 8.702749 8.406167 3.445136 3.441329 5.743786 7.253430 8.054819 10.000550 9.743593 2.182234 2.180838 10.475040 1.095770 5.976221 8.505057 7.971948 4.360161 4.346356 4.791617 6.318941 5.682536 8.057050 6.545141 7.799173 7.992169 8.570838 8.792559 10.754013 10.325063 2.512208 2.512778 11.527153 0.000000 C19H20O3 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 0 276.20149999999984 AuxInfo=1/0/N:14,15,16,22,21,19,20,17,18,12,13,10,11,7,6,5,8,9,4,3,1,2/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:42OOO1CCC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s2s3s4;s2;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s17s18;s19s20;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535391 0.2190085 0.1593786 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= 14878 NPrTT= 75988 LenC2= 13198 LenP2D= 41596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.77D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.994711353441 -959.976600743760 0.018110609681 -960.213081949737 -0.236481205977 -959.525700690524 0.687381259214 -960.352918138081 -0.827217447557 -960.401854668422 -0.048936530341 -960.408061262735 -0.006206594313 -960.408369902430 -0.000308639696 -960.408395780587 -0.000025878156 -960.408455320718 -0.000059540131 -960.408458995651 -0.000003674933 -960.408455691991 0.000003303660 -960.408460375758 -0.000004683767 -960.408460633429 -0.000000257670 -960.408460636436 -0.000000003007 -960.408460636631 -0.000000000195 -960.408460636692 -0.000000000061 -960.408460636736 -0.000000000044 -960.408460637 18 9.555649887939e+02 -5.771290838408e+03 2.088526851038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 790000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.73D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D+02 3.37D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.84D-01 8.80D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.88D-04 8.32D-04. 85 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.23D-08 1.78D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 6.34D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.36D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.797 -0.441 180.252 0.700 10.807 172.292 466.787 -10.265 287.269 -1.535 33.656 382.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6384.100S 2018-04-22T09:52:08.000+02:00 -18.80380 -18.78442 -18.76186 -10.03411 -9.98209 -9.97801 -9.96959 -9.92257 -9.92237 -9.91215 -9.91107 -9.91060 -9.91004 -9.90688 -9.90649 -9.90626 -9.90625 -9.90385 -9.90363 -9.89098 -9.88892 -9.88697 -1.00849 -0.97770 -0.93123 -0.78200 -0.77787 -0.74374 -0.69935 -0.69853 -0.67830 -0.67360 -0.63602 -0.62929 -0.62802 -0.60534 -0.56808 -0.55055 -0.54530 -0.53077 -0.52112 -0.48358 -0.47116 -0.45870 -0.44272 -0.43258 -0.41624 -0.41510 -0.41017 -0.40593 -0.40015 -0.39466 -0.39062 -0.37988 -0.37666 -0.37235 -0.36859 -0.36704 -0.34892 -0.34595 -0.34262 -0.33372 -0.32664 -0.32428 -0.31434 -0.31086 -0.30888 -0.30751 -0.30359 -0.29988 -0.28849 -0.28692 -0.25806 -0.24446 -0.23419 -0.22986 -0.22588 -0.21406 -0.21186 -0.06448 -0.04822 -0.03895 -0.03775 -0.03322 0.02594 0.04181 0.05796 0.07407 0.09504 0.09621 0.10001 0.10748 0.11143 0.11734 0.11887 0.12290 0.12677 0.13154 0.13572 0.13892 0.14316 0.15012 0.15486 0.15850 0.16595 0.16826 0.17050 0.17278 0.17529 0.17957 0.18860 0.19812 0.20041 0.20401 0.21496 0.22066 0.22612 0.23238 0.23554 0.24563 0.25221 0.26095 0.26409 0.26669 0.27265 0.27650 0.27872 0.28198 0.28868 0.29783 0.30321 0.30548 0.31324 0.32049 0.32923 0.33684 0.34383 0.34777 0.34911 0.35619 0.36099 0.36147 0.36422 0.37218 0.37298 0.37617 0.37855 0.38101 0.38782 0.39455 0.39708 0.40052 0.40252 0.40967 0.41323 0.41711 0.42419 0.43075 0.43935 0.44574 0.45897 0.46869 0.47055 0.47580 0.47956 0.48602 0.49496 0.50293 0.51522 0.52682 0.53904 0.56092 0.57657 0.58167 0.59131 0.60640 0.61548 0.62306 0.62685 0.63446 0.63747 0.65437 0.66625 0.67186 0.69462 0.71974 0.72759 0.73488 0.76286 0.80282 0.80909 0.82973 0.84149 0.84742 0.87060 0.89535 0.90040 0.91621 0.92438 0.93043 0.94267 0.95751 0.96004 0.97159 0.98495 0.99107 1.01581 1.02199 1.02891 1.04093 1.05283 1.05989 1.07793 1.09881 1.11463 1.12501 1.13148 1.14263 1.15680 1.16446 1.17399 1.19078 1.20317 1.21514 1.24380 1.26478 1.26625 1.28823 1.29676 1.33138 1.35188 1.38783 1.42640 1.48674 1.50980 1.71272 1.75979 1.81815 22.26651 22.37217 22.47803 22.48596 22.53432 22.55230 22.55828 22.58045 22.60970 22.62912 22.63083 22.63404 22.64625 22.67174 22.68012 22.68569 22.69369 22.77601 22.77942 41.52883 41.56321 41.57763 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 O O O C 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 -0.277175 -0.266028 -0.252473 0.075297 -0.294706 0.335491 0.445239 0.181020 0.330347 -0.376241 -0.386250 -0.368643 -0.391383 -0.712402 -0.700070 -0.709741 -0.227879 -0.224424 -0.236123 -0.229383 -0.240166 -0.238579 0.241433 0.275284 0.280972 0.280711 0.236138 0.236354 0.211132 0.265917 0.234553 0.226923 0.203776 0.262899 0.214391 0.227436 0.226311 0.226410 0.227654 0.227667 0.228715 0.229595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.277175 -0.266028 -0.252473 0.075297 -0.053272 0.335491 0.445239 0.181020 0.330347 -0.100957 -0.105278 -0.087932 -0.155245 0.001001 -0.034818 -0.005015 -0.001568 0.001985 -0.008470 -0.001716 -0.011451 -0.008984 0.00000 -3.86740041e-01 3.11527448e-01 -2.07611210e-01 2.79796558e+02 -4.40900496e-01 1.80252370e+02 6.99750655e-01 1.08067086e+01 1.72291989e+02 -6.9098 -5.2218 -0.0005 -0.0005 0.0005 6.2146 16.5660 32.9627 35.0736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2985 32.8487 34.9674 47.1557 53.8492 64.6595 110.0647 119.7938 125.3141 171.4573 174.8264 200.7451 208.7227 227.7604 234.8379 244.3400 274.1820 303.4335 331.4959 345.5832 368.6941 397.7858 404.5629 405.7395 414.5988 433.8683 444.9363 486.9826 512.1457 556.9100 599.7220 614.0585 615.2589 619.6871 698.0010 700.8766 706.9755 708.9966 751.3074 759.2762 769.9419 800.2954 821.5544 841.3124 857.9618 865.9615 869.7145 916.0949 917.8502 925.3497 940.6234 953.2227 953.3222 982.3209 988.3324 988.8557 992.2501 998.6844 1001.1642 1026.6003 1026.6762 1030.2099 1033.6128 1065.1084 1080.7074 1083.5751 1129.6278 1172.1041 1172.7579 1176.9362 1185.6274 1191.7300 1215.5584 1249.2227 1258.6857 1268.0578 1287.3371 1314.5920 1321.4200 1358.2711 1373.4995 1378.0889 1378.8739 1387.8799 1400.5296 1434.5137 1441.2179 1443.7888 1465.6512 1467.1405 1469.6181 1478.2304 1479.1474 1485.4180 1501.6005 1586.9729 1591.0846 1600.9457 1610.4150 1615.3558 2991.3107 2992.2365 2996.9362 3078.1356 3083.8090 3086.2254 3096.7014 3100.8169 3113.8728 3118.5815 3120.1312 3125.1127 3127.2453 3136.7641 3141.5782 3151.7822 3156.2367 3161.8223 3166.2042 3169.0817 4.2779 3.7285 3.7976 4.3101 4.1448 4.4045 4.9985 4.0072 5.2204 4.4888 1.0981 4.5452 4.0165 4.9625 1.0507 1.0735 4.9697 3.6895 2.7677 4.2548 4.1457 2.9079 2.8747 2.9659 6.5056 2.9987 3.1349 3.6410 5.3369 3.6909 7.1737 6.4041 6.3909 6.4157 5.3890 3.6266 2.3845 2.2544 2.1321 3.9053 2.0024 3.4286 4.2247 5.7119 1.2836 1.7399 2.7542 1.6730 1.6047 1.5505 1.5119 1.2480 2.6885 1.3784 6.2622 6.1506 1.3607 1.3188 1.2993 1.4833 2.0429 2.0785 1.4272 1.5283 1.5851 1.5938 3.6743 1.0674 1.0605 2.2175 1.1212 1.1320 2.6916 2.6503 3.0320 2.8234 3.1709 1.5045 1.4526 2.1283 1.2256 1.5797 3.3196 5.3734 1.2164 2.2728 2.1034 1.0673 1.0554 1.0658 1.0592 1.0607 2.2153 2.4038 1.0580 6.1503 6.1194 9.8242 6.0198 6.0062 1.0361 1.0358 1.0366 1.0888 1.0989 1.0990 1.0993 1.1002 1.1004 1.0996 1.0863 1.0849 1.0876 1.0891 1.0928 1.0934 1.0955 1.0950 1.1005 1.1002 0.0007 0.0024 0.0027 0.0056 0.0071 0.0108 0.0357 0.0339 0.0483 0.0777 0.0198 0.1079 0.1031 0.1517 0.0341 0.0378 0.2201 0.2001 0.1792 0.2994 0.3320 0.2711 0.2772 0.2877 0.6589 0.3326 0.3657 0.5087 0.8248 0.6744 1.5202 1.4228 1.4254 1.4516 1.5469 1.0496 0.7022 0.6677 0.7091 1.3265 0.6994 1.2938 1.6800 2.3820 0.5567 0.7687 1.2275 0.8272 0.7965 0.7822 0.7882 0.6681 1.4396 0.7837 3.6040 3.5435 0.7893 0.7750 0.7673 0.9211 1.2687 1.2998 0.8984 1.0215 1.0907 1.1026 2.7624 0.8640 0.8593 1.8097 0.9286 0.9472 2.3432 2.4368 2.8302 2.6749 3.0961 1.5319 1.4944 2.3134 1.3622 1.7676 3.7187 6.0982 1.4058 2.7556 2.5742 1.3108 1.3357 1.3517 1.3479 1.3656 2.8557 3.1250 1.4056 9.1261 9.1273 14.8354 9.1984 9.2339 5.4623 5.4641 5.4855 6.0782 6.1572 6.1673 6.2108 6.2329 6.2865 6.3009 6.2309 6.2428 6.2669 6.3138 6.3547 6.3995 6.4300 6.4496 6.4998 6.5104 0.9290 0.2197 0.0036 0.4725 0.0724 0.9736 2.1114 0.0914 1.4570 0.7331 0.1633 0.1098 6.5253 0.1649 0.0202 0.2329 5.7296 9.9683 3.1404 0.3697 2.2501 0.4038 0.1351 0.2107 2.1452 2.1454 2.9165 7.5171 5.0996 22.8669 28.1845 0.1200 0.0440 2.0485 10.0573 20.8637 25.9958 72.2732 31.8423 9.3236 79.2201 6.8844 5.4564 6.0150 2.3621 6.1911 8.8800 6.3547 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