Gaussian 09 GINC-KIMIK2030 CBGUSER 000285208 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1788.inp" -scrdir="/scratch/" chk=000285208.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285208 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 12 13 14 15 5 6 7 9 10 27 6 17 18 19 20 8 21 22 9 23 24 25 26 11 28 29 12 30 31 32 33 14 34 35 36 37 16 38 39 40 41 42 1.4495 1.4476 1.4464 1.4517 1.4952 1.4953 1.4877 1.4963 1.4961 1.0265 1.5132 1.0936 1.0901 1.0897 1.0938 1.5361 1.1106 1.1146 1.5358 1.109 1.1095 1.1132 1.1118 1.5344 1.112 1.1135 1.5283 1.1089 1.111 1.1035 1.1034 1.5305 1.1015 1.1066 1.1017 1.1067 1.5187 1.1041 1.1037 1.0984 1.0986 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 5 6 9 9 10 3 3 6 6 17 3 3 5 5 19 3 3 3 8 8 21 7 7 7 9 9 23 4 4 4 8 8 25 4 4 4 11 11 28 10 10 10 12 12 30 1 1 1 11 11 32 1 1 1 14 14 34 2 2 2 13 13 36 2 2 2 16 16 38 15 15 15 40 40 41 1 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 7 7 10 27 27 17 18 17 18 18 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 113.5258 113.5446 117.5731 117.17 111.517 109.7242 109.7013 114.9361 121.3177 120.3384 120.3012 111.4154 121.5158 114.8378 120.3052 120.3144 111.3792 108.9615 114.3891 105.9464 110.2256 110.4303 106.7686 110.8741 109.64 110.2417 110.7169 109.8836 105.3465 109.0496 107.4917 113.2521 110.0865 110.1275 106.7608 109.0546 113.2185 107.5076 110.1794 109.9797 106.8237 111.0772 111.2966 110.3063 109.261 109.7937 104.9248 103.1995 109.2389 108.8822 112.5328 112.7297 109.9657 103.3671 108.925 110.5276 113.0266 110.756 110.0465 103.3968 108.9657 110.5739 112.978 110.7527 109.9908 103.8494 108.8332 108.9402 112.4901 112.4912 109.9673 111.0098 110.9452 111.5787 106.4694 108.3462 108.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 15 15 15 14 14 14 7 7 7 7 5 5 5 6 6 6 10 10 10 27 27 27 9 9 9 27 27 27 17 17 18 18 3 3 3 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 34 34 34 35 35 35 2 2 2 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 14 14 14 15 15 15 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 32 33 14 34 35 13 36 37 16 38 39 17 18 19 20 8 21 22 8 21 22 8 25 26 8 25 26 11 28 29 11 28 29 19 20 19 20 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 -178.2934 -58.3763 61.7291 170.4083 -69.1607 51.8581 170.1974 -69.3927 51.6125 179.4546 -60.5221 59.3784 -140.7406 -1.7824 1.0466 140.0737 79.3743 -44.4843 -161.8071 148.8471 24.9884 -92.3343 174.4401 -66.2346 51.443 52.6838 172.0091 -70.3133 -174.708 -51.6636 66.0824 -52.9383 70.1061 -172.148 146.0694 -0.1169 -0.2369 -146.4233 172.7943 50.2414 -65.2959 -60.9136 176.5336 60.9962 56.8191 -65.7338 178.7289 173.0845 55.3844 -62.0702 -64.9901 177.3097 59.8552 50.9655 -66.7346 175.8109 -173.9591 64.0576 -51.982 61.1994 -60.7839 -176.8235 -56.2989 -178.2822 65.6782 -171.5978 70.7743 -54.298 -48.437 -166.0649 68.8627 66.1272 -51.5008 -176.5731 -143.0865 99.2759 -24.6256 99.3185 -18.3191 -142.2206 -24.6949 -142.3325 93.766 -59.0563 59.12 179.981 -176.5672 -58.3909 62.47 58.5825 176.7588 -62.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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= 11026 NPrTT= 54370 LenC2= 8004 LenP2D= 24980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.49D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00228 0.00295 0.00306 0.00362 0.00415 0.00428 0.00514 0.00517 0.00642 0.01020 0.01039 0.01070 0.01899 0.02478 0.03456 0.03492 0.03513 0.03555 0.04123 0.04204 0.04260 0.04519 0.04784 0.04850 0.05006 0.05267 0.05327 0.05415 0.05432 0.05436 0.05457 0.05624 0.05706 0.05744 0.05783 0.05816 0.05890 0.06154 0.08195 0.08269 0.08935 0.08996 0.09020 0.10100 0.10851 0.11004 0.11094 0.11267 0.11624 0.12074 0.12132 0.12186 0.12555 0.12661 0.12668 0.12859 0.13469 0.13529 0.13579 0.14559 0.15936 0.15990 0.16030 0.16101 0.17931 0.21703 0.21844 0.21895 0.21923 0.21954 0.21997 0.22076 0.22626 0.22930 0.23380 0.25054 0.26358 0.27950 0.28833 0.28925 0.29240 0.29601 0.30239 0.30514 0.30847 0.31364 0.32146 0.32238 0.32266 0.32395 0.32415 0.32493 0.32543 0.32645 0.32704 0.32710 0.32790 0.32932 0.32957 0.33150 0.33241 0.33285 0.33316 0.33328 0.33502 0.33513 0.33842 0.33885 0.34087 0.34360 0.34382 0.34455 0.34802 0.34876 0.37977 0.38282 0.38668 0.43214 0.44521 RFO step: Lambda=-2.22196824D-08. 1 2 3 0.00135701 0.00000118 0.00000000 0.00000083 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.77239 2.77115 2.77029 2.77723 2.85273 2.85008 2.81640 2.79369 2.79278 1.94778 2.87640 2.06809 2.07809 2.07811 2.06814 2.90852 2.11714 2.09277 2.91103 2.09461 2.09077 2.09673 2.11983 2.91293 2.12049 2.09615 2.89382 2.09462 2.08748 2.10566 2.10614 2.88679 2.10015 2.09999 2.10032 2.10017 2.88796 2.10403 2.10397 2.08568 2.08560 2.08876 1.96096 1.96077 2.01555 2.02223 2.00170 1.94033 1.94079 2.01528 2.05976 2.10083 2.04340 2.00770 2.06346 2.01672 2.04146 2.09949 2.00647 1.92148 1.96251 1.87078 1.91215 1.92001 1.87583 1.96425 1.88941 1.92152 1.91869 1.90159 1.86584 1.93551 1.88114 1.96670 1.91399 1.90730 1.85701 1.93361 1.96646 1.88191 1.90909 1.91347 1.85715 1.96019 1.91979 1.90806 1.89217 1.91240 1.86896 1.87885 1.91835 1.91660 1.93252 1.93558 1.88222 1.85951 1.93522 1.93482 1.92211 1.92156 1.89088 1.85823 1.93636 1.93611 1.92157 1.92100 1.89081 1.87743 1.91496 1.91453 1.93748 1.93777 1.88185 1.92738 1.92732 1.92861 1.88918 1.89509 1.89530 -3.13131 -1.02503 1.04291 -3.13804 -1.04651 1.05450 -3.13460 -1.04387 1.05867 -3.13329 -1.02385 1.04035 -2.47236 -0.00002 0.00757 2.48513 1.52718 -0.61022 -2.66793 2.71505 0.57764 -1.48007 3.14078 -1.04720 0.99640 0.92040 3.01560 -1.22398 -3.13964 -0.99451 1.04962 -0.91949 1.22564 -3.01342 2.58162 0.00314 -0.00589 -2.58437 3.09684 0.97261 -1.06127 -1.01951 3.13945 1.10556 1.03894 -1.08529 -3.11918 3.13151 1.05601 -0.97331 -1.04416 -3.11967 1.13420 0.99517 -1.08034 -3.10965 -3.13686 1.03726 -1.01027 0.96831 -1.14076 3.09491 -1.06190 3.11221 1.06469 -3.11405 1.07180 -1.01704 -0.98915 -3.08649 1.10785 1.04502 -1.05232 -3.14116 -3.13658 1.04631 -1.03689 1.04661 -1.05369 -3.13689 -1.03736 -3.13766 1.06232 -1.04228 1.04657 -3.13934 -3.13751 -1.04865 1.04862 1.05259 3.14144 -1.04447 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00002 0.00006 0.00005 0.00001 -0.00003 -0.00003 -0.00001 0.00008 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 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-0.00021 0.00021 0.00035 0.00034 0.00025 0.00038 0.00037 0.00016 0.00030 0.00029 0.00008 0.00006 0.00005 0.00008 0.00006 0.00005 0.00003 0.00001 0.00000 -0.00003 -0.00009 -0.00005 0.00014 0.00008 0.00012 0.00015 0.00009 0.00013 0.00000 0.00008 0.00009 -0.00003 0.00011 0.00007 0.00003 -0.00005 -0.00006 -0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00006 0.00002 0.00005 -0.00024 0.00005 0.00007 0.00007 0.00006 -0.00013 -0.00009 -0.00007 0.00015 -0.00013 -0.00005 -0.00016 0.00011 0.00013 0.00001 -0.00007 0.00009 -0.00002 -0.00003 0.00002 -0.00009 -0.00002 0.00003 -0.00001 0.00005 0.00004 0.00004 0.00006 -0.00004 -0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00009 0.00015 -0.00003 0.00003 -0.00008 0.00010 0.00006 -0.00012 0.00001 -0.00003 -0.00005 0.00000 0.00007 -0.00005 0.00006 0.00000 -0.00005 0.00000 0.00007 -0.00006 0.00004 0.00002 -0.00005 0.00009 -0.00001 -0.00005 0.00000 -0.00004 0.00009 0.00003 -0.00005 -0.00002 -0.00002 -0.00009 -0.00005 -0.00002 -0.00101 -0.00097 -0.00093 -0.00085 -0.00080 -0.00078 -0.00050 -0.00053 -0.00051 -0.00045 -0.00028 -0.00029 -0.00032 -0.00014 -0.00008 -0.00012 -0.00022 -0.00015 -0.00019 -0.00061 -0.00055 -0.00051 -0.00081 -0.00075 -0.00071 -0.00026 -0.00025 -0.00025 -0.00006 -0.00005 -0.00005 -0.00004 -0.00022 -0.00005 -0.00023 -0.00067 -0.00059 -0.00064 -0.00077 -0.00069 -0.00074 -0.00077 -0.00069 -0.00074 -0.00077 -0.00086 -0.00085 -0.00086 -0.00095 -0.00094 -0.00079 -0.00088 -0.00086 -0.00055 -0.00041 -0.00038 -0.00057 -0.00043 -0.00040 -0.00057 -0.00043 -0.00040 0.00090 0.00095 0.00097 0.00081 0.00085 0.00088 0.00081 0.00085 0.00087 0.00075 0.00078 0.00073 0.00079 0.00082 0.00077 0.00071 0.00074 0.00068 0.00013 0.00011 0.00016 0.00019 0.00016 0.00022 0.00023 0.00020 0.00026 2.77239 2.77123 2.77038 2.77720 2.85284 2.85016 2.81642 2.79364 2.79272 1.94777 2.87646 2.06808 2.07809 2.07811 2.06811 2.90846 2.11710 2.09280 2.91104 2.09462 2.09078 2.09674 2.11983 2.91299 2.12050 2.09614 2.89383 2.09463 2.08746 2.10563 2.10614 2.88676 2.10012 2.09997 2.10030 2.10015 2.88793 2.10401 2.10399 2.08569 2.08560 2.08877 1.96102 1.96079 2.01560 2.02200 2.00175 1.94040 1.94086 2.01534 2.05963 2.10074 2.04333 2.00785 2.06334 2.01666 2.04130 2.09959 2.00660 1.92149 1.96244 1.87088 1.91214 1.91998 1.87585 1.96416 1.88939 1.92155 1.91869 1.90164 1.86588 1.93555 1.88119 1.96666 1.91398 1.90723 1.85704 1.93362 1.96647 1.88189 1.90909 1.91346 1.85715 1.96014 1.91979 1.90808 1.89209 1.91255 1.86893 1.87888 1.91827 1.91670 1.93258 1.93546 1.88224 1.85948 1.93517 1.93482 1.92217 1.92151 1.89094 1.85823 1.93631 1.93611 1.92164 1.92095 1.89085 1.87745 1.91491 1.91462 1.93748 1.93773 1.88184 1.92734 1.92741 1.92864 1.88913 1.89507 1.89528 -3.13140 -1.02509 1.04289 -3.13904 -1.04748 1.05357 -3.13545 -1.04466 1.05789 -3.13380 -1.02438 1.03983 -2.47281 -0.00030 0.00728 2.48481 1.52704 -0.61030 -2.66805 2.71483 0.57749 -1.48026 3.14018 -1.04776 0.99589 0.91959 3.01484 -1.22470 -3.13990 -0.99476 1.04937 -0.91955 1.22559 -3.01347 2.58158 0.00292 -0.00594 -2.58460 3.09617 0.97202 -1.06191 -1.02028 3.13876 1.10482 1.03817 -1.08598 -3.11992 3.13074 1.05515 -0.97415 -1.04502 -3.12062 1.13327 0.99438 -1.08122 -3.11052 -3.13741 1.03685 -1.01065 0.96774 -1.14119 3.09450 -1.06247 3.11179 1.06429 -3.11315 1.07275 -1.01607 -0.98834 -3.08563 1.10873 1.04582 -1.05146 -3.14029 -3.13582 1.04709 -1.03616 1.04741 -1.05287 -3.13612 -1.03665 -3.13693 1.06300 -1.04215 1.04668 -3.13917 -3.13732 -1.04849 1.04884 1.05282 -3.14154 -1.04421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005604 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.781213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 12 13 14 15 5 6 7 9 10 27 6 17 18 19 20 8 21 22 9 23 24 25 26 11 28 29 12 30 31 32 33 14 34 35 36 37 16 38 39 40 41 42 1.4671 1.4664 1.466 1.4696 1.5096 1.5082 1.4904 1.4784 1.4779 1.0307 1.5221 1.0944 1.0997 1.0997 1.0944 1.5391 1.1203 1.1074 1.5404 1.1084 1.1064 1.1095 1.1218 1.5415 1.1221 1.1092 1.5313 1.1084 1.1046 1.1143 1.1145 1.5276 1.1114 1.1113 1.1114 1.1114 1.5282 1.1134 1.1134 1.1037 1.1036 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 5 6 9 9 10 3 3 6 6 17 3 3 5 5 19 3 3 3 8 8 21 7 7 7 9 9 23 4 4 4 8 8 25 4 4 4 11 11 28 10 10 10 12 12 30 1 1 1 11 11 32 1 1 1 14 14 34 2 2 2 13 13 36 2 2 2 16 16 38 15 15 15 40 40 41 1 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 7 7 10 27 27 17 18 17 18 18 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 112.3545 112.3436 115.4826 115.8655 114.6892 111.1727 111.1989 115.4671 118.0153 120.3689 117.0782 115.033 118.2277 115.5494 116.9671 120.2918 114.9621 110.0928 112.4436 107.1879 109.5584 110.0084 107.4773 112.5432 108.2553 110.0952 109.9331 108.9532 106.9046 110.8964 107.7813 112.6833 109.6635 109.2804 106.399 110.7876 112.6699 107.8253 109.383 109.6339 106.4071 112.3104 109.9959 109.324 108.4135 109.5726 107.0834 107.6502 109.9132 109.8131 110.7253 110.9007 107.8435 106.5423 110.8797 110.8569 110.1286 110.0974 108.3396 106.4685 110.9452 110.9309 110.0976 110.0654 108.3355 107.5688 109.7191 109.6942 111.0096 111.0263 107.8219 110.4306 110.4271 110.501 108.2419 108.5808 108.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 15 15 15 14 14 14 7 7 7 7 5 5 5 6 6 6 10 10 10 27 27 27 9 9 9 27 27 27 17 17 18 18 3 3 3 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 34 34 34 35 35 35 2 2 2 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 12 12 12 13 13 13 14 14 14 15 15 15 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 11 32 33 14 34 35 13 36 37 16 38 39 17 18 19 20 8 21 22 8 21 22 8 25 26 8 25 26 11 28 29 11 28 29 19 20 19 20 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 -179.4106 -58.7301 59.7545 -179.7962 -59.9604 60.4183 -179.5992 -59.8091 60.6576 -179.5245 -58.6622 59.6074 -141.6561 -0.001 0.4339 142.3876 87.5011 -34.9633 -152.8612 155.5606 33.0963 -84.8016 179.9536 -60.0002 57.0896 52.7348 172.781 -70.1291 -179.8882 -56.9813 60.1386 -52.6828 70.2241 -172.656 147.9159 0.1798 -0.3374 -148.0735 177.4361 55.7267 -60.8064 -58.4136 179.877 63.3439 59.5269 -62.1825 -178.7156 179.4226 60.5048 -55.7665 -59.826 -178.7438 64.985 57.019 -61.8988 -178.17 -179.7288 59.4305 -57.884 55.4802 -65.3606 177.325 -60.8426 178.3167 61.0022 -178.4218 61.4098 -58.2723 -56.6742 -176.8426 63.4753 59.8752 -60.2932 -179.9753 -179.7127 59.9491 -59.4095 59.9665 -60.3717 -179.7304 -59.4366 -179.7748 60.8665 -59.7182 59.9642 -179.8707 -179.7658 -60.0835 60.0816 60.3089 -180.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460244 0.000000 9.702488 13.060465 0.000000 4.800356 8.151770 4.930576 0.000000 10.247688 13.480858 1.495169 5.534633 0.000000 11.014237 14.327805 1.495344 6.215216 1.513250 0.000000 8.608891 11.966578 1.487657 3.834510 2.551042 2.545739 0.000000 7.251300 10.608101 2.461228 2.469366 3.214524 3.783482 1.536064 0.000000 6.124771 9.484600 3.825239 1.496333 4.632474 5.034275 2.529681 1.535788 0.000000 3.721836 7.061061 6.242763 1.496077 6.929345 7.484049 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4.146869 5.138151 7.592123 8.918354 10.129503 12.555630 13.716422 16.150914 17.350202 3.169596 2.521396 0.000000 12.062732 15.726355 2.212729 7.163325 2.279276 1.094413 3.433699 4.680315 5.976139 8.448102 9.646136 10.978884 13.378691 14.432619 16.864839 18.140558 2.627435 3.170421 1.850098 0.000000 8.933248 12.518429 2.179744 4.162710 2.684938 2.682444 1.120340 2.185992 2.799830 5.189039 6.547579 7.711014 10.135526 11.325013 13.754684 14.930166 3.722888 2.442956 2.441866 3.720688 0.000000 8.946528 12.533923 2.103120 4.176958 3.410150 2.971444 1.107445 2.182141 2.810443 5.207350 6.565750 7.732840 10.153800 11.335133 13.763398 14.945821 4.276716 3.699251 3.012818 3.670449 1.796340 0.000000 7.438058 11.091493 2.675769 2.743667 3.691481 4.168132 2.160160 1.108418 2.183071 4.134050 5.080361 6.494853 8.802215 9.762354 12.175506 13.486641 4.095897 3.963653 4.685748 4.823226 3.091750 2.509969 0.000000 7.404776 11.057893 2.744262 2.705520 3.046203 3.984184 2.182461 1.106389 2.168917 4.101552 5.039859 6.456320 8.766581 9.732242 12.147096 13.452940 3.516182 2.846732 4.365119 4.874347 2.544351 3.099349 1.779291 0.000000 6.448711 9.973509 4.194021 2.102016 4.764212 5.163717 2.814115 2.180445 1.109542 2.725330 4.138326 5.175158 7.588929 8.827775 11.242614 12.377623 5.583414 4.326719 5.032938 6.167553 2.591198 3.172629 3.099400 2.514738 0.000000 6.511109 10.032469 4.141431 2.173236 5.198796 5.291333 2.775414 2.184604 1.121764 2.784987 4.211883 5.239592 7.649511 8.886486 11.298908 12.436207 5.972166 5.128684 5.288132 6.112919 3.101549 2.561260 2.551890 3.095926 1.786679 0.000000 4.966366 8.612886 5.031860 1.030722 5.825173 6.459792 4.114795 2.660864 2.085341 2.085226 2.658942 4.103141 6.341682 7.284395 9.699497 11.005975 6.228542 5.757989 6.791894 7.230680 4.651569 4.359025 2.480807 2.937990 2.974681 2.555757 0.000000 4.103583 7.480695 6.561173 2.172921 7.449239 7.788826 5.248493 4.211171 2.784011 1.122113 2.187083 2.766572 5.109247 6.413201 8.786623 9.868075 8.110563 7.215484 7.791724 8.645808 5.442907 5.167727 4.408737 4.721348 3.111740 2.609413 2.556308 0.000000 4.145603 7.536803 6.505004 2.101941 7.061829 7.606325 5.183677 4.138799 2.726862 1.109233 2.180717 2.807821 5.162442 6.465083 8.843809 9.925517 7.740522 6.581231 7.523596 8.586646 5.081741 5.413793 4.684306 4.295486 2.491359 3.115115 2.974595 1.786808 0.000000 2.618513 6.187375 7.498774 2.740089 8.219001 8.904465 6.502384 5.077431 4.131913 2.184769 1.108427 2.155444 4.003532 4.851453 7.248837 8.560375 8.591232 8.032183 9.167483 9.701114 6.891539 6.670867 4.946688 5.217240 4.682112 4.408455 2.475718 2.558015 3.100109 0.000000 2.661201 6.223343 7.486086 2.715959 7.911328 8.777566 6.476369 5.052975 4.111650 2.173304 1.104645 2.167632 4.034306 4.897586 7.294744 8.595369 8.292563 7.506712 8.964815 9.682691 6.629546 6.881134 5.235609 4.881777 4.303076 4.730532 2.949891 3.099542 2.513817 1.779952 0.000000 2.123084 4.992537 9.022391 4.185662 9.559871 10.192230 7.752889 6.575782 5.222402 2.828727 2.189589 1.114265 2.691227 4.079500 6.346938 7.343588 10.140513 9.065872 10.147178 11.154821 7.705934 7.938983 6.918304 6.642556 5.117852 5.481901 4.667624 3.137120 2.627931 3.091933 2.522834 0.000000 2.122011 4.999838 8.998204 4.175169 9.786784 10.265050 7.736173 6.562457 5.201230 2.806579 2.192010 1.114519 2.697895 4.080362 6.348430 7.353003 10.361200 9.478297 10.287004 11.133549 7.893729 7.712891 6.671702 6.868860 5.403665 5.159850 4.360789 2.552890 3.164208 2.531056 3.101637 1.801333 0.000000 2.132418 2.646779 11.395620 6.474211 12.117344 12.690310 10.178205 8.931687 7.629436 5.167791 4.113058 2.714312 1.111351 2.176510 4.026625 4.900423 12.621426 11.771708 12.737286 13.560751 10.328065 10.193452 8.985448 9.124304 7.796829 7.648394 6.559919 5.046703 5.409608 4.257964 4.638824 3.068679 2.496643 0.000000 2.132071 2.641843 11.409165 6.476717 11.928395 12.626622 10.187183 8.936409 7.641298 5.179016 4.108217 2.717525 1.111269 2.176051 4.027109 4.893440 12.432927 11.436399 12.621337 13.572868 10.182760 10.363113 9.163726 8.948676 7.600544 7.868450 6.761699 5.367803 5.115995 4.607538 4.267033 2.493062 3.085998 1.802002 0.000000 2.647874 2.132903 12.171568 7.319256 12.794563 13.564823 11.158895 9.737177 8.697929 6.340270 4.904551 4.026177 2.176180 1.111439 2.715158 4.110128 13.102119 12.507157 13.790814 14.379657 11.444825 11.308012 9.617270 9.756093 9.023707 8.901607 7.157480 6.486395 6.777614 4.689708 5.071495 4.617163 4.247980 2.520829 3.099602 0.000000 2.642845 2.132667 12.177876 7.315511 12.609167 13.499050 11.161196 9.735286 8.702792 6.344412 4.894827 4.024495 2.175712 1.111364 2.721579 4.108555 12.913669 12.185678 13.677997 14.384748 11.308308 11.455669 9.777550 9.585443 8.849533 9.086371 7.336483 6.735052 6.541236 5.003089 4.727268 4.253532 4.616418 3.099597 2.523040 1.802104 0.000000 4.993077 2.122201 14.662479 9.790888 15.095514 15.991400 13.644256 12.219446 11.170133 8.774148 7.345440 6.344294 4.078200 2.689126 1.113403 2.189815 15.378590 14.667057 16.167539 16.871268 13.789484 13.909602 12.230673 12.074764 11.307110 11.502075 9.779498 9.066594 8.944948 7.387209 7.221266 6.500877 6.742125 4.615207 4.254382 3.065384 2.494004 0.000000 4.999088 2.121865 14.660818 9.796530 15.254734 16.049638 13.644289 12.224208 11.167586 8.771682 7.354844 6.345066 4.077612 2.696205 1.113375 2.190004 15.542763 14.938438 16.264181 16.870199 13.902192 13.789296 12.107734 12.214930 11.443570 11.356758 9.650793 8.882448 9.117756 7.184252 7.455682 6.741408 6.493157 4.244370 4.615051 2.494569 3.087302 1.799465 0.000000 6.239900 2.669716 16.033276 11.079114 16.675821 17.353079 14.867629 13.558525 12.318134 9.839371 8.616255 7.302958 4.906341 4.049448 2.175140 1.103693 17.094804 16.291468 17.428397 18.223395 15.008987 14.922185 13.560604 13.640350 12.455331 12.386793 11.089680 9.790368 10.008140 8.644350 8.854043 7.447161 7.241910 4.745279 5.062662 4.295103 4.650075 3.106214 2.536698 0.000000 6.236608 2.671659 16.036282 11.075735 16.532596 17.301157 14.869295 13.555791 12.322201 9.843400 8.609838 7.304206 4.908746 4.045846 2.175063 1.103650 16.947796 16.045999 17.340581 18.225913 14.907134 15.034564 13.671177 13.517130 12.332784 12.521268 11.202540 9.958749 9.853985 8.814004 8.660117 7.233700 7.466733 5.079916 4.740639 4.648366 4.282187 2.534939 3.106269 1.788513 0.000000 6.979507 3.391291 16.821053 11.883308 17.354276 18.155850 15.732677 14.352867 13.206746 10.745195 9.399664 8.215374 5.787084 4.597481 2.177263 1.105327 17.689821 16.944387 18.287234 19.030006 15.878717 15.890002 14.343602 14.313290 13.343783 13.400564 11.865583 10.851994 10.910476 9.409033 9.449838 8.349909 8.355577 5.918381 5.914950 4.822315 4.824406 2.536898 2.535609 1.793692 1.793792 0.000000 3.9416865 0.0721657 0.0715477 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= 194 194 194 194 194 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 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= 11026 NPrTT= 54370 LenC2= 7845 LenP2D= 24561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 190 190 191 191 192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -731.425460275063 -731.522544971791 -0.097084696728 -731.718779109531 -0.196234137740 -731.725450393269 -0.006671283738 -731.731048909505 -0.005598516235 -731.731101299388 -0.000052389883 -731.731109252055 -0.000007952667 -731.731078910783 0.000030341272 -731.731078934336 -0.000000023553 -731.731079036450 -0.000000102114 -731.731079050919 -0.000000014469 -731.731079053977 -0.000000003058 -731.731079054035 -0.000000000058 -731.731079054028 0.000000000008 -731.731079054 14 7.284955814792e+02 -3.761086739439e+03 1.273150689194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49926988e-02 1.92931190e-01 -3.53128634e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002472780 -0.004117006 0.004750503 -0.003635753 0.000182054 -0.008128472 -0.003261741 0.005388683 -0.002608132 0.001290367 0.014159780 -0.015072455 0.001806445 -0.007782843 0.006446608 0.012068413 0.002850507 0.005646071 0.002186522 0.006248966 0.010195691 0.001284834 0.000392257 -0.003335968 -0.005918754 -0.014859581 0.003422732 0.005430797 -0.015330932 0.003472086 0.003823908 -0.000616918 -0.006928493 0.000461200 -0.006024663 0.015056384 0.004832973 -0.004508034 0.012603549 -0.005299286 0.004910836 -0.011700869 -0.001239741 0.005015829 -0.008738373 -0.005986446 -0.003923631 -0.001091109 0.002199544 0.001166302 0.002306334 -0.003360568 0.000794891 -0.008783083 -0.005987379 -0.001150494 -0.007771411 0.001067162 -0.001332377 0.002932376 0.000963029 -0.004536720 -0.003349198 -0.001737945 -0.003775143 -0.000081921 0.001131135 0.003020861 -0.001256999 -0.000656339 0.001735602 -0.002920469 -0.000014141 0.000439713 0.002471286 -0.000322805 0.004058088 0.001434065 -0.000277699 0.000436990 0.005774383 0.000755815 0.004105661 0.001319338 -0.000031780 0.000709073 0.002715456 -0.000465103 0.004081500 -0.001858786 0.000530993 0.003794043 -0.003396670 0.002624951 -0.000263815 -0.006461477 0.004163367 0.006455072 -0.003391714 -0.004449636 0.005950211 -0.002253714 -0.004381354 -0.001298141 -0.000544046 0.001693949 0.003248709 0.006828129 0.004556346 0.000924243 0.000342013 -0.000645551 -0.005567457 0.003530209 -0.004594659 -0.001746118 0.005746433 -0.001252691 0.004032055 0.001668831 0.003480073 -0.002482654 -0.001169791 -0.005305235 -0.004785395 0.002180672 0.015330932 0.005168074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.744288591969 -731.744315065214 -0.000026473244 -731.744315066569 -0.000000001356 -731.744315265620 -0.000000199051 -731.744315276621 -0.000000011001 -731.744315278623 -0.000000002002 -731.744315278647 -0.000000000023 -731.744315278676 -0.000000000029 -731.744315279 8 7.280656089696e+02 -3.730865691884e+03 1.258212821072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85938 0.94322 0.91954 0.93877 1.28815 1.18310 0.16299 0.44500 0.40850 1.13240 0.85939 0.94386 0.91841 0.93842 1.28971 1.17993 0.16095 0.45020 0.41042 1.15985 0.83029 0.87629 0.83153 0.86591 0.91566 1.11095 0.03662 0.11492 0.34412 1.15937 0.83098 0.83447 0.76623 0.89405 1.22049 0.92645 0.07748 0.45707 0.10828 1.17430 0.81433 0.74927 0.59586 0.88058 0.81961 0.94181 0.15870 0.07349 0.20983 1.17430 0.81434 0.74832 0.59470 0.83704 0.87722 0.92838 0.11845 0.12572 0.19816 1.17438 0.81421 0.73677 0.63080 0.82686 0.92775 0.86234 0.05196 0.20612 0.16917 1.17428 0.81419 0.72562 0.61315 0.85031 0.91946 0.89531 0.07056 0.18062 0.14656 1.17434 0.81428 0.73027 0.61867 0.81417 0.90816 0.90162 0.02974 0.20015 0.16415 1.17434 0.81429 0.73020 0.61802 0.81926 0.91352 0.89176 0.04036 0.19482 0.15963 1.17427 0.81419 0.72523 0.61722 0.85127 0.92626 0.89352 0.06673 0.19351 0.15228 1.17443 0.81419 0.74469 0.60330 0.78730 0.91108 0.87913 0.02370 0.16292 0.13967 1.17441 0.81415 0.74697 0.60273 0.74123 0.94542 0.89999 0.02223 0.17599 0.13835 1.17441 0.81416 0.74705 0.60286 0.74221 0.94535 0.89857 0.01872 0.18537 0.14087 1.17444 0.81426 0.74791 0.58599 0.78173 0.91406 0.87812 0.01753 0.15989 0.12801 1.17423 0.81435 0.72707 0.67800 0.87797 0.92723 0.91007 0.14672 0.22683 0.19458 0.51514 0.24594 0.51232 0.27362 0.51256 0.27749 0.51502 0.24678 0.51189 0.32615 0.51500 0.26144 0.51139 0.28471 0.51147 0.26711 0.51598 0.28203 0.51259 0.31429 0.50626 0.25315 0.51252 0.31690 0.51583 0.28147 0.51133 0.28917 0.51035 0.25559 0.51466 0.30267 0.51479 0.30425 0.51374 0.28850 0.51365 0.28721 0.51351 0.28741 0.51344 0.28584 0.51510 0.29763 0.51513 0.29740 0.50886 0.26336 0.50888 0.26327 0.50836 0.28964 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281027 -0.283681 -0.086145 -0.274868 -0.417803 -0.416623 -0.400351 -0.390077 -0.355552 -0.356190 -0.414480 -0.240426 -0.261468 -0.269581 -0.201936 -0.677055 0.238924 0.214062 0.209954 0.238198 0.161960 0.223559 0.203900 0.221420 0.201995 0.173116 0.240597 0.170583 0.202697 0.199503 0.234069 0.182669 0.180968 0.197768 0.199147 0.199082 0.200725 0.187271 0.187473 0.227777 0.227847 0.201999 0.00000 -9.84793592e-03 1.67992937e-01 -4.73731340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0250 0.4270 -1.2041 1.2778 -89.6814 -99.5040 -100.3884 2.1703 -14.6179 -0.9830 6.8432 -2.9794 -3.8638 2.1703 -14.6179 -0.9830 -46.8676 -3.1562 0.4947 -6.2253 -60.8273 -3.2868 -8.5048 -3.5703 1.8040 -7.4372 -16987.6291 -356.6725 -300.4145 -219.5662 -921.0622 -439.8359 32.1893 -212.8622 39.4903 -3098.7948 -3208.7684 -114.5304 -95.1523 -60.6949 -163.8280 0 -731.7443153 4.923E-9 9.86E-6 5.0877446,-2.2151164,-2.8726283,1.6135991,-10.8680743,-0.7308315 C01 [X(C12H26N2O2)] -0.0098479 0.1679929 -0.4737313 @ 0.000014585 -0.000002077 -0.000005590 -0.000025758 -0.000016793 -0.000004968 -0.000027104 -0.000000877 0.000029910 -0.000005716 0.000025428 -0.000010005 0.000000750 -0.000037639 0.000002185 0.000027151 0.000006715 -0.000015089 0.000000957 0.000017800 -0.000022811 0.000014210 -0.000000259 0.000000792 -0.000011742 -0.000008643 -0.000001253 0.000017969 0.000000369 0.000004347 -0.000000827 -0.000010107 -0.000006223 -0.000004759 0.000002686 -0.000004110 -0.000020809 0.000006492 -0.000016385 0.000023854 -0.000005626 0.000016722 0.000003131 0.000010047 -0.000007231 0.000011086 -0.000015123 0.000015510 0.000013662 0.000005840 -0.000000464 -0.000004742 0.000008589 0.000001020 -0.000008025 -0.000003949 -0.000000592 -0.000011591 0.000009443 0.000002916 0.000001432 0.000001192 0.000009821 -0.000009894 0.000011390 -0.000005627 0.000002417 0.000004216 0.000001630 -0.000000075 -0.000002583 0.000002111 0.000005060 -0.000000364 -0.000000334 -0.000001684 0.000001613 0.000004675 0.000002925 -0.000007128 -0.000005026 -0.000002930 0.000001415 -0.000002343 0.000002097 -0.000001520 0.000002842 -0.000004622 -0.000004816 0.000006092 0.000003996 0.000005435 0.000003960 -0.000005688 -0.000003419 0.000009925 0.000010368 -0.000001146 -0.000001248 0.000000560 -0.000007167 0.000007398 0.000001746 0.000001783 0.000006386 -0.000001809 0.000003500 -0.000005657 -0.000000029 0.000005948 0.000000451 0.000001109 0.000002241 -0.000006016 -0.000004688 -0.000004992 0.000004274 0.000001351 0.000001575 -0.000004212 -0.000005721 0.000000721 -0.000003947 -0.000002207 -0.000000208 -0.000003837 204.1405999999999 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000285208 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2563.inp" -scrdir="/scratch/" chk=000285208-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285208 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000027 0.109469 0.026744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.481504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.8429571397 212 488 212 64 64 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671231 0.000000 9.859146 13.526280 0.000000 4.905640 8.563767 4.969461 0.000000 10.445413 14.096034 1.509602 5.655715 0.000000 11.184249 14.838347 1.508200 6.286587 1.522123 0.000000 8.753647 12.390724 1.490372 3.862459 2.536939 2.541084 0.000000 7.382646 11.046882 2.483179 2.486581 3.300924 3.830093 1.539121 0.000000 6.237857 9.849320 3.865307 1.478358 4.672620 5.069811 2.561215 1.540450 0.000000 3.812409 7.374423 6.296159 1.477878 6.998740 7.540809 5.048697 3.838700 2.488946 0.000000 2.420688 6.080697 7.446360 2.485401 8.066244 8.766176 6.335630 4.966274 3.838623 1.541457 0.000000 1.467086 4.832900 8.805111 3.852153 9.446536 10.074483 7.596195 6.326393 5.039524 2.552120 1.531345 0.000000 1.466430 2.398422 11.189362 6.220204 11.791040 12.481792 10.017942 8.706679 7.467604 4.985145 3.757994 2.437058 0.000000 2.399935 1.465975 12.223629 7.290935 12.776972 13.562344 11.146904 9.756116 8.637421 6.205568 4.811550 3.742694 1.527621 0.000000 4.835926 1.469648 14.654373 9.729049 15.189622 15.997162 13.585529 12.190913 11.073404 8.630521 7.250183 6.130023 3.743904 2.438653 0.000000 6.079061 2.418943 15.938080 10.979360 16.492042 17.253878 14.809587 13.460535 12.267879 9.791011 8.494847 7.245359 4.808316 3.755462 1.528243 0.000000 10.857074 14.497565 2.212996 6.187177 1.094385 2.280103 3.426826 3.921121 5.386363 7.598250 8.524874 9.966599 12.247205 13.135244 15.520359 16.870927 0.000000 10.083053 13.687862 2.246707 5.417519 1.099680 2.247230 2.693513 3.303305 4.465941 6.672089 7.742299 9.067023 11.391169 12.399761 14.798415 16.071398 1.850797 0.000000 11.324274 14.935469 2.247863 6.471913 2.245950 1.099688 2.704260 4.146869 5.138152 7.592123 8.918354 10.129503 12.555629 13.716422 16.150914 17.350202 3.169596 2.521396 0.000000 12.062733 15.726355 2.212729 7.163326 2.279276 1.094413 3.433699 4.680315 5.976140 8.448102 9.646136 10.978884 13.378691 14.432619 16.864840 18.140559 2.627435 3.170421 1.850098 0.000000 8.933248 12.518429 2.179744 4.162710 2.684939 2.682444 1.120340 2.185991 2.799830 5.189039 6.547578 7.711014 10.135526 11.325013 13.754684 14.930166 3.722888 2.442956 2.441866 3.720688 0.000000 8.946528 12.533923 2.103119 4.176959 3.410150 2.971444 1.107445 2.182141 2.810443 5.207351 6.565750 7.732841 10.153800 11.335133 13.763398 14.945821 4.276716 3.699250 3.012817 3.670449 1.796340 0.000000 7.438058 11.091493 2.675769 2.743667 3.691482 4.168132 2.160160 1.108419 2.183071 4.134050 5.080361 6.494852 8.802215 9.762353 12.175505 13.486640 4.095897 3.963654 4.685748 4.823227 3.091750 2.509968 0.000000 7.404777 11.057893 2.744262 2.705520 3.046204 3.984184 2.182461 1.106389 2.168917 4.101553 5.039859 6.456319 8.766580 9.732242 12.147096 13.452940 3.516182 2.846732 4.365119 4.874347 2.544351 3.099349 1.779291 0.000000 6.448711 9.973508 4.194021 2.102015 4.764212 5.163718 2.814116 2.180445 1.109542 2.725330 4.138326 5.175157 7.588928 8.827774 11.242614 12.377622 5.583414 4.326720 5.032939 6.167554 2.591198 3.172630 3.099399 2.514738 0.000000 6.511110 10.032469 4.141430 2.173236 5.198796 5.291332 2.775414 2.184604 1.121763 2.784987 4.211884 5.239592 7.649511 8.886486 11.298908 12.436208 5.972166 5.128684 5.288131 6.112919 3.101548 2.561260 2.551890 3.095925 1.786679 0.000000 4.966366 8.612886 5.031859 1.030722 5.825174 6.459793 4.114795 2.660865 2.085340 2.085227 2.658942 4.103141 6.341681 7.284394 9.699497 11.005975 6.228542 5.757989 6.791894 7.230680 4.651569 4.359025 2.480807 2.937990 2.974681 2.555757 0.000000 4.103583 7.480695 6.561172 2.172920 7.449239 7.788825 5.248492 4.211171 2.784010 1.122114 2.187083 2.766572 5.109247 6.413201 8.786623 9.868075 8.110562 7.215483 7.791723 8.645807 5.442907 5.167727 4.408736 4.721347 3.111739 2.609413 2.556307 0.000000 4.145603 7.536803 6.505003 2.101941 7.061829 7.606325 5.183677 4.138799 2.726861 1.109232 2.180717 2.807821 5.162442 6.465083 8.843809 9.925518 7.740522 6.581231 7.523596 8.586647 5.081741 5.413793 4.684305 4.295486 2.491358 3.115115 2.974594 1.786808 0.000000 2.618513 6.187375 7.498774 2.740089 8.219001 8.904465 6.502384 5.077432 4.131913 2.184770 1.108428 2.155444 4.003532 4.851452 7.248837 8.560375 8.591232 8.032183 9.167484 9.701115 6.891539 6.670867 4.946688 5.217240 4.682112 4.408455 2.475719 2.558015 3.100109 0.000000 2.661202 6.223343 7.486086 2.715959 7.911328 8.777566 6.476369 5.052975 4.111649 2.173304 1.104644 2.167632 4.034305 4.897586 7.294744 8.595369 8.292562 7.506712 8.964815 9.682691 6.629545 6.881134 5.235609 4.881777 4.303075 4.730532 2.949890 3.099542 2.513817 1.779952 0.000000 2.123084 4.992537 9.022390 4.185661 9.559870 10.192229 7.752889 6.575781 5.222401 2.828726 2.189589 1.114265 2.691227 4.079500 6.346939 7.343588 10.140513 9.065872 10.147177 11.154821 7.705934 7.938983 6.918304 6.642555 5.117851 5.481900 4.667624 3.137120 2.627931 3.091933 2.522834 0.000000 2.122011 4.999837 8.998204 4.175169 9.786784 10.265050 7.736174 6.562458 5.201230 2.806579 2.192011 1.114519 2.697894 4.080361 6.348430 7.353003 10.361200 9.478298 10.287005 11.133550 7.893729 7.712892 6.671702 6.868860 5.403664 5.159850 4.360789 2.552890 3.164208 2.531056 3.101637 1.801332 0.000000 2.132418 2.646780 11.395619 6.474210 12.117344 12.690310 10.178205 8.931687 7.629435 5.167791 4.113058 2.714312 1.111352 2.176510 4.026625 4.900423 12.621425 11.771708 12.737285 13.560751 10.328065 10.193452 8.985447 9.124303 7.796828 7.648393 6.559918 5.046703 5.409607 4.257963 4.638823 3.068679 2.496642 0.000000 2.132070 2.641843 11.409165 6.476717 11.928396 12.626622 10.187183 8.936410 7.641298 5.179016 4.108218 2.717525 1.111270 2.176050 4.027108 4.893440 12.432927 11.436399 12.621337 13.572869 10.182761 10.363114 9.163726 8.948676 7.600543 7.868450 6.761699 5.367803 5.115995 4.607538 4.267033 2.493063 3.085998 1.802002 0.000000 2.647874 2.132903 12.171567 7.319255 12.794563 13.564823 11.158895 9.737177 8.697928 6.340269 4.904550 4.026177 2.176180 1.111439 2.715158 4.110128 13.102119 12.507157 13.790813 14.379657 11.444825 11.308012 9.617270 9.756093 9.023706 8.901607 7.157480 6.486395 6.777613 4.689707 5.071494 4.617163 4.247979 2.520829 3.099601 0.000000 2.642845 2.132667 12.177876 7.315511 12.609168 13.499050 11.161196 9.735286 8.702791 6.344412 4.894827 4.024495 2.175712 1.111364 2.721579 4.108555 12.913669 12.185679 13.677997 14.384749 11.308309 11.455670 9.777550 9.585443 8.849533 9.086371 7.336483 6.735052 6.541237 5.003089 4.727268 4.253533 4.616417 3.099597 2.523040 1.802103 0.000000 4.993077 2.122202 14.662478 9.790888 15.095514 15.991401 13.644256 12.219446 11.170133 8.774148 7.345441 6.344294 4.078200 2.689127 1.113403 2.189814 15.378589 14.667058 16.167539 16.871269 13.789484 13.909602 12.230673 12.074764 11.307109 11.502075 9.779499 9.066595 8.944948 7.387209 7.221266 6.500877 6.742125 4.615207 4.254382 3.065384 2.494004 0.000000 4.999088 2.121865 14.660818 9.796530 15.254735 16.049639 13.644290 12.224209 11.167585 8.771682 7.354845 6.345066 4.077612 2.696205 1.113375 2.190003 15.542763 14.938438 16.264182 16.870200 13.902193 13.789296 12.107734 12.214930 11.443569 11.356758 9.650794 8.882449 9.117757 7.184252 7.455683 6.741408 6.493157 4.244370 4.615051 2.494570 3.087302 1.799465 0.000000 6.239901 2.669716 16.033276 11.079114 16.675822 17.353080 14.867630 13.558526 12.318134 9.839372 8.616255 7.302959 4.906342 4.049448 2.175140 1.103692 17.094804 16.291469 17.428398 18.223395 15.008988 14.922186 13.560604 13.640350 12.455331 12.386794 11.089680 9.790369 10.008140 8.644350 8.854044 7.447162 7.241910 4.745280 5.062663 4.295104 4.650074 3.106213 2.536697 0.000000 6.236608 2.671659 16.036282 11.075735 16.532597 17.301158 14.869296 13.555792 12.322201 9.843401 8.609839 7.304207 4.908747 4.045847 2.175063 1.103650 16.947796 16.046000 17.340582 18.225914 14.907134 15.034565 13.671177 13.517130 12.332784 12.521269 11.202540 9.958750 9.853985 8.814005 8.660117 7.233701 7.466733 5.079916 4.740639 4.648366 4.282187 2.534939 3.106269 1.788512 0.000000 6.979506 3.391291 16.821052 11.883308 17.354276 18.155850 15.732677 14.352867 13.206745 10.745195 9.399663 8.215374 5.787084 4.597481 2.177262 1.105327 17.689820 16.944387 18.287234 19.030006 15.878717 15.890002 14.343602 14.313290 13.343782 13.400564 11.865583 10.851994 10.910475 9.409033 9.449838 8.349910 8.355576 5.918381 5.914949 4.822315 4.824406 2.536897 2.535608 1.793692 1.793791 0.000000 C12H26N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,11,9,10,7,5,6,12,14,13,4,3,2,1/E:(8,9)/rA:42OONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s4s8;s4;s10;s1s11;s1;s2s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9416868 0.0721657 0.0715477 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= 11026 NPrTT= 54370 LenC2= 7845 LenP2D= 24561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 189 189 190 190 190 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -731.449565652755 -731.544730005079 -0.095164352324 -731.733575949378 -0.188845944299 -731.738614932051 -0.005038982673 -731.744227308764 -0.005612376713 -731.744301126319 -0.000073817556 -731.744307989325 -0.000006863006 -731.744333027375 -0.000025038050 -731.744333082071 -0.000000054696 -731.744333195780 -0.000000113709 -731.744333224086 -0.000000028306 -731.744333226589 -0.000000002503 -731.744333226690 -0.000000000101 -731.744333226689 0.000000000001 -731.744333227 14 7.280655091573e+02 -3.730865586752e+03 1.258212787229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.43D+02 2.03D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.42D+01 5.67D-01. 126 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.49D-02 3.07D-02. 126 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.03D-05 2.84D-04. 49 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 4.96D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.88D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 556 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.321 0.157 132.142 0.517 -0.182 120.708 248.684 -1.799 221.637 0.815 -0.667 206.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1815S 2018-03-27T12:11:25.000+02:00 -18.75666 -18.75538 -13.99653 -13.97423 -9.93933 -9.93880 -9.93560 -9.93521 -9.92050 -9.92002 -9.91957 -9.91729 -9.91533 -9.88905 -9.88726 -9.88311 -0.93008 -0.92095 -0.87459 -0.81737 -0.71659 -0.70297 -0.68579 -0.64987 -0.62456 -0.57875 -0.55223 -0.54409 -0.54108 -0.53644 -0.52779 -0.51345 -0.44791 -0.44478 -0.43812 -0.42951 -0.42854 -0.41622 -0.40678 -0.40203 -0.39902 -0.38347 -0.38318 -0.36710 -0.35337 -0.34093 -0.33356 -0.33030 -0.32860 -0.32738 -0.31070 -0.30883 -0.30253 -0.29968 -0.29211 -0.28377 -0.27890 -0.26757 -0.26328 -0.26059 -0.20327 -0.19573 -0.18203 -0.16331 0.03536 0.06426 0.06918 0.07337 0.08138 0.08803 0.09069 0.09584 0.09828 0.10271 0.10614 0.11098 0.12395 0.12794 0.13692 0.14236 0.14819 0.15785 0.15859 0.16133 0.16333 0.16581 0.16936 0.17736 0.18049 0.18268 0.18645 0.18988 0.19049 0.19412 0.19875 0.20006 0.20476 0.21144 0.22499 0.23084 0.23264 0.23331 0.23898 0.24075 0.24570 0.25864 0.26067 0.26820 0.26983 0.28032 0.28299 0.28488 0.29471 0.29803 0.30897 0.31383 0.31737 0.32072 0.32740 0.33715 0.34568 0.35425 0.35514 0.36319 0.36995 0.37198 0.38019 0.38605 0.39747 0.41146 0.43698 0.44623 0.45634 0.46714 0.47461 0.47656 0.48324 0.49518 0.50130 0.50915 0.53418 0.56042 0.60526 0.63895 0.71380 0.71558 0.76442 0.79987 0.81693 0.82106 0.85302 0.86030 0.86308 0.86523 0.86875 0.87544 0.89686 0.90014 0.90681 0.94299 0.94676 0.96225 0.96903 0.97858 0.98589 0.99288 0.99797 1.01028 1.02669 1.04401 1.04955 1.06544 1.08158 1.09345 1.09935 1.10608 1.12329 1.13596 1.14273 1.14740 1.16109 1.16698 1.17437 1.18312 1.20414 1.20543 1.22672 1.24140 1.25211 1.29312 1.33670 1.38259 1.49605 1.58232 1.72755 1.78564 22.45801 22.48525 22.50156 22.52880 22.54103 22.58196 22.59737 22.59980 22.61576 22.63518 22.66069 22.67211 31.50929 31.52998 41.53047 41.54492 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281051 -0.283706 -0.086106 -0.274943 -0.417888 -0.416638 -0.400463 -0.390076 -0.355530 -0.355958 -0.414544 -0.240431 -0.261437 -0.269528 -0.201913 -0.677067 0.238993 0.214054 0.210005 0.238177 0.161991 0.223582 0.203900 0.221421 0.201985 0.173108 0.240596 0.170553 0.202648 0.199505 0.234084 0.182672 0.180984 0.197753 0.199132 0.199063 0.200704 0.187267 0.187463 0.227785 0.227849 0.202006 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 O O N N C C C C C C C C C C C C -0.281051 -0.283706 -0.086106 -0.034347 0.035159 0.031545 -0.014889 0.035244 0.019562 0.017243 0.019045 0.123225 0.135448 0.130239 0.172817 -0.019427 0.00000 -1.16060786e-02 -4.36777096e-01 2.48752428e-01 2.16320767e+02 1.56567212e-01 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