Gaussian 09 GINC-KIMIK2071 CBGUSER 000278302 EM64L-G09RevD.01 25-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 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6354.inp" -scrdir="/scratch/" chk=000278302.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 000278302 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 5 38 3 6 7 4 5 19 10 20 21 12 22 8 23 24 9 25 26 11 27 28 11 29 30 13 31 32 33 34 14 15 14 35 36 16 17 37 18 39 18 40 41 1.448 0.9738 1.5059 1.5053 1.5021 1.5421 1.5648 1.1265 1.5323 1.1121 1.1067 1.5109 1.1187 1.5378 1.1113 1.1115 1.5388 1.1116 1.1109 1.5328 1.1043 1.1097 1.5328 1.1094 1.1045 1.5357 1.1061 1.1105 1.1055 1.1059 1.4078 1.4039 1.5026 1.1148 1.1063 1.4045 1.3967 1.0886 1.3959 1.088 1.3975 1.087 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 3 3 6 2 2 2 4 4 5 3 3 3 10 10 20 1 1 1 3 3 12 2 2 2 8 8 23 2 2 2 9 9 25 6 6 6 11 11 27 7 7 7 11 11 29 4 4 4 13 13 31 8 8 8 9 9 33 5 5 14 10 10 10 14 14 35 12 12 13 12 12 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 38 6 7 7 4 5 19 5 19 19 10 20 21 20 21 21 3 12 22 12 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 9 33 34 33 34 34 14 15 15 14 35 36 35 36 36 13 16 16 17 37 37 18 39 39 18 40 40 17 41 41 110.3083 110.3576 112.482 109.5203 113.7149 108.4206 110.6374 111.2345 106.1805 106.4087 115.0862 107.5303 109.6677 108.8664 109.5453 105.7099 108.9662 105.7431 106.6301 116.5425 108.4941 110.0105 109.8479 112.5976 108.4672 109.8945 108.7483 107.1723 109.862 108.4973 112.5989 108.5498 109.991 107.2193 111.0026 109.7529 109.094 110.701 109.5783 106.6005 111.3112 109.093 109.6062 109.4903 110.6433 106.5706 112.1149 109.2763 109.9462 109.4425 109.5452 106.3473 109.4674 110.2554 110.326 110.2461 110.3173 106.1898 122.9605 117.616 119.4216 111.0738 110.2435 109.8558 108.6354 111.1394 105.7528 121.1696 119.4188 119.4117 120.7619 120.085 119.1531 120.7029 119.7035 119.5933 119.7787 120.0272 120.194 119.9157 119.9875 120.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 38 38 38 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 1 1 3 3 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 15 15 5 5 14 14 10 10 35 35 36 36 12 12 13 13 12 12 37 37 14 14 39 39 15 15 40 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 12 22 4 5 19 4 5 19 8 23 24 8 23 24 9 25 26 9 25 26 10 20 21 10 20 21 10 20 21 1 12 22 1 12 22 1 12 22 13 31 32 13 31 32 13 31 32 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 14 35 36 14 35 36 14 35 36 13 16 13 16 17 37 17 37 12 16 12 16 12 16 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 67.1115 -166.8869 -49.8061 -169.1442 66.5743 -49.7591 -46.5098 -170.7913 72.8753 -174.3434 62.8297 -55.6051 61.3038 -61.5231 -179.9579 175.9915 57.4675 -61.046 -60.904 -179.428 62.0585 -58.2408 -179.7279 65.7876 64.5085 -56.9786 -171.4631 179.8687 58.3816 -56.1029 170.918 51.4219 -73.3571 45.1717 -74.3244 160.8965 -70.0474 170.4565 45.6775 -73.1335 165.3496 48.9824 47.6262 -73.8907 169.742 162.7737 41.2568 -75.1104 -58.6706 120.825 62.5457 -117.9587 -173.449 6.0466 -58.8029 178.5011 62.0435 65.605 -57.091 -173.5487 -177.368 59.936 -56.5217 58.2509 -62.681 -179.0195 176.7425 55.8106 -60.5278 -66.2346 172.8335 56.495 54.9795 176.4241 -66.599 177.1255 -61.4299 55.547 -65.5807 55.8639 172.8409 -54.7596 -176.2098 66.8241 65.9392 -55.5111 -172.4771 -176.8911 61.6586 -55.3074 85.8809 -34.5904 -150.7472 -152.6977 86.8311 -29.3257 -36.4633 -156.9345 86.9086 -0.5115 179.4621 -179.9984 -0.0248 -179.6679 0.3393 -0.1538 179.8534 -63.7618 116.2646 57.6561 -122.3176 173.6051 -6.3685 0.1277 179.9269 -179.8982 -0.099 0.2299 -179.846 -179.7772 0.1468 -0.0526 179.9097 -179.8521 0.1103 -0.1257 179.9119 179.9503 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11211 LenP2D= 36813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.43D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00466 0.00504 0.00548 0.00672 0.00718 0.00896 0.01074 0.01185 0.01343 0.01526 0.01650 0.02041 0.02085 0.02090 0.02105 0.02125 0.02131 0.02140 0.02769 0.02981 0.03107 0.03912 0.04198 0.04296 0.04377 0.04445 0.04606 0.04889 0.04945 0.04984 0.05308 0.05381 0.05495 0.05689 0.05777 0.06101 0.06244 0.06678 0.07207 0.07432 0.07732 0.08042 0.08053 0.08181 0.08361 0.08649 0.08826 0.08893 0.09130 0.09217 0.09390 0.09735 0.11914 0.12181 0.12516 0.13195 0.14039 0.14945 0.15754 0.15983 0.16000 0.16005 0.16057 0.16811 0.17616 0.18917 0.21485 0.21854 0.22006 0.22574 0.23504 0.24417 0.25173 0.26907 0.27355 0.27733 0.28295 0.28378 0.28717 0.28831 0.29771 0.29933 0.30970 0.31072 0.31707 0.31818 0.31930 0.32094 0.32205 0.32417 0.32486 0.32537 0.32633 0.32666 0.32721 0.32930 0.33012 0.33034 0.33078 0.33109 0.33194 0.33250 0.34952 0.35024 0.35061 0.35175 0.36032 0.37019 0.39655 0.40302 0.41377 0.44200 0.45667 0.45903 0.47335 0.52342 RFO step: Lambda=-4.17158605D-08. 1 2 3 0.00155373 0.00000121 0.00000000 0.00000082 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.81085 1.87652 2.82823 2.81592 2.81704 2.92981 2.97006 2.13722 2.91616 2.09144 2.08986 2.87830 2.09532 2.91505 2.12522 2.08097 2.91441 2.08224 2.12460 2.91407 2.09243 2.09228 2.91445 2.09278 2.09270 2.93348 2.09454 2.09030 2.09085 2.09773 2.69699 2.67660 2.87853 2.09439 2.09109 2.67908 2.66747 2.07531 2.66961 2.07322 2.66607 2.07023 2.07116 1.88592 1.97033 1.95939 1.92258 1.96327 1.95588 1.90690 1.95003 1.85070 1.82846 2.00992 1.86964 1.90868 1.89387 1.92412 1.85006 1.91370 1.87438 1.87001 2.04544 1.87667 1.87640 1.95515 1.93117 1.90447 1.90636 1.88657 1.87799 1.95563 1.90375 1.93094 1.89454 1.90431 1.87245 1.94144 1.90197 1.89286 1.93652 1.91127 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0.00010 0.00001 0.00003 -0.00001 0.00014 0.00024 0.00002 0.00011 0.00021 -0.00001 0.00028 0.00039 0.00016 -0.00027 -0.00012 -0.00024 -0.00027 -0.00012 -0.00024 -0.00033 -0.00018 -0.00030 -0.00022 -0.00027 -0.00026 -0.00030 0.00001 -0.00003 0.00000 0.00012 0.00005 0.00004 0.00016 0.00009 -0.00018 -0.00007 -0.00013 0.00001 -0.00003 -0.00005 0.00012 0.00008 0.00006 0.00000 -0.00005 -0.00006 0.00008 0.00005 0.00000 0.00005 0.00003 -0.00002 0.00004 0.00002 -0.00003 -0.00008 0.00000 -0.00007 -0.00006 0.00002 -0.00005 -0.00005 0.00003 -0.00004 0.00010 0.00009 0.00009 -0.00010 -0.00011 -0.00012 0.00005 0.00004 0.00003 0.00013 0.00008 0.00017 0.00012 -0.00014 -0.00024 -0.00019 -0.00028 -0.00003 0.00002 -0.00010 -0.00005 0.00005 0.00010 -0.00001 0.00006 -0.00006 0.00001 0.00014 0.00007 0.00023 0.00016 -0.00003 -0.00004 -0.00011 -0.00011 -0.00003 -0.00002 0.00004 0.00005 -0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00003 0.00000 0.00007 -0.00007 0.00001 -0.00003 -0.00004 0.00000 0.00004 -0.00003 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-0.00009 0.00002 0.00002 0.00004 0.00004 2.81084 1.87650 2.82825 2.81587 2.81704 2.92984 2.97006 2.13728 2.91609 2.09145 2.08983 2.87826 2.09533 2.91509 2.12519 2.08094 2.91445 2.08221 2.12458 2.91399 2.09244 2.09226 2.91439 2.09278 2.09270 2.93355 2.09452 2.09031 2.09085 2.09774 2.69701 2.67663 2.87851 2.09439 2.09108 2.67907 2.66747 2.07530 2.66961 2.07320 2.66606 2.07022 2.07116 1.88576 1.97056 1.95920 1.92259 1.96315 1.95620 1.90691 1.94997 1.85061 1.82837 2.00974 1.86973 1.90880 1.89392 1.92409 1.85003 1.91373 1.87423 1.86976 2.04564 1.87676 1.87644 1.95520 1.93124 1.90460 1.90629 1.88643 1.87794 1.95579 1.90379 1.93084 1.89447 1.90432 1.87241 1.94139 1.90204 1.89288 1.93643 1.91130 1.87820 1.94092 1.89714 1.90073 1.90992 1.93628 1.87734 1.97646 1.88884 1.92078 1.88459 1.91452 1.87544 1.90242 1.93371 1.91320 1.93334 1.91221 1.86871 2.15572 2.04747 2.07972 2.01702 1.88698 1.89720 1.90104 1.88962 1.86651 2.14774 2.06521 2.06978 2.12816 2.07460 2.08034 2.13100 2.06976 2.08243 2.07797 2.09958 2.10562 2.08410 2.09640 2.10265 1.02456 -3.01845 -1.00709 -3.13979 0.92886 -1.08967 -0.95386 3.11480 1.09626 -3.07617 1.07524 -0.98788 1.00138 -1.13039 3.08967 3.06957 0.97140 -1.08424 -1.00161 -3.09979 1.12776 -1.00735 -3.11537 1.17015 1.21050 -0.89751 -2.89518 -3.09058 1.08459 -0.91308 3.04750 0.90593 -1.20845 0.82589 -1.31568 2.85312 -1.16999 2.97163 0.85724 -1.24551 2.94898 0.90430 0.84925 -1.23945 2.99906 2.86817 0.77947 -1.26520 -1.16999 1.94623 0.99174 -2.17523 3.10629 -0.06068 -0.99429 -3.13465 1.10863 1.15166 -0.98870 -3.02861 -3.09319 1.04963 -0.99027 0.99382 -1.10988 3.13278 3.09741 0.99372 -1.04681 -1.15064 3.02885 0.98833 0.94684 3.07857 -1.14603 3.06725 -1.08421 0.97438 -1.14519 0.98654 3.04513 -0.94646 -3.07841 1.14702 1.14968 -0.98227 -3.04003 -3.06478 1.08646 -0.97130 1.35194 -0.78304 -2.80327 -2.84011 1.30809 -0.71214 -0.80131 -2.93630 1.32665 0.02617 3.13465 -3.08960 0.01888 -3.13730 -0.00939 -0.01994 3.10798 -1.02170 2.15309 1.10578 -2.00261 3.12946 0.02107 -0.00427 3.14031 3.10571 -0.03290 0.00555 3.14144 -3.12232 0.01357 -0.01007 3.13954 3.12851 -0.00507 0.00942 -3.14022 -3.12645 0.00710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.006763 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 5 38 3 6 7 4 5 19 10 20 21 12 22 8 23 24 9 25 26 11 27 28 11 29 30 13 31 32 33 34 14 15 14 35 36 16 17 37 18 39 18 40 41 1.4874 0.993 1.4966 1.4901 1.4907 1.5504 1.5717 1.131 1.5432 1.1067 1.1059 1.5231 1.1088 1.5426 1.1246 1.1012 1.5422 1.1019 1.1243 1.5421 1.1073 1.1072 1.5423 1.1075 1.1074 1.5523 1.1084 1.1061 1.1064 1.1101 1.4272 1.4164 1.5233 1.1083 1.1066 1.4177 1.4116 1.0982 1.4127 1.0971 1.4108 1.0955 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 3 3 6 2 2 2 4 4 5 3 3 3 10 10 20 1 1 1 3 3 12 2 2 2 8 8 23 2 2 2 9 9 25 6 6 6 11 11 27 7 7 7 11 11 29 4 4 4 13 13 31 8 8 8 9 9 33 5 5 14 10 10 10 14 14 35 12 12 13 12 12 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 38 6 7 7 4 5 19 5 19 19 10 20 21 20 21 21 3 12 22 12 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 9 33 34 33 34 34 14 15 15 14 35 36 35 36 36 13 16 16 17 37 37 18 39 39 18 40 40 17 41 41 108.0551 112.8918 112.265 110.156 112.4869 112.0638 109.2573 111.7283 106.037 104.763 115.16 107.1227 109.3591 108.5108 110.244 106.0006 109.6467 107.3941 107.1436 117.195 107.5255 107.5098 112.0217 110.6477 109.1182 109.2261 108.0927 107.6012 112.0495 109.077 110.6348 108.5494 109.1089 107.2834 111.2366 108.975 108.4529 110.9542 109.5077 107.6115 111.2095 108.6949 108.9039 109.4272 110.9428 107.5652 113.2525 108.2248 110.0528 107.9802 109.6869 107.4477 109.005 110.7961 109.618 110.7719 109.5565 107.0674 123.5062 117.3158 119.1624 115.565 108.1171 108.7042 108.9207 108.2674 106.9412 123.0505 118.3272 118.5961 121.9323 118.8657 119.1975 122.0959 118.5871 119.3168 119.0596 120.2982 120.6413 119.4108 120.1165 120.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 38 38 38 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 1 1 3 3 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 15 15 5 5 14 14 10 10 35 35 36 36 12 12 13 13 12 12 37 37 14 14 39 39 15 15 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 12 22 4 5 19 4 5 19 8 23 24 8 23 24 9 25 26 9 25 26 10 20 21 10 20 21 10 20 21 1 12 22 1 12 22 1 12 22 13 31 32 13 31 32 13 31 32 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 14 35 36 14 35 36 14 35 36 13 16 13 16 17 37 17 37 12 16 12 16 12 16 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 58.7907 -172.8667 -57.6159 -179.796 53.3259 -62.3231 -54.553 178.5689 62.9198 -176.2336 61.6251 -56.5801 57.3889 -64.7523 177.0425 175.8632 55.6484 -62.1358 -57.4077 -177.6226 64.5932 -57.7305 -178.5101 67.036 69.3267 -51.4529 -165.9068 -177.0969 62.1235 -52.3303 174.5888 51.8843 -69.246 47.303 -75.4015 163.4682 -67.0627 170.2328 49.1025 -71.3226 168.9942 51.8503 48.6965 -70.9867 171.8694 164.3738 44.6906 -72.4533 -66.991 111.5548 56.8632 -124.5909 178.0017 -3.4524 -56.9599 -179.5987 63.5278 65.9893 -56.6495 -173.523 -177.2125 60.1487 -56.7248 56.9485 -63.5797 179.5068 177.4701 56.9419 -59.9716 -65.9204 173.5515 56.638 54.2318 176.3754 -65.6767 175.7229 -62.1336 55.8143 -65.6319 56.5117 174.4595 -54.2189 -176.3771 65.7277 65.8765 -56.2818 -174.1769 -175.5929 62.2488 -55.6463 77.4575 -44.8671 -160.6178 -162.7195 74.9559 -40.7948 -45.9169 -168.2415 76.0078 1.4854 179.5968 -177.0351 1.0763 -179.7487 -0.525 -1.1372 178.0865 -58.5538 123.3396 63.3419 -114.7647 179.2882 1.1816 -0.2426 179.9244 177.9545 -1.8785 0.3164 179.9906 -178.9048 0.7694 -0.576 179.8833 179.2558 -0.2848 0.5383 -179.9226 -179.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753214 0.000000 2.453166 1.505890 0.000000 2.809737 2.552228 1.542136 0.000000 1.447953 2.491100 1.564817 2.564148 0.000000 4.338134 1.505345 2.472037 3.862737 2.983406 0.000000 4.930561 1.502129 2.500815 2.918103 3.850733 2.456337 0.000000 5.732044 2.490515 3.828693 5.041090 4.311336 1.537759 2.920228 0.000000 6.203701 2.488978 3.848708 4.347802 4.965209 2.915667 1.538810 2.502972 0.000000 3.432832 3.104588 2.594234 1.532340 3.149731 4.550734 3.442462 5.444806 4.545325 0.000000 6.619166 2.950307 4.373249 5.281932 5.266902 2.530574 2.536086 1.532806 1.532768 5.669470 0.000000 2.359329 2.972440 2.616170 3.267240 1.510870 3.554640 4.335897 4.489567 5.146436 3.118667 5.517835 0.000000 2.961795 3.923526 3.234705 2.545268 3.007632 5.163074 4.674321 6.104415 5.694519 1.535732 6.637014 2.535682 0.000000 2.958515 3.636937 3.269136 3.276160 2.564996 4.585945 4.712064 5.383210 5.499043 2.505173 6.179585 1.407830 1.502631 0.000000 3.433955 3.614104 3.650332 4.566702 2.494047 3.703181 5.038759 4.326779 5.537991 4.411388 5.592566 1.403936 3.815730 2.427935 0.000000 4.254823 4.665120 4.575925 4.580029 3.837986 5.508293 5.668858 6.016235 6.173310 3.554547 6.827210 2.428394 2.510649 1.404509 2.787368 0.000000 4.599061 4.647153 4.854256 5.572770 3.793545 4.800606 5.940488 5.096391 6.206497 5.077900 6.301318 2.434685 4.312414 2.810004 1.396704 2.418144 0.000000 4.929655 5.094676 5.231923 5.577332 4.318359 5.601864 6.218563 5.893899 6.500378 4.728111 6.884786 2.808870 3.801043 2.433771 2.417167 1.395898 1.397520 0.000000 2.751829 2.175435 1.126507 2.148350 2.171080 2.658820 2.883282 4.132531 4.282119 3.518243 4.614685 3.524168 4.187529 4.304085 4.439499 5.639462 5.741471 6.246429 0.000000 2.394078 3.480508 2.155978 1.112144 2.745679 4.620538 3.952799 5.934790 5.423070 2.164964 6.276707 3.606740 2.686071 3.599966 4.960013 4.950856 6.008701 6.003736 2.427506 0.000000 3.804957 2.856585 2.179849 1.106688 3.518091 4.150975 2.643870 5.222004 4.103427 2.169679 5.155208 4.286948 3.478569 4.286427 5.520434 5.520358 6.519939 6.519143 2.442384 1.768655 0.000000 2.067697 2.835005 2.193373 3.495096 1.118750 2.725713 4.253789 4.074777 5.242812 4.225097 5.220036 2.165902 4.102766 3.470057 2.554624 4.591469 3.950035 4.784497 2.387373 3.648512 4.316900 0.000000 4.644416 2.187858 2.784984 4.157184 3.475673 1.111310 2.756396 2.182377 3.349144 5.133347 2.825270 4.373567 5.848490 5.439028 4.608137 6.476208 5.796712 6.631748 2.499461 4.794447 4.268244 3.074714 0.000000 3.891455 2.135761 2.663392 4.161179 2.539286 1.111492 3.415794 2.167679 3.915088 4.786491 3.484182 3.028126 5.069179 4.271299 2.921443 5.148339 4.103698 5.084046 2.893826 4.754674 4.687948 1.988857 1.788801 0.000000 4.970138 2.133452 2.716208 2.506212 4.090891 3.416853 1.111622 3.915405 2.166104 2.758475 3.486359 4.454145 4.171472 4.502546 5.358856 5.439127 6.162746 6.197694 3.253014 3.573799 2.076899 4.737055 3.771815 4.248499 0.000000 5.225684 2.184709 2.807238 3.237000 4.278016 2.759699 1.110889 3.362025 2.184224 4.117599 2.838354 5.059730 5.391646 5.547545 5.791202 6.617559 6.819569 7.186397 2.744844 4.109113 2.714986 4.548044 2.594236 3.770548 1.789107 0.000000 6.344165 3.448758 4.636215 5.967288 4.949957 2.175350 3.923915 1.104343 3.473046 6.461336 2.183074 5.178837 7.030531 6.209903 4.799434 6.803618 5.551107 6.517584 4.779803 6.783393 6.165253 4.482680 2.496459 2.497376 4.965131 4.187619 0.000000 5.793212 2.743985 4.098899 5.208217 4.346849 2.170850 3.335202 1.109708 2.786916 5.310253 2.172767 4.141168 5.803968 4.912918 3.800824 5.318422 4.318197 5.058754 4.650653 6.130881 5.527520 4.225035 3.092410 2.467470 4.138970 4.045180 1.775180 0.000000 6.286236 2.748350 4.124543 4.515557 5.028666 3.337861 2.171497 2.788546 1.109358 4.344960 2.171339 4.880125 5.358228 5.051487 5.193295 5.508851 5.638659 5.787337 4.795179 5.620825 4.440487 5.410006 4.040107 4.149042 2.460584 3.092837 3.803666 2.613053 0.000000 7.069218 3.445759 4.663221 4.932540 5.915050 3.916784 2.174502 3.472650 1.104493 5.118240 2.182422 6.146185 6.407908 6.383752 6.612020 7.044322 7.248968 7.450668 5.000061 5.994718 4.465507 6.238093 4.169154 4.962034 2.497137 2.492727 4.331226 3.803710 1.774675 0.000000 4.288093 4.012286 3.517362 2.165788 4.194394 5.499424 4.021378 6.333133 5.080658 1.106115 6.360447 4.189701 2.170904 3.409870 5.481818 4.280547 6.057028 5.549690 4.299020 2.585054 2.383960 5.272323 6.006898 5.830377 3.111139 4.601616 7.381699 6.221139 4.882978 5.454220 0.000000 4.080289 2.700210 2.775979 2.177714 3.413812 4.150115 2.918752 4.769210 3.730216 1.110549 4.907046 3.137569 2.175534 2.586804 4.210244 3.389634 4.743496 4.401133 3.800022 3.084812 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85947 0.94010 0.92191 1.17320 1.14017 1.14612 0.43434 0.35579 0.34791 1.15953 0.83069 0.83454 0.82854 1.00327 0.95517 1.01155 0.18573 0.13565 0.16894 1.17442 0.81399 0.72856 0.60016 0.85769 0.83936 0.87500 0.07808 0.00986 0.05632 1.17427 0.81415 0.72105 0.65798 0.91351 0.87830 0.87523 0.18239 0.18240 0.07797 1.17442 0.81385 0.73440 0.70126 0.83847 0.81102 0.90639 0.10202 0.09895 0.21797 1.17434 0.81414 0.73028 0.63393 0.91750 0.85294 0.85698 0.15498 0.07282 0.13950 1.17433 0.81417 0.73050 0.63559 0.84534 0.89658 0.88678 0.11432 0.13904 0.13576 1.17427 0.81421 0.72318 0.62901 0.88928 0.88094 0.89643 0.11873 0.14337 0.14645 1.17427 0.81421 0.72314 0.62620 0.90891 0.87116 0.88591 0.15282 0.09601 0.15911 1.17427 0.81421 0.72400 0.62477 0.86144 0.92568 0.87948 0.05845 0.17896 0.15583 1.17428 0.81427 0.72445 0.60571 0.88374 0.89302 0.88818 0.14150 0.14787 0.12983 1.17432 0.81381 0.75728 0.36816 0.82135 0.92187 0.87165 0.08287 -0.15847 -0.16940 1.17421 0.81412 0.71804 0.70832 0.87939 0.88176 0.93359 0.12473 0.14844 0.22249 1.17437 0.81376 0.75894 0.39238 0.81895 0.91095 0.86787 0.06068 -0.09128 -0.07991 1.17435 0.81398 0.75385 0.54004 0.82301 0.92309 0.88709 0.21365 0.10185 0.23403 1.17435 0.81398 0.75265 0.54177 0.82588 0.92097 0.88687 0.21651 0.10410 0.22285 1.17436 0.81411 0.75263 0.52140 0.82079 0.93368 0.87525 0.15242 0.16645 0.05825 1.17438 0.81411 0.75535 0.51645 0.82095 0.92357 0.87874 0.20532 0.04543 0.11004 0.51423 0.29980 0.50948 0.27838 0.51720 0.26337 0.51931 0.26521 0.51450 0.30133 0.51827 0.28274 0.51697 0.25959 0.51514 0.30255 0.51562 0.29501 0.51026 0.27373 0.51094 0.27970 0.51548 0.29365 0.51679 0.28446 0.51146 0.25268 0.51631 0.27013 0.51496 0.29427 0.50427 0.24724 0.51684 0.27750 0.52214 0.25496 0.49736 0.16571 0.52115 0.23804 0.52105 0.25133 0.52054 0.25281 -2.4242 -0.5096 -0.9737 2.6616 -111.8182 -103.4001 -101.8697 2.4140 5.4614 0.5949 -6.1222 2.2959 3.8263 2.4140 5.4614 0.5949 7.7212 13.0289 -23.7951 17.3099 10.3446 21.6338 13.5246 -8.6857 -9.7559 0.7843 -3431.6775 -1636.6252 -854.2206 82.7234 30.3416 93.2981 7.5880 -22.6023 33.0923 -821.2248 -699.3243 -393.0798 3.9631 -6.7767 18.9801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833121 0.000000 2.500936 1.496637 0.000000 2.881038 2.533492 1.550389 0.000000 1.487435 2.545058 1.571688 2.584200 0.000000 4.364662 1.490119 2.489058 3.872268 2.954443 0.000000 4.980466 1.490712 2.480483 2.951114 3.882625 2.444079 0.000000 5.826236 2.514713 3.860965 5.046706 4.367771 1.542579 2.917878 0.000000 6.313173 2.515330 3.855316 4.360195 5.059360 2.918657 1.542241 2.511070 0.000000 3.607014 3.085925 2.611399 1.543166 3.227594 4.477705 3.542140 5.377227 4.604972 0.000000 6.698166 2.980608 4.395093 5.314564 5.322778 2.545735 2.545206 1.542062 1.542258 5.690560 0.000000 2.426299 3.073806 2.641633 3.316870 1.523128 3.446525 4.492769 4.513249 5.376199 3.236342 5.635299 0.000000 3.221017 3.902428 3.262908 2.585054 3.098926 5.032812 4.763093 5.990874 5.759811 1.552330 6.628860 2.593920 0.000000 3.115112 3.663106 3.275377 3.316377 2.599376 4.410555 4.858183 5.291152 5.679686 2.602082 6.228889 1.427186 1.523252 0.000000 3.429818 3.836963 3.727685 4.657750 2.511192 3.678172 5.310136 4.499114 5.942480 4.575405 5.865020 1.416395 3.873700 2.452161 0.000000 4.394273 4.731114 4.604734 4.657540 3.871409 5.311286 5.894749 5.911489 6.454717 3.697717 6.922968 2.442728 2.529314 1.417707 2.790206 0.000000 4.638212 4.882076 4.950030 5.698850 3.834002 4.740778 6.281908 5.234243 6.697087 5.283930 6.610882 2.472580 4.380281 2.858955 1.411565 2.437952 0.000000 5.032088 5.259083 5.306710 5.695528 4.366868 5.463295 6.535131 5.896437 6.926858 4.920609 7.103774 2.846164 3.849051 2.476678 2.432598 1.412698 1.410824 0.000000 2.744778 2.153024 1.130966 2.156755 2.157589 2.768005 2.762005 4.209715 4.205663 3.536916 4.608159 3.533368 4.244535 4.316215 4.483028 5.666533 5.805753 6.304154 0.000000 2.399265 3.457041 2.153825 1.106744 2.714391 4.639032 3.963981 5.948664 5.423916 2.165802 6.305319 3.578075 2.728840 3.587085 4.943720 4.962667 6.023349 6.029050 2.452627 0.000000 3.828758 2.841160 2.182537 1.105907 3.524125 4.209823 2.673137 5.256423 4.094273 2.187560 5.205261 4.350879 3.522201 4.347724 5.641091 5.635669 6.689235 6.683358 2.419569 1.767109 0.000000 2.100998 2.844708 2.179262 3.501437 1.108797 2.677917 4.196767 4.114276 5.258802 4.271718 5.208310 2.136725 4.176293 3.470342 2.515716 4.576741 3.927070 4.774275 2.369073 3.637597 4.300912 0.000000 4.551375 2.160340 2.779324 4.213647 3.329475 1.124617 2.751584 2.187888 3.356749 5.124727 2.838952 4.179638 5.761767 5.252457 4.424336 6.264846 5.605735 6.428049 2.579949 4.851987 4.403979 2.837234 0.000000 3.960036 2.123197 2.706037 4.154684 2.530456 1.101203 3.397023 2.155754 3.906262 4.648130 3.483685 2.796823 4.855480 3.959830 2.727003 4.763588 3.828620 4.725799 3.097015 4.771848 4.731728 2.058437 1.796215 0.000000 5.057174 2.123691 2.687255 2.522736 4.164599 3.397370 1.101875 3.909412 2.161908 2.937234 3.487918 4.709271 4.359166 4.781156 5.727327 5.833104 6.637478 6.678917 3.080180 3.560855 2.017288 4.717464 3.756795 4.225555 0.000000 5.177124 2.160444 2.772225 3.336466 4.217806 2.750044 1.124289 3.353737 2.185815 4.284204 2.835785 5.122598 5.515618 5.654618 5.920863 6.793701 7.025054 7.409029 2.574398 4.174722 2.870993 4.367377 2.578717 3.757665 1.792836 0.000000 6.385434 3.457711 4.654660 5.971396 4.949260 2.171716 3.918336 1.107267 3.486801 6.376872 2.196645 5.100900 6.875162 6.031970 4.819629 6.577941 5.509119 6.357672 4.869029 6.796319 6.216242 4.467833 2.483496 2.477741 4.955883 4.168561 0.000000 5.975987 2.780110 4.143260 5.175986 4.492939 2.164861 3.327161 1.107189 2.790558 5.185990 2.178097 4.266361 5.654457 4.848633 4.163690 5.242938 4.639430 5.157136 4.740852 6.113556 5.499549 4.394187 3.093507 2.446975 4.131793 4.036419 1.787109 0.000000 6.474806 2.784904 4.142240 4.484582 5.197809 3.330839 2.167914 2.791657 1.107451 4.348784 2.177426 5.208428 5.403379 5.290674 5.750016 5.875727 6.303096 6.355253 4.741134 5.587166 4.355736 5.524212 4.041559 4.129914 2.459371 3.094375 3.817455 2.614078 0.000000 7.142011 3.457813 4.645535 4.945013 5.982393 3.918407 2.170603 3.486729 1.107409 5.224763 2.196781 6.388408 6.523823 6.616330 7.025394 7.410986 7.785516 7.958436 4.861487 5.985974 4.448847 6.208761 4.170520 4.952899 2.482539 2.480074 4.353256 3.817498 1.786907 0.000000 4.402081 4.016676 3.532014 2.163266 4.244013 5.466542 4.168239 6.302766 5.183901 1.108382 6.432684 4.291936 2.168059 3.503991 5.639673 4.448552 6.274371 5.766567 4.306652 2.552008 2.407473 5.300028 6.054889 5.720307 3.329782 4.844938 7.339883 6.113568 4.903297 5.620600 0.000000 4.297837 2.704510 2.812845 2.185290 3.552301 4.070604 3.046171 4.692824 3.812197 1.106141 4.931329 3.361993 2.188650 2.765849 4.520583 3.635267 5.108491 4.732890 3.819428 3.083902 2.611463 4.472602 4.859902 4.340025 2.499168 3.991151 5.740160 4.382476 3.382569 4.468390 1.785293 0.000000 7.711930 3.977644 5.435432 6.291958 6.301754 3.510549 3.509890 2.194010 2.193876 6.510462 1.106430 6.454481 7.421600 6.968427 6.563395 7.501267 7.139759 7.586534 5.705786 7.316397 6.170007 6.181323 3.854146 4.325713 4.331169 3.850898 2.563638 2.505808 2.503051 2.564101 7.210858 5.646109 0.000000 6.908938 3.405069 4.628921 5.616971 5.620648 2.835577 2.834545 2.181668 2.181046 6.248854 1.110071 6.183046 7.249759 6.909564 6.433828 7.730710 7.320670 7.924433 4.567733 6.524636 5.396802 5.381513 2.671804 3.829254 3.830278 2.667818 2.507410 3.094146 3.093057 2.505479 6.967304 5.620756 1.782525 0.000000 2.706085 4.444704 3.456764 2.698845 3.110072 5.527268 5.326903 6.668475 6.498676 2.169803 7.334822 2.913012 1.108302 2.154873 4.212729 3.209621 4.847834 4.441529 4.242689 2.375432 3.659615 4.181367 6.101243 5.294106 4.923436 5.911612 7.498877 6.455235 6.277099 7.235500 2.580338 3.081139 8.207821 7.839583 0.000000 4.257893 4.792245 4.309710 3.499242 4.177928 5.944534 5.529042 6.747848 6.374559 2.176213 7.328787 3.473237 1.106559 2.145102 4.595459 2.556146 4.810573 3.968531 5.306835 3.645024 4.295067 5.234561 6.745295 5.776254 5.013057 6.362510 7.658817 6.281084 5.865510 7.082988 2.365676 2.617815 8.027643 8.035648 1.779755 0.000000 3.604788 4.010425 3.915631 5.098571 2.674354 3.484273 5.481177 4.348404 6.107613 5.301077 5.794617 2.171194 4.759470 3.443009 1.098206 3.888240 2.170484 3.425541 4.435794 5.349609 6.014513 2.200502 4.026980 2.405757 6.061008 5.925397 4.449957 4.218549 6.081134 7.189416 6.390860 5.256660 6.514301 6.218465 4.989119 5.578283 0.000000 0.993010 4.066417 2.652044 3.080736 2.028323 4.527472 5.053356 6.055230 6.468442 4.136515 6.818252 3.285130 4.020735 4.050531 4.205792 5.363712 5.494388 5.981862 2.468348 2.480320 3.822817 2.333554 4.470697 4.249077 5.166466 5.031879 6.567355 6.372426 6.786272 7.216930 4.845694 4.848341 7.881077 6.871260 3.454994 5.069573 4.186108 0.000000 5.150172 5.450062 5.325779 5.096703 4.761191 6.188060 6.453647 6.712494 6.964706 3.886408 7.589264 3.433731 2.698059 2.168407 3.887285 1.097099 3.429346 2.171887 6.412398 5.382439 6.002735 5.564357 7.161951 5.743399 6.231369 7.405709 7.448537 5.984128 6.280571 7.840370 4.399113 3.831029 8.112957 8.446208 3.409764 2.250713 4.985267 6.113407 0.000000 5.502158 5.669120 5.836166 6.708298 4.691314 5.285100 7.061570 5.612737 7.351085 6.352977 7.066304 3.460671 5.475585 3.954389 2.180136 3.437080 1.095519 2.183126 6.613148 7.037087 7.677548 4.578570 6.096216 4.307922 7.517678 7.765801 5.688705 5.012621 6.972657 8.452042 7.354902 6.125940 7.501924 7.756069 5.918606 5.882605 2.500049 6.299193 4.341853 0.000000 6.092948 6.242032 6.372629 6.703877 5.462831 6.411113 7.459583 6.681934 7.719497 5.807573 7.872331 3.942097 4.708736 3.463344 3.432240 2.179620 2.181724 1.096013 7.385271 7.047511 7.668588 5.845327 7.406270 5.681243 7.581451 8.378611 7.094593 5.844167 7.053078 8.732241 6.569415 5.558728 8.245099 8.750694 5.320154 4.624723 4.338530 7.051920 2.499833 2.524971 0.000000 0.5868091 0.3289277 0.2779870 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11158 LenP2D= 36567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.064110403106 -752.156121471519 -0.092011068413 -752.413548482876 -0.257427011356 -752.417959173821 -0.004410690945 -752.426473652126 -0.008514478305 -752.427122275067 -0.000648622940 -752.427176261716 -0.000053986650 -752.427178784879 -0.000002523163 -752.427250458517 -0.000071673637 -752.427250974419 -0.000000515903 -752.427250978794 -0.000000004375 -752.427251472098 -0.000000493304 -752.427251479264 -0.000000007166 -752.427251479699 -0.000000000435 -752.427251479783 -0.000000000083 -752.427251479806 -0.000000000023 -752.427251480 16 7.489570020519e+02 -4.581266127536e+03 1.664472790807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.53738016e-01 -2.00479494e-01 -3.83098647e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020649284 -0.010132682 -0.002287674 -0.010512684 -0.010554193 -0.009974327 -0.000556720 0.007928890 0.002827431 -0.005567789 -0.006697870 -0.001062792 -0.005909669 0.000965406 -0.006904788 0.012639703 0.006376468 0.008596947 0.010654650 0.003090003 0.009393747 0.001971346 0.005318477 -0.002350971 -0.001003575 -0.002016473 0.004736510 -0.004248818 -0.003053734 0.006635528 -0.003339188 0.004506918 0.003109320 -0.009410087 0.007436500 -0.006802565 0.009349370 -0.009026861 -0.000883067 0.007006192 -0.007058800 0.004015387 -0.001437752 -0.000116787 -0.001515029 0.000312344 -0.002409005 0.000857811 0.001418703 0.009886998 -0.001743017 0.005373128 0.008037782 0.005921829 -0.001115412 0.000958188 0.000200545 -0.001782018 0.002654632 0.002158984 -0.001216922 0.000613609 -0.002014877 0.000542595 0.001236791 0.007997197 -0.003732654 -0.004970774 -0.002105457 -0.004903735 -0.001580395 0.002866151 -0.002401222 0.003719651 -0.003803321 -0.003131391 -0.001690331 -0.005112147 -0.001150639 0.000852418 -0.002433755 -0.000184415 -0.002331540 -0.000778918 0.000522096 -0.000752556 -0.002002398 -0.001946769 -0.001747346 0.000416832 -0.000120211 -0.002220464 -0.000752127 0.001592324 -0.001852099 -0.000978998 -0.000399870 0.000944351 0.000671646 -0.000819205 -0.002016591 -0.002087723 -0.004128045 0.001372814 0.004650437 -0.000190020 0.004011253 0.001604847 -0.002541848 0.001259545 -0.005240053 -0.006693472 -0.007030444 -0.011843952 0.002247019 -0.003414063 0.003983379 0.000986087 0.005970665 -0.001240206 0.003179288 0.003531649 0.003273632 0.020649284 0.005092398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.435246485902 -752.435263090514 -0.000016604612 -752.435262991370 0.000000099144 -752.435263161995 -0.000000170625 -752.435263171586 -0.000000009592 -752.435263173672 -0.000000002086 -752.435263173672 0.000000000000 -752.435263173706 -0.000000000034 -752.435263174 8 7.484583417870e+02 -4.548658374256e+03 1.648368968131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.757355 -13.984306 -9.950299 -9.927512 -9.910649 -9.910243 -9.903184 -9.902210 -9.896789 -9.895858 -9.895409 -9.891982 -9.886732 -9.886639 -9.885555 -9.884597 -9.883355 -9.882223 -0.923182 -0.835953 -0.771463 -0.728284 -0.707009 -0.688182 -0.676056 -0.669163 -0.645110 -0.593967 -0.582264 -0.553224 -0.551721 -0.533948 -0.500096 -0.494701 -0.483930 -0.451819 -0.443301 -0.433479 -0.419000 -0.403006 -0.399606 -0.390538 -0.390105 -0.375342 -0.368563 -0.365331 -0.362060 -0.355621 -0.343792 -0.337536 -0.335100 -0.324347 -0.308912 -0.300183 -0.296971 -0.296116 -0.283238 -0.279361 -0.278422 -0.274819 -0.267323 -0.264994 -0.258885 -0.215510 -0.212988 -0.204499 -0.160446 -0.034535 -0.025166 0.041726 0.077830 0.084731 0.092446 0.098748 0.103946 0.106109 0.114509 0.117659 0.121721 0.122857 0.131329 0.133234 0.142179 0.145626 0.147583 0.154234 0.157699 0.164511 0.169906 0.172433 0.177711 0.178875 0.182201 0.189047 0.195770 0.200467 0.205395 0.209004 0.211669 0.216382 0.219421 0.226883 0.231956 0.236329 0.243474 0.255882 0.256813 0.265533 0.282382 0.287097 0.295189 0.296466 0.304946 0.307335 0.316298 0.320936 0.329307 0.339594 0.342757 0.350075 0.357794 0.360219 0.366264 0.371188 0.384644 0.387798 0.393745 0.396605 0.400441 0.404471 0.412228 0.418942 0.429994 0.435456 0.442181 0.446245 0.453883 0.467980 0.472186 0.480324 0.497721 0.511493 0.519151 0.523496 0.526508 0.543198 0.545482 0.561962 0.580391 0.590555 0.611164 0.618027 0.624321 0.634339 0.655372 0.662928 0.692033 0.709715 0.713657 0.752261 0.762314 0.782583 0.812341 0.829772 0.850393 0.858100 0.870581 0.899340 0.918796 0.935752 0.945744 0.957739 0.963840 0.979426 0.986956 0.998916 1.023940 1.026458 1.044786 1.060674 1.067463 1.082921 1.101271 1.105677 1.115937 1.138616 1.146737 1.157408 1.169527 1.171070 1.183909 1.192257 1.208794 1.229239 1.235385 1.255776 1.291660 1.300998 1.324588 1.342562 1.378544 1.405211 1.442964 1.446305 1.487747 1.508074 1.639047 1.785883 22.344208 22.487646 22.539934 22.576050 22.589823 22.605209 22.615699 22.633971 22.670677 22.678539 22.680951 22.685117 22.709343 22.721118 22.722351 22.812609 31.577899 41.539272 29.118107 22.049009 15.958532 15.959032 15.957843 15.957653 15.954584 15.953619 15.955674 15.954230 15.955651 15.954344 15.958755 15.957175 15.957470 15.956812 15.956477 15.957950 2.500143 1.685822 1.495368 1.391673 1.424196 1.576616 1.487368 1.516047 1.589917 1.504731 1.521006 1.460547 1.443458 1.385245 1.348223 1.525169 1.210825 1.079093 1.382377 1.147816 1.119681 1.133359 1.199475 1.166548 1.171165 1.222630 1.101999 1.218328 1.244749 1.250917 1.284963 1.254913 1.264827 1.224421 1.128265 1.621577 1.132937 1.382347 1.207375 1.171712 1.490217 1.482977 1.370482 1.453161 1.501900 1.721244 1.660608 1.237526 1.660314 1.488939 1.406166 1.469857 1.293244 1.489263 1.270564 1.147787 1.154900 1.355746 1.215016 1.015504 1.195076 1.239525 1.226882 1.336519 1.142698 1.379973 1.231731 1.367054 1.122878 1.234538 1.424516 1.450727 1.442403 1.398409 1.311611 1.325366 1.376654 1.531561 1.287145 1.441617 1.397807 1.472723 1.277771 1.405662 1.385125 1.395439 1.310946 1.280358 1.252606 1.343898 1.398373 1.382188 1.251398 1.426309 1.492492 1.468087 1.496483 1.485400 1.496061 1.820790 1.791832 1.840399 1.885422 1.667953 1.627641 1.967265 1.582664 1.583550 1.777612 2.160975 1.767464 2.023760 2.313735 2.146601 1.999014 2.068948 2.332676 2.116967 1.959238 2.094875 2.052741 2.379106 2.295373 2.284133 2.257719 1.927788 2.129429 1.930894 2.039417 2.207802 1.917343 1.915589 2.007081 1.864274 2.077924 2.889150 2.580093 2.211622 2.390654 2.167284 2.040493 2.000363 2.155500 2.381243 2.587190 2.525862 2.875844 2.577561 2.630798 2.967045 2.877409 2.873087 2.915507 2.997614 2.960553 2.956129 2.880966 2.863539 2.931991 3.014698 3.007787 2.891381 2.888624 2.884133 2.761450 2.720710 2.674310 2.679291 2.675065 2.769120 2.709035 2.749328 2.725561 2.744653 2.781989 2.733080 2.800338 2.842753 2.851088 2.904945 2.838096 2.823338 2.928284 2.810776 3.020631 2.984149 2.893567 3.054496 4.154187 4.804837 57.410894 57.411613 57.417267 57.410801 57.405872 57.409904 57.406437 57.407152 57.387110 57.390111 57.375197 57.386619 57.382070 57.398231 57.394886 57.388777 80.071732 105.846876 7.484583417870D+02 PT4289.600S 2018-03-25T15:07:17.000+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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.451324 -0.113598 -0.033442 -0.477232 -0.398764 -0.347418 -0.372414 -0.415868 -0.411744 -0.397101 -0.402842 0.516554 -0.605095 0.373297 -0.464925 -0.459939 -0.269338 -0.244345 0.185965 0.212137 0.219432 0.215475 0.184176 0.198993 0.223441 0.182303 0.189375 0.216017 0.209355 0.190878 0.198743 0.235861 0.213558 0.190767 0.248489 0.205667 0.222905 0.336931 0.240801 0.227615 0.226651 0.00000 -9.91024 -9.90318 -9.90221 -9.89679 -9.89586 -9.89541 -9.89198 -9.88673 -9.88664 -9.88555 -9.88460 -9.88335 -9.88222 -0.92318 -0.83595 -0.77146 -0.72828 -0.70701 -0.68818 -0.67606 -0.66916 -0.64511 -0.59397 -0.58226 -0.55322 -0.55172 -0.53395 -0.50010 -0.49470 -0.48393 -0.45182 -0.44330 -0.43348 -0.41900 -0.40301 -0.39961 -0.39054 -0.39010 -0.37534 -0.36856 -0.36533 -0.36206 -0.35562 -0.34379 -0.33754 -0.33510 -0.32435 -0.30891 -0.30018 -0.29697 -0.29612 -0.28324 -0.27936 -0.27842 -0.27482 -0.26732 -0.26499 -0.25889 -0.21551 -0.21299 -0.20450 -0.16045 -0.03454 -0.02517 0.04173 0.07783 0.08473 0.09245 0.09875 0.10395 0.10611 0.11451 0.11766 0.12172 0.12286 0.13133 0.13323 0.14218 0.14563 0.14758 0.15423 0.15770 0.16451 0.16991 0.17243 0.17771 0.17888 0.18220 0.18905 0.19577 0.20047 0.20539 0.20900 0.21167 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13239 0.85939 0.94617 0.93400 1.13641 1.12123 1.16622 0.42094 0.35523 0.37783 1.15943 0.83081 0.82740 0.80856 0.99093 0.92944 1.07766 0.16083 0.08397 0.23166 1.17442 0.81400 0.72683 0.60903 0.85499 0.84104 0.87131 0.06746 0.01620 0.05430 1.17428 0.81415 0.72144 0.65756 0.91373 0.87678 0.87265 0.17394 0.18037 0.08173 1.17445 0.81386 0.73066 0.71522 0.83896 0.80864 0.89439 0.11096 0.07644 0.20969 1.17432 0.81415 0.72902 0.63959 0.93038 0.83628 0.86528 0.15850 0.05750 0.15525 1.17433 0.81417 0.73033 0.63254 0.82763 0.89964 0.90318 0.08647 0.13844 0.15186 1.17428 0.81422 0.72297 0.63072 0.87786 0.88195 0.90152 0.10459 0.14402 0.15845 1.17429 0.81422 0.72300 0.62896 0.90570 0.86852 0.88651 0.15428 0.09183 0.16312 1.17429 0.81423 0.72352 0.63185 0.85766 0.92149 0.87710 0.06649 0.15764 0.15664 1.17430 0.81428 0.72407 0.61309 0.87864 0.88221 0.89493 0.13519 0.12780 0.15352 1.17436 0.81383 0.75478 0.39666 0.81860 0.90475 0.87121 0.09804 -0.12433 -0.17270 1.17425 0.81413 0.72025 0.69645 0.87891 0.87721 0.92352 0.13074 0.15997 0.20047 1.17442 0.81379 0.75755 0.42725 0.81362 0.89425 0.86421 0.05575 -0.06608 -0.10294 1.17439 0.81401 0.75339 0.54999 0.82053 0.90687 0.88808 0.20372 0.10320 0.22620 1.17439 0.81400 0.75218 0.55944 0.82243 0.90461 0.88723 0.21052 0.10574 0.21982 1.17439 0.81414 0.75206 0.53714 0.81741 0.91820 0.87597 0.15600 0.16773 0.05773 1.17442 0.81414 0.75517 0.53152 0.81834 0.90718 0.87867 0.20770 0.06618 0.08724 0.51234 0.31329 0.51128 0.27814 0.51718 0.26859 0.52224 0.26193 0.50996 0.32332 0.52167 0.25458 0.52052 0.25873 0.51021 0.32058 0.51404 0.29649 0.51149 0.27582 0.51192 0.28157 0.51399 0.29566 0.51534 0.29269 0.51189 0.25596 0.51563 0.27072 0.51317 0.29991 0.50880 0.25964 0.51653 0.28450 0.51769 0.26166 0.48981 0.17727 0.51734 0.25264 0.51668 0.25738 0.51645 0.25897 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.449827 -0.100682 -0.029589 -0.466618 -0.373276 -0.360282 -0.358582 -0.410588 -0.410408 -0.380917 -0.398028 0.464815 -0.575898 0.368189 -0.440395 -0.450369 -0.270756 -0.240557 0.174371 0.210582 0.214232 0.215828 0.166721 0.223747 0.220748 0.169207 0.189474 0.212683 0.206512 0.190343 0.191969 0.232142 0.213648 0.186923 0.231568 0.198973 0.220649 0.332921 0.230018 0.225933 0.224578 0.00000 -9.37319019e-01 -1.05445982e-01 -2.08541524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3824 -0.2680 -0.5301 2.4554 -111.5054 -103.1595 -103.5215 3.8500 6.4432 -0.4436 -5.4433 2.9026 2.5406 3.8500 6.4432 -0.4436 7.1020 9.9265 -14.9433 17.3064 14.8125 26.3050 9.4118 -6.3040 -9.3423 -2.7654 -3608.1869 -1654.1755 -858.7298 44.0970 80.5911 46.0122 16.3148 39.3169 43.6725 -842.7505 -737.6158 -395.9810 4.6659 7.9687 8.6547 0 -752.4352632 5.947E-9 1.7E-5 -4.0469288,2.158036,1.8888928,2.8623486,4.7903923,-0.3298274 C01 [X(C16H23N1O1)] -0.937319 -0.105446 -0.2085415 @ 0.000002041 0.000004425 -0.000029557 -0.000018920 -0.000020776 -0.000021091 -0.000008362 0.000047424 0.000042847 0.000015476 -0.000004234 0.000000088 -0.000009294 -0.000009473 0.000026898 0.000000962 -0.000060219 0.000025245 0.000014120 0.000021072 -0.000019024 0.000011138 0.000016179 0.000012539 0.000000118 0.000021590 0.000008963 -0.000048160 0.000012748 0.000020995 0.000007945 -0.000021507 -0.000032543 -0.000001578 -0.000043957 -0.000020025 0.000054352 0.000019327 -0.000004928 -0.000010936 0.000003858 0.000006161 -0.000009944 -0.000006496 -0.000007576 -0.000009723 -0.000022768 0.000012869 0.000008880 0.000001976 0.000002342 0.000002949 0.000014132 -0.000015787 -0.000003939 -0.000029033 -0.000003370 0.000000625 -0.000009865 0.000015817 0.000012702 -0.000005345 0.000014111 0.000022558 -0.000026906 -0.000018961 0.000016302 0.000006224 0.000002347 -0.000014987 0.000012139 -0.000014585 -0.000017979 0.000014430 0.000001429 0.000009840 -0.000003871 0.000010270 -0.000010889 0.000002927 -0.000011092 -0.000007839 -0.000000700 -0.000021510 -0.000003545 0.000006885 -0.000002076 -0.000002764 0.000017056 -0.000001685 -0.000005886 0.000005063 0.000003140 -0.000004487 0.000014760 0.000009408 0.000003061 0.000013173 -0.000013043 0.000000905 0.000005890 -0.000011337 -0.000005557 -0.000000200 0.000011260 -0.000011760 0.000002383 0.000007458 0.000015753 -0.000006452 -0.000004366 0.000010829 0.000003094 0.000040316 0.000000054 0.000015000 -0.000004328 -0.000001324 -0.000008633 -0.000013112 -0.000002738 -0.000001322 -0.000004503 222.1772999999999 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278302 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20057.inp" -scrdir="/scratch/" chk=000278302-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 000278302 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000042 0.015529 0.005455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.3957926806 226 524 226 67 67 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 41 41 41 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 0 222.1772999999999 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833121 0.000000 2.500936 1.496637 0.000000 2.881038 2.533492 1.550389 0.000000 1.487435 2.545058 1.571688 2.584200 0.000000 4.364662 1.490119 2.489058 3.872267 2.954443 0.000000 4.980466 1.490712 2.480483 2.951113 3.882625 2.444079 0.000000 5.826236 2.514713 3.860965 5.046706 4.367772 1.542580 2.917878 0.000000 6.313173 2.515330 3.855316 4.360195 5.059361 2.918657 1.542242 2.511071 0.000000 3.607015 3.085924 2.611399 1.543166 3.227595 4.477704 3.542139 5.377227 4.604972 0.000000 6.698167 2.980608 4.395093 5.314564 5.322778 2.545736 2.545207 1.542062 1.542258 5.690560 0.000000 2.426299 3.073807 2.641633 3.316870 1.523128 3.446525 4.492769 4.513250 5.376200 3.236342 5.635300 0.000000 3.221017 3.902428 3.262908 2.585054 3.098926 5.032811 4.763093 5.990874 5.759811 1.552330 6.628860 2.593920 0.000000 3.115113 3.663106 3.275378 3.316376 2.599377 4.410554 4.858183 5.291153 5.679686 2.602082 6.228889 1.427186 1.523252 0.000000 3.429818 3.836963 3.727685 4.657749 2.511192 3.678171 5.310135 4.499115 5.942480 4.575404 5.865020 1.416395 3.873699 2.452160 0.000000 4.394273 4.731115 4.604734 4.657539 3.871409 5.311286 5.894749 5.911489 6.454718 3.697717 6.922968 2.442728 2.529313 1.417707 2.790206 0.000000 4.638212 4.882076 4.950030 5.698850 3.834002 4.740777 6.281908 5.234244 6.697087 5.283930 6.610882 2.472581 4.380281 2.858956 1.411565 2.437952 0.000000 5.032089 5.259084 5.306711 5.695528 4.366868 5.463295 6.535132 5.896438 6.926859 4.920610 7.103775 2.846164 3.849051 2.476678 2.432598 1.412699 1.410825 0.000000 2.744779 2.153023 1.130965 2.156755 2.157590 2.768005 2.762004 4.209715 4.205662 3.536916 4.608159 3.533368 4.244535 4.316215 4.483028 5.666534 5.805753 6.304155 0.000000 2.399266 3.457041 2.153826 1.106744 2.714391 4.639032 3.963981 5.948664 5.423916 2.165802 6.305320 3.578075 2.728840 3.587085 4.943719 4.962667 6.023349 6.029051 2.452628 0.000000 3.828758 2.841160 2.182537 1.105908 3.524126 4.209823 2.673137 5.256424 4.094273 2.187560 5.205262 4.350879 3.522201 4.347724 5.641090 5.635669 6.689235 6.683359 2.419568 1.767109 0.000000 2.100998 2.844708 2.179262 3.501437 1.108797 2.677917 4.196767 4.114276 5.258802 4.271718 5.208310 2.136724 4.176292 3.470341 2.515715 4.576740 3.927069 4.774275 2.369074 3.637598 4.300912 0.000000 4.551375 2.160340 2.779324 4.213646 3.329475 1.124617 2.751584 2.187887 3.356748 5.124727 2.838953 4.179638 5.761766 5.252457 4.424336 6.264846 5.605734 6.428048 2.579949 4.851986 4.403979 2.837234 0.000000 3.960037 2.123196 2.706037 4.154683 2.530456 1.101202 3.397023 2.155753 3.906262 4.648129 3.483685 2.796824 4.855479 3.959830 2.727003 4.763589 3.828620 4.725799 3.097015 4.771848 4.731728 2.058437 1.796214 0.000000 5.057175 2.123692 2.687256 2.522737 4.164600 3.397370 1.101875 3.909413 2.161908 2.937234 3.487918 4.709272 4.359166 4.781156 5.727327 5.833105 6.637479 6.678918 3.080180 3.560855 2.017289 4.717464 3.756795 4.225555 0.000000 5.177123 2.160444 2.772225 3.336465 4.217806 2.750044 1.124289 3.353737 2.185815 4.284203 2.835785 5.122598 5.515617 5.654618 5.920862 6.793701 7.025053 7.409029 2.574397 4.174722 2.870992 4.367377 2.578717 3.757665 1.792836 0.000000 6.385434 3.457711 4.654660 5.971396 4.949260 2.171717 3.918336 1.107266 3.486801 6.376872 2.196646 5.100900 6.875162 6.031970 4.819629 6.577941 5.509118 6.357672 4.869029 6.796319 6.216242 4.467832 2.483496 2.477741 4.955883 4.168560 0.000000 5.975987 2.780110 4.143260 5.175986 4.492940 2.164861 3.327161 1.107189 2.790559 5.185990 2.178097 4.266362 5.654457 4.848633 4.163690 5.242938 4.639430 5.157136 4.740852 6.113557 5.499549 4.394187 3.093507 2.446974 4.131793 4.036419 1.787109 0.000000 6.474806 2.784904 4.142241 4.484582 5.197810 3.330838 2.167914 2.791656 1.107451 4.348784 2.177425 5.208429 5.403379 5.290674 5.750015 5.875727 6.303096 6.355254 4.741133 5.587166 4.355736 5.524211 4.041558 4.129913 2.459371 3.094374 3.817454 2.614078 0.000000 7.142011 3.457812 4.645535 4.945013 5.982393 3.918406 2.170602 3.486729 1.107408 5.224762 2.196781 6.388408 6.523823 6.616329 7.025393 7.410985 7.785516 7.958436 4.861486 5.985974 4.448846 6.208761 4.170519 4.952898 2.482539 2.480074 4.353256 3.817499 1.786907 0.000000 4.402082 4.016676 3.532014 2.163267 4.244013 5.466541 4.168239 6.302766 5.183901 1.108382 6.432684 4.291937 2.168060 3.503991 5.639673 4.448552 6.274371 5.766567 4.306652 2.552009 2.407474 5.300028 6.054889 5.720307 3.329783 4.844937 7.339883 6.113569 4.903297 5.620600 0.000000 4.297837 2.704510 2.812845 2.185290 3.552301 4.070604 3.046171 4.692824 3.812198 1.106141 4.931330 3.361993 2.188650 2.765848 4.520582 3.635266 5.108491 4.732890 3.819428 3.083902 2.611464 4.472601 4.859901 4.340025 2.499169 3.991150 5.740160 4.382476 3.382570 4.468390 1.785293 0.000000 7.711930 3.977645 5.435432 6.291959 6.301755 3.510550 3.509890 2.194010 2.193876 6.510462 1.106430 6.454482 7.421600 6.968427 6.563395 7.501268 7.139759 7.586534 5.705786 7.316398 6.170008 6.181323 3.854146 4.325713 4.331169 3.850899 2.563638 2.505809 2.503051 2.564102 7.210858 5.646110 0.000000 6.908938 3.405069 4.628921 5.616971 5.620648 2.835578 2.834545 2.181668 2.181045 6.248853 1.110071 6.183047 7.249759 6.909564 6.433827 7.730711 7.320670 7.924433 4.567733 6.524637 5.396802 5.381513 2.671804 3.829253 3.830278 2.667819 2.507410 3.094146 3.093056 2.505478 6.967303 5.620756 1.782525 0.000000 2.706086 4.444704 3.456764 2.698845 3.110072 5.527268 5.326904 6.668476 6.498677 2.169803 7.334823 2.913013 1.108302 2.154873 4.212729 3.209621 4.847835 4.441529 4.242690 2.375432 3.659616 4.181367 6.101243 5.294107 4.923437 5.911612 7.498878 6.455236 6.277100 7.235500 2.580338 3.081139 8.207822 7.839583 0.000000 4.257894 4.792245 4.309710 3.499242 4.177929 5.944533 5.529042 6.747849 6.374559 2.176213 7.328787 3.473237 1.106560 2.145102 4.595459 2.556147 4.810574 3.968532 5.306835 3.645023 4.295067 5.234561 6.745295 5.776254 5.013057 6.362509 7.658818 6.281085 5.865510 7.082987 2.365675 2.617815 8.027644 8.035648 1.779755 0.000000 3.604788 4.010426 3.915631 5.098571 2.674354 3.484273 5.481178 4.348404 6.107613 5.301077 5.794617 2.171195 4.759470 3.443010 1.098207 3.888241 2.170484 3.425541 4.435795 5.349610 6.014513 2.200502 4.026979 2.405758 6.061009 5.925397 4.449957 4.218549 6.081134 7.189416 6.390861 5.256660 6.514301 6.218466 4.989120 5.578284 0.000000 0.993010 4.066417 2.652044 3.080736 2.028323 4.527471 5.053356 6.055230 6.468442 4.136515 6.818253 3.285130 4.020735 4.050531 4.205792 5.363712 5.494387 5.981862 2.468349 2.480320 3.822817 2.333554 4.470697 4.249077 5.166466 5.031878 6.567355 6.372426 6.786272 7.216930 4.845695 4.848341 7.881077 6.871260 3.454994 5.069573 4.186108 0.000000 5.150172 5.450062 5.325779 5.096703 4.761191 6.188060 6.453647 6.712495 6.964706 3.886408 7.589264 3.433731 2.698059 2.168407 3.887285 1.097100 3.429347 2.171888 6.412398 5.382439 6.002736 5.564357 7.161951 5.743399 6.231370 7.405708 7.448537 5.984129 6.280571 7.840370 4.399113 3.831028 8.112957 8.446208 3.409763 2.250713 4.985268 6.113407 0.000000 5.502159 5.669120 5.836166 6.708297 4.691313 5.285100 7.061570 5.612737 7.351085 6.352977 7.066303 3.460671 5.475585 3.954390 2.180136 3.437081 1.095519 2.183126 6.613148 7.037087 7.677548 4.578569 6.096215 4.307922 7.517678 7.765801 5.688704 5.012620 6.972657 8.452041 7.354902 6.125940 7.501924 7.756069 5.918606 5.882606 2.500049 6.299192 4.341854 0.000000 6.092949 6.242032 6.372629 6.703878 5.462831 6.411113 7.459583 6.681935 7.719498 5.807574 7.872331 3.942098 4.708736 3.463344 3.432240 2.179621 2.181724 1.096013 7.385271 7.047512 7.668589 5.845327 7.406270 5.681243 7.581452 8.378611 7.094593 5.844167 7.053078 8.732241 6.569416 5.558728 8.245099 8.750694 5.320155 4.624724 4.338530 7.051920 2.499834 2.524971 0.000000 C16H23NO 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 0 222.1772999999999 AuxInfo=1/0/N:11,18,17,8,9,10,16,13,15,4,6,7,14,12,3,5,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,7.3,9.3,13.3,14.3/rA:41ONCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s6;s7;s4;s8s9;s5;s10;s12s13;s12;s14;s15;s16s17;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5868091 0.3289277 0.2779870 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= 11935 NPrTT= 59787 LenC2= 11158 LenP2D= 36567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.088508026108 -752.176516541790 -0.088008515682 -752.421375667970 -0.244859126180 -752.426778010769 -0.005402342800 -752.434275680197 -0.007497669428 -752.434832773629 -0.000557093432 -752.434901750739 -0.000068977110 -752.434904955173 -0.000003204435 -752.435281870195 -0.000376915022 -752.435282270410 -0.000000400215 -752.435282378981 -0.000000108571 -752.435282624241 -0.000000245260 -752.435282639231 -0.000000014990 -752.435282639682 -0.000000000451 -752.435282639770 -0.000000000088 -752.435282639733 0.000000000037 -752.435282640 16 7.484582079654e+02 -4.548658140406e+03 1.648368857120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860049. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.55D+02 7.37D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.18D+01 1.69D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.44D-01 3.26D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.95D-05 4.40D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.87D-09 5.66D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.44D-13 8.06D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.60D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.828 -12.339 187.048 14.849 3.757 157.108 262.975 -28.523 334.092 43.598 9.183 297.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3902S 2018-03-25T15:23:46.000+02:00 -18.75735 -13.98431 -9.95030 -9.92751 -9.91065 -9.91024 -9.90319 -9.90222 -9.89679 -9.89586 -9.89541 -9.89199 -9.88673 -9.88664 -9.88555 -9.88460 -9.88336 -9.88223 -0.92318 -0.83595 -0.77146 -0.72828 -0.70701 -0.68818 -0.67606 -0.66916 -0.64511 -0.59397 -0.58227 -0.55322 -0.55172 -0.53395 -0.50009 -0.49470 -0.48393 -0.45182 -0.44330 -0.43348 -0.41900 -0.40301 -0.39961 -0.39054 -0.39010 -0.37534 -0.36856 -0.36533 -0.36206 -0.35562 -0.34379 -0.33754 -0.33510 -0.32435 -0.30891 -0.30018 -0.29697 -0.29612 -0.28324 -0.27936 -0.27842 -0.27482 -0.26732 -0.26499 -0.25889 -0.21551 -0.21299 -0.20450 -0.16045 -0.03454 -0.02517 0.04173 0.07783 0.08473 0.09245 0.09875 0.10394 0.10611 0.11451 0.11766 0.12172 0.12286 0.13133 0.13323 0.14218 0.14563 0.14758 0.15423 0.15770 0.16451 0.16990 0.17243 0.17771 0.17887 0.18220 0.18905 0.19577 0.20046 0.20539 0.20900 0.21167 0.21638 0.21942 0.22688 0.23195 0.23633 0.24347 0.25588 0.25681 0.26553 0.28238 0.28710 0.29519 0.29647 0.30494 0.30733 0.31630 0.32094 0.32931 0.33959 0.34274 0.35007 0.35779 0.36020 0.36626 0.37118 0.38464 0.38779 0.39374 0.39661 0.40043 0.40447 0.41223 0.41894 0.43001 0.43545 0.44218 0.44625 0.45389 0.46798 0.47218 0.48031 0.49772 0.51149 0.51915 0.52348 0.52651 0.54320 0.54549 0.56196 0.58037 0.59054 0.61117 0.61803 0.62432 0.63434 0.65537 0.66293 0.69202 0.70971 0.71365 0.75225 0.76230 0.78257 0.81233 0.82977 0.85040 0.85810 0.87057 0.89933 0.91880 0.93575 0.94575 0.95774 0.96384 0.97943 0.98695 0.99892 1.02394 1.02646 1.04478 1.06066 1.06746 1.08292 1.10126 1.10568 1.11593 1.13861 1.14674 1.15741 1.16953 1.17107 1.18391 1.19225 1.20880 1.22924 1.23538 1.25578 1.29166 1.30099 1.32459 1.34255 1.37854 1.40522 1.44296 1.44631 1.48775 1.50808 1.63906 1.78588 22.34420 22.48765 22.53993 22.57605 22.58982 22.60521 22.61570 22.63397 22.67068 22.67854 22.68095 22.68512 22.70934 22.72111 22.72235 22.81260 31.57789 41.53927 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.449830 -0.100717 -0.029608 -0.466557 -0.373219 -0.360282 -0.358500 -0.410606 -0.410496 -0.380980 -0.397873 0.464732 -0.575830 0.368028 -0.440315 -0.450358 -0.270733 -0.240539 0.174382 0.210590 0.214211 0.215830 0.166715 0.223763 0.220750 0.169182 0.189467 0.212674 0.206516 0.190337 0.191976 0.232165 0.213622 0.186874 0.231567 0.198970 0.220649 0.332926 0.230013 0.225930 0.224574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.116904 -0.100717 0.144774 -0.041756 -0.157389 0.030196 0.031432 -0.008465 -0.013642 0.043161 0.002624 0.464732 -0.145293 0.368028 -0.219666 -0.220345 -0.044804 -0.015965 0.00000 9.29552817e-01 -1.32969094e-01 2.26522616e-01 1.75828093e+02 -1.23390843e+01 1.87047753e+02 1.48485693e+01 3.75713862e+00 1.57108241e+02 -9.1148 -4.5727 -0.0006 -0.0006 0.0007 12.4654 31.6261 42.0891 79.0277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1120 41.7812 79.0157 99.7848 152.7722 173.7481 174.8650 221.4505 238.2471 259.7215 273.5194 284.2354 291.3462 333.7378 350.1650 362.4936 377.8853 435.1184 438.2595 450.4788 467.8270 487.1431 548.7658 556.7979 585.2431 595.9587 687.2116 697.3792 753.6696 759.3154 771.7574 802.0569 808.0358 825.2561 854.7031 859.5886 870.9843 883.4297 915.1378 927.5115 942.2368 954.2971 957.2098 968.4510 983.9730 989.6614 1018.5828 1040.4428 1060.3575 1063.6684 1081.4687 1089.5278 1108.8118 1122.1425 1127.7687 1148.2210 1153.3916 1161.9290 1173.1174 1179.2842 1191.3841 1220.6623 1225.6031 1241.7740 1255.8102 1258.6607 1270.3027 1282.9244 1287.0067 1293.9109 1319.2281 1332.5739 1340.7632 1344.5509 1348.9598 1353.6631 1356.5001 1368.7065 1373.9083 1380.1167 1387.8710 1409.6166 1444.9557 1450.3301 1457.7000 1460.3409 1461.6068 1463.8848 1466.1189 1475.7013 1480.0156 1491.1176 1590.7139 1612.1173 2739.2236 2805.1729 2819.8677 2966.4901 2973.8108 2975.3350 2982.9256 2983.8545 2985.8524 3000.8229 3032.4663 3034.4719 3038.8441 3042.7586 3052.2694 3052.6840 3067.3360 3073.5701 3103.9870 3115.3364 3134.7902 3157.6392 3526.5312 3.3172 3.6359 3.5774 3.4121 4.2107 3.7501 3.2759 1.9700 2.2066 1.2456 3.9358 2.6212 3.4512 2.8853 3.0263 4.7692 1.7440 2.4350 3.2272 2.4361 2.8137 2.5675 4.0524 2.2490 2.9350 3.2588 4.3361 3.3361 1.6381 3.2569 2.2131 1.4813 3.0330 2.8897 1.5895 2.2010 1.6547 1.6883 2.6397 2.7694 1.7181 1.7040 1.5861 3.7627 1.5046 2.1450 2.3788 2.4451 2.0447 1.8848 1.7430 1.9407 2.0501 2.3543 2.3325 2.0937 1.4027 1.3963 1.1556 1.2304 1.2907 1.8565 1.5969 1.5015 1.2798 1.2824 1.1673 1.2781 1.3438 1.3391 1.4175 1.3294 1.3819 1.4206 1.4305 1.4569 1.4172 1.4431 1.4376 3.7836 1.3859 1.5745 2.1192 1.0885 1.0861 1.0875 1.1127 1.0939 1.0971 1.1046 1.1034 2.3466 6.6437 6.3354 1.0788 1.0720 1.0705 1.0621 1.0834 1.0615 1.0616 1.0609 1.0617 1.0625 1.0967 1.0999 1.0999 1.1029 1.0995 1.1027 1.0856 1.0859 1.0876 1.0876 1.0922 1.1005 1.0657 0.0019 0.0037 0.0132 0.0200 0.0579 0.0667 0.0590 0.0569 0.0738 0.0495 0.1735 0.1248 0.1726 0.1893 0.2186 0.3692 0.1467 0.2716 0.3652 0.2913 0.3628 0.3590 0.7190 0.4108 0.5923 0.6819 1.2065 0.9559 0.5482 1.1064 0.7766 0.5615 1.1668 1.1595 0.6841 0.9582 0.7396 0.7763 1.3025 1.4037 0.8987 0.9143 0.8562 2.0792 0.8583 1.2378 1.4541 1.5595 1.3545 1.2564 1.2011 1.3573 1.4851 1.7467 1.7479 1.6263 1.0994 1.1107 0.9370 1.0081 1.0794 1.6298 1.4133 1.3641 1.1892 1.1970 1.1098 1.2394 1.3114 1.3209 1.4534 1.3909 1.4636 1.5131 1.5337 1.5729 1.5365 1.5928 1.5989 4.2461 1.5729 1.8433 2.6069 1.3490 1.3598 1.3665 1.4005 1.3811 1.3895 1.4173 1.4240 3.0741 9.9048 9.7011 4.7691 4.9702 5.0152 5.5071 5.6451 5.5366 5.5652 5.5654 5.5767 5.6371 5.9420 5.9672 5.9842 6.0159 6.0352 6.0541 6.0179 6.0442 6.1737 6.2191 6.3238 6.4651 7.8087 0.1500 0.1196 0.0585 0.7806 5.9897 0.7270 0.7326 2.2845 14.2900 97.6088 16.6012 7.6204 19.5366 2.4904 0.8036 1.6560 1.9869 0.8760 1.4696 0.9839 3.0836 2.6386 0.6139 3.8027 3.1230 6.1027 1.5159 10.8227 59.6802 4.4292 43.2366 0.0644 7.8807 4.0210 10.7957 7.6974 0.5326 1.5151 3.9648 7.5413 34.5110 1.2745 4.9489 58.0515 3.0091 5.4537 6.5080 5.8271 5.0753 7.2700 6.3379 19.6120 4.1824 7.7678 3.3735 11.7687 14.5471 44.6617 1.4702 0.6076 11.6113 8.0198 4.1989 6.7274 1.6006 3.3863 7.2263 1.6964 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