Gaussian 09 GINC-KIMIK2019 CBGUSER 000227648 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1074.inp" -scrdir="/scratch/" chk=000227648.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 000227648 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 19 19 19 18 4 5 9 10 6 7 11 12 7 8 6 20 21 22 23 14 13 15 24 25 26 27 28 29 30 31 32 33 34 35 16 18 16 36 17 37 38 19 18 39 40 41 42 43 1.209 1.5285 1.5514 1.5448 1.5421 1.5454 1.5327 1.5406 1.5428 1.4192 1.398 1.5236 1.1086 1.1056 1.1076 1.1055 1.4011 1.4171 1.5125 1.0956 1.0945 1.0971 1.0939 1.0959 1.0969 1.0952 1.0944 1.0965 1.0956 1.0948 1.0957 1.395 1.4792 1.4053 1.0901 1.5375 1.1105 1.1102 1.4885 1.5284 1.104 1.104 1.1075 1.0982 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 4 5 5 9 6 6 6 7 7 11 2 2 7 2 2 2 6 6 20 3 3 3 5 5 22 3 3 4 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 8 8 16 7 7 16 8 8 8 17 17 37 13 13 14 15 15 15 18 18 39 1 1 13 16 16 16 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 5 9 10 9 10 10 7 11 12 11 12 12 7 8 8 6 20 21 20 21 21 5 22 23 22 23 23 4 14 14 13 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 18 18 16 36 36 17 37 38 37 38 38 14 19 19 18 39 40 39 40 40 13 17 17 41 42 43 42 43 43 111.916 110.3938 109.1134 106.2303 108.9363 110.213 110.6315 110.4822 107.6143 108.1858 110.3068 109.6232 122.4321 120.8041 116.7616 111.9425 109.8086 109.7275 109.4778 110.2 105.482 110.7369 109.8302 109.9966 110.0546 110.3008 105.8077 122.4958 116.8681 120.6361 122.0273 128.1908 109.7694 111.0165 111.2945 112.5829 107.8513 107.0468 106.7894 111.5271 110.8552 112.015 107.7248 107.3904 107.0992 111.6285 111.3555 111.2106 107.5487 107.2202 107.6631 111.3965 111.2277 111.9303 107.7853 107.2232 107.0398 120.9382 110.5153 128.5445 122.2773 119.3826 118.3379 106.2394 111.0424 110.2177 111.562 111.8285 106.0281 117.1477 122.3736 120.4767 105.9377 112.378 112.3649 110.2195 110.2537 105.7503 128.2181 124.254 107.5278 112.1913 111.7829 111.4774 106.8292 106.7249 107.5275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 2 2 8 8 2 2 7 7 2 2 2 20 20 20 21 21 21 3 3 4 4 4 4 15 15 4 4 4 13 13 13 8 8 18 18 8 8 16 16 7 7 36 36 8 8 8 37 37 37 38 38 38 13 13 13 14 14 14 15 15 39 39 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 7 8 7 8 7 8 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 22 23 5 22 23 5 22 23 4 14 4 14 4 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 14 3 14 13 15 13 15 3 22 23 3 22 23 3 22 23 16 36 16 36 16 18 16 18 17 37 38 17 37 38 14 19 14 19 1 17 1 17 13 19 13 19 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 1 13 1 13 1 13 -7.8435 172.7024 -125.9421 54.6037 112.7955 -66.6587 41.7509 -80.0654 164.4304 162.3031 40.4867 -75.0174 -78.991 159.1927 43.6886 52.9467 173.0928 -67.0476 -68.5842 51.5618 171.4215 173.5535 -66.3005 53.5592 178.6262 -61.341 58.2249 -58.9268 61.106 -179.3281 57.2539 177.2867 -63.1474 49.443 -72.3136 171.6215 -70.3341 167.9092 51.8444 170.0142 48.2575 -67.8073 -16.0259 163.9451 105.1212 -74.9078 -134.9793 44.9917 -179.2178 -58.9993 61.0804 59.5426 179.7611 -60.1592 -60.7851 59.4335 179.5131 -67.2442 53.0299 172.7178 53.5313 173.8054 -66.5067 172.5594 -67.1665 52.5215 -4.8716 175.1584 174.6033 -5.3666 -176.4935 4.93 4.0225 -174.554 -64.4484 57.1764 173.5511 57.5575 179.1823 -64.443 173.141 -65.2342 51.1405 -176.8765 2.5684 3.095 -177.46 -0.2698 -179.7975 178.5413 -0.9864 179.2278 -59.2932 57.8969 0.5102 121.9893 -120.8206 -2.1907 178.3317 177.2437 -2.2339 -179.0576 1.0584 1.4603 -178.4237 0.7893 -179.7226 -178.6612 0.8268 0.1347 -120.2817 120.5856 -121.0112 118.5723 -0.5604 120.4276 0.0111 -119.1216 2.1366 122.1192 -117.4993 -177.3241 -57.3415 63.04 179.4096 -0.7007 -58.7796 121.1101 57.5952 -122.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 12289 LenP2D= 40141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00127 0.00194 0.00227 0.00245 0.00286 0.00343 0.00634 0.00707 0.01061 0.01263 0.01591 0.01625 0.01782 0.01990 0.02023 0.02219 0.02580 0.03125 0.03325 0.03808 0.04181 0.04234 0.04773 0.05062 0.05146 0.05181 0.05223 0.05326 0.05350 0.05458 0.05461 0.05490 0.05589 0.05634 0.05709 0.05839 0.06167 0.06874 0.07141 0.07257 0.07771 0.08085 0.08223 0.08384 0.08417 0.08561 0.08629 0.10791 0.10941 0.12451 0.13746 0.15224 0.15436 0.15631 0.15871 0.15957 0.16000 0.16002 0.16005 0.16016 0.16022 0.16027 0.16052 0.16077 0.16115 0.16261 0.16278 0.16410 0.17478 0.21055 0.22907 0.23649 0.24624 0.24820 0.25057 0.25864 0.27034 0.27336 0.27624 0.28109 0.28266 0.28438 0.28495 0.28743 0.29293 0.29580 0.30216 0.30672 0.32328 0.32619 0.32749 0.32797 0.32890 0.33062 0.33082 0.33144 0.33237 0.33375 0.33399 0.33859 0.33941 0.33990 0.34087 0.34174 0.34175 0.34202 0.34242 0.34274 0.34296 0.34317 0.34351 0.34467 0.34550 0.35026 0.37613 0.38757 0.41785 0.44751 0.45420 0.46750 0.52790 0.84682 RFO step: Lambda=-2.30263598D-08. 1 2 0.00022857 0.00000004 0.00000009 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D130 2.38980 2.93499 2.94331 2.94567 2.94898 2.93062 2.92855 2.94856 2.94353 2.71712 2.69717 2.89368 2.09432 2.09336 2.09364 2.09314 2.69229 2.68764 2.90435 2.08918 2.09136 2.08066 2.09167 2.08679 2.08612 2.08770 2.09114 2.08733 2.08857 2.09118 2.08641 2.68681 2.80192 2.65687 2.07048 2.92903 2.08848 2.08540 2.86089 2.90544 2.09147 2.08553 2.08750 2.08575 2.08767 1.92797 1.97310 1.91199 1.84376 1.90113 1.90380 1.93489 1.91688 1.87366 1.90047 1.94306 1.89438 2.12343 2.12677 2.03254 1.97373 1.90167 1.88596 1.91515 1.92523 1.85824 1.95377 1.90717 1.89808 1.91685 1.92698 1.85839 2.15875 2.02781 2.09642 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0.00004 0.00020 -0.00001 0.00015 0.00005 0.00021 -0.00011 -0.00007 -0.00007 -0.00014 -0.00011 -0.00011 -0.00017 -0.00013 -0.00013 -0.00058 -0.00051 -0.00052 -0.00058 -0.00051 -0.00052 -0.00058 -0.00051 -0.00052 -0.00038 -0.00039 -0.00039 -0.00037 -0.00038 -0.00038 -0.00031 -0.00032 -0.00032 0.00009 0.00010 0.00013 0.00007 0.00009 0.00012 0.00016 0.00018 0.00021 -0.00013 -0.00009 -0.00014 -0.00009 -0.00014 -0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 0.00000 0.00000 0.00001 -0.00015 -0.00013 -0.00015 -0.00013 -0.00011 -0.00013 -0.00008 -0.00007 -0.00009 0.00009 0.00004 -0.00007 -0.00011 -0.00003 -0.00004 0.00012 0.00011 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00007 0.00004 -0.00003 -0.00005 0.00005 -0.00004 0.00006 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00007 -0.00015 -0.00018 -0.00002 -0.00012 0.00009 -0.00001 0.00004 0.00007 0.00010 0.00013 -0.00010 -0.00023 -0.00020 -0.00006 -0.00019 -0.00017 -0.00002 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0.00005 0.00001 -0.00006 -0.00002 -0.00005 0.00010 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00005 -0.00006 0.00010 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00010 0.00006 0.00002 -0.00005 -0.00014 0.00000 -0.00010 0.00023 -0.00017 0.00016 -0.00005 0.00028 0.00001 0.00004 0.00003 0.00001 0.00005 0.00004 -0.00003 0.00000 -0.00001 -0.00067 -0.00061 -0.00064 -0.00068 -0.00062 -0.00065 -0.00072 -0.00066 -0.00069 -0.00034 -0.00034 -0.00036 -0.00034 -0.00033 -0.00035 -0.00027 -0.00027 -0.00028 0.00000 0.00002 0.00005 -0.00002 0.00000 0.00003 0.00007 0.00010 0.00012 -0.00008 -0.00007 -0.00011 -0.00010 -0.00007 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00010 -0.00011 -0.00021 -0.00019 -0.00021 -0.00018 -0.00016 -0.00017 -0.00010 -0.00009 -0.00010 0.00015 0.00014 -0.00017 -0.00018 -0.00021 -0.00024 0.00011 0.00008 0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00011 0.00000 0.00012 0.00000 0.00003 0.00013 0.00006 0.00016 -0.00017 -0.00028 -0.00023 -0.00020 -0.00030 -0.00026 -0.00010 -0.00007 -0.00022 -0.00020 0.00009 -0.00005 0.00020 0.00006 0.00002 0.00000 0.00014 0.00011 0.00016 0.00008 0.00010 0.00025 0.00018 0.00020 0.00027 0.00020 0.00022 -0.00007 -0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00021 -0.00007 -0.00023 -0.00009 -0.00011 0.00003 2.38983 2.93494 2.94340 2.94569 2.94896 2.93062 2.92856 2.94861 2.94355 2.71713 2.69722 2.89368 2.09433 2.09335 2.09364 2.09315 2.69232 2.68765 2.90432 2.08918 2.09135 2.08070 2.09167 2.08679 2.08614 2.08770 2.09114 2.08734 2.08858 2.09118 2.08640 2.68685 2.80188 2.65686 2.07047 2.92914 2.08847 2.08541 2.86085 2.90544 2.09144 2.08553 2.08753 2.08575 2.08770 1.92795 1.97308 1.91201 1.84384 1.90117 1.90371 1.93491 1.91683 1.87361 1.90050 1.94315 1.89436 2.12348 2.12671 2.03254 1.97373 1.90168 1.88598 1.91512 1.92524 1.85825 1.95379 1.90713 1.89810 1.91685 1.92701 1.85837 2.15872 2.02789 2.09637 2.12435 2.25155 1.90715 1.94143 1.90038 1.97599 1.88119 1.89365 1.86755 1.92069 1.94624 1.95103 1.88836 1.88239 1.87260 1.93952 1.92025 1.94955 1.88698 1.87582 1.88963 1.93886 1.90772 1.96829 1.88757 1.88561 1.87301 2.13162 1.93465 2.21679 2.16021 2.06753 2.05538 1.84100 1.91852 1.96781 1.92039 1.95713 1.85979 2.01980 2.14069 2.12264 1.84318 1.95311 1.98790 1.88588 1.92751 1.86476 2.22474 2.18210 1.87613 1.94262 1.93542 1.94168 1.90279 1.83729 1.90100 -0.27294 2.90239 -2.33480 0.84053 1.82138 -1.28647 0.81209 -1.32253 2.94835 2.95149 0.81688 -1.19543 -1.28874 2.85983 0.84753 0.79433 2.86491 -1.34341 -1.31596 0.75462 2.82949 2.92598 -1.28662 0.78825 3.10630 -1.08122 1.01502 -1.06627 1.02940 3.12564 0.93822 3.03389 -1.15306 0.77271 -1.35461 2.90662 -1.32829 2.82757 0.80562 2.89851 0.77119 -1.25076 -0.24758 2.91584 1.86310 -1.25666 -2.33213 0.83130 3.12680 -1.06706 1.03208 1.00507 3.09439 -1.08965 -1.11294 0.97638 3.07552 -1.19447 0.88707 2.96892 0.92618 3.00772 -1.19362 3.01778 -1.18386 0.89798 0.00278 3.12173 3.11237 -0.05187 3.12866 -0.03270 0.01914 3.14096 -1.10834 1.01340 3.05753 1.01875 3.14049 -1.09857 3.06064 -1.10080 0.94332 -3.11987 0.00845 0.04272 -3.11214 0.02650 -3.09917 -3.09881 0.05870 2.99629 -1.21724 0.85496 -0.16312 1.90653 -2.30445 -0.03708 3.11643 3.08589 -0.04379 -3.09135 0.07208 0.06713 -3.05263 0.00277 3.13258 -3.12564 0.00417 0.19908 -1.84872 2.31711 -1.86933 2.36606 0.24870 2.34723 0.29943 -1.81792 0.99716 3.11867 -1.04593 -2.13182 -0.01031 2.10827 2.99323 -0.16953 -1.19735 1.92308 0.83651 -2.32625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001140 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.083690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 19 19 19 18 4 5 9 10 6 7 11 12 7 8 6 20 21 22 23 14 13 15 24 25 26 27 28 29 30 31 32 33 34 35 16 18 16 36 17 37 38 19 18 39 40 41 42 43 1.2646 1.5531 1.5575 1.5588 1.5605 1.5508 1.5497 1.5603 1.5576 1.4378 1.4273 1.5313 1.1083 1.1078 1.1079 1.1076 1.4247 1.4222 1.5369 1.1055 1.1067 1.101 1.1069 1.1043 1.1039 1.1048 1.1066 1.1046 1.1052 1.1066 1.1041 1.4218 1.4827 1.406 1.0957 1.55 1.1052 1.1035 1.5139 1.5375 1.1068 1.1036 1.1047 1.1037 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 4 5 5 9 6 6 6 7 7 11 2 2 7 2 2 2 6 6 20 3 3 3 5 5 22 3 3 4 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 8 8 16 7 7 16 8 8 8 17 17 37 13 13 14 15 15 15 18 18 39 1 1 13 16 16 16 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 5 9 10 9 10 10 7 11 12 11 12 12 7 8 8 6 20 21 20 21 21 5 22 23 22 23 23 4 14 14 13 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 18 18 16 36 36 17 37 38 37 38 38 14 19 19 18 39 40 39 40 40 13 17 17 41 42 43 42 43 43 110.4645 113.0505 109.5488 105.6395 108.9269 109.0798 110.8612 109.8289 107.353 108.8889 111.3292 108.54 121.6635 121.855 116.4557 113.0865 108.9579 108.0577 109.73 110.3077 106.4696 111.9428 109.2726 108.7521 109.8275 110.408 106.4777 123.6873 116.185 120.1159 121.7141 129.006 109.2722 111.2326 108.8821 113.2209 107.7837 108.4981 107.0021 110.0492 111.512 111.7835 108.1936 107.8525 107.2934 111.1264 110.023 111.7015 108.1151 107.4762 108.2679 111.0878 109.3032 112.7753 108.1499 108.0378 107.3162 122.1357 110.8462 127.011 123.7679 118.4601 117.7679 105.4828 109.9256 112.7415 110.0335 112.134 106.5575 115.7257 122.6532 121.6175 105.6083 111.9076 113.9015 108.0476 110.4381 106.8402 127.4692 125.0243 107.4937 111.2983 110.8884 111.2488 109.0244 105.2767 108.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 2 2 8 8 2 2 7 7 2 2 2 20 20 20 21 21 21 3 3 4 4 4 4 15 15 4 4 4 13 13 13 8 8 18 18 8 8 16 16 7 7 36 36 8 8 8 37 37 37 38 38 38 13 13 13 14 14 14 15 15 39 39 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 7 8 7 8 7 8 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 22 23 5 22 23 5 22 23 4 14 4 14 4 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 14 3 14 13 15 13 15 3 22 23 3 22 23 3 22 23 16 36 16 36 16 18 16 18 17 37 38 17 37 38 14 19 14 19 1 17 1 17 13 19 13 19 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 1 13 1 13 1 -15.6326 166.2813 -133.7645 48.1493 104.3605 -73.7256 46.5287 -75.7777 168.9266 169.1073 46.8008 -68.4949 -73.8376 163.856 48.5603 45.5498 164.1822 -76.9349 -75.3604 43.2721 162.1549 167.6878 -73.6797 45.2031 177.9974 -61.9298 58.1768 -61.0736 58.9992 179.1058 53.7713 173.8441 -66.0493 44.273 -77.6147 166.5343 -76.1047 162.0076 46.1566 166.0682 44.1806 -71.6704 -14.1808 167.0695 106.7541 -71.9956 -133.6171 47.6332 179.1524 -61.139 59.1333 57.5866 177.2952 -62.4324 -63.7605 55.9481 176.2205 -68.4263 50.8366 170.1181 53.0761 172.3391 -68.3795 172.9119 -67.8252 51.4563 0.151 178.854 178.3353 -2.9618 179.271 -1.8602 1.0905 179.9593 -63.5056 58.0633 175.1836 58.3685 179.9375 -62.9423 175.3608 -63.0702 54.05 -178.7619 0.4845 2.4407 -178.3128 1.5167 -177.5772 -177.5522 3.3539 171.6844 -69.727 48.999 -9.335 109.2537 -132.0203 -2.1188 178.5627 176.8207 -2.4977 -177.1263 4.1331 3.8346 -174.906 0.1576 179.4837 -179.0937 0.2324 11.3973 -105.9286 132.755 -107.1192 135.5549 14.2385 134.4707 17.1449 -104.1716 57.1373 178.6883 -59.9289 -122.1417 -0.5907 120.7922 171.5112 -9.7094 -68.59 110.1894 47.935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.093207 0.000000 6.690094 3.064404 0.000000 4.826069 1.528535 2.588598 0.000000 7.365189 1.551409 2.525245 2.552159 0.000000 7.527517 2.548466 1.545385 2.874151 1.523579 0.000000 5.178725 2.584088 1.532735 1.419239 2.884470 2.531149 0.000000 3.550186 2.545438 3.832949 1.397955 3.861848 4.248229 2.399011 0.000000 6.314697 1.544767 4.265683 2.523561 2.476459 3.834847 3.683074 3.044315 0.000000 6.454525 1.542130 4.006422 2.501652 2.517506 3.195023 3.566589 3.120524 2.531926 0.000000 7.328332 3.874537 1.540633 3.492233 3.100668 2.535345 2.489336 4.663353 4.661030 5.118409 0.000000 7.188313 4.363393 1.542838 3.740007 3.851107 2.492301 2.524083 4.789876 5.703518 4.974664 2.520003 0.000000 2.421232 3.861867 4.319240 2.462460 5.004998 5.118785 2.790659 1.417117 4.358869 4.445410 5.043104 4.992504 0.000000 4.475688 3.864875 2.500688 2.450291 4.275070 3.804566 1.401100 2.765403 4.797843 4.755765 3.123660 2.897468 2.389542 0.000000 3.614038 3.120213 5.193487 2.618518 4.648593 5.321217 3.853847 1.512521 3.133874 3.247967 6.021375 6.186962 2.397061 4.260827 0.000000 3.099711 4.402822 3.822977 2.875701 5.194626 4.967597 2.457821 2.446820 5.106977 5.150862 4.420889 4.224729 1.395001 1.405304 3.723374 0.000000 2.424411 4.596422 6.257447 3.808916 6.088037 6.623383 4.782380 2.439715 4.571523 4.709643 7.036518 7.087789 2.426022 4.761746 1.537481 3.792420 0.000000 1.209010 4.911190 5.784009 3.711235 6.230246 6.485879 4.253855 2.380206 5.142523 5.271512 6.491346 6.428680 1.479167 3.813323 2.447504 2.589500 1.528374 0.000000 3.034871 5.890062 5.005558 4.363587 6.630127 6.289586 3.814056 3.826484 6.536220 6.606752 5.435007 5.120889 2.526871 2.512403 4.914276 1.488453 4.586689 3.115643 0.000000 7.603909 2.191231 2.741551 2.970937 1.108588 2.162554 3.153056 4.226743 2.549268 3.457281 2.720855 4.198690 5.271249 4.430252 5.059969 5.372588 6.438469 6.508588 6.746253 0.000000 8.249293 2.187968 3.486848 3.487550 1.105610 2.169554 3.946211 4.702454 2.835018 2.626073 4.031201 4.656061 5.942809 5.345462 5.255630 6.233527 6.761958 7.080849 7.685674 1.762296 0.000000 7.516555 2.774178 2.185488 3.080107 2.169210 1.107617 2.879683 4.314187 4.237674 2.865401 3.487412 2.628758 5.189381 4.071790 5.278445 5.121443 6.555710 6.478475 6.432970 3.084843 2.544926 0.000000 8.585279 3.506514 2.186068 3.949364 2.170778 1.105534 3.486310 5.335198 4.634485 4.097793 2.715449 2.793058 6.172005 4.657662 6.401172 5.914810 7.719103 7.562859 7.165021 2.533018 2.457804 1.765263 0.000000 6.276390 2.191051 4.209970 2.726807 2.788455 4.067472 3.632904 3.238948 1.095635 3.490734 4.260195 5.722371 4.342444 4.610212 3.554736 4.937476 4.815520 5.179699 6.284243 2.429161 3.339096 4.692420 4.796404 0.000000 7.370388 2.193717 4.874855 3.481223 2.648570 4.148809 4.556419 4.097317 1.094539 2.841468 5.198332 6.309018 5.439657 5.765631 4.054349 6.169402 5.507805 6.192835 7.609829 2.683690 2.577040 4.547873 4.765320 1.770215 0.000000 5.795008 2.211655 5.045619 2.861885 3.462261 4.717494 4.195825 2.864135 1.097052 2.761027 5.541183 6.408883 4.153474 5.135156 2.441721 5.151587 3.809172 4.635753 6.522934 3.629220 3.785048 4.968245 5.600483 1.763139 1.759327 0.000000 7.444347 2.193836 4.720228 3.468926 2.763201 3.634489 4.500650 4.120636 2.770918 1.093936 5.715178 5.715612 5.486155 5.762679 4.061190 6.211869 5.542977 6.251365 7.678285 3.660834 2.416397 3.331831 4.333496 3.808463 2.641527 3.047128 0.000000 6.664411 2.186880 3.734343 2.763037 2.771765 2.896693 3.477269 3.479925 3.492444 1.095889 5.056290 4.398035 4.620020 4.612011 3.853109 5.126642 5.181703 5.542691 6.526164 3.839034 2.911738 2.222352 3.768318 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0.16031 1.17423 0.81421 0.72604 0.70350 0.92279 0.92237 0.87554 0.23900 0.24475 0.14774 1.17424 0.81420 0.72618 0.71027 0.92571 0.89290 0.90023 0.23125 0.18536 0.20002 1.17426 0.81367 0.74655 0.48376 0.90879 0.93121 0.80629 0.02520 0.01471 0.24514 1.17429 0.81382 0.74545 0.58518 0.92717 0.93936 0.78384 0.15464 0.24141 0.25111 1.17421 0.81411 0.71895 0.65015 0.86852 0.89931 0.92568 0.09661 0.16064 0.20561 1.17437 0.81373 0.75785 0.38752 0.93240 0.92521 0.73762 -0.09969 -0.17559 0.19005 1.17422 0.81412 0.72202 0.65650 0.88415 0.88448 0.92860 0.10982 0.13372 0.25632 1.17457 0.81364 0.79291 0.29901 0.90169 0.91473 0.68200 0.11590 0.11691 0.16312 1.17411 0.81427 0.71957 0.72911 0.94119 0.90172 0.92110 0.23799 0.20155 0.21546 0.51596 0.27268 0.51554 0.27608 0.51519 0.27436 0.51534 0.27761 0.51479 0.25748 0.51594 0.25970 0.52047 0.25932 0.51665 0.25910 0.51590 0.25506 0.51920 0.25935 0.51598 0.25438 0.51630 0.26054 0.51627 0.25561 0.51443 0.25751 0.51547 0.26365 0.51789 0.26753 0.52051 0.23956 0.51318 0.25855 0.51316 0.25658 0.50847 0.24198 0.50843 0.24268 0.50130 0.20665 0.51105 0.26164 0.51052 0.25996 3.9771 1.3495 0.0494 4.2002 -129.4195 -107.4781 -115.2955 -5.7962 -0.3749 -0.7844 -12.0218 9.9196 2.1022 -5.7962 -0.3749 -0.7844 71.7153 -12.7888 4.8040 -21.0125 21.0308 5.0711 -16.5456 0.6970 3.1985 1.8060 -4353.8524 -2276.4954 -508.2801 -83.4080 -72.4924 35.3777 10.7317 -51.5390 16.5876 -993.4191 -725.9363 -472.4236 0.3044 -16.2954 3.5702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217165 0.000000 6.759780 3.112860 0.000000 4.906288 1.553129 2.634549 0.000000 7.445955 1.557533 2.554331 2.555317 0.000000 7.651925 2.577037 1.550818 2.928579 1.531271 0.000000 5.238871 2.612293 1.549720 1.437837 2.885134 2.553106 0.000000 3.611951 2.605611 3.897909 1.427280 3.894125 4.344019 2.435783 0.000000 6.496704 1.558783 4.400456 2.595737 2.482888 3.877799 3.807802 3.116736 0.000000 6.651123 1.560532 3.973698 2.543514 2.537309 3.178580 3.544332 3.260970 2.540743 0.000000 7.366659 4.008860 1.560312 3.572814 3.194558 2.545826 2.530181 4.732877 4.928850 5.181761 0.000000 7.288555 4.388092 1.557648 3.797602 3.875909 2.504450 2.565913 4.882773 5.811904 4.872797 2.531093 0.000000 2.465577 3.919659 4.361362 2.488791 5.028766 5.194002 2.816652 1.422238 4.479286 4.544560 5.075049 5.071593 0.000000 4.489412 3.915701 2.525856 2.480484 4.297894 3.847407 1.424699 2.789668 4.961755 4.753976 3.138231 2.962173 2.394493 0.000000 3.680116 3.216998 5.298230 2.675924 4.718550 5.475429 3.920530 1.536918 3.130222 3.546984 6.109730 6.331367 2.414082 4.306091 0.000000 3.111515 4.482145 3.860335 2.929017 5.235102 5.037050 2.496637 2.489083 5.289968 5.215717 4.436205 4.296325 1.421801 1.405955 3.775987 0.000000 2.488973 4.684224 6.331089 3.854456 6.154681 6.741178 4.827531 2.456907 4.662937 4.908550 7.123566 7.175240 2.435747 4.780232 1.549977 3.821006 0.000000 1.264626 4.986405 5.833511 3.747926 6.271147 6.579055 4.285509 2.392082 5.261333 5.423268 6.527879 6.510291 1.482714 3.814985 2.459409 2.599616 1.537493 0.000000 3.013580 5.995919 5.064276 4.442803 6.697566 6.379385 3.881679 3.887852 6.759544 6.686156 5.460277 5.212999 2.576086 2.549580 4.974912 1.513916 4.618571 3.132956 0.000000 7.593350 2.185343 2.785372 2.919086 1.108265 2.172293 3.131142 4.171833 2.581302 3.482053 2.851271 4.259368 5.218486 4.424930 5.004222 5.359332 6.417752 6.461486 6.766374 0.000000 8.347737 2.173172 3.514802 3.493894 1.107759 2.179299 3.950280 4.743891 2.755178 2.650367 4.121306 4.674444 5.976465 5.372496 5.343467 6.281723 6.842387 7.135477 7.759671 1.775246 0.000000 7.741245 2.810447 2.183277 3.191601 2.173275 1.107908 2.938359 4.497906 4.260357 2.833165 3.485679 2.596837 5.350564 4.157465 5.550531 5.257876 6.763021 6.667545 6.584347 3.090776 2.536900 0.000000 8.683720 3.533690 2.176312 3.988137 2.180490 1.107643 3.492404 5.411603 4.659542 4.106105 2.656439 2.820218 6.224968 4.680032 6.537009 5.958463 7.823761 7.634649 7.227264 2.536209 2.487919 1.774960 0.000000 6.315736 2.213650 4.440234 2.762714 2.861841 4.197765 3.798700 3.181210 1.105547 3.507700 4.646704 5.946000 4.365374 4.802402 3.311994 5.089912 4.722402 5.153426 6.484161 2.531397 3.334715 4.797173 4.913213 0.000000 7.599408 2.184296 4.891774 3.520577 2.553380 4.065895 4.599197 4.195128 1.106699 2.879963 5.338286 6.294729 5.566628 5.858641 4.164238 6.316184 5.699152 6.360895 7.798710 2.620301 2.382523 4.449796 4.650373 1.787287 0.000000 6.167584 2.235053 5.227386 3.029473 3.461817 4.765962 4.410018 3.085718 1.101036 2.713123 5.873907 6.554090 4.444626 5.421092 2.567219 5.493587 4.053440 4.935868 6.914459 3.671685 3.660303 4.983071 5.623464 1.790786 1.774731 0.000000 7.650390 2.201078 4.698310 3.509297 2.783681 3.611642 4.491105 4.249110 2.727818 1.106866 5.794871 5.619773 5.587553 5.775433 4.333483 6.287245 5.744681 6.406950 7.770506 3.701690 2.434816 3.271851 4.337944 3.797245 2.633924 2.890815 0.000000 6.883858 2.217777 3.647078 2.821087 2.787682 2.859264 3.427621 3.658072 3.515790 1.104284 5.042595 4.225928 4.739347 4.579205 4.218452 5.179086 5.422373 5.725540 6.584469 3.849972 2.953204 2.175255 3.764063 4.385775 3.838713 3.782605 1.791051 0.000000 6.062733 2.220926 4.715410 2.794685 3.517009 4.155986 3.968694 3.000233 2.853777 1.103926 5.945899 5.552269 4.237829 4.966808 2.908256 5.133921 4.140694 4.851488 6.540198 4.355474 3.696142 3.779177 5.143511 3.798251 3.372255 2.594840 1.786895 1.778442 0.000000 7.021794 4.730556 2.213067 3.969412 4.159133 3.517057 2.764884 4.892988 5.606883 5.925215 1.104763 2.813938 4.926365 2.835770 6.333460 4.051903 7.148155 6.340720 4.828018 3.788295 5.149265 4.348080 3.703818 5.205507 6.148779 6.469989 6.648639 5.773881 6.566006 0.000000 8.442952 4.744813 2.200337 4.526405 3.647595 2.796877 3.497778 5.764879 5.678921 5.799866 1.106585 2.732973 6.144511 4.115086 7.122473 5.461317 8.183792 7.608375 6.416799 3.319773 4.376938 3.701268 2.451611 5.457275 5.920739 6.682477 6.287544 5.564814 6.669074 1.790324 0.000000 7.373228 3.709638 2.220187 3.472598 2.893423 2.805236 2.813090 4.594642 4.309533 5.078912 1.104570 3.511456 5.095435 3.570261 5.816190 4.689748 6.923076 6.473243 5.803871 2.207204 3.790494 3.868587 2.950538 3.868121 4.661993 5.301074 5.598192 5.171890 5.834842 1.781434 1.791896 0.000000 7.069580 4.389700 2.210567 3.795704 4.141536 2.824526 2.775599 4.753452 5.911491 4.535910 3.505571 1.105223 4.941853 3.143517 6.121051 4.288046 6.891635 6.291007 5.208138 4.752648 4.858408 2.476777 3.327250 6.208728 6.430207 6.517660 5.328794 3.725193 5.104969 3.793667 3.787067 4.385399 0.000000 8.388930 4.969322 2.188707 4.651525 4.151614 2.649946 3.514096 5.848280 6.366654 5.392831 2.822641 1.106603 6.139928 4.030339 7.253602 5.387865 8.188867 7.587121 6.280792 4.513850 4.770785 2.733945 2.521976 6.532251 6.686183 7.190182 5.977154 4.696413 6.197373 3.260640 2.572731 3.810130 1.791105 0.000000 7.125222 5.161943 2.230866 4.310870 4.753789 3.491014 2.921182 5.205375 6.512467 5.758775 2.739392 1.104079 5.101497 2.787656 6.719799 4.066126 7.385374 6.508841 4.699623 4.982834 5.638139 3.680110 3.771120 6.509627 7.089762 7.227135 6.581853 5.159267 6.337712 2.573019 2.979816 3.794557 1.787791 1.780694 0.000000 5.225615 4.782244 2.665190 3.462569 4.890526 4.165945 2.172089 3.885250 5.886371 5.610722 3.015455 2.655082 3.388614 1.095651 5.400201 2.147676 5.810688 4.727372 2.728871 4.957519 5.956613 4.503479 4.809006 5.685951 6.711034 6.433103 6.596835 5.303744 5.918417 2.448578 3.831609 3.691650 3.015340 3.654505 2.096318 0.000000 4.243465 3.354172 5.635005 3.068849 4.757232 5.744125 4.348358 2.177445 2.761596 3.955048 6.221685 6.847924 3.079041 4.822370 1.105174 4.366968 2.190315 3.108399 5.555143 4.840384 5.327412 5.983703 6.733297 2.712316 3.750836 2.137033 4.566907 4.794849 3.464019 6.473431 7.228615 5.738135 6.783236 7.715974 7.244695 5.897474 0.000000 4.508555 3.115259 5.564940 2.995831 4.672426 5.471223 4.336021 2.211615 3.065781 2.974776 6.545840 6.541595 3.253723 4.924520 1.103547 4.550638 2.215665 3.319679 5.798839 5.145714 5.108238 5.375555 6.529466 3.587243 3.945139 2.324096 3.644485 3.701368 2.115949 6.910800 7.480892 6.284644 6.206984 7.391878 7.070594 6.008780 1.770410 0.000000 2.859431 5.171070 6.852638 4.428663 6.680801 7.181049 5.387446 3.116896 5.281689 5.067032 7.812978 7.544916 3.089488 5.343391 2.215276 4.390341 1.106757 2.154797 5.100245 7.092494 7.293140 7.035647 8.284639 5.524913 6.258957 4.589216 5.880531 5.479303 4.151866 7.873054 8.839001 7.705600 7.106009 8.551886 7.791851 6.345882 3.022829 2.398242 0.000000 2.778911 5.424552 7.196100 4.694621 6.881859 7.600778 5.696842 3.322112 5.120737 5.743617 7.847397 8.130057 3.268754 5.623493 2.237526 4.605308 1.103613 2.183318 5.258552 7.028070 7.537716 7.703362 8.658425 5.048615 6.115115 4.419977 6.484358 6.367229 4.972194 7.838524 8.924713 7.535851 7.915760 9.138141 8.309665 6.635581 2.389411 2.896571 1.774987 0.000000 2.716250 6.490201 5.759691 4.961505 7.323607 6.983757 4.537359 4.246931 7.291618 6.958490 6.351760 5.767208 2.889617 3.292132 5.154122 2.174189 4.553021 3.078133 1.104660 7.519101 8.339754 7.032365 7.883400 7.135007 8.349325 7.320002 8.060892 6.800879 6.676099 5.787979 7.289178 6.738688 5.563344 6.846320 5.295693 3.516037 5.874359 5.882247 4.812967 5.222505 0.000000 4.104051 6.463716 4.975465 4.937615 6.940864 6.414494 4.074095 4.657429 7.348184 7.193692 5.235529 4.887006 3.481093 2.649751 5.892175 2.168347 5.670561 4.213702 1.103733 6.977196 8.021077 6.649807 7.143617 7.053436 8.331487 7.633581 8.267330 6.974840 7.182393 4.467888 6.079492 5.732248 4.983959 5.885498 4.176576 2.362995 6.453246 6.677444 6.140273 6.337192 1.798161 0.000000 2.785894 6.476516 5.761450 4.949742 7.220304 7.068565 4.535177 4.245586 7.019573 7.294192 5.953264 6.086704 2.906553 3.284126 5.146676 2.173636 4.645954 3.142194 1.104747 7.155861 8.290289 7.380654 7.906201 6.603162 8.078444 7.126500 8.349801 7.329930 7.105312 5.259544 6.945168 6.141285 6.182759 7.136258 5.564191 3.505147 5.563121 6.092240 5.255365 5.069035 1.756083 1.797051 0.000000 0.5621512 0.3190943 0.2252560 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= 233 233 233 233 234 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 12247 LenP2D= 39856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -774.041853624302 -774.151115396707 -0.109261772405 -774.403975066296 -0.252859669589 -773.595258621112 0.808716445184 -774.392883993727 -0.797625372615 -774.490409763443 -0.097525769716 -774.490586754997 -0.000176991555 -774.490719665774 -0.000132910777 -774.490723887722 -0.000004221948 -774.490648341377 0.000075546344 -774.490648766583 -0.000000425205 -774.490648730614 0.000000035968 -774.490649138893 -0.000000408279 -774.490649159024 -0.000000020131 -774.490649160662 -0.000000001638 -774.490649160745 -0.000000000084 -774.490649160768 -0.000000000022 -774.490649160790 -0.000000000023 -774.490649161 18 7.713370875462e+02 -4.828652827606e+03 1.768276676061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56472480e+00 5.30952528e-01 1.94302511e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071294547 -0.042174784 -0.000072289 0.006474410 0.005809200 0.003325115 0.003800953 0.000080268 -0.004332915 0.008107892 0.000221818 0.000396011 0.002726200 0.000951239 0.002003838 0.002452356 0.000179008 -0.001098075 0.010704600 -0.000488758 -0.000941550 -0.013299707 -0.000199902 0.000024082 -0.004241970 0.003628121 0.001164467 -0.000552187 0.001041773 -0.004611675 0.001665996 0.000125049 0.004276028 -0.001730959 -0.003703174 0.000120907 0.004076883 0.012291316 -0.001063066 -0.008728736 -0.002248511 0.000088345 -0.001082889 0.014180560 0.000424114 0.005836177 -0.011086981 0.001646152 -0.000003626 0.009360254 -0.001193729 0.056578144 0.037286549 -0.000276994 -0.020297481 -0.008311996 -0.000354862 -0.001008614 0.000160186 -0.000675220 -0.001468729 0.002609079 -0.001044289 -0.001105451 -0.000400624 -0.000573644 0.000782361 -0.002196265 0.001308118 0.000427373 -0.003932959 0.005486979 0.007034451 0.004128939 -0.000439291 0.002671215 0.003124201 0.000739888 0.005331708 0.006110377 0.001633950 0.001872384 -0.003403410 -0.004610309 0.000136749 0.001811350 -0.001459428 -0.004157466 -0.004732629 0.001008378 0.007995997 -0.002099535 -0.001108197 -0.000891924 0.002844051 0.004103127 -0.002227207 0.002509890 -0.005672270 0.007709808 0.000078088 0.000720842 -0.001166538 -0.005304836 0.001180876 -0.000071064 -0.003249962 -0.000007303 -0.006065113 -0.003061450 -0.005589990 -0.004778169 -0.000651909 0.003955570 -0.001086294 -0.001821621 -0.001107892 -0.001104962 -0.001532374 0.001229734 0.004719925 0.000034431 0.000319826 0.002971365 -0.004327541 -0.002928844 0.002286686 -0.003636525 0.004005487 0.071294547 0.010413234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.506659634895 -774.506668969543 -0.000009334648 -774.506668900290 0.000000069253 -774.506668985702 -0.000000085412 -774.506668988408 -0.000000002705 -774.506668989140 -0.000000000733 -774.506668989248 -0.000000000108 -774.506668989287 -0.000000000040 -774.506668989 8 7.703749960731e+02 -4.788700658741e+03 1.748893282687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738932 -9.973607 -9.922564 -9.920998 -9.918926 -9.917842 -9.917667 -9.914503 -9.907216 -9.902474 -9.899623 -9.897166 -9.892138 -9.891621 -9.886749 -9.886086 -9.885826 -9.885572 -9.880755 -0.932069 -0.800730 -0.766262 -0.742476 -0.724863 -0.690131 -0.656128 -0.646034 -0.624574 -0.621274 -0.618183 -0.599836 -0.569868 -0.552805 -0.528778 -0.509218 -0.482609 -0.450642 -0.440185 -0.424274 -0.422076 -0.413230 -0.396684 -0.388718 -0.386193 -0.382780 -0.372682 -0.367800 -0.362946 -0.353609 -0.352080 -0.345203 -0.342896 -0.339078 -0.333882 -0.327666 -0.324940 -0.322226 -0.319306 -0.315611 -0.314314 -0.301940 -0.296951 -0.289595 -0.277966 -0.276398 -0.264735 -0.261455 -0.215785 -0.209681 -0.186075 -0.079660 -0.035127 0.004885 0.067031 0.076339 0.086231 0.089816 0.100340 0.103338 0.104911 0.107845 0.112360 0.114862 0.118805 0.124823 0.129171 0.131484 0.138144 0.142391 0.148984 0.154923 0.155906 0.161431 0.168714 0.171945 0.174265 0.176331 0.176402 0.185543 0.186828 0.193075 0.196290 0.204801 0.209046 0.212671 0.219478 0.222234 0.228716 0.236167 0.244584 0.252545 0.256052 0.264506 0.268729 0.272386 0.276112 0.284628 0.288070 0.290660 0.297039 0.301126 0.310627 0.317432 0.328347 0.331119 0.333208 0.343387 0.347377 0.351190 0.356962 0.360491 0.369501 0.378224 0.381987 0.390493 0.396524 0.403288 0.406866 0.410293 0.414342 0.420272 0.434765 0.437562 0.451005 0.459007 0.462572 0.476310 0.483126 0.486561 0.495944 0.500066 0.508317 0.530719 0.536339 0.543944 0.557238 0.565213 0.582479 0.587196 0.591787 0.615898 0.630956 0.638205 0.654149 0.674575 0.677001 0.706743 0.729905 0.744257 0.758154 0.793937 0.808038 0.829192 0.858178 0.878466 0.890568 0.906703 0.921094 0.926387 0.937603 0.958027 0.962969 0.974877 0.988090 0.995626 1.028016 1.049155 1.066200 1.075757 1.084227 1.089108 1.092998 1.105905 1.115199 1.120874 1.124073 1.150163 1.151142 1.165532 1.169025 1.177998 1.185291 1.195056 1.215521 1.228720 1.247219 1.261154 1.282597 1.292579 1.306668 1.323949 1.327658 1.346911 1.366623 1.444998 1.456751 1.479851 1.494446 1.735241 22.333110 22.540672 22.562779 22.598027 22.606575 22.624838 22.630412 22.632816 22.648597 22.658267 22.664130 22.691766 22.701703 22.724833 22.739224 22.751348 22.790616 22.870235 41.576472 29.117005 15.955124 15.959709 15.959365 15.952934 15.954204 15.954197 15.953848 15.956314 15.950807 15.955359 15.952341 15.956550 15.956272 15.956070 15.956171 15.956191 15.955904 15.955480 2.631448 1.438386 1.390956 1.394420 1.404075 1.535689 1.429540 1.511216 1.499302 1.323152 1.343772 1.544501 1.416822 1.388264 1.430103 1.346947 1.531409 1.386508 1.188242 0.964938 1.047149 1.225954 1.177512 1.076419 1.136864 1.329254 1.156332 1.095704 1.004053 1.139291 1.103401 1.046096 1.377241 1.324699 1.335178 1.502167 1.162527 1.428201 1.272019 1.189982 1.117433 1.275226 1.341341 1.384292 1.291799 1.335599 1.446090 1.471801 1.398188 1.266886 2.315263 1.767990 1.447408 1.754862 1.089396 1.095155 1.216464 1.323979 1.179971 1.141352 1.174379 1.073524 1.156715 1.148387 1.169234 1.098832 1.210973 1.129605 1.160314 1.092626 1.249214 1.066318 1.247152 1.169812 1.098119 1.104440 1.299061 1.240163 1.118935 1.104427 1.140358 1.226872 1.197695 1.304198 1.140922 1.344639 1.592146 1.444919 1.643394 1.368805 1.381703 1.413231 1.365131 1.556738 1.624650 1.577340 1.208800 1.850925 1.466151 1.337980 1.474121 1.758513 1.289396 1.607659 2.026988 1.525090 1.545759 1.578047 1.669087 1.589049 1.699934 2.233982 1.991924 1.648550 1.699548 2.145465 2.256571 1.865974 2.426757 2.089024 1.952431 2.388178 2.029827 2.232789 2.239855 2.259803 1.945890 2.020086 2.083598 2.378227 2.397298 2.071200 1.868083 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85916 0.97469 0.86608 1.13912 1.25655 0.97348 0.28143 0.37526 0.36037 1.17437 0.81388 0.71891 0.56045 0.86024 0.85242 0.85295 0.03667 -0.04469 -0.05261 1.17437 0.81388 0.72088 0.55324 0.84948 0.86662 0.85357 0.05396 -0.01515 -0.04308 1.17438 0.81364 0.74214 0.54201 0.90345 0.89840 0.77909 -0.08556 -0.15659 0.22092 1.17429 0.81411 0.72007 0.66158 0.86682 0.88922 0.90393 0.12595 0.16478 0.18157 1.17428 0.81411 0.71928 0.66174 0.89409 0.86522 0.90529 0.20420 0.08059 0.17973 1.17444 0.81368 0.75162 0.50441 0.90759 0.91540 0.73669 -0.09807 -0.33098 0.22758 1.17441 0.81360 0.75067 0.48165 0.92915 0.89769 0.74205 -0.04640 -0.04156 0.22007 1.17426 0.81422 0.72324 0.74008 0.92433 0.88898 0.89077 0.21302 0.20843 0.20801 1.17427 0.81421 0.72401 0.71818 0.91980 0.90806 0.87173 0.23777 0.23835 0.15626 1.17427 0.81422 0.72499 0.71188 0.91519 0.91253 0.87059 0.22879 0.24445 0.15204 1.17427 0.81422 0.72521 0.71753 0.91768 0.89063 0.89071 0.22179 0.19277 0.19534 1.17430 0.81372 0.74539 0.50289 0.90290 0.92372 0.80143 -0.01027 -0.08246 0.24602 1.17433 0.81386 0.74665 0.58113 0.92084 0.93266 0.77823 0.21461 0.26321 0.26042 1.17424 0.81415 0.71977 0.65861 0.85821 0.89507 0.92832 0.09684 0.16937 0.21503 1.17441 0.81376 0.75608 0.42608 0.92679 0.91322 0.73196 -0.06105 -0.22703 0.18116 1.17424 0.81414 0.72204 0.66100 0.88368 0.87523 0.92621 0.11374 0.12448 0.24943 1.17465 0.81368 0.79016 0.34622 0.88813 0.90175 0.66767 0.10877 0.11428 0.18563 1.17417 0.81429 0.72397 0.71813 0.92104 0.88333 0.93360 0.19353 0.19451 0.24813 0.51527 0.27170 0.51461 0.28230 0.51531 0.27398 0.51432 0.28264 0.51096 0.26449 0.51132 0.27076 0.51700 0.24419 0.51156 0.27062 0.51283 0.25827 0.51406 0.26909 0.51230 0.25939 0.51153 0.27339 0.51264 0.26041 0.51065 0.26423 0.51094 0.27418 0.51389 0.27286 0.51867 0.24534 0.51268 0.23835 0.51478 0.25706 0.50692 0.24357 0.50846 0.24362 0.50502 0.24592 0.51339 0.27143 0.50537 0.24689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218645 0.227395 0.172229 0.168129 -0.502312 -0.498514 0.397655 0.078675 -0.785351 -0.762641 -0.748947 -0.740157 -0.017632 -0.685943 -0.529606 0.364627 -0.544187 0.009055 -0.804701 0.213032 0.203091 0.210710 0.203042 0.224552 0.217919 0.238814 0.217821 0.228898 0.216845 0.228310 0.215077 0.226952 0.225117 0.214883 0.213243 0.235997 0.248970 0.228160 0.249510 0.247923 0.249067 0.215188 0.247748 0.00000 1.67320667e+00 6.12379044e-01 -1.15196975e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2529 1.5565 -0.0293 4.5288 -130.5011 -107.1786 -115.7292 -6.4317 0.1139 -0.2580 -12.6981 10.6244 2.0737 -6.4317 0.1139 -0.2580 84.2082 -11.8299 0.9406 -19.4193 23.8123 0.5271 -16.6386 2.2431 1.1793 0.6837 -4537.3095 -2339.8797 -504.2397 -111.4009 -17.2775 21.4589 -5.8489 -12.8740 6.4063 -1023.4016 -741.9408 -491.8645 -0.0453 -3.9491 1.3202 0 -774.506669 6.67E-9 1.473E-5 -9.4407489,7.8989742,1.5417747,-4.7817949,0.0846664,-0.1918025 C01 [X(C18H24O1)] 1.6732067 0.612379 -0.0115197 @ -0.000024060 0.000004901 0.000015190 -0.000011686 -0.000004465 -0.000024176 -0.000023045 0.000004075 -0.000018393 0.000035037 0.000012198 0.000031207 0.000030674 -0.000019102 -0.000005072 0.000004305 -0.000016303 0.000006959 0.000006816 -0.000010974 -0.000006367 -0.000019434 0.000014820 0.000001291 0.000023344 -0.000004260 0.000006117 0.000002431 0.000003364 0.000013749 0.000004526 -0.000015404 0.000003259 0.000006232 -0.000007409 -0.000006402 -0.000036346 0.000023451 0.000012121 -0.000026937 0.000008831 0.000003982 0.000048343 0.000008571 0.000002185 0.000000008 -0.000024243 0.000002530 -0.000035507 -0.000001236 -0.000012452 0.000035285 0.000025931 -0.000012745 0.000036277 0.000030238 -0.000006160 0.000008613 -0.000014410 -0.000001446 0.000006147 -0.000015520 -0.000001354 -0.000002488 -0.000010802 -0.000003708 0.000000422 -0.000014872 -0.000009609 0.000008364 -0.000002066 0.000002673 0.000013355 -0.000009644 0.000001988 0.000005633 0.000006138 -0.000007232 0.000009221 -0.000003995 0.000004627 -0.000000393 -0.000003971 0.000001874 -0.000003318 0.000003401 -0.000005321 -0.000009320 -0.000008144 -0.000005033 -0.000004654 -0.000013397 -0.000008131 -0.000000887 -0.000008675 -0.000003763 -0.000012685 -0.000005612 -0.000007595 -0.000010819 -0.000013959 -0.000010470 -0.000009982 -0.000003516 -0.000007449 -0.000019102 0.000002726 -0.000005507 0.000007243 0.000002749 0.000006535 0.000008376 0.000015265 0.000006169 0.000013550 0.000020744 0.000017711 0.000012849 0.000019588 0.000014488 -0.000027498 0.000008251 0.000008703 -0.000021391 0.000005825 0.000000915 -0.000027498 0.000010913 0.000004112 232.1919999999999 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227648 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2341.inp" -scrdir="/scratch/" chk=000227648-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 000227648 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000019 0.005614 0.001089 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.534137e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.9257081455 238 552 238 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217165 0.000000 6.759781 3.112859 0.000000 4.906289 1.553128 2.634549 0.000000 7.445956 1.557532 2.554331 2.555317 0.000000 7.651926 2.577036 1.550817 2.928580 1.531272 0.000000 5.238871 2.612292 1.549720 1.437837 2.885134 2.553106 0.000000 3.611952 2.605611 3.897909 1.427280 3.894125 4.344019 2.435783 0.000000 6.496705 1.558784 4.400455 2.595737 2.482888 3.877799 3.807802 3.116736 0.000000 6.651123 1.560533 3.973697 2.543514 2.537309 3.178580 3.544331 3.260970 2.540744 0.000000 7.366659 4.008859 1.560313 3.572814 3.194559 2.545827 2.530182 4.732877 4.928850 5.181761 0.000000 7.288556 4.388092 1.557649 3.797603 3.875909 2.504450 2.565913 4.882774 5.811905 4.872796 2.531093 0.000000 2.465577 3.919658 4.361362 2.488790 5.028766 5.194002 2.816651 1.422238 4.479286 4.544560 5.075049 5.071593 0.000000 4.489413 3.915700 2.525855 2.480484 4.297893 3.847406 1.424698 2.789668 4.961755 4.753976 3.138231 2.962173 2.394493 0.000000 3.680117 3.216997 5.298229 2.675924 4.718550 5.475429 3.920529 1.536918 3.130222 3.546984 6.109730 6.331367 2.414082 4.306091 0.000000 3.111516 4.482144 3.860334 2.929017 5.235102 5.037049 2.496637 2.489084 5.289968 5.215716 4.436205 4.296325 1.421801 1.405955 3.775987 0.000000 2.488973 4.684224 6.331089 3.854456 6.154681 6.741178 4.827531 2.456907 4.662937 4.908551 7.123565 7.175240 2.435747 4.780231 1.549978 3.821006 0.000000 1.264626 4.986405 5.833511 3.747926 6.271147 6.579055 4.285509 2.392082 5.261334 5.423268 6.527879 6.510292 1.482714 3.814985 2.459409 2.599617 1.537493 0.000000 3.013580 5.995918 5.064276 4.442803 6.697566 6.379386 3.881680 3.887852 6.759544 6.686156 5.460277 5.213000 2.576086 2.549581 4.974912 1.513916 4.618570 3.132956 0.000000 7.593351 2.185343 2.785372 2.919086 1.108265 2.172293 3.131143 4.171833 2.581301 3.482053 2.851271 4.259368 5.218486 4.424929 5.004222 5.359333 6.417752 6.461486 6.766375 0.000000 8.347737 2.173172 3.514801 3.493894 1.107758 2.179299 3.950279 4.743890 2.755178 2.650367 4.121306 4.674444 5.976465 5.372495 5.343467 6.281723 6.842387 7.135478 7.759671 1.775245 0.000000 7.741245 2.810447 2.183276 3.191600 2.173276 1.107908 2.938359 4.497906 4.260357 2.833164 3.485679 2.596836 5.350563 4.157464 5.550530 5.257875 6.763021 6.667545 6.584347 3.090776 2.536900 0.000000 8.683720 3.533690 2.176312 3.988137 2.180490 1.107642 3.492404 5.411602 4.659541 4.106104 2.656439 2.820218 6.224967 4.680031 6.537008 5.958463 7.823761 7.634649 7.227264 2.536208 2.487918 1.774960 0.000000 6.315737 2.213651 4.440235 2.762715 2.861841 4.197766 3.798700 3.181210 1.105547 3.507700 4.646705 5.946001 4.365374 4.802402 3.311994 5.089912 4.722402 5.153426 6.484161 2.531397 3.334715 4.797173 4.913213 0.000000 7.599409 2.184296 4.891773 3.520577 2.553379 4.065895 4.599197 4.195127 1.106699 2.879963 5.338286 6.294729 5.566628 5.858640 4.164238 6.316184 5.699152 6.360895 7.798710 2.620301 2.382523 4.449796 4.650372 1.787287 0.000000 6.167584 2.235054 5.227386 3.029473 3.461817 4.765962 4.410018 3.085718 1.101037 2.713124 5.873908 6.554090 4.444626 5.421092 2.567219 5.493587 4.053440 4.935868 6.914459 3.671686 3.660304 4.983071 5.623464 1.790786 1.774731 0.000000 7.650391 2.201079 4.698310 3.509297 2.783681 3.611642 4.491105 4.249110 2.727818 1.106866 5.794871 5.619773 5.587553 5.775433 4.333483 6.287246 5.744681 6.406951 7.770506 3.701689 2.434816 3.271850 4.337943 3.797245 2.633924 2.890816 0.000000 6.883858 2.217777 3.647077 2.821087 2.787682 2.859264 3.427621 3.658072 3.515789 1.104283 5.042595 4.225928 4.739346 4.579204 4.218452 5.179086 5.422373 5.725540 6.584469 3.849972 2.953204 2.175255 3.764063 4.385775 3.838713 3.782605 1.791051 0.000000 6.062733 2.220927 4.715410 2.794685 3.517009 4.155986 3.968693 3.000232 2.853778 1.103927 5.945900 5.552269 4.237828 4.966808 2.908256 5.133920 4.140694 4.851488 6.540198 4.355474 3.696143 3.779177 5.143510 3.798251 3.372256 2.594840 1.786896 1.778442 0.000000 7.021795 4.730556 2.213067 3.969412 4.159133 3.517057 2.764885 4.892988 5.606884 5.925214 1.104762 2.813937 4.926365 2.835769 6.333460 4.051902 7.148155 6.340719 4.828019 3.788295 5.149265 4.348080 3.703818 5.205507 6.148779 6.469990 6.648639 5.773881 6.566006 0.000000 8.442953 4.744813 2.200338 4.526406 3.647595 2.796877 3.497779 5.764879 5.678921 5.799866 1.106586 2.732974 6.144511 4.115086 7.122474 5.461317 8.183793 7.608375 6.416800 3.319773 4.376937 3.701268 2.451612 5.457276 5.920738 6.682478 6.287544 5.564814 6.669074 1.790324 0.000000 7.373228 3.709637 2.220188 3.472598 2.893423 2.805236 2.813089 4.594641 4.309533 5.078912 1.104570 3.511456 5.095435 3.570260 5.816189 4.689748 6.923075 6.473243 5.803871 2.207205 3.790494 3.868587 2.950538 3.868122 4.661993 5.301074 5.598192 5.171889 5.834842 1.781434 1.791897 0.000000 7.069581 4.389700 2.210567 3.795705 4.141536 2.824526 2.775599 4.753452 5.911492 4.535909 3.505571 1.105223 4.941853 3.143518 6.121050 4.288046 6.891635 6.291008 5.208138 4.752648 4.858408 2.476776 3.327250 6.208728 6.430207 6.517660 5.328794 3.725194 5.104969 3.793667 3.787067 4.385399 0.000000 8.388930 4.969321 2.188707 4.651525 4.151614 2.649945 3.514096 5.848279 6.366653 5.392830 2.822640 1.106603 6.139927 4.030338 7.253601 5.387864 8.188866 7.587120 6.280792 4.513849 4.770785 2.733944 2.521975 6.532251 6.686182 7.190182 5.977154 4.696413 6.197373 3.260639 2.572731 3.810130 1.791105 0.000000 7.125223 5.161942 2.230866 4.310871 4.753789 3.491014 2.921182 5.205376 6.512468 5.758775 2.739391 1.104079 5.101497 2.787656 6.719799 4.066126 7.385374 6.508842 4.699623 4.982834 5.638138 3.680110 3.771120 6.509627 7.089762 7.227135 6.581853 5.159267 6.337712 2.573019 2.979816 3.794556 1.787791 1.780694 0.000000 5.225615 4.782244 2.665191 3.462569 4.890526 4.165945 2.172089 3.885250 5.886372 5.610721 3.015455 2.655083 3.388614 1.095651 5.400201 2.147675 5.810688 4.727372 2.728872 4.957520 5.956613 4.503479 4.809006 5.685952 6.711034 6.433103 6.596836 5.303745 5.918417 2.448577 3.831609 3.691650 3.015340 3.654505 2.096319 0.000000 4.243465 3.354173 5.635005 3.068849 4.757232 5.744126 4.348358 2.177445 2.761597 3.955048 6.221685 6.847924 3.079041 4.822370 1.105174 4.366969 2.190314 3.108399 5.555143 4.840385 5.327412 5.983703 6.733297 2.712316 3.750836 2.137034 4.566908 4.794849 3.464019 6.473432 7.228616 5.738135 6.783236 7.715973 7.244695 5.897474 0.000000 4.508555 3.115259 5.564940 2.995830 4.672426 5.471223 4.336021 2.211615 3.065782 2.974776 6.545840 6.541596 3.253723 4.924520 1.103547 4.550638 2.215665 3.319679 5.798839 5.145714 5.108238 5.375555 6.529465 3.587242 3.945139 2.324096 3.644486 3.701367 2.115948 6.910800 7.480892 6.284644 6.206984 7.391877 7.070595 6.008780 1.770409 0.000000 2.859431 5.171070 6.852638 4.428663 6.680802 7.181049 5.387446 3.116896 5.281690 5.067032 7.812979 7.544916 3.089488 5.343391 2.215276 4.390342 1.106757 2.154797 5.100244 7.092494 7.293140 7.035647 8.284639 5.524913 6.258957 4.589216 5.880532 5.479304 4.151866 7.873054 8.839002 7.705600 7.106010 8.551886 7.791852 6.345882 3.022828 2.398243 0.000000 2.778911 5.424551 7.196100 4.694621 6.881858 7.600778 5.696842 3.322112 5.120737 5.743617 7.847397 8.130057 3.268754 5.623493 2.237526 4.605308 1.103612 2.183318 5.258552 7.028070 7.537716 7.703361 8.658424 5.048614 6.115115 4.419976 6.484358 6.367228 4.972194 7.838524 8.924713 7.535850 7.915760 9.138140 8.309665 6.635581 2.389410 2.896571 1.774987 0.000000 2.716250 6.490201 5.759691 4.961504 7.323607 6.983757 4.537359 4.246931 7.291618 6.958489 6.351759 5.767209 2.889617 3.292133 5.154122 2.174189 4.553020 3.078132 1.104660 7.519101 8.339754 7.032364 7.883400 7.135007 8.349325 7.320002 8.060892 6.800879 6.676099 5.787979 7.289179 6.738688 5.563344 6.846319 5.295694 3.516037 5.874358 5.882246 4.812967 5.222504 0.000000 4.104051 6.463716 4.975465 4.937615 6.940864 6.414495 4.074095 4.657429 7.348185 7.193692 5.235528 4.887006 3.481093 2.649752 5.892175 2.168347 5.670561 4.213702 1.103734 6.977196 8.021076 6.649807 7.143617 7.053436 8.331487 7.633581 8.267330 6.974840 7.182394 4.467888 6.079492 5.732247 4.983959 5.885498 4.176577 2.362995 6.453246 6.677445 6.140273 6.337192 1.798161 0.000000 2.785895 6.476515 5.761450 4.949742 7.220304 7.068565 4.535177 4.245587 7.019573 7.294192 5.953264 6.086704 2.906553 3.284126 5.146676 2.173636 4.645954 3.142194 1.104747 7.155861 8.290288 7.380654 7.906200 6.603162 8.078444 7.126500 8.349801 7.329930 7.105312 5.259543 6.945169 6.141285 6.182759 7.136257 5.564191 3.505146 5.563121 6.092240 5.255365 5.069036 1.756083 1.797051 0.000000 C18H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,11,12,9,10,15,17,6,5,14,16,8,7,18,13,4,3,2,1/E:(2,3)(4,5)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1CCC3CCC3C3CCCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s5;s3s4;s4;s2;s2;s3;s3;s8;s7;s8;s13s14;s15;s1s13s17;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5621513 0.3190942 0.2252560 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= 13203 NPrTT= 66174 LenC2= 12247 LenP2D= 39856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -774.072273876048 -774.146026878246 -0.073753002198 -774.375262520667 -0.229235642421 -771.208971257627 3.166291263040 -774.107898728080 -2.898927470453 -774.483381543804 -0.375482815725 -774.502851329369 -0.019469785565 -774.505988385445 -0.003137056076 -774.506568881070 -0.000580495624 -774.506575888387 -0.000007007317 -774.506579081649 -0.000003193261 -774.506652339193 -0.000073257544 -774.506652761461 -0.000000422268 -774.506652608766 0.000000152695 -774.506652847768 -0.000000239002 -774.506652851494 -0.000000003726 -774.506652851779 -0.000000000285 -774.506652851954 -0.000000000176 -774.506652851965 -0.000000000011 -774.506652852 19 7.703750943330e+02 -4.788700799080e+03 1.748893343749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297760. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.73D+02 1.55D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.66D+02 2.60D+00. 129 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.82D-01 4.09D-02. 129 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.96D-04 1.07D-03. 59 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.14D-08 7.63D-06. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.48D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.25D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.936 0.483 211.244 0.259 0.455 131.137 450.882 -10.180 376.142 -0.210 2.763 223.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4507.300S Sun Jan 7 16:15:15 2018 -18.73893 -9.97361 -9.92256 -9.92100 -9.91892 -9.91784 -9.91767 -9.91450 -9.90721 -9.90247 -9.89962 -9.89717 -9.89214 -9.89162 -9.88675 -9.88609 -9.88583 -9.88557 -9.88076 -0.93207 -0.80073 -0.76626 -0.74248 -0.72486 -0.69013 -0.65613 -0.64603 -0.62457 -0.62127 -0.61818 -0.59984 -0.56987 -0.55280 -0.52878 -0.50922 -0.48261 -0.45064 -0.44018 -0.42427 -0.42208 -0.41323 -0.39668 -0.38872 -0.38619 -0.38278 -0.37268 -0.36780 -0.36295 -0.35361 -0.35208 -0.34520 -0.34290 -0.33908 -0.33388 -0.32767 -0.32494 -0.32223 -0.31931 -0.31561 -0.31431 -0.30194 -0.29695 -0.28959 -0.27797 -0.27640 -0.26473 -0.26145 -0.21579 -0.20968 -0.18608 -0.07966 -0.03513 0.00489 0.06703 0.07634 0.08623 0.08982 0.10034 0.10334 0.10491 0.10785 0.11236 0.11486 0.11881 0.12482 0.12917 0.13148 0.13814 0.14239 0.14898 0.15492 0.15591 0.16143 0.16871 0.17195 0.17426 0.17633 0.17640 0.18554 0.18683 0.19308 0.19629 0.20480 0.20905 0.21267 0.21948 0.22224 0.22872 0.23617 0.24458 0.25255 0.25606 0.26451 0.26873 0.27239 0.27611 0.28463 0.28807 0.29066 0.29704 0.30113 0.31063 0.31743 0.32835 0.33112 0.33322 0.34339 0.34739 0.35119 0.35697 0.36049 0.36950 0.37823 0.38199 0.39050 0.39653 0.40329 0.40687 0.41029 0.41434 0.42027 0.43477 0.43757 0.45101 0.45901 0.46258 0.47631 0.48313 0.48656 0.49594 0.50007 0.50832 0.53072 0.53634 0.54394 0.55724 0.56521 0.58248 0.58720 0.59178 0.61590 0.63096 0.63821 0.65415 0.67457 0.67700 0.70674 0.72990 0.74426 0.75816 0.79393 0.80804 0.82919 0.85818 0.87847 0.89057 0.90671 0.92109 0.92639 0.93760 0.95803 0.96297 0.97488 0.98809 0.99563 1.02801 1.04916 1.06620 1.07576 1.08423 1.08911 1.09300 1.10591 1.11520 1.12088 1.12407 1.15016 1.15114 1.16553 1.16902 1.17800 1.18529 1.19506 1.21552 1.22872 1.24722 1.26115 1.28259 1.29258 1.30667 1.32395 1.32766 1.34691 1.36662 1.44500 1.45675 1.47985 1.49444 1.73524 22.33311 22.54067 22.56278 22.59803 22.60658 22.62484 22.63041 22.63282 22.64860 22.65827 22.66413 22.69177 22.70170 22.72483 22.73923 22.75135 22.79062 22.87024 41.57647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218644 0.227454 0.172246 0.168155 -0.502337 -0.498505 0.397617 0.078666 -0.785384 -0.762669 -0.748956 -0.740171 -0.017606 -0.685919 -0.529598 0.364620 -0.544178 0.009045 -0.804704 0.213036 0.203094 0.210713 0.203037 0.224554 0.217922 0.238812 0.217822 0.228896 0.216843 0.228315 0.215077 0.226951 0.225122 0.214886 0.213249 0.236001 0.248962 0.228150 0.249504 0.247919 0.249068 0.215186 0.247749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.218644 0.227454 0.172246 0.168155 -0.086207 -0.084755 0.397617 0.078666 -0.104097 -0.099108 -0.078614 -0.086914 -0.017606 -0.449918 -0.052485 0.364620 -0.046755 0.009045 -0.092701 0.00000 -1.66835603e+00 6.25162635e-01 2.31973084e-02 2.46935915e+02 4.82786235e-01 2.11243682e+02 2.59131745e-01 4.55068949e-01 1.31137449e+02 -11.0304 -7.7950 -0.0004 -0.0004 0.0006 12.2318 43.8063 65.1691 77.4754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7790 65.0974 77.4623 114.4664 116.7989 144.3304 172.6446 190.1484 204.9223 214.0931 225.5468 232.9812 245.2558 250.7124 264.9416 271.1700 283.7941 305.3906 324.4640 353.9032 367.4041 391.6169 405.1182 443.1560 459.8876 492.3961 510.1193 521.4806 535.0808 540.1702 583.7545 626.6454 638.7804 655.3817 680.9250 729.6081 769.6388 771.8606 848.4815 856.0768 886.9741 901.1184 906.7027 928.6104 930.9919 936.8430 968.8766 974.8761 976.6160 994.2755 1005.2230 1009.6619 1022.1286 1030.5470 1045.5703 1066.3835 1072.0669 1084.1275 1127.7652 1137.5802 1179.9019 1182.4934 1195.8756 1210.9505 1218.6017 1221.8353 1241.1338 1253.6232 1272.2692 1274.0785 1287.3223 1310.9370 1345.1251 1347.1326 1360.3351 1370.1515 1375.8394 1377.8686 1394.8980 1397.4307 1405.7088 1435.7558 1450.7954 1453.5877 1455.6329 1460.2957 1462.6806 1464.4307 1467.2694 1470.3407 1473.7032 1477.5129 1485.5101 1487.1288 1490.6844 1500.2049 1566.2511 1602.5307 1616.9008 2971.8885 2973.3908 2974.9869 2976.2430 2979.7415 2982.6227 2987.0232 3001.9100 3010.0155 3024.2123 3034.5375 3054.9751 3063.2818 3066.1125 3069.5274 3069.9841 3071.2211 3076.8463 3078.4628 3082.9227 3084.2252 3087.7891 3105.1052 3131.2371 3.2292 3.2779 3.9750 2.3320 1.1554 1.9235 1.7752 1.5202 1.3225 1.9334 2.2886 1.7604 1.9384 2.2044 1.7003 2.5156 3.0446 2.1194 2.5960 2.2135 2.9998 2.5159 2.9686 3.3686 2.8342 2.9369 3.5885 2.7727 3.2814 3.5813 3.6724 4.2848 3.2423 3.9611 4.7020 4.9606 2.7528 2.4805 2.2510 2.1279 1.9992 1.4377 3.3574 1.5198 1.5262 1.7351 1.5387 2.7417 2.2965 1.9070 1.3055 1.7519 1.4535 2.7880 1.5872 2.0602 2.3309 1.7325 2.0463 1.2187 2.5691 2.8681 1.9579 2.1129 2.4272 1.8992 1.9363 1.5380 1.9037 2.1605 1.7851 3.2221 1.4452 1.6469 4.0623 4.0776 1.2020 1.1941 1.2060 1.2243 1.2213 1.1214 1.5208 1.0481 1.3998 1.1111 1.0969 1.1589 1.0600 1.1015 1.0917 1.0686 1.0828 1.0682 1.0779 1.0579 8.3125 6.7712 11.0371 1.0513 1.0428 1.0398 1.0390 1.0429 1.0506 1.0364 1.0599 1.0659 1.0993 1.1025 1.0993 1.0987 1.0994 1.0958 1.0979 1.0985 1.0997 1.0995 1.0986 1.0989 1.1012 1.0966 1.0894 0.0036 0.0082 0.0141 0.0180 0.0093 0.0236 0.0312 0.0324 0.0327 0.0522 0.0686 0.0563 0.0687 0.0816 0.0703 0.1090 0.1445 0.1165 0.1610 0.1633 0.2386 0.2273 0.2871 0.3898 0.3532 0.4195 0.5502 0.4442 0.5535 0.6157 0.7373 0.9913 0.7795 1.0024 1.2845 1.5558 0.9607 0.8707 0.9548 0.9188 0.9267 0.6878 1.6263 0.7721 0.7794 0.8972 0.8510 1.5352 1.2905 1.1108 0.7773 1.0522 0.8947 1.7445 1.0223 1.3804 1.5784 1.1997 1.5334 0.9292 2.1073 2.3629 1.6497 1.8255 2.1237 1.6705 1.7574 1.4241 1.8156 2.0663 1.7429 3.2626 1.5406 1.7609 4.4291 4.5101 1.3406 1.3356 1.3825 1.4087 1.4219 1.3620 1.8860 1.3047 1.7475 1.3960 1.3827 1.4643 1.3446 1.4031 1.3969 1.3744 1.4078 1.3919 1.4112 1.4028 12.0145 10.2454 17.0009 5.4706 5.4317 5.4220 5.4226 5.4556 5.5066 5.4484 5.6272 5.6899 5.9236 5.9817 6.0448 6.0746 6.0895 6.0830 6.0964 6.1046 6.1339 6.1392 6.1518 6.1586 6.1862 6.2294 6.2930 0.0561 0.8356 2.5260 3.6619 0.8928 0.5655 0.2288 0.2082 0.5172 0.1208 0.8952 0.3259 2.0705 2.4369 0.0527 0.0893 0.2079 0.4202 0.0675 0.1542 0.7660 1.7703 0.9857 0.6960 0.6408 0.5387 2.8551 2.5769 1.2318 1.2831 0.8217 5.1150 1.3390 3.6746 6.0746 1.5849 6.4387 0.7727 2.3695 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