Gaussian 09 GINC-KIMIK2069 CBGUSER 000290066 EM64L-G09RevD.01 12-Apr-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 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000290066.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 000290066 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 16 14 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 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 8 30 7 14 29 5 6 9 18 6 8 10 19 7 11 20 21 22 8 23 24 10 25 26 27 28 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.436 0.9893 1.4992 1.4893 1.0276 1.5556 1.5456 1.5507 1.1069 1.5435 1.548 1.5489 1.1068 1.5537 1.5121 1.1249 1.0996 1.1031 1.5632 1.1225 1.1128 1.5476 1.1023 1.0998 1.0995 1.1024 1.4059 1.4024 1.3963 1.0889 1.398 1.0897 1.1031 1.1023 1.1003 1.3991 1.089 1.3974 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 14 5 5 5 6 6 9 6 6 6 8 8 10 3 3 3 7 7 11 3 3 3 4 4 21 2 2 2 5 5 8 1 1 1 4 4 7 3 3 3 10 10 25 4 4 4 9 9 27 5 5 12 11 11 15 11 11 16 2 2 2 33 33 34 12 12 17 13 13 17 15 15 16 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 30 14 29 29 6 9 18 9 18 18 8 10 19 10 19 19 7 11 20 11 20 20 4 21 22 21 22 22 5 8 23 8 23 23 4 7 24 7 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 109.7783 112.5715 110.1357 108.9878 107.2913 112.9892 109.4701 103.1338 112.5351 111.2735 108.2626 103.4723 112.2538 110.7091 109.3253 112.6409 110.9331 110.5423 106.539 113.2058 106.8559 108.4436 100.5804 111.9784 113.6841 111.9148 111.6353 107.1054 109.9284 107.2614 111.9238 112.4152 108.4668 106.8499 104.7258 112.547 106.4146 112.4121 111.1324 109.3969 105.7488 110.1481 112.0068 110.7581 112.1361 106.1172 105.2706 112.3616 110.2378 112.0571 110.7947 106.2024 118.6428 122.3472 119.0057 120.4333 119.9625 119.604 120.4528 119.9836 119.5634 108.5147 109.7923 114.8358 106.9386 108.1861 108.2804 120.2311 119.8511 119.9177 120.2561 119.7913 119.9525 119.6209 120.1484 120.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 14 14 14 29 29 29 7 7 7 29 29 29 6 6 6 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 6 6 6 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 3 3 3 11 11 11 20 20 20 3 3 7 7 20 20 2 2 2 5 5 5 23 23 23 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 37 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 24 5 8 23 5 8 23 33 34 35 33 34 35 7 11 20 7 11 20 7 11 20 4 21 22 4 21 22 4 21 22 10 25 26 10 25 26 10 25 26 3 21 22 3 21 22 3 21 22 1 7 24 1 7 24 1 7 24 9 27 28 9 27 28 9 27 28 2 8 23 2 8 23 2 8 23 12 13 12 13 12 13 1 4 24 1 4 24 1 4 24 4 27 28 4 27 28 4 27 28 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 156.5842 34.1752 -85.6386 148.982 -88.5119 28.3769 27.1315 149.6376 -93.4736 178.1671 61.6123 -60.6565 -59.334 -175.8889 61.8424 -62.6277 170.9403 53.3134 50.363 -76.069 166.3041 174.9748 48.5428 -69.0841 75.296 -165.7029 -44.1435 -44.22 74.7811 -163.6595 -164.2319 -45.2309 76.3286 -88.0762 152.2067 34.3525 27.4254 -92.2918 149.854 148.3004 28.5833 -89.2709 -72.9855 167.9673 47.9253 44.529 -74.5182 165.4397 166.2467 47.1994 -72.8426 -64.1312 58.3655 -178.6403 -176.9013 -54.4046 68.5896 58.4392 -179.064 -56.0699 -27.8263 -150.0511 91.704 87.9633 -34.2616 -152.5064 -149.2839 88.4913 -29.7535 163.6171 44.2124 -73.7134 -71.4398 169.1555 51.2297 47.8723 -71.5325 170.5417 -87.5141 91.7316 147.3319 -33.4224 28.9367 -151.8176 -45.3699 -163.3357 72.7012 75.5782 -42.3876 -166.3507 -165.5441 76.4901 -47.473 0.1937 122.615 -118.9659 119.509 -118.0697 0.3494 -122.1523 0.269 118.6881 179.3154 -0.5256 0.044 -179.797 -179.3264 0.5617 -0.0833 179.8048 0.0427 -179.9598 179.8843 -0.1183 0.036 179.9427 -179.8525 0.0542 -0.0905 179.9687 179.912 -0.0288 0.0514 179.9921 -179.8552 0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9825 LenP2D= 32778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.86D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00368 0.00444 0.00542 0.00608 0.00952 0.01208 0.01465 0.01756 0.02039 0.02069 0.02073 0.02088 0.02106 0.02111 0.02118 0.02120 0.02124 0.02285 0.02669 0.02778 0.03697 0.04101 0.04331 0.04344 0.04635 0.04686 0.04847 0.04876 0.05019 0.05415 0.05523 0.05646 0.05748 0.05979 0.06374 0.06567 0.06840 0.06843 0.07096 0.07132 0.07241 0.07332 0.07505 0.08099 0.08844 0.09954 0.11161 0.11927 0.12445 0.14036 0.15608 0.15947 0.16000 0.16000 0.16000 0.16003 0.16028 0.16052 0.16437 0.17279 0.18203 0.20842 0.21992 0.22004 0.22987 0.23620 0.23728 0.24895 0.25181 0.25332 0.26105 0.26342 0.27546 0.27663 0.28483 0.28528 0.31132 0.31323 0.32271 0.32671 0.32932 0.32950 0.33133 0.33364 0.33409 0.33424 0.33435 0.33495 0.33660 0.33726 0.33784 0.34035 0.34915 0.34934 0.34969 0.34988 0.35124 0.35529 0.41528 0.41809 0.42483 0.43093 0.45210 0.45547 0.45980 0.46291 0.48297 RFO step: Lambda=-4.12077389D-07. 1 2 3 0.00195942 0.00000248 0.00000000 0.00000164 0.00000010 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.76358 1.91374 2.81535 2.79711 1.94390 2.97003 2.92991 2.94946 2.08842 2.92341 2.91833 2.95029 2.08653 2.93409 2.89399 2.09939 2.09192 2.08467 2.96334 2.10391 2.10617 2.97053 2.08886 2.08822 2.09170 2.08807 2.68600 2.68458 2.66771 2.07447 2.67149 2.07141 2.08588 2.08652 2.10551 2.67297 2.07116 2.67038 2.07143 2.07055 1.78688 2.01506 1.93806 1.95097 1.88711 1.97737 1.88976 1.78830 1.97253 1.94824 1.90957 1.79329 1.97085 1.92935 1.89412 1.96511 1.93066 1.95857 1.84106 1.98849 1.86252 1.87274 1.75948 1.93477 1.98341 1.93113 1.95207 1.90029 1.90893 1.87356 1.93792 1.95699 1.90996 1.87648 1.92279 1.88428 1.91068 1.96423 1.89382 1.88732 1.83568 1.91061 1.96054 1.92712 1.97060 1.85991 1.83402 1.95350 1.92149 1.96237 1.93064 1.86299 2.07131 2.15556 2.05558 2.11952 2.07622 2.08745 2.11276 2.09601 2.07438 1.91137 1.91783 1.97851 1.87665 1.89367 1.88286 2.09533 2.09248 2.09536 2.10132 2.08898 2.09288 2.08183 2.10061 2.10074 2.63416 0.48292 -1.56779 2.75587 -1.40011 0.64633 0.51191 2.63910 -1.59764 -3.11414 1.11136 -0.99678 -0.87656 -2.93425 1.24080 -1.09458 2.94670 0.91308 0.87482 -1.36708 2.88249 3.04575 0.80385 -1.22977 1.28080 -2.95712 -0.81027 -0.81184 1.23342 -2.90291 -2.91084 -0.86557 1.28128 -1.52299 2.68959 0.62709 0.50563 -1.56497 2.65571 2.62139 0.55078 -1.51172 -1.24342 2.99182 0.87000 0.80671 -1.24123 2.92013 2.92825 0.88031 -1.24152 -1.08507 1.01876 3.10663 -3.04772 -0.94389 1.14398 1.07238 -3.10697 -1.01910 -0.49083 -2.62562 1.58851 1.54523 -0.58955 -2.65862 -2.61628 1.53212 -0.53694 2.86721 0.79101 -1.28952 -1.19040 3.01659 0.93606 0.87305 -1.20314 2.99951 -1.50076 1.59890 2.57132 -0.61221 0.51373 -2.66980 -0.73269 -2.85851 1.33303 1.36421 -0.76161 -2.85325 -2.81889 1.33847 -0.75317 -0.01012 2.11891 -2.08333 2.04937 -2.10479 -0.02384 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-0.00305 -0.00277 -0.00343 -0.00265 -0.00330 0.00030 -0.00011 0.00081 0.00036 -0.00005 0.00087 0.00026 -0.00016 0.00076 -0.00036 -0.00047 -0.00045 -0.00048 -0.00060 -0.00057 -0.00078 -0.00089 -0.00087 -0.00035 -0.00028 0.00027 0.00034 0.00047 0.00064 -0.00018 -0.00001 -0.00023 -0.00010 -0.00030 -0.00017 0.00006 0.00000 -0.00012 -0.00017 0.00009 0.00003 -0.00004 -0.00010 -0.00001 0.00006 0.00005 0.00012 2.76361 1.91358 2.81545 2.79722 1.94401 2.96975 2.92982 2.94958 2.08839 2.92350 2.91833 2.95021 2.08652 2.93422 2.89407 2.09917 2.09188 2.08488 2.96349 2.10395 2.10615 2.97030 2.08892 2.08831 2.09189 2.08807 2.68600 2.68464 2.66774 2.07451 2.67139 2.07145 2.08587 2.08653 2.10554 2.67295 2.07120 2.67046 2.07146 2.07058 1.78675 2.01511 1.93837 1.95089 1.88662 1.97768 1.88979 1.78832 1.97251 1.94837 1.90967 1.79355 1.97095 1.92907 1.89394 1.96513 1.93060 1.95924 1.84075 1.98834 1.86271 1.87233 1.75947 1.93478 1.98332 1.93155 1.95194 1.90011 1.90891 1.87371 1.93785 1.95696 1.90984 1.87656 1.92303 1.88473 1.91111 1.96392 1.89348 1.88688 1.83580 1.91047 1.96085 1.92709 1.97054 1.85973 1.83397 1.95347 1.92151 1.96229 1.93081 1.86296 2.07128 2.15555 2.05561 2.11951 2.07626 2.08741 2.11275 2.09602 2.07438 1.91137 1.91779 1.97814 1.87672 1.89385 1.88306 2.09530 2.09249 2.09538 2.10132 2.08896 2.09291 2.08186 2.10056 2.10075 2.63223 0.48093 -1.56973 2.75809 -1.39785 0.64874 0.51391 2.64115 -1.59544 -3.11310 1.11233 -0.99577 -0.87511 -2.93286 1.24222 -1.09528 2.94571 0.91241 0.87402 -1.36818 2.88170 3.04536 0.80315 -1.23014 1.28121 -2.95623 -0.80966 -0.81158 1.23417 -2.90245 -2.91073 -0.86498 1.28159 -1.52243 2.69020 0.62783 0.50577 -1.56479 2.65603 2.62158 0.55102 -1.51134 -1.24366 2.99140 0.86959 0.80633 -1.24180 2.91958 2.92810 0.87998 -1.24183 -1.08580 1.01856 3.10546 -3.04866 -0.94431 1.14259 1.07173 -3.10711 -1.02020 -0.49037 -2.62501 1.58915 1.54582 -0.58882 -2.65784 -2.61611 1.53244 -0.53659 2.86804 0.79169 -1.28885 -1.18881 3.01802 0.93749 0.87418 -1.20218 3.00047 -1.50316 1.59585 2.56854 -0.61563 0.51108 -2.67310 -0.73239 -2.85862 1.33383 1.36458 -0.76166 -2.85239 -2.81863 1.33832 -0.75241 -0.01048 2.11843 -2.08377 2.04889 -2.10539 -0.02441 -2.15453 -0.02561 2.05537 3.09480 -0.04945 -0.00666 3.13227 -3.09482 0.05583 0.00455 -3.12799 0.00332 3.13937 -3.13560 0.00045 0.00089 -3.14004 3.13353 -0.00739 0.00228 3.13872 -3.13375 0.00268 -0.00436 -3.14080 3.13657 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000027 0.009942 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.016096e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 8 30 7 14 29 5 6 9 18 6 8 10 19 7 11 20 21 22 8 23 24 10 25 26 27 28 12 13 15 31 16 32 33 34 35 17 36 17 37 38 1.4624 1.0127 1.4898 1.4802 1.0287 1.5717 1.5504 1.5608 1.1051 1.547 1.5443 1.5612 1.1041 1.5527 1.5314 1.1109 1.107 1.1032 1.5681 1.1133 1.1145 1.5719 1.1054 1.105 1.1069 1.105 1.4214 1.4206 1.4117 1.0978 1.4137 1.0961 1.1038 1.1041 1.1142 1.4145 1.096 1.4131 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 7 7 14 5 5 5 6 6 9 6 6 6 8 8 10 3 3 3 7 7 11 3 3 3 4 4 21 2 2 2 5 5 8 1 1 1 4 4 7 3 3 3 10 10 25 4 4 4 9 9 27 5 5 12 11 11 15 11 11 16 2 2 2 33 33 34 12 12 17 13 13 17 15 15 16 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 30 14 29 29 6 9 18 9 18 18 8 10 19 10 19 19 7 11 20 11 20 20 4 21 22 21 22 22 5 8 23 8 23 23 4 7 24 7 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 102.3809 115.4545 111.0427 111.7824 108.1233 113.2948 108.275 102.4622 113.0175 111.6258 109.4105 102.7482 112.9215 110.5437 108.5253 112.5923 110.6188 112.2177 105.4848 113.9319 106.7147 107.2999 100.8109 110.8541 113.6409 110.6455 111.8452 108.8786 109.3734 107.347 111.0344 112.1271 109.4325 107.5142 110.1675 107.9615 109.4742 112.5421 108.5079 108.1356 105.1767 109.4701 112.3308 110.4159 112.907 106.5652 105.0815 111.9271 110.0935 112.4357 110.6176 106.7416 118.6775 123.5045 117.7763 121.4395 118.9585 119.6018 121.0523 120.0927 118.8532 109.5136 109.8838 113.3603 107.5241 108.4994 107.8801 120.0537 119.8902 120.0553 120.3971 119.6899 119.9131 119.2798 120.3558 120.3637 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 30 14 14 14 29 29 29 7 7 7 29 29 29 6 6 6 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 6 6 6 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 3 3 3 11 11 11 20 20 20 3 3 7 7 20 20 2 2 2 5 5 5 23 23 23 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 31 31 11 11 32 32 12 12 36 36 13 13 37 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 24 5 8 23 5 8 23 33 34 35 33 34 35 7 11 20 7 11 20 7 11 20 4 21 22 4 21 22 4 21 22 10 25 26 10 25 26 10 25 26 3 21 22 3 21 22 3 21 22 1 7 24 1 7 24 1 7 24 9 27 28 9 27 28 9 27 28 2 8 23 2 8 23 2 8 23 12 13 12 13 12 13 1 4 24 1 4 24 1 4 24 4 27 28 4 27 28 4 27 28 15 31 15 31 16 32 16 32 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 150.9261 27.6694 -89.8276 157.9 -80.2205 37.0319 29.3301 151.2096 -91.538 -178.427 63.6763 -57.1113 -50.2232 -168.12 71.0925 -62.7148 168.8336 52.3157 50.1238 -78.3279 165.1542 174.5088 46.0572 -70.4607 73.3843 -169.4307 -46.4252 -46.5153 70.6697 -166.3247 -166.7786 -49.5936 73.412 -87.2608 154.1022 35.9294 28.9706 -89.6663 152.1609 150.1946 31.5576 -86.6152 -71.2429 171.4188 49.8471 46.2213 -71.1171 167.3112 167.7764 50.438 -71.1337 -62.1699 58.3705 177.9969 -174.6216 -54.0812 65.5452 61.443 -178.0165 -58.3902 -28.1227 -150.4367 91.0147 88.5352 -33.7789 -152.3275 -149.9016 87.7843 -30.7643 164.2789 45.3215 -73.8838 -68.2048 172.8378 53.6325 50.0223 -68.9351 171.8595 -85.9873 91.6102 147.3257 -35.0769 29.4344 -152.9682 -41.98 -163.7808 76.3769 78.1638 -43.6371 -163.4794 -161.5103 76.6889 -43.1534 -0.5798 121.4043 -119.3658 117.4203 -120.5956 -1.3657 -123.4005 -1.4164 117.8135 177.3387 -2.8175 -0.3971 179.4467 -177.3467 3.1623 0.271 -179.2201 0.2036 179.8784 -179.6392 0.0356 0.0477 -179.9109 179.5449 -0.4137 0.1255 179.8338 -179.5489 0.1595 -0.2492 -179.9576 179.7092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772679 0.000000 3.629170 3.859232 0.000000 2.364003 3.843756 2.376452 0.000000 3.193308 2.499929 1.555563 2.935065 0.000000 2.836420 4.188877 1.545610 1.543539 2.497586 0.000000 2.495440 1.499206 2.561430 2.585588 1.553740 2.986609 0.000000 1.435987 2.466199 2.917134 1.548012 2.590388 2.505276 1.563228 0.000000 4.359638 4.455036 1.550662 2.461066 2.590077 2.425419 2.979768 3.231337 0.000000 3.755199 4.451429 2.470308 1.548880 3.282310 2.428069 2.999264 2.547769 1.547622 0.000000 4.613188 3.122398 2.521265 4.312367 1.512054 3.845695 2.559659 3.937390 3.211687 4.280183 0.000000 5.487326 4.102981 3.309255 5.366178 2.510159 4.569048 3.789218 5.071750 4.254908 5.455249 1.405910 0.000000 5.391178 3.496924 3.393514 4.896594 2.553827 4.773147 2.980296 4.450967 3.475315 4.497711 1.402367 2.419765 0.000000 3.708209 1.489305 5.028082 4.684491 3.772305 5.369917 2.485898 3.230775 5.268811 5.063480 4.158748 5.233387 4.062845 0.000000 6.815942 5.125121 4.537144 6.642820 3.802541 5.895093 4.934824 6.326023 5.246946 6.549714 2.432042 1.396268 2.793262 6.045938 0.000000 6.740083 4.655348 4.600276 6.271517 3.832586 6.055953 4.346484 5.841970 4.639426 5.778970 2.430682 2.792730 1.397975 5.068376 2.417128 0.000000 7.361325 5.360219 5.074036 7.033378 4.324305 6.536121 5.164329 6.654941 5.412487 6.692084 2.812820 2.423632 2.423952 5.978853 1.399051 1.397364 0.000000 4.532176 4.671279 1.106902 3.377921 2.189258 2.219347 3.515809 3.982987 2.208007 3.394844 2.676711 3.011716 3.666307 5.911625 4.144165 4.642464 4.844126 0.000000 2.587743 4.628397 3.380483 1.106770 3.987120 2.213908 3.535395 2.180653 3.401636 2.223464 5.402548 6.416393 5.992466 5.361123 7.717674 7.370927 8.138006 4.289704 0.000000 2.959897 2.612719 2.163632 3.336064 1.124859 2.625304 2.166330 2.896935 3.514109 4.071930 2.151235 2.611044 3.409734 4.073384 3.987795 4.551352 4.785423 2.546993 4.240477 0.000000 3.743498 5.287805 2.206871 2.204241 3.469171 1.099632 4.051782 3.476240 2.800997 2.801343 4.677906 5.271727 5.587090 6.446117 6.542846 6.800760 7.219008 2.507512 2.510290 3.578913 0.000000 2.424362 4.049262 2.230554 2.203355 2.660985 1.103067 3.178327 2.668924 3.421844 3.413355 4.063188 4.593719 5.174103 5.356228 5.978495 6.436055 6.780405 2.720239 2.663627 2.310147 1.771860 0.000000 3.409119 2.182718 2.907470 2.937391 2.186087 3.571553 1.122491 2.172769 2.746179 2.773160 2.736297 4.121510 2.618987 2.579836 5.072814 3.952885 5.009936 3.855743 3.892989 3.090466 4.527957 4.027266 0.000000 2.050219 2.812638 3.882342 2.208311 3.531529 3.490948 2.199394 1.112762 3.862593 2.883229 4.722022 5.952739 4.976918 3.043702 7.126122 6.335904 7.294190 4.978605 2.513813 3.924144 4.359754 3.717936 2.414687 0.000000 5.279337 5.533283 2.190225 3.212014 3.490593 2.943883 4.067968 4.233401 1.102282 2.195311 3.939739 4.771633 4.185999 6.364336 5.648020 5.164791 5.823151 2.387084 3.978362 4.323075 2.916474 3.986391 3.824122 4.856265 0.000000 4.863675 4.320689 2.211856 3.241529 2.699251 3.363684 2.957982 3.614083 1.099830 2.210770 2.859460 4.017784 2.696104 4.943814 4.808307 3.777046 4.714505 2.768990 4.232245 3.782969 3.867989 4.252442 2.392922 4.101325 1.760040 0.000000 4.019944 4.319106 3.252105 2.214416 3.680362 3.368369 2.991821 2.649536 2.209512 1.099470 4.525598 5.835596 4.448888 4.606675 6.835814 5.700761 6.783396 4.228427 2.783908 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3.407097 2.907788 6.353564 2.380861 4.988233 4.179828 4.670252 6.158883 5.051004 4.598241 6.242841 6.553254 3.747608 5.161149 0.000000 5.159007 3.323249 3.501456 4.519383 2.776107 4.735504 2.670632 4.029523 3.211428 3.958141 2.163683 3.410831 1.089712 3.601140 3.882940 2.155237 3.407561 4.032797 5.568530 3.775846 5.568549 5.253516 1.939634 4.350882 4.021321 2.308728 3.681858 4.924463 3.248056 5.134069 4.315340 0.000000 4.293996 2.116152 5.924337 5.623100 4.561621 6.222688 3.425990 4.113651 6.302279 6.124722 4.849344 5.739462 4.803377 1.103058 6.464504 5.651040 6.428561 6.745436 6.242284 4.664475 7.313855 6.060711 3.648407 3.932384 7.396591 5.981937 5.695905 7.168704 2.393222 3.583204 6.135732 4.478702 0.000000 3.466688 2.131906 5.271541 4.413954 4.242818 5.368691 2.751529 2.962215 5.356360 4.830201 4.884048 6.054300 4.799847 1.102348 6.959944 5.903209 6.898555 6.264233 4.908091 4.575413 6.394723 5.405323 2.776684 2.423018 6.446271 5.140725 4.270224 5.787302 2.976104 3.114992 6.456635 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1.15944 0.83088 0.83379 0.81178 1.06481 0.90360 1.04890 0.30105 0.12463 0.30664 1.17436 0.81402 0.72385 0.57952 0.88827 0.85397 0.86402 0.10229 0.09460 0.04406 1.17434 0.81407 0.72596 0.57337 0.91801 0.85053 0.84680 0.17667 0.01933 0.01225 1.17428 0.81390 0.71662 0.66445 0.86221 0.87106 0.90425 0.01795 0.09397 0.18070 1.17428 0.81414 0.72194 0.65728 0.84725 0.91670 0.90274 0.07222 0.22020 0.18222 1.17438 0.81396 0.72560 0.61173 0.88579 0.78751 0.90529 0.09606 -0.03060 0.18771 1.17446 0.81396 0.73901 0.57574 0.87697 0.89326 0.77076 0.11941 0.14134 0.04154 1.17428 0.81416 0.72279 0.63146 0.87577 0.91879 0.87148 0.11412 0.24655 0.11578 1.17428 0.81420 0.72269 0.62416 0.86272 0.91136 0.89136 0.10994 0.22850 0.13786 1.17437 0.81381 0.75463 0.40325 0.91794 0.76306 0.91619 -0.13524 0.19153 -0.28695 1.17435 0.81400 0.75168 0.54115 0.92813 0.77398 0.93043 0.06641 0.24856 0.22255 1.17433 0.81396 0.75092 0.53064 0.93705 0.77864 0.92332 0.06375 0.24429 0.15518 1.17427 0.81436 0.73339 0.69523 0.94550 0.87564 0.86142 0.22733 0.17046 0.15803 1.17439 0.81410 0.75507 0.51646 0.93480 0.76146 0.92531 0.06427 0.23436 0.05345 1.17437 0.81407 0.75310 0.53093 0.92742 0.76307 0.93385 0.00569 0.24198 0.13709 1.17438 0.81413 0.75448 0.52697 0.94255 0.76964 0.91173 0.13813 0.23344 -0.01484 0.51920 0.23687 0.51671 0.24291 0.50810 0.26929 0.51782 0.26796 0.51135 0.23965 0.51600 0.28744 0.52113 0.27250 0.51765 0.25491 0.51974 0.25968 0.51874 0.27978 0.51779 0.25505 0.50468 0.21033 0.47508 0.17323 0.52009 0.23512 0.52087 0.25622 0.51377 0.25566 0.51469 0.24913 0.51626 0.27433 0.51972 0.25199 0.52014 0.25091 0.51968 0.24738 -2.3024 0.5640 1.5205 2.8162 -108.1524 -99.5749 -99.3618 -2.3383 6.3262 3.2481 -5.7894 2.7882 3.0012 -2.3383 6.3262 3.2481 -98.5587 7.8919 -12.0854 6.8599 -9.2068 15.9638 -26.3085 2.3013 -3.1632 -0.8285 -3261.7722 -1333.3533 -671.9956 25.2375 103.4320 70.5225 -31.1277 29.7877 -21.9213 -814.4339 -658.7680 -354.3888 19.4549 14.1721 26.5275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661619 0.000000 3.668603 3.857594 0.000000 2.465937 3.838560 2.386811 0.000000 3.156529 2.482934 1.571674 2.944259 0.000000 2.951316 4.216111 1.550441 1.547004 2.527848 0.000000 2.451961 1.489821 2.568961 2.588572 1.552652 3.013895 0.000000 1.462423 2.464090 2.922611 1.544311 2.589197 2.523103 1.568133 0.000000 4.431693 4.461204 1.560788 2.487067 2.616562 2.425765 2.996583 3.254788 0.000000 3.841744 4.443170 2.488302 1.561224 3.302154 2.428283 3.000792 2.552347 1.571935 0.000000 4.563310 3.097173 2.575983 4.365861 1.531435 3.900401 2.585560 3.968275 3.302185 4.364434 0.000000 5.417969 4.098645 3.361830 5.409357 2.540615 4.610999 3.825323 5.095981 4.347034 5.539941 1.421369 0.000000 5.399400 3.507930 3.476295 5.013525 2.601020 4.869923 3.056366 4.548149 3.608172 4.642901 1.420617 2.433196 0.000000 3.480910 1.480169 5.070912 4.647839 3.812384 5.376398 2.511179 3.173877 5.346431 5.078294 4.262805 5.346955 4.255645 0.000000 6.766744 5.156404 4.604519 6.716123 3.854364 5.951575 5.005893 6.385196 5.366215 6.670389 2.471108 1.411692 2.820244 6.231566 0.000000 6.751482 4.697231 4.689047 6.401235 3.893371 6.155428 4.443251 5.955681 4.786133 5.945010 2.467494 2.812604 1.413689 5.319949 2.439823 0.000000 7.350519 5.413103 5.159953 7.146597 4.391205 6.621607 5.262398 6.754771 5.555919 6.848809 2.861489 2.448195 2.452959 6.226006 1.414475 1.413105 0.000000 4.559285 4.653212 1.105142 3.393854 2.186509 2.228266 3.510721 3.982797 2.220089 3.424101 2.698678 3.037144 3.702581 5.950155 4.174172 4.682082 4.883460 0.000000 2.713524 4.613673 3.394689 1.104143 3.992987 2.223257 3.529295 2.165076 3.428318 2.231823 5.449928 6.452262 6.105371 5.278231 7.783300 7.498211 8.246469 4.315770 0.000000 2.879327 2.604915 2.153298 3.306149 1.110949 2.629421 2.153399 2.862991 3.513717 4.058493 2.142748 2.616781 3.430439 4.073975 4.013892 4.586344 4.826448 2.530100 4.208138 0.000000 3.901544 5.317641 2.202568 2.196882 3.501536 1.106998 4.069128 3.490508 2.748365 2.752735 4.733167 5.326605 5.667050 6.447426 6.602984 6.882272 7.294693 2.527662 2.523825 3.610111 0.000000 2.554823 4.120334 2.234406 2.209125 2.707443 1.103161 3.239227 2.711271 3.429867 3.421791 4.112939 4.618103 5.268651 5.376890 6.013398 6.527948 6.850424 2.710955 2.666362 2.338457 1.797966 0.000000 3.377310 2.156337 2.922652 2.947955 2.190999 3.594916 1.113342 2.179308 2.775041 2.783842 2.791448 4.189047 2.737612 2.650905 5.184688 4.097556 5.154098 3.860693 3.891806 3.078200 4.527142 4.077170 0.000000 2.113682 2.828541 3.857580 2.172517 3.515817 3.485263 2.188439 1.114538 3.832138 2.820957 4.739244 5.973619 5.056424 2.989217 7.185472 6.440799 7.391596 4.951957 2.472006 3.896563 4.337049 3.758605 2.381448 0.000000 5.350209 5.541541 2.192723 3.220434 3.518958 2.912813 4.085666 4.245902 1.105380 2.214745 4.044959 4.880475 4.336094 6.450600 5.787615 5.336248 5.990724 2.403378 3.989052 4.320056 2.815982 3.954277 3.862811 4.817342 0.000000 4.932987 4.350163 2.228859 3.285982 2.740519 3.381388 3.000518 3.665607 1.105041 2.245961 2.967457 4.129230 2.849786 5.086818 4.951372 3.944890 4.880454 2.771022 4.273609 3.802960 3.828148 4.285840 2.452947 4.098976 1.771860 0.000000 4.076560 4.294738 3.270512 2.225587 3.691973 3.374880 2.980980 2.647619 2.241485 1.106881 4.606222 5.922061 4.599205 4.616404 6.967706 5.882020 6.956238 4.255370 2.786857 4.544335 3.831053 4.263303 2.442467 2.508201 2.977087 2.424631 0.000000 4.631514 5.522105 3.237544 2.200836 4.300585 2.935550 4.092649 3.462679 2.217017 1.104961 5.342114 6.440783 5.612144 6.116529 7.547113 6.852719 7.732354 4.001062 2.427213 4.992511 2.845765 3.963757 3.867955 3.630496 2.346745 2.967423 1.775034 0.000000 3.443840 1.028669 4.046949 4.555100 2.500436 4.651564 2.092434 3.330864 4.790633 5.075326 2.641519 3.423844 3.084926 2.092626 4.356035 4.091398 4.642525 4.643445 5.417579 2.521385 5.739664 4.499623 2.675305 3.815545 5.818582 4.572285 4.998562 6.170567 0.000000 1.012710 1.943901 3.973447 3.237157 3.055537 3.592766 2.295473 1.949192 4.822644 4.441004 4.254213 5.052479 5.058249 2.810704 6.332901 6.336602 6.894666 4.803250 3.655377 2.686573 4.629940 3.143575 3.286401 2.506676 5.813353 5.143048 4.557177 5.349743 2.653509 0.000000 5.228787 4.363143 3.387084 5.389184 2.715519 4.372843 4.117663 5.156782 4.657145 5.765545 2.176309 1.097764 3.428513 5.743755 2.174620 3.910345 3.440223 2.934064 6.348320 2.370222 5.032505 4.166194 4.708145 6.144536 5.135478 4.688403 6.294289 6.612943 3.747803 4.911503 0.000000 5.214957 3.335611 3.607345 4.679627 2.835338 4.869139 2.763813 4.165903 3.367618 4.138898 2.186606 3.434649 1.096143 3.793465 3.916168 2.166939 3.436691 4.091516 5.726262 3.811008 5.677628 5.389834 2.081719 4.460964 4.191257 2.479318 3.867295 5.111471 3.191037 4.940566 4.345136 0.000000 4.106554 2.121500 5.949240 5.615797 4.572066 6.242211 3.447621 4.101478 6.361413 6.150181 4.876812 5.773015 4.893689 1.103801 6.554498 5.790280 6.567885 6.753878 6.204422 4.651236 7.334972 6.101090 3.692973 3.955805 7.462264 6.089225 5.717749 7.191805 2.387205 3.273137 6.125399 4.568128 0.000000 3.172971 2.126434 5.319585 4.375364 4.281172 5.347441 2.806958 2.896569 5.487207 4.898936 5.011219 6.159491 5.069941 1.104137 7.150483 6.232413 7.188247 6.302371 4.802697 4.525964 6.367187 5.363270 2.944656 2.395573 6.580037 5.365202 4.372919 5.844342 2.989608 2.710938 6.471904 4.493585 1.780854 0.000000 4.326515 2.177192 5.263514 5.006494 4.076518 5.789643 2.815448 3.689515 5.272849 5.095912 4.259823 5.441090 3.884439 1.114189 6.162403 4.836891 5.909755 6.124482 5.713835 4.581321 6.817089 5.971929 2.503195 3.400451 6.348817 4.804135 4.474451 6.123022 2.575347 3.770191 6.026665 3.238306 1.800067 1.793308 0.000000 7.512577 6.030001 5.384780 7.555696 4.716463 6.647806 5.950015 7.265633 6.260965 7.593441 3.458935 2.176282 3.916216 7.148930 1.096010 3.435701 2.180561 4.809044 8.593094 4.693071 7.231039 6.605340 6.218493 8.122340 6.594742 5.930942 7.965771 8.432590 5.184645 7.066485 2.500143 5.012152 7.386616 8.075839 7.149336 0.000000 7.490074 5.322506 5.513684 7.053343 4.774405 6.971398 5.094468 6.585840 5.358562 6.432218 3.455241 3.908731 2.176037 5.690757 3.435104 1.096153 2.177917 5.580150 8.130400 5.550468 7.681339 7.425554 4.551342 6.923062 5.877517 4.385328 6.214601 7.301271 4.787749 7.074609 5.006470 2.485603 6.147925 6.585855 5.017525 4.344822 0.000000 8.430774 6.416941 6.214406 8.226038 5.486735 7.690885 6.329949 7.835817 6.546001 7.868180 3.957175 3.442985 3.446849 7.139429 2.183514 2.182363 1.095687 5.876561 9.327725 5.898626 8.327852 7.922197 6.171098 8.443012 6.906975 5.822607 7.945122 8.723083 5.609238 7.946057 4.346826 4.339646 7.407410 8.134073 6.758118 2.517124 2.513601 0.000000 0.7406403 0.3496381 0.2939868 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9799 LenP2D= 32615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.867341964379 -712.956657928198 -0.089315963819 -713.181459768830 -0.224801840631 -713.186092100104 -0.004632331274 -713.190302802356 -0.004210702252 -713.190511288123 -0.000208485768 -713.190524615722 -0.000013327599 -713.190528630098 -0.000004014375 -713.190675325435 -0.000146695337 -713.190675704987 -0.000000379552 -713.190675655429 0.000000049558 -713.190675775570 -0.000000120141 -713.190675782197 -0.000000006628 -713.190675782343 -0.000000000146 -713.190675782376 -0.000000000033 -713.190675782416 -0.000000000040 -713.190675782 16 7.099148845101e+02 -4.217528110792e+03 1.515185212711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05817360e-01 2.21884405e-01 5.98197788e-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 8 7 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 0.006209928 0.003356701 -0.020257483 -0.001585467 -0.002934619 0.012740087 0.002555494 -0.005809115 -0.006828247 0.004540605 0.000884583 0.004272435 0.005207377 0.004306566 -0.006982963 0.000367427 -0.000034934 -0.001975779 0.004802942 0.000395332 -0.004462832 0.004934519 -0.005303480 0.004156019 -0.006959420 -0.004000115 0.002017031 0.007072083 -0.003052172 0.002138581 0.009301669 0.005005329 -0.006227976 -0.000271075 -0.001168215 -0.003172589 0.001807041 0.000440517 0.006207495 0.007411291 0.005552645 -0.011217357 -0.007301127 -0.002484109 -0.007938635 -0.002346274 0.001585551 0.009817831 -0.010054860 0.000502937 0.002242709 -0.000436857 0.002240199 0.000091769 -0.001546485 0.002788039 0.000699229 -0.001205422 -0.002600576 0.007779314 0.001440663 -0.005010556 0.002608210 -0.000583819 0.001080544 0.000581975 0.002008524 0.003150105 -0.005612906 -0.003359337 -0.003823810 0.006398246 -0.000405691 -0.001925801 -0.000785043 -0.003004784 0.000301561 0.001672524 0.001244036 0.003666080 0.003208944 0.001103472 -0.001645493 0.000073188 -0.002540877 -0.000982257 -0.003180583 -0.006985593 0.005742373 0.004777085 0.002789673 -0.000498624 -0.004957330 0.001009852 0.001701120 0.003166307 -0.000167471 0.001734378 0.000432842 0.000895250 -0.000747872 0.000463342 -0.005324843 -0.003448090 0.005676941 -0.003489804 -0.000547112 -0.003467633 -0.001665931 0.001077642 0.004680855 -0.005466705 0.000504748 0.001164399 0.020257483 0.004644220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.199000651033 -713.199048851113 -0.000048200079 -713.199048435729 0.000000415384 -713.199238837232 -0.000190401503 -713.199239254741 -0.000000417508 -713.199239207196 0.000000047545 -713.199239374859 -0.000000167663 -713.199239379728 -0.000000004870 -713.199239380208 -0.000000000480 -713.199239380290 -0.000000000082 -713.199239380267 0.000000000023 -713.199239380 11 7.094252941769e+02 -4.198034178138e+03 1.505676802637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85945 0.94206 0.92484 1.22554 1.13867 1.07535 0.44703 0.35515 0.35471 1.15935 0.83101 0.82314 0.80023 1.04299 0.90729 1.09170 0.29738 0.11379 0.35079 1.17439 0.81403 0.72387 0.58675 0.88642 0.84797 0.86071 0.09765 0.10101 0.04787 1.17435 0.81408 0.72543 0.57642 0.91732 0.85146 0.84441 0.17429 0.01974 0.01796 1.17430 0.81390 0.71671 0.66583 0.85195 0.86836 0.91116 0.00347 0.09292 0.15584 1.17430 0.81415 0.72205 0.65780 0.84489 0.91094 0.90357 0.07194 0.21195 0.18930 1.17438 0.81397 0.72582 0.60746 0.88750 0.78270 0.91181 0.08428 -0.03208 0.23452 1.17446 0.81396 0.73560 0.58875 0.87404 0.88376 0.77763 0.10918 0.13576 0.04724 1.17432 0.81417 0.72212 0.64264 0.86585 0.91431 0.86882 0.12027 0.23243 0.11935 1.17432 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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 O N 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 -0.455157 -0.417678 -0.140672 -0.115450 -0.254436 -0.500896 -0.190355 -0.140371 -0.474278 -0.467109 0.455414 -0.438424 -0.378079 -0.636699 -0.230622 -0.257457 -0.247117 0.238030 0.235893 0.220011 0.207164 0.248268 0.213239 0.195564 0.221740 0.217014 0.199357 0.224537 0.295972 0.361503 0.237067 0.221221 0.227767 0.243700 0.202811 0.225132 0.224290 0.229108 0.00000 -9.73860681e-01 1.49171739e-01 7.42341656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4753 0.3792 1.8868 3.1355 -108.0791 -99.3279 -100.5873 -3.6927 7.5920 4.1461 -5.4143 3.3368 2.0775 -3.6927 7.5920 4.1461 -98.0040 9.8966 -8.8518 7.7614 -15.1414 20.0121 -29.5378 -0.5382 -1.6036 2.6114 -3323.5664 -1344.8104 -674.9377 -1.8377 96.9113 62.5967 -26.7032 22.3372 -11.6599 -847.6179 -682.1488 -365.4788 33.8737 15.2848 15.7350 0 -713.1992394 3.083E-9 4.887E-5 -4.0253982,2.480859,1.5445391,-2.7454298,5.6444415,3.082513 C01 [X(C15H21N1O1)] -0.9738607 0.1491717 0.7423417 @ 0.000030873 0.000066944 -0.000074392 -0.000063227 0.000010339 0.000030088 0.000024843 0.000042842 -0.000032390 -0.000026330 -0.000033507 0.000033504 0.000071002 -0.000159895 -0.000075316 -0.000012990 -0.000031093 0.000058871 0.000066857 -0.000075770 0.000080172 0.000071625 0.000070414 -0.000151925 0.000084613 0.000044342 0.000006579 -0.000033295 -0.000014891 -0.000059357 -0.000003465 0.000154169 -0.000057573 0.000004944 0.000002495 0.000026639 -0.000074264 -0.000049021 0.000030279 0.000044957 0.000142744 0.000015108 -0.000019296 -0.000002818 -0.000000177 0.000070803 0.000005733 0.000017182 -0.000004469 -0.000024949 -0.000023494 0.000005546 0.000013488 0.000004021 0.000000778 0.000037582 0.000005573 -0.000047079 -0.000083944 0.000071735 -0.000026825 0.000001045 -0.000012476 0.000006881 0.000035075 -0.000067369 -0.000039938 0.000013031 -0.000006179 -0.000039159 -0.000049268 0.000072099 -0.000000153 -0.000020309 0.000002265 -0.000020391 -0.000001613 0.000055301 0.000001014 0.000058989 0.000067272 0.000016734 0.000012169 -0.000000950 -0.000058942 0.000045657 -0.000017422 0.000018142 -0.000127698 0.000032376 0.000005284 -0.000017334 -0.000028052 0.000019287 0.000021204 0.000026149 -0.000003713 -0.000012156 -0.000019684 -0.000000484 -0.000013810 -0.000030475 -0.000035695 -0.000043414 0.000005567 -0.000013219 -0.000013270 -0.000014546 0.000002145 0.000000109 0.000025306 -0.000023391 -0.000003613 0.000005690 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000290066 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15916.inp" -scrdir="/scratch/" chk=000290066-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290066 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 16 14 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 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 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 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 (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| 0.000462 0.000100 0.096010 0.023776 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.632683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.7328692413 212 492 212 63 63 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 38 38 38 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 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661620 0.000000 3.668602 3.857594 0.000000 2.465937 3.838560 2.386811 0.000000 3.156529 2.482933 1.571674 2.944259 0.000000 2.951315 4.216111 1.550441 1.547004 2.527849 0.000000 2.451962 1.489820 2.568961 2.588572 1.552652 3.013895 0.000000 1.462424 2.464091 2.922611 1.544310 2.589197 2.523103 1.568133 0.000000 4.431693 4.461204 1.560788 2.487066 2.616562 2.425766 2.996583 3.254788 0.000000 3.841743 4.443169 2.488302 1.561223 3.302154 2.428283 3.000792 2.552347 1.571935 0.000000 4.563310 3.097172 2.575983 4.365860 1.531434 3.900401 2.585560 3.968275 3.302184 4.364433 0.000000 5.417969 4.098645 3.361830 5.409357 2.540615 4.610999 3.825323 5.095981 4.347034 5.539941 1.421370 0.000000 5.399400 3.507929 3.476294 5.013524 2.601019 4.869923 3.056365 4.548149 3.608171 4.642900 1.420617 2.433196 0.000000 3.480910 1.480169 5.070912 4.647838 3.812384 5.376398 2.511179 3.173877 5.346431 5.078294 4.262805 5.346956 4.255645 0.000000 6.766743 5.156404 4.604518 6.716122 3.854364 5.951575 5.005893 6.385195 5.366214 6.670388 2.471108 1.411691 2.820244 6.231566 0.000000 6.751482 4.697231 4.689046 6.401234 3.893371 6.155428 4.443251 5.955681 4.786133 5.945010 2.467494 2.812604 1.413690 5.319949 2.439823 0.000000 7.350518 5.413103 5.159953 7.146596 4.391204 6.621607 5.262398 6.754770 5.555918 6.848808 2.861489 2.448195 2.452958 6.226006 1.414476 1.413104 0.000000 4.559285 4.653212 1.105143 3.393854 2.186510 2.228267 3.510721 3.982797 2.220088 3.424101 2.698678 3.037144 3.702581 5.950156 4.174172 4.682083 4.883460 0.000000 2.713524 4.613673 3.394689 1.104143 3.992988 2.223256 3.529295 2.165075 3.428318 2.231823 5.449928 6.452263 6.105370 5.278231 7.783300 7.498211 8.246468 4.315770 0.000000 2.879327 2.604915 2.153298 3.306149 1.110949 2.629421 2.153399 2.862991 3.513716 4.058493 2.142747 2.616782 3.430439 4.073975 4.013891 4.586344 4.826448 2.530100 4.208137 0.000000 3.901544 5.317642 2.202569 2.196883 3.501537 1.106999 4.069128 3.490508 2.748366 2.752734 4.733167 5.326606 5.667050 6.447426 6.602984 6.882273 7.294694 2.527662 2.523825 3.610112 0.000000 2.554822 4.120334 2.234406 2.209125 2.707444 1.103161 3.239227 2.711270 3.429867 3.421790 4.112939 4.618103 5.268650 5.376890 6.013398 6.527948 6.850424 2.710955 2.666361 2.338457 1.797966 0.000000 3.377311 2.156337 2.922652 2.947954 2.190999 3.594916 1.113342 2.179308 2.775041 2.783842 2.791448 4.189047 2.737611 2.650905 5.184688 4.097556 5.154098 3.860693 3.891807 3.078200 4.527142 4.077170 0.000000 2.113682 2.828541 3.857580 2.172517 3.515817 3.485263 2.188439 1.114538 3.832138 2.820957 4.739244 5.973620 5.056423 2.989216 7.185472 6.440799 7.391596 4.951957 2.472007 3.896563 4.337050 3.758605 2.381448 0.000000 5.350209 5.541542 2.192724 3.220434 3.518959 2.912814 4.085667 4.245902 1.105380 2.214744 4.044959 4.880476 4.336094 6.450601 5.787615 5.336248 5.990725 2.403378 3.989052 4.320057 2.815983 3.954277 3.862811 4.817343 0.000000 4.932987 4.350163 2.228860 3.285981 2.740519 3.381389 3.000518 3.665607 1.105041 2.245961 2.967457 4.129231 2.849786 5.086818 4.951372 3.944891 4.880454 2.771022 4.273609 3.802960 3.828148 4.285841 2.452947 4.098976 1.771860 0.000000 4.076560 4.294738 3.270513 2.225587 3.691974 3.374881 2.980981 2.647618 2.241486 1.106882 4.606222 5.922062 4.599205 4.616404 6.967706 5.882020 6.956238 4.255371 2.786857 4.544336 3.831053 4.263303 2.442467 2.508202 2.977087 2.424631 0.000000 4.631514 5.522105 3.237546 2.200836 4.300585 2.935551 4.092649 3.462679 2.217017 1.104962 5.342114 6.440783 5.612144 6.116528 7.547113 6.852720 7.732354 4.001062 2.427213 4.992512 2.845765 3.963758 3.867955 3.630496 2.346746 2.967423 1.775034 0.000000 3.443841 1.028670 4.046949 4.555100 2.500435 4.651565 2.092434 3.330865 4.790633 5.075326 2.641519 3.423844 3.084926 2.092627 4.356035 4.091398 4.642524 4.643445 5.417580 2.521385 5.739665 4.499623 2.675306 3.815545 5.818583 4.572285 4.998563 6.170568 0.000000 1.012710 1.943902 3.973447 3.237157 3.055537 3.592766 2.295473 1.949193 4.822644 4.441004 4.254213 5.052480 5.058249 2.810704 6.332901 6.336602 6.894666 4.803251 3.655378 2.686573 4.629941 3.143575 3.286401 2.506676 5.813353 5.143048 4.557178 5.349743 2.653510 0.000000 5.228787 4.363143 3.387083 5.389184 2.715519 4.372844 4.117663 5.156782 4.657145 5.765545 2.176309 1.097763 3.428512 5.743755 2.174619 3.910344 3.440223 2.934064 6.348320 2.370222 5.032505 4.166194 4.708145 6.144536 5.135478 4.688403 6.294290 6.612943 3.747803 4.911503 0.000000 5.214957 3.335610 3.607345 4.679626 2.835337 4.869139 2.763813 4.165903 3.367618 4.138898 2.186606 3.434650 1.096143 3.793465 3.916168 2.166939 3.436691 4.091516 5.726262 3.811008 5.677629 5.389834 2.081718 4.460964 4.191258 2.479318 3.867295 5.111471 3.191037 4.940566 4.345135 0.000000 4.106554 2.121500 5.949240 5.615796 4.572066 6.242211 3.447621 4.101478 6.361413 6.150181 4.876812 5.773016 4.893690 1.103801 6.554498 5.790280 6.567885 6.753879 6.204422 4.651237 7.334973 6.101090 3.692973 3.955805 7.462264 6.089226 5.717749 7.191805 2.387206 3.273137 6.125399 4.568127 0.000000 3.172971 2.126434 5.319585 4.375364 4.281171 5.347441 2.806958 2.896569 5.487207 4.898937 5.011218 6.159491 5.069940 1.104136 7.150482 6.232412 7.188246 6.302371 4.802698 4.525964 6.367187 5.363270 2.944656 2.395573 6.580038 5.365202 4.372919 5.844342 2.989608 2.710938 6.471904 4.493585 1.780853 0.000000 4.326516 2.177192 5.263514 5.006494 4.076517 5.789643 2.815448 3.689515 5.272849 5.095913 4.259823 5.441090 3.884439 1.114189 6.162403 4.836891 5.909755 6.124483 5.713835 4.581321 6.817090 5.971929 2.503196 3.400451 6.348818 4.804135 4.474451 6.123023 2.575348 3.770191 6.026664 3.238306 1.800066 1.793308 0.000000 7.512577 6.030001 5.384780 7.555696 4.716463 6.647807 5.950015 7.265633 6.260965 7.593440 3.458935 2.176281 3.916216 7.148930 1.096010 3.435701 2.180561 4.809044 8.593094 4.693071 7.231040 6.605341 6.218493 8.122341 6.594743 5.930943 7.965771 8.432590 5.184645 7.066485 2.500142 5.012152 7.386617 8.075838 7.149336 0.000000 7.490075 5.322506 5.513684 7.053343 4.774405 6.971398 5.094468 6.585841 5.358562 6.432218 3.455241 3.908732 2.176038 5.690758 3.435104 1.096153 2.177917 5.580150 8.130401 5.550469 7.681339 7.425554 4.551342 6.923062 5.877518 4.385328 6.214601 7.301272 4.787750 7.074610 5.006470 2.485604 6.147926 6.585855 5.017526 4.344823 0.000000 8.430774 6.416940 6.214405 8.226038 5.486734 7.690885 6.329948 7.835816 6.546001 7.868179 3.957175 3.442984 3.446849 7.139429 2.183514 2.182363 1.095687 5.876561 9.327724 5.898626 8.327852 7.922197 6.171098 8.443011 6.906975 5.822607 7.945122 8.723083 5.609238 7.946057 4.346825 4.339646 7.407410 8.134073 6.758117 2.517125 2.513601 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,6,11,3,4,5,7,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:38ONCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s2s5;s1s4s7;s3;s4s9;s5;s11;s11;s2;s12;s13;s15s16;s3;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s2;s1;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7406403 0.3496381 0.2939868 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= 10440 NPrTT= 52423 LenC2= 9799 LenP2D= 32615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.894206279494 -712.977858138820 -0.083651859326 -713.188640979044 -0.210782840224 -713.193597846283 -0.004956867239 -713.198800629262 -0.005202782979 -713.199081600003 -0.000280970741 -713.199093351073 -0.000011751070 -713.199097588617 -0.000004237543 -713.199267744591 -0.000170155975 -713.199268232030 -0.000000487439 -713.199268157614 0.000000074416 -713.199268320055 -0.000000162441 -713.199268329440 -0.000000009385 -713.199268329835 -0.000000000395 -713.199268329903 -0.000000000068 -713.199268329917 -0.000000000014 -713.199268330 16 7.094251517489e+02 -4.198034083938e+03 1.505676794618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.65D+02 8.84D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 4.38D+01 1.48D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.63D-01 7.46D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.02D-05 7.18D-04. 60 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 9.15D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.97D-13 6.37D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 6.14D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.980 -2.791 136.817 -0.051 7.897 147.639 323.886 -1.857 209.061 -4.912 23.448 298.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3011S 2018-04-12T19:20:23.000+02:00 -18.72306 -13.99733 -9.93129 -9.92917 -9.91892 -9.91652 -9.90935 -9.90904 -9.90809 -9.90709 -9.90676 -9.90581 -9.89780 -9.88956 -9.88726 -9.88607 -9.87658 -0.90195 -0.82806 -0.78223 -0.76589 -0.70705 -0.67663 -0.66580 -0.65448 -0.63206 -0.60105 -0.57814 -0.54953 -0.53742 -0.52321 -0.49321 -0.46846 -0.46601 -0.44678 -0.43397 -0.42104 -0.41323 -0.40902 -0.40064 -0.39215 -0.38405 -0.37472 -0.37027 -0.35745 -0.35463 -0.34351 -0.33143 -0.32453 -0.32091 -0.30871 -0.29901 -0.28822 -0.28641 -0.28140 -0.27354 -0.27152 -0.26229 -0.24309 -0.22898 -0.21971 -0.19547 -0.18610 -0.04159 -0.04051 0.05643 0.07323 0.08467 0.08738 0.09160 0.09669 0.10284 0.10989 0.12182 0.12450 0.12924 0.13154 0.13402 0.13610 0.13931 0.14747 0.15302 0.15889 0.16252 0.16385 0.17024 0.18151 0.18736 0.19300 0.19917 0.20205 0.20862 0.21910 0.21946 0.22663 0.23514 0.23660 0.24962 0.25955 0.26209 0.26569 0.27573 0.28152 0.28479 0.28662 0.29784 0.30324 0.31399 0.32352 0.33399 0.33815 0.34282 0.34698 0.35293 0.36843 0.37571 0.38259 0.39192 0.39749 0.39917 0.40907 0.41159 0.41664 0.42470 0.43614 0.44156 0.45057 0.45439 0.45980 0.47121 0.47332 0.49620 0.50180 0.50721 0.51544 0.52173 0.53605 0.54505 0.56545 0.57630 0.58616 0.59939 0.61866 0.62238 0.62987 0.63996 0.66463 0.67537 0.68876 0.70581 0.71586 0.77751 0.80314 0.80927 0.82585 0.86137 0.87882 0.89798 0.92142 0.92894 0.93835 0.94835 0.96099 0.98092 0.99236 1.00262 1.03066 1.03737 1.04817 1.06657 1.07274 1.08567 1.09651 1.10538 1.12151 1.13108 1.14611 1.16425 1.17142 1.17491 1.19510 1.21472 1.23038 1.24439 1.26622 1.28522 1.34115 1.35777 1.42002 1.42704 1.47481 1.50753 1.55269 1.62324 1.80255 22.33565 22.48437 22.55340 22.55357 22.56392 22.60406 22.62459 22.64214 22.66363 22.68391 22.69584 22.69930 22.70178 22.74791 22.78423 31.52667 41.58529 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 O N 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 -0.455161 -0.417723 -0.140575 -0.115170 -0.254542 -0.501191 -0.190451 -0.140318 -0.474272 -0.467133 0.455262 -0.438238 -0.377985 -0.636735 -0.230647 -0.257511 -0.247087 0.238028 0.235851 0.220071 0.207180 0.248351 0.213320 0.195494 0.221744 0.217031 0.199366 0.224541 0.295985 0.361497 0.237031 0.221174 0.227780 0.243689 0.202813 0.225126 0.224306 0.229097 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 O N C C C C C C C C C C C C C C C -0.093664 -0.121737 0.097453 0.120682 -0.034471 -0.045660 0.022869 0.055176 -0.035497 -0.043226 0.455262 -0.201207 -0.156812 0.037547 -0.005521 -0.033205 -0.017989 0.00000 -9.94663524e-01 1.40961018e-01 7.15808564e-01 1.98980193e+02 -2.79065299e+00 1.36816630e+02 -5.13769728e-02 7.89677759e+00 1.47638708e+02 -13.8894 0.0003 0.0007 0.0009 11.3190 16.0160 30.5736 57.3772 74.6430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1680 56.9956 74.5712 95.8865 121.5522 160.9137 184.2063 204.7989 226.2921 242.6045 284.4739 297.0487 309.7873 355.8477 398.7471 403.1942 439.7099 501.7422 515.5562 534.4012 599.0846 617.7665 654.1095 707.1094 710.8337 728.6206 744.6472 759.3594 769.3810 787.1593 836.1299 847.3332 854.6118 865.3290 889.9009 896.2409 922.1087 956.9106 961.0753 976.6470 981.1935 989.6464 995.1315 1004.3710 1016.4037 1028.7553 1036.4586 1047.0201 1073.4500 1080.4223 1085.8982 1110.8355 1130.4728 1147.3884 1163.7215 1170.9273 1172.7445 1189.4219 1192.9869 1194.1114 1211.6723 1226.0554 1231.7947 1269.6803 1279.1136 1284.6584 1291.3283 1302.3594 1313.1741 1316.9411 1327.0891 1337.8353 1343.8003 1369.7462 1384.2057 1404.5045 1437.3310 1439.6433 1448.2445 1464.2378 1472.4982 1473.1341 1481.9724 1490.2030 1492.8093 1588.5803 1611.2480 2899.8093 2911.6246 2923.1659 2967.5483 2989.6907 2996.5516 3004.5084 3028.2358 3035.1976 3038.0109 3046.9896 3066.6320 3077.8571 3085.9012 3112.2441 3118.5531 3132.9489 3142.5430 3161.7770 3196.6631 3451.3806 3.6866 4.3130 3.2751 3.5096 2.5739 3.2931 1.3216 2.7158 3.2006 3.6707 3.0218 3.3007 3.3795 2.7416 3.6758 2.8574 2.7836 3.3095 2.8026 3.1770 4.8590 6.0380 2.6032 1.7748 2.0088 3.3365 2.5392 1.3000 1.7263 1.6387 2.9791 2.6230 1.2602 3.5354 2.6911 2.1951 1.5429 2.3535 1.9047 1.4208 1.9186 5.9622 1.3147 2.3878 2.2950 2.1944 2.5913 1.9185 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