Gaussian 09 GINC-KIMIK2069 CBGUSER 000279096 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 390.00999999999976 0 1 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30038.inp" -scrdir="/scratch/" chk=000279096.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 000279096 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 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 9 12 15 14 16 39 16 20 18 20 10 13 25 11 26 27 12 28 29 30 31 14 32 33 34 35 36 37 38 17 18 19 21 22 40 24 23 41 23 42 1.723 1.7635 1.7621 1.7524 1.5079 1.501 1.4922 1.4906 1.3693 1.0154 1.3715 1.3775 1.3927 1.3404 1.5514 1.5445 1.115 1.5383 1.1029 1.1018 1.5445 1.102 1.1026 1.1109 1.1043 1.5275 1.1095 1.111 1.1182 1.1161 1.1023 1.1009 1.1 1.4587 1.4269 1.4213 1.4289 1.3761 1.0909 1.5192 1.3727 1.094 1.421 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 14 14 16 16 18 5 5 5 10 10 13 9 9 9 11 11 26 10 10 10 12 12 28 5 5 5 11 11 30 9 9 9 14 14 32 6 6 6 13 13 34 5 5 5 36 36 37 6 6 7 16 16 18 8 8 17 17 17 22 7 7 8 18 18 23 19 19 23 1 1 21 2 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 12 15 15 16 39 39 20 20 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 7 17 17 18 19 19 17 21 21 22 40 40 8 24 24 23 41 41 23 42 42 21 22 22 3 4 20 4 20 20 105.7573 111.8094 111.8209 121.9858 117.4867 120.5272 117.1154 116.8068 107.4177 106.9571 110.7578 112.2422 110.2049 109.2108 106.2917 110.4527 111.8474 110.9444 111.4962 105.8897 105.9897 111.4656 110.9889 111.09 111.1302 106.264 108.2652 106.5092 112.1825 110.8124 112.1427 106.7958 112.745 109.7392 109.3341 109.3462 111.3442 103.9646 110.3162 109.4087 108.7174 111.5249 110.985 105.7534 108.7826 109.1896 114.8413 106.9273 108.2852 108.5277 117.6564 121.3862 120.9574 116.3619 124.5773 119.0607 121.8307 118.2166 119.9527 120.8153 119.4484 119.7362 126.9273 114.1786 118.8941 118.4429 118.7979 122.7593 119.0986 121.4187 119.4827 119.5915 117.7787 122.6298 108.2452 107.8755 109.7197 107.9422 109.8346 113.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 9 9 9 15 15 15 9 9 9 12 12 12 16 16 16 39 39 39 14 14 39 39 20 20 16 16 20 20 18 18 5 5 5 13 13 13 25 25 25 5 5 5 10 10 10 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 6 6 7 7 16 16 19 19 16 16 18 18 8 8 17 17 17 17 40 40 7 7 7 8 8 8 18 18 41 41 19 19 42 42 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 20 20 18 18 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 10 13 25 10 13 25 11 30 31 11 30 31 36 37 38 36 37 38 13 34 35 13 34 35 7 17 7 17 6 17 8 24 17 21 7 24 11 26 27 11 26 27 11 26 27 14 32 33 14 32 33 14 32 33 12 28 29 12 28 29 12 28 29 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 18 19 18 19 8 21 8 21 22 40 22 40 23 41 23 41 23 42 23 42 2 3 4 2 3 4 1 22 1 22 1 21 1 21 -24.8494 95.8412 -145.2479 97.0823 -142.2272 -23.3163 24.3256 -94.8883 148.6036 -97.5987 143.1875 26.6794 178.6872 62.3284 -59.8043 -62.9341 -179.293 58.5743 165.6942 42.6517 -72.3917 -14.4846 -137.5271 107.4294 -0.0915 179.9142 -179.9073 0.0983 -179.7426 0.2518 -0.1758 179.8236 0.0948 -179.9378 0.001 -179.9984 16.006 -104.423 137.9093 -101.2869 138.2841 20.6164 136.7541 16.3251 -101.3426 161.1943 -76.6606 36.7683 -81.2383 40.9068 154.3357 41.2854 163.4305 -83.1407 -1.1043 119.8859 -121.8733 119.0064 -120.0034 -1.7626 -123.2308 -2.2406 116.0002 -14.302 102.1591 -138.6039 -135.5346 -19.0735 100.1636 106.3755 -137.1635 -17.9264 -76.618 45.1808 162.8177 161.0158 -77.1854 40.4516 46.6979 168.4967 -73.8664 179.8294 -0.2405 -0.1648 179.7653 -0.0154 -179.9822 -179.9495 0.0836 179.9977 -0.0572 -0.074 179.8712 179.9918 0.0266 -0.0401 179.9947 0.0206 179.96 -179.9244 0.015 -59.6271 59.2448 179.8921 120.3723 -120.7557 -0.1085 179.988 -0.0147 -0.0483 179.949 -179.9776 0.0251 0.0818 -179.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94082 LenC2= 15121 LenP2D= 44951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00233 0.00265 0.00378 0.00455 0.00482 0.00597 0.00886 0.01213 0.01585 0.01648 0.01774 0.01914 0.01921 0.01979 0.02079 0.02104 0.02144 0.02155 0.02184 0.02304 0.02546 0.03080 0.03354 0.03670 0.03860 0.04182 0.04497 0.04641 0.04949 0.05058 0.05329 0.05403 0.05702 0.05825 0.06146 0.06571 0.06895 0.07026 0.07308 0.07390 0.08286 0.08459 0.09543 0.09862 0.10007 0.10538 0.11899 0.12574 0.12983 0.13565 0.15742 0.15859 0.15968 0.16003 0.16088 0.16501 0.16540 0.16763 0.18896 0.19708 0.20335 0.20836 0.22465 0.22690 0.23183 0.23581 0.23962 0.24485 0.24840 0.24988 0.25041 0.25243 0.25431 0.26178 0.26500 0.26808 0.27304 0.28124 0.28624 0.29146 0.30027 0.30806 0.31513 0.31564 0.31993 0.32180 0.32404 0.32512 0.32682 0.32752 0.32937 0.33256 0.33442 0.33508 0.33585 0.33609 0.33636 0.33652 0.33954 0.34248 0.34387 0.34747 0.34791 0.35049 0.35709 0.36680 0.38054 0.39369 0.39785 0.41460 0.42523 0.45193 0.46060 0.48038 0.49352 0.49977 0.51451 0.53202 0.56131 RFO step: Lambda=-2.24208402D-09. 1 2 0.00063248 0.00000037 0.00000176 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.43557 3.55677 3.52902 3.47734 2.82031 2.80952 2.78113 2.79378 2.58912 1.92781 2.56664 2.58632 2.63656 2.53092 2.94014 2.91238 2.12383 2.95333 2.08332 2.08907 2.92654 2.08481 2.08569 2.08809 2.11896 2.91979 2.09212 2.09773 2.08058 2.09424 2.08735 2.08693 2.11930 2.76739 2.72622 2.69213 2.69717 2.64784 2.07192 2.89911 2.63341 2.06436 2.68669 2.06611 1.84019 2.01555 1.97910 2.17646 2.04155 2.06515 2.05571 2.01459 1.80604 1.95478 1.91886 1.98376 1.90120 1.89718 1.84121 1.94079 1.91813 1.96535 1.92595 1.87296 1.82643 1.92654 1.96018 1.92710 1.94448 1.87969 1.81530 1.92762 1.94226 1.97621 1.92238 1.88083 1.98217 1.88968 1.92819 1.89271 1.90823 1.85835 1.96448 1.86253 1.89688 1.94417 1.91150 1.88160 1.91090 1.93296 1.97209 1.87369 1.88229 1.88866 2.06203 2.11699 2.10416 2.02251 2.18332 2.07735 2.13459 2.05742 2.09118 2.11119 2.11662 2.05537 2.23475 1.98992 2.05834 2.07730 2.06577 2.14012 2.07481 2.11230 2.09608 2.08595 2.06269 2.13455 1.88567 1.89017 1.89481 1.89463 1.92177 1.97463 0.69013 2.83368 -1.33834 2.88937 -1.25026 0.86091 -0.71394 -2.83959 1.35537 -2.93545 1.22208 -0.86615 -3.12151 1.09884 -1.02329 -0.99515 -3.05799 1.10306 2.16274 0.02490 -1.99997 -0.98730 -3.12514 1.13318 -0.02331 3.11529 3.12684 -0.01775 3.12655 -0.01207 0.00557 3.12655 -0.00535 3.13767 0.00327 -3.11702 -0.39252 -2.52825 1.68363 -2.51674 1.63071 -0.44059 1.64840 -0.48733 -2.55863 3.13288 -1.04719 0.98154 -1.11107 0.99205 3.02078 1.00921 3.11233 -1.14212 -0.02809 2.04531 -2.13999 2.09178 -2.11800 -0.02012 -2.09904 -0.02563 2.07225 0.44162 2.53469 -1.64126 -1.63141 0.46166 2.56889 2.56388 -1.62624 0.48099 -1.18605 0.90512 2.98499 2.99572 -1.19629 0.88358 0.97617 3.06735 -1.13596 -3.12868 0.01074 0.00985 -3.13392 -0.00083 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00051 0.00043 0.00052 0.00044 0.00036 0.00045 0.00040 0.00031 0.00041 0.00042 0.00034 0.00043 -0.00005 -0.00005 -0.00007 -0.00010 -0.00011 -0.00013 -0.00025 -0.00028 -0.00027 -0.00017 -0.00020 -0.00019 0.00014 0.00014 0.00006 0.00006 -0.00011 -0.00011 -0.00016 -0.00018 -0.00002 -0.00004 0.00022 0.00024 -0.00121 -0.00123 -0.00130 -0.00114 -0.00116 -0.00123 -0.00121 -0.00123 -0.00130 0.00022 0.00022 0.00022 0.00008 0.00008 0.00008 0.00014 0.00014 0.00014 0.00143 0.00160 0.00153 0.00151 0.00168 0.00161 0.00158 0.00176 0.00168 -0.00113 -0.00106 -0.00113 -0.00123 -0.00115 -0.00123 -0.00124 -0.00117 -0.00124 -0.00024 -0.00020 -0.00022 -0.00023 -0.00019 -0.00021 -0.00022 -0.00019 -0.00020 0.00027 0.00024 0.00027 0.00024 -0.00021 -0.00019 -0.00018 -0.00017 0.00015 0.00020 0.00012 0.00018 0.00010 0.00006 0.00009 0.00004 0.00000 0.00002 -0.00005 -0.00004 -0.00018 -0.00018 -0.00020 -0.00020 -0.00020 -0.00022 0.00000 0.00004 0.00005 0.00009 -0.00005 -0.00009 -0.00006 -0.00010 3.43558 3.55669 3.52910 3.47730 2.82030 2.80956 2.78115 2.79378 2.58911 1.92781 2.56665 2.58632 2.63655 2.53092 2.94007 2.91237 2.12383 2.95336 2.08332 2.08907 2.92661 2.08480 2.08568 2.08809 2.11895 2.91979 2.09212 2.09773 2.08057 2.09423 2.08735 2.08693 2.11930 2.76739 2.72621 2.69213 2.69717 2.64784 2.07192 2.89912 2.63340 2.06436 2.68669 2.06611 1.84017 2.01557 1.97905 2.17648 2.04153 2.06515 2.05570 2.01459 1.80593 1.95479 1.91889 1.98375 1.90123 1.89722 1.84116 1.94088 1.91803 1.96535 1.92595 1.87303 1.82649 1.92654 1.96009 1.92721 1.94441 1.87968 1.81542 1.92760 1.94221 1.97623 1.92235 1.88078 1.98218 1.88966 1.92821 1.89271 1.90821 1.85835 1.96448 1.86255 1.89687 1.94419 1.91149 1.88158 1.91090 1.93297 1.97207 1.87369 1.88229 1.88868 2.06203 2.11699 2.10416 2.02252 2.18332 2.07735 2.13458 2.05742 2.09118 2.11119 2.11662 2.05537 2.23475 1.98995 2.05831 2.07730 2.06577 2.14012 2.07480 2.11230 2.09608 2.08595 2.06268 2.13455 1.88566 1.89021 1.89478 1.89460 1.92179 1.97463 0.69064 2.83411 -1.33782 2.88982 -1.24990 0.86136 -0.71353 -2.83928 1.35578 -2.93503 1.22241 -0.86571 -3.12156 1.09879 -1.02336 -0.99525 -3.05810 1.10294 2.16249 0.02462 -2.00024 -0.98747 -3.12535 1.13299 -0.02316 3.11543 3.12690 -0.01768 3.12645 -0.01217 0.00541 3.12637 -0.00536 3.13764 0.00349 -3.11677 -0.39373 -2.52948 1.68233 -2.51788 1.62955 -0.44182 1.64719 -0.48856 -2.55994 3.13310 -1.04697 0.98176 -1.11099 0.99212 3.02086 1.00935 3.11247 -1.14198 -0.02667 2.04691 -2.13846 2.09329 -2.11632 -0.01851 -2.09745 -0.02388 2.07393 0.44049 2.53362 -1.64240 -1.63263 0.46050 2.56767 2.56264 -1.62741 0.47975 -1.18629 0.90492 2.98477 2.99550 -1.19648 0.88338 0.97595 3.06716 -1.13616 -3.12841 0.01098 0.01012 -3.13368 -0.00104 3.13912 -3.14057 -0.00041 -3.13929 0.00210 0.00003 3.14143 3.14036 -0.00114 0.00013 -3.14136 0.00060 3.14159 -3.14080 0.00019 -1.14644 0.91462 3.03806 1.97676 -2.24537 -0.12193 -3.13985 0.00053 0.00164 -3.14117 3.13950 -0.00090 -0.00150 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003684 0.000633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720348e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 9 12 15 14 16 39 16 20 18 20 10 13 25 11 26 27 12 28 29 30 31 14 32 33 34 35 36 37 38 17 18 19 21 22 40 24 23 41 23 42 1.818 1.8822 1.8675 1.8401 1.4924 1.4867 1.4717 1.4784 1.3701 1.0202 1.3582 1.3686 1.3952 1.3393 1.5559 1.5412 1.1239 1.5628 1.1024 1.1055 1.5487 1.1032 1.1037 1.105 1.1213 1.5451 1.1071 1.1101 1.101 1.1082 1.1046 1.1044 1.1215 1.4644 1.4427 1.4246 1.4273 1.4012 1.0964 1.5341 1.3935 1.0924 1.4217 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 14 14 16 16 18 5 5 5 10 10 13 9 9 9 11 11 26 10 10 10 12 12 28 5 5 5 11 11 30 9 9 9 14 14 32 6 6 6 13 13 34 5 5 5 36 36 37 6 6 7 16 16 18 8 8 17 17 17 22 7 7 8 18 18 23 19 19 23 1 1 21 2 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 12 15 15 16 39 39 20 20 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 7 17 17 18 19 19 17 21 21 22 40 40 8 24 24 23 41 41 23 42 42 21 22 22 3 4 20 4 20 20 105.4352 115.4825 113.394 124.702 116.9719 118.3244 117.7832 115.4276 103.4787 112.0005 109.9426 113.6613 108.9306 108.7002 105.4937 111.199 109.901 112.6062 110.349 107.3129 104.6465 110.3829 112.3102 110.4145 111.4106 107.6985 104.0091 110.4444 111.2831 113.2288 110.1445 107.7637 113.5699 108.2707 110.4772 108.444 109.3333 106.4756 112.5567 106.7152 108.6833 111.393 109.5207 107.8076 109.4868 110.7507 112.9925 107.3544 107.847 108.2123 118.1455 121.2947 120.5596 115.8815 125.0952 119.0232 122.3028 117.8815 119.8157 120.9625 121.2736 117.7639 128.0416 114.0143 117.9342 119.0205 118.3599 122.6196 118.8776 121.026 120.0964 119.5163 118.1832 122.3004 108.0407 108.2989 108.5643 108.5544 110.109 113.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 15 15 15 9 9 9 15 15 15 9 9 9 12 12 12 16 16 16 39 39 39 14 14 39 39 20 20 16 16 20 20 18 18 5 5 5 13 13 13 25 25 25 5 5 5 10 10 10 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 6 6 7 7 16 16 19 19 16 16 18 18 8 8 17 17 17 17 40 40 7 7 7 8 8 8 18 18 41 41 19 19 42 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 20 20 18 18 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 10 13 25 10 13 25 11 30 31 11 30 31 36 37 38 36 37 38 13 34 35 13 34 35 7 17 7 17 6 17 8 24 17 21 7 24 11 26 27 11 26 27 11 26 27 14 32 33 14 32 33 14 32 33 12 28 29 12 28 29 12 28 29 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 18 19 18 19 8 21 8 21 22 40 22 40 23 41 23 41 23 42 23 42 2 3 4 2 3 4 1 22 1 22 1 21 1 39.5415 162.358 -76.681 165.549 -71.6345 49.3264 -40.9055 -162.6968 77.6568 -168.1889 70.0199 -49.6265 -178.8493 62.9589 -58.6305 -57.018 -175.2097 63.2009 123.916 1.4267 -114.5896 -56.5682 -179.0574 64.9263 -1.3354 178.4931 179.1548 -1.0167 179.1383 -0.6915 0.3191 179.1382 -0.3063 179.7753 0.1872 -178.5918 -22.4899 -144.8582 96.465 -144.1988 93.4329 -25.2439 94.4464 -27.9219 -146.5987 179.5006 -59.9997 56.2382 -63.6596 56.8401 173.0779 57.8238 178.3234 -65.4387 -1.6097 117.1876 -122.6125 119.85 -121.3527 -1.1527 -120.266 -1.4688 118.7312 25.3032 145.2268 -94.0375 -93.4726 26.451 147.1867 146.8996 -93.1768 27.5589 -67.9558 51.8597 171.0275 171.6423 -68.5421 50.6257 55.9307 175.7463 -65.0859 -179.26 0.6153 0.5644 -179.5604 -0.0475 179.8694 -179.9308 -0.0139 -179.8767 0.1086 -0.005 179.9803 179.9233 -0.0684 0.0028 -179.989 0.0341 179.9988 -179.9517 0.013 -65.676 52.4143 174.0795 113.2713 -128.6384 -6.9732 -179.9003 0.0277 0.0911 -179.981 179.8825 -0.0463 -0.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.00999999999976 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.629885 0.000000 8.634441 2.856718 0.000000 7.556011 2.842180 2.842218 0.000000 10.045302 8.075821 8.762268 10.074795 0.000000 6.835844 5.135537 5.138293 6.301293 4.281850 0.000000 6.733586 3.065898 3.063627 3.988155 6.240666 2.345047 0.000000 5.100986 3.705598 3.709190 2.887522 8.207429 4.180260 2.431610 0.000000 9.336578 6.570979 7.338799 8.623377 1.507860 3.168959 4.860681 6.917252 0.000000 10.434460 6.330368 7.438933 8.743557 2.465939 4.221548 5.343135 7.485557 1.551377 0.000000 11.737271 7.778469 8.794082 10.242009 2.468156 5.499056 6.810435 8.993412 2.472263 1.538299 0.000000 11.494643 8.663858 9.398890 10.899208 1.500996 5.427146 7.176081 9.307007 2.399142 2.461898 1.544538 0.000000 9.151749 6.358026 6.517053 8.173980 2.453083 2.477118 4.274726 6.492265 1.544508 2.570262 3.412097 3.209593 0.000000 8.301357 5.034704 5.034955 6.681200 3.813257 1.490624 2.795908 5.097525 2.557901 3.292560 4.504812 4.621898 1.527451 0.000000 9.817082 8.670109 9.637115 10.600072 1.492183 4.948857 6.887783 8.566337 2.484369 3.316605 3.325328 2.478843 3.694743 4.836769 0.000000 5.974352 4.320407 4.322048 5.077318 5.528183 1.369270 1.371490 2.811871 4.318321 5.164352 6.571342 6.665983 3.763869 2.501840 6.049374 0.000000 4.517770 5.118967 5.121809 5.246502 6.369054 2.466380 2.463101 2.464116 5.330061 6.313519 7.696801 7.657550 4.922323 3.849122 6.629391 1.458669 0.000000 4.002740 4.811921 4.815443 4.273881 7.685540 3.722938 2.799652 1.392680 6.555697 7.371855 8.826795 8.929182 6.176508 4.951942 7.910433 2.451997 1.426925 0.000000 3.975680 6.486162 6.488532 6.600578 6.249072 2.978402 3.785612 3.743839 5.501499 6.712330 7.957994 7.664588 5.192368 4.468963 6.309187 2.549693 1.421291 2.454873 0.000000 6.294167 2.688146 2.688809 2.732524 7.531898 3.590413 1.377502 1.340376 6.147139 6.555961 8.058228 8.489730 5.646155 4.173373 8.066151 2.345348 2.749790 2.328064 4.169706 0.000000 2.681226 6.002573 6.006784 5.022250 8.705627 4.933695 4.228200 2.421353 7.693675 8.590734 10.018912 10.030399 7.389560 6.265527 8.763152 3.774950 2.472602 1.428870 2.830715 3.629402 0.000000 2.696297 7.376323 7.379413 7.084876 7.426864 4.352405 4.894795 4.212464 6.773133 7.986243 9.217484 8.880297 6.542041 5.842971 7.314934 3.795265 2.432570 2.820078 1.376060 4.980259 2.450915 0.000000 1.723005 7.141891 7.145868 6.377270 8.564708 5.146180 5.046400 3.665936 7.753938 8.824707 10.159114 9.978695 7.509572 6.597945 8.478042 4.251365 2.795262 2.407148 2.411327 4.735105 1.372704 1.420966 0.000000 7.563887 1.763532 1.762093 1.752363 8.448750 4.776496 2.433078 2.464254 6.985891 7.103004 8.581535 9.221919 6.477101 4.985439 9.083528 3.699289 4.268146 3.731570 5.688620 1.519229 4.885487 6.471155 6.106173 0.000000 8.409800 6.187402 7.153913 8.099461 2.169962 2.776368 4.414103 6.220938 1.115039 2.201134 3.336706 3.314851 2.182240 2.669035 2.528305 3.745920 4.577558 5.771289 4.705240 5.597251 6.832150 5.916571 6.861819 6.559463 0.000000 10.283064 6.085370 7.595033 8.566216 3.095375 4.566407 5.433697 7.372793 2.195172 1.102853 2.189870 3.210718 3.416757 3.870666 3.499732 5.306299 6.346407 7.291889 6.775823 6.510794 8.455927 7.971804 8.721670 7.026699 2.340601 0.000000 10.604175 5.665155 6.649865 8.151639 3.334810 4.158110 4.914861 7.178493 2.212011 1.101819 2.196030 3.244846 2.614408 2.980886 4.349697 4.990267 6.285630 7.245881 6.885687 6.113248 8.555528 8.205011 8.938373 6.476490 2.840417 1.759452 0.000000 12.497394 7.957401 8.811282 10.478972 3.316039 6.000888 7.156301 9.449019 3.231118 2.195791 1.102010 2.196580 3.784106 4.807862 4.347940 7.063306 8.296919 9.394054 8.660178 8.410560 10.653845 9.965711 10.874140 8.789544 4.192029 2.936845 2.345664 0.000000 12.239614 8.233752 9.529492 10.784611 3.120225 6.303887 7.517266 9.591846 3.241204 2.190222 1.102576 2.197514 4.399236 5.413889 3.541282 7.295520 8.351942 9.432099 8.590888 8.694716 10.578980 9.793022 10.708760 9.184730 3.886650 2.327672 2.915034 1.763712 0.000000 11.876128 8.992338 9.412377 11.155435 2.105923 5.587218 7.376403 9.600427 2.908570 3.081545 2.199805 1.110946 3.182106 4.655767 3.322557 6.888882 7.941427 9.241264 7.960613 8.733532 10.377856 9.211641 10.334020 9.436581 3.945732 4.017829 3.583182 2.360792 3.026997 0.000000 12.143044 9.628355 10.472998 11.887206 2.173521 6.378896 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6.396172 6.299195 6.895246 4.442793 2.761669 3.339564 2.435895 4.607097 5.138383 4.995120 5.871943 2.647515 3.122172 0.000000 8.667741 5.169306 4.577590 6.606840 4.637486 2.129633 2.942419 5.245633 3.510413 4.124836 5.199369 5.299956 2.190838 1.116081 5.787273 2.889529 4.237536 5.226930 4.941812 4.249308 6.559581 6.286754 6.968093 4.908872 3.760921 4.800784 3.617862 5.303913 6.180659 5.123768 6.382875 2.405668 2.644497 1.781497 0.000000 10.512872 9.758879 10.641629 11.665319 2.121545 5.861513 7.903106 9.568883 3.430063 4.202889 3.873524 2.737090 4.478492 5.742865 1.102324 7.010412 7.532624 8.847519 7.082442 9.097666 9.639929 8.017991 9.250808 10.141229 3.598186 4.453977 5.231691 4.814436 4.007367 3.445007 2.420378 4.925101 4.267962 6.117341 6.619100 0.000000 8.795665 8.466913 9.372882 10.163676 2.125688 4.479689 6.474408 7.935257 2.741810 3.866159 4.211099 3.426051 3.775034 4.699198 1.100911 5.490460 5.870259 7.153803 5.401368 7.581814 7.898265 6.322568 7.515706 8.724445 2.396404 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-2.5094 1.2570 7.1438 -172.1150 -171.5903 -169.2232 -5.8281 6.6738 0.4705 -1.1389 -0.6142 1.7530 -5.8281 6.6738 0.4705 -330.6669 -49.8773 29.0778 -126.5182 -11.9584 -20.4002 -88.0625 -16.7495 29.0501 10.0578 -11836.2572 -6037.0026 -1464.0147 291.1606 70.9706 412.9401 892.4146 -104.2041 899.2066 -3078.8720 -2316.4998 -1229.1031 363.2057 -50.9565 129.9761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.00999999999976 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.680710 0.000000 8.906624 3.034318 0.000000 7.654569 3.017197 3.010068 0.000000 10.235475 6.368866 7.672667 8.914617 0.000000 6.967338 5.228549 5.088677 6.378631 4.485579 0.000000 6.832559 3.185407 3.071481 4.068673 5.528790 2.340409 0.000000 5.196910 3.724737 3.863524 2.934211 7.453076 4.199951 2.434333 0.000000 9.191093 5.210133 6.276820 7.579071 1.492443 3.139471 4.053548 6.077022 0.000000 9.806535 4.170109 5.501594 6.862655 2.393851 3.898046 3.935819 5.965696 1.555855 0.000000 10.754592 4.886860 6.733512 7.792065 2.392372 5.309993 5.312402 7.087482 2.482385 1.562837 0.000000 10.646902 6.056855 7.877069 8.811321 1.486735 5.425072 5.958044 7.661528 2.370414 2.462673 1.548656 0.000000 9.244689 5.866162 6.171818 7.897140 2.515132 2.515043 4.014866 6.253089 1.541166 2.592396 3.798289 3.751973 0.000000 8.430137 5.238088 4.968037 6.818246 3.902253 1.478403 2.852646 5.155215 2.582025 3.161142 4.654087 4.932302 1.545087 0.000000 10.069372 7.496553 8.758786 9.848748 1.471710 4.850612 6.293611 8.040179 2.506649 3.760137 3.746771 2.472618 3.149068 4.550559 0.000000 6.100132 4.395050 4.332311 5.153301 5.278083 1.370103 1.358208 2.830863 3.858270 4.261012 5.630372 5.931894 3.636919 2.523727 5.745236 0.000000 4.638614 5.154513 5.206383 5.318695 6.258015 2.471074 2.451913 2.485778 4.957085 5.484898 6.712523 6.851134 4.842492 3.862587 6.485793 1.464439 0.000000 4.110952 4.814922 4.949230 4.320759 7.271385 3.737263 2.787717 1.395206 5.951449 6.196671 7.339590 7.644687 6.022260 4.986615 7.613274 2.463785 1.442651 0.000000 4.092662 6.511621 6.576785 6.670108 6.594169 2.995219 3.781266 3.764517 5.470719 6.311447 7.464618 7.325845 5.247457 4.471814 6.503838 2.563794 1.424613 2.470829 0.000000 6.384248 2.781139 2.794830 2.821040 6.628400 3.582386 1.368623 1.339304 5.201291 4.906613 6.116411 6.851223 5.343940 4.221019 7.396434 2.334695 2.741232 2.311922 4.164110 0.000000 2.782720 5.974737 6.170091 5.051102 8.396201 4.947555 4.214756 2.417896 7.162384 7.496343 8.547220 8.736339 7.265839 6.292555 8.581380 3.784895 2.483136 1.427282 2.843492 3.614444 0.000000 2.787125 7.392870 7.520139 7.153067 7.797877 4.394013 4.909422 4.240633 6.747926 7.570191 8.634555 8.440163 6.616800 5.871508 7.597785 3.831902 2.459015 2.846040 1.401178 4.990137 2.465900 0.000000 1.818027 7.136333 7.319048 6.430676 8.602435 5.179839 5.055442 3.688596 7.477602 8.069744 9.101321 9.067939 7.490633 6.631772 8.552459 4.282140 2.820817 2.430818 2.430794 4.742696 1.393538 1.421734 0.000000 7.659283 1.882163 1.867476 1.840131 7.225029 4.773877 2.436331 2.464226 5.851164 5.148955 6.227810 7.247052 6.100643 5.044393 8.206918 3.697480 4.274087 3.728194 5.697636 1.534146 4.881963 6.495092 6.126677 0.000000 8.182191 4.999651 6.254521 7.157682 2.152836 2.791479 3.667934 5.383557 1.123884 2.195079 3.018710 2.762597 2.179216 2.807172 2.710437 3.290582 4.159866 5.127883 4.614503 4.698448 6.246531 5.813769 6.511694 5.538714 0.000000 9.117900 3.108837 4.653709 5.783102 3.302037 3.676413 3.129862 4.999748 2.208295 1.102447 2.232136 3.233360 3.137405 3.217271 4.534910 3.683024 4.858259 5.374448 5.855613 3.931810 6.683905 7.055790 7.390566 4.106539 2.373600 0.000000 10.488543 4.463340 5.292817 7.093043 2.953828 4.163085 4.197161 6.418264 2.194022 1.105487 2.205931 3.217916 2.631478 3.088262 4.352545 4.636939 5.996631 6.731689 6.867577 5.234037 8.097229 8.188104 8.708562 5.323534 3.054654 1.778442 0.000000 11.793366 5.458602 7.119924 8.420146 2.930896 6.054924 6.055402 7.947417 3.211959 2.204682 1.103235 2.192571 4.279173 5.184484 4.313092 6.457776 7.634686 8.273623 8.413617 6.885388 9.527598 9.628217 10.112257 6.843934 3.957800 2.970103 2.331657 0.000000 10.647971 4.426056 6.689582 7.371517 3.311027 5.796837 5.422682 6.897527 3.269322 2.229401 1.103699 2.205540 4.664340 5.323842 4.532131 5.871866 6.838147 7.265764 7.675008 5.999133 8.411846 8.748522 9.059399 5.974979 3.510882 2.405689 2.955254 1.782028 0.000000 11.659406 6.998678 8.848286 9.825970 2.139856 6.441592 7.041969 8.759409 3.337403 3.391498 2.229150 1.104969 4.565694 5.862203 2.824499 7.015107 7.933854 8.742639 8.353035 7.938735 9.815015 9.451252 10.111870 8.275520 3.813236 4.231472 3.959919 2.415291 2.811049 0.000000 10.011014 5.999731 8.069986 8.629184 2.162851 5.505040 5.948309 7.350869 2.786954 3.007906 2.202663 1.121303 4.268075 5.308330 2.688622 5.846530 6.560865 7.266025 6.972915 6.704574 8.236140 7.962207 8.526806 7.190519 2.716545 3.476570 3.964698 3.063904 2.389781 1.798414 0.000000 10.305274 6.304761 6.446506 8.461923 2.748589 3.445009 4.734646 7.087214 2.161179 2.794737 3.870825 3.955926 1.107102 2.166874 3.543244 4.546138 5.836361 6.973797 6.290814 6.062934 8.262708 7.673212 8.537056 6.628452 3.087388 3.535243 2.431280 4.061706 4.853748 4.591252 4.706839 0.000000 9.132616 6.805962 7.076446 8.690138 2.754985 2.740053 4.691143 6.763790 2.191906 3.546415 4.564993 4.166325 1.110071 2.180643 2.832575 4.014457 4.998581 6.312089 5.095305 6.011156 7.433020 6.412598 7.450239 6.939057 2.556906 4.102192 3.689071 5.076387 5.443968 4.886617 4.581375 1.776237 0.000000 8.675228 4.330685 4.008083 6.018563 4.201968 2.081868 2.337505 4.768690 2.797568 2.789836 4.351672 4.969075 2.200115 1.100995 5.120294 2.576223 4.037030 4.902944 4.940206 3.644148 6.296509 6.303494 6.857264 4.199228 3.079916 2.621363 2.580476 4.825957 4.902471 5.923795 5.372708 2.577243 3.105686 0.000000 8.882945 6.065355 5.283007 7.405694 4.689971 2.112702 3.552812 5.788099 3.522867 4.096200 5.571539 5.836843 2.181689 1.108221 5.239410 3.191391 4.431069 5.581777 4.913504 4.878889 6.844307 6.290141 7.114649 5.668183 3.845606 4.220864 3.805763 5.972990 6.308413 6.689263 6.297598 2.436267 2.545202 1.785116 0.000000 11.018703 8.325677 9.716782 10.797320 2.114381 5.949802 7.343887 9.074781 3.444765 4.490518 4.140626 2.703064 4.114429 5.578484 1.104580 6.839506 7.566293 8.667508 7.552752 8.423825 9.606523 8.598195 9.554479 9.168142 3.727855 5.343816 5.031572 4.537664 4.903656 2.604496 2.957218 4.318857 3.797424 6.109720 6.220980 0.000000 10.043364 7.964282 8.866656 10.153498 2.130075 4.593601 6.361531 8.200576 2.809266 4.228891 4.517977 3.428638 2.869761 4.259428 1.104355 5.675245 6.420727 7.674807 6.310194 7.560112 8.641312 7.439232 8.516543 8.464034 3.077134 5.002941 4.642460 5.009787 5.390791 3.786254 3.737647 3.225008 2.218892 5.012369 4.754688 1.779722 0.000000 9.240195 7.373665 8.802734 9.570683 2.170959 4.754249 6.132726 7.598369 2.818672 4.093376 4.099013 2.812096 3.614178 4.792645 1.121485 5.482394 6.000639 7.071503 5.916977 7.119111 7.913455 6.886937 7.811972 8.037030 2.550495 4.647119 4.877554 4.865653 4.671738 3.309748 2.560304 4.261925 3.260239 5.368991 5.579034 1.799203 1.803191 0.000000 6.724442 6.159183 6.057527 7.209330 4.660154 1.020152 3.258137 4.793394 3.516069 4.567295 5.867786 5.727240 2.802361 2.143475 4.710965 2.060150 2.638651 4.056904 2.632658 4.391041 5.066861 4.000366 5.018488 5.688515 3.080499 4.474759 4.891422 6.637617 6.405184 6.692422 5.744596 3.775157 2.604309 2.992188 2.528210 5.798573 4.305855 4.533404 0.000000 4.930971 7.054373 7.074679 7.516374 6.144080 2.744189 4.192500 4.678855 5.133952 6.188395 7.337963 7.046859 4.738743 4.133199 5.899285 2.847745 2.203032 3.477048 1.096412 4.857022 3.939371 2.143990 3.414554 6.363843 4.365112 5.919040 6.700871 8.244558 7.690777 8.018296 6.773068 5.765522 4.388624 4.820266 4.476424 6.932523 5.562397 5.373993 2.043379 0.000000 2.953250 6.093948 6.330740 4.721330 9.216878 5.882061 4.817696 2.612837 7.974588 8.154855 9.149458 9.438105 8.159987 7.157092 9.477205 4.634008 3.462876 2.170657 3.935701 3.942561 1.092414 3.467199 2.185534 4.957283 7.068138 7.259262 8.753068 10.119357 8.905547 10.515126 8.905380 9.129166 8.404379 7.039903 7.723996 10.485740 9.602847 8.798363 6.089190 5.031717 0.000000 2.903832 8.434377 8.560348 8.241864 8.274490 5.083738 5.898861 5.333468 7.347612 8.314608 9.331752 8.985824 7.159714 6.535491 7.889932 4.734688 3.454931 3.939185 2.176677 6.064153 3.446736 1.093340 2.185334 7.577091 6.418825 7.894580 8.943564 10.326730 9.497307 9.945422 8.486344 8.213023 6.798142 7.092050 6.882451 8.838459 7.655580 7.141926 4.507443 2.475679 4.362355 0.000000 0.1729372 0.1184831 0.0809365 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= 283 284 284 284 284 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94082 LenC2= 15621 LenP2D= 46508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.97D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 286 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2677.85487363336 -2677.33500763013 0.519866003228 -2677.92566728668 -0.590659656547 -2676.16520003436 1.760467252323 -2678.08047812639 -1.915278092032 -2678.19134492871 -0.110866802317 -2678.23550928055 -0.044164351848 -2678.24428620682 -0.008776926266 -2678.24528608403 -0.000999877211 -2678.24542276034 -0.000136676310 -2678.24543928804 -0.000016527699 -2678.24552991053 -0.000090622495 -2678.24553547716 -0.000005566622 -2678.24553343746 0.000002039699 -2678.24553613037 -0.000002692911 -2678.24553620722 -0.000000076854 -2678.24553621084 -0.000000003621 -2678.24553621102 -0.000000000180 -2678.24553621104 -0.000000000019 -2678.24553621098 0.000000000058 -2678.24553621 20 2.669941171639e+03 -1.152914440933e+04 3.577465390048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58460425e+00 -9.87258518e-01 4.94558857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024965106 -0.037438442 0.005179726 -0.031074727 0.008860789 -0.042480951 -0.006237730 0.036826863 0.038222646 0.048102026 -0.010430894 -0.011202820 -0.001985740 -0.011706336 -0.017045159 0.000179971 0.013089305 -0.008531309 -0.002717107 -0.006438547 0.003302496 0.004269117 0.003295502 -0.002279299 -0.001400169 -0.002031888 0.012133623 0.008455375 0.000052691 -0.008536085 -0.007984559 0.006264583 -0.006390277 -0.001692756 0.003854757 0.016277152 -0.000741485 0.002663717 0.004054758 0.009064321 0.006578974 0.002801487 -0.001406476 0.000456005 0.011278458 0.003381680 0.005640517 -0.002873628 -0.004928643 0.002865753 0.000721813 0.007472096 0.004113177 -0.003859912 -0.010994108 0.014041592 -0.001616583 -0.008946074 -0.017465114 0.008603021 0.003181699 0.018476667 -0.007277442 0.004529110 -0.010592858 0.002320392 -0.020597861 0.012188242 0.002132816 -0.006156128 -0.023907189 0.010064896 -0.004972848 0.000821487 0.004315679 -0.000279409 -0.000833859 -0.001303785 0.002091168 0.001175584 0.001515242 -0.000930303 0.001348793 0.000664302 -0.000155916 -0.000959124 -0.001221641 -0.001612433 0.001288152 -0.003581712 0.001860143 -0.003305417 0.001343150 0.001204232 -0.000012240 -0.002442600 0.002078728 -0.001728412 -0.002893760 0.000128517 -0.004954156 0.006993369 -0.000623207 -0.003630388 -0.003433809 -0.001448321 -0.000636516 -0.000059336 0.002216640 -0.001540880 -0.000109896 -0.000167447 0.000626460 -0.009950265 -0.001034693 -0.002290932 0.001966416 -0.002931970 -0.003155476 0.002036457 -0.001208263 0.000617041 0.000165779 -0.000951554 -0.002087985 0.000996589 0.048102026 0.010995501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2678.27585898576 -2678.27586532609 -0.000006340323 -2678.27586532272 0.000000003371 -2678.27586534451 -0.000000021792 -2678.27586534555 -0.000000001045 -2678.27586534589 -0.000000000338 -2678.27586534598 -0.000000000084 -2678.27586534604 -0.000000000058 -2678.27586535 8 2.668999415168e+03 -1.161182636284e+04 3.619336107601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97474 1.01013 1.09063 0.92824 1.79512 1.78969 1.80259 0.22797 0.22829 0.22754 0.82554 0.75751 0.91899 0.81704 0.70731 0.96543 0.74387 1.22397 0.97488 1.01116 1.09351 0.91387 1.79064 1.80269 1.79314 0.22854 0.22735 0.22838 0.76590 0.92230 0.79786 0.70196 0.94905 0.75388 0.74387 1.22397 0.97485 1.01118 1.09439 0.91082 1.80321 1.78935 1.79399 0.22719 0.22874 0.22818 0.93044 0.74882 0.80996 0.94011 0.69048 0.75502 0.74387 1.22396 0.97504 1.01043 1.09977 0.89932 1.78543 1.80380 1.79736 0.22896 0.22688 0.22769 0.70006 0.94093 0.85555 0.57968 0.93662 0.82912 1.15945 0.83080 0.83284 0.78184 0.98548 1.05014 0.96159 0.16155 0.22077 0.14930 1.15911 0.83115 0.81870 0.73898 1.03044 0.99685 1.08990 0.22042 0.18614 0.31167 1.15962 0.83039 0.87612 0.73350 0.98705 1.07040 0.90895 0.14678 0.18810 0.12777 1.15976 0.83023 0.88917 0.75445 1.05363 0.90549 0.96745 0.25520 -0.07346 0.26542 1.17441 0.81408 0.73302 0.53705 0.79469 0.90064 0.87858 -0.05142 0.10486 -0.00081 1.17429 0.81418 0.72419 0.63592 0.91444 0.88071 0.86592 0.19900 0.14834 0.14243 1.17430 0.81423 0.72497 0.62275 0.87164 0.88586 0.89859 0.13190 0.14739 0.15744 1.17437 0.81418 0.73391 0.61993 0.93240 0.90044 0.78453 0.22681 0.12825 0.08597 1.17430 0.81414 0.72602 0.63976 0.86084 0.91907 0.88129 0.10748 0.25061 0.12862 1.17430 0.81423 0.72822 0.67557 0.84966 0.82594 0.96335 0.06462 0.11412 0.18970 1.17428 0.81434 0.73365 0.69519 0.92811 0.82178 0.92972 0.21467 0.12637 0.20914 1.17438 0.81396 0.77656 0.24608 0.84259 0.90069 0.81128 0.06089 0.09053 0.08626 1.17426 0.81386 0.74634 0.46251 0.87888 0.89598 0.85897 -0.03609 -0.05319 0.04694 1.17438 0.81383 0.76599 0.38876 0.87944 0.87848 0.82112 0.05656 -0.02608 0.14721 1.17436 0.81402 0.75052 0.55343 0.88440 0.89848 0.83437 0.18032 0.02939 0.19051 1.17437 0.81418 0.77318 0.27884 0.85142 0.87634 0.82763 0.24400 -0.09170 0.10492 1.17436 0.81396 0.75356 0.55897 0.89818 0.88327 0.84124 0.21524 0.00948 0.17686 1.17438 0.81406 0.75248 0.54574 0.85415 0.93301 0.82832 0.03924 0.16120 0.15561 1.17451 0.81395 0.75238 0.64643 0.83625 0.82622 0.86937 0.04458 -0.00931 0.13521 1.17485 0.81359 0.70173 1.15463 0.75141 0.84661 0.78007 0.18090 0.18154 0.17507 0.51395 0.29470 0.51360 0.24487 0.51569 0.26490 0.51599 0.25931 0.51462 0.27491 0.51718 0.25559 0.51223 0.31162 0.50920 0.25884 0.51516 0.28790 0.50759 0.20590 0.51374 0.26139 0.51285 0.25610 0.51496 0.26528 0.50785 0.30870 0.49875 0.20054 0.51682 0.27667 0.50610 0.19731 0.51073 0.22762 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 Cl Cl Cl Cl N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.034611 0.077045 0.095436 0.135529 -0.133757 -0.383368 -0.028670 -0.007338 0.114900 -0.499415 -0.429088 -0.400799 -0.502132 -0.399692 -0.647261 0.196790 0.211537 0.100303 -0.309792 0.146821 -0.325119 -0.258182 -0.089595 -0.760394 0.191347 0.241530 0.219408 0.224707 0.210471 0.227231 0.176150 0.231955 0.196941 0.286516 0.224869 0.231051 0.219758 0.183453 0.300715 0.206505 0.296595 0.261651 0.00000 -1.62463591e+00 -1.39694468e+00 1.55668969e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1294 -3.5507 3.9567 6.7316 -176.8837 -174.6173 -163.6211 2.5886 0.9994 -1.9761 -5.1763 -2.9099 8.0863 2.5886 0.9994 -1.9761 -79.4994 -54.9054 157.5984 -59.3771 -25.1351 30.4977 -47.0184 -29.1757 77.4748 14.1972 -9178.4875 -6137.2375 -2079.2620 950.6695 221.5634 836.3550 798.3405 139.3751 820.0618 -2620.2143 -1824.9801 -1326.7919 284.2019 59.2982 247.5307 0 -2678.2758653 3.092E-9 4.289E-6 -3.8484874,-2.1634713,6.0119587,1.9245368,0.7430081,-1.4691708 C01 [X(C16H18Cl4N4)] -1.6246359 -1.3969447 1.5566897 @ -0.000001128 -0.000001317 0.000003293 0.000007072 -0.000008729 0.000002703 0.000002338 0.000004146 -0.000008387 -0.000004849 -0.000005112 -0.000004804 0.000001117 0.000007087 0.000010452 0.000006605 0.000002058 0.000002138 0.000001554 0.000000624 -0.000000411 0.000001187 -0.000004395 -0.000003159 0.000001771 -0.000006533 0.000001047 -0.000000115 0.000006085 0.000001409 -0.000005608 -0.000007056 -0.000007090 -0.000000986 0.000004842 -0.000004697 0.000004195 0.000003773 0.000000662 -0.000001589 0.000002786 -0.000004213 -0.000001321 -0.000009005 0.000009567 0.000000644 -0.000001451 0.000000452 -0.000000901 0.000001488 -0.000002900 -0.000001450 0.000000954 -0.000003974 0.000000888 0.000000410 0.000002300 -0.000003982 -0.000002747 -0.000006091 0.000000529 -0.000002665 0.000000517 -0.000000944 0.000000996 0.000004330 -0.000000293 0.000001085 0.000000932 -0.000005992 -0.000006577 -0.000022809 -0.000002908 0.000001643 0.000001079 0.000000623 -0.000000097 -0.000003026 0.000002708 0.000000223 -0.000001922 -0.000000298 -0.000003521 0.000001562 -0.000000703 -0.000005101 0.000002431 -0.000002968 -0.000004562 0.000002585 -0.000004146 -0.000002507 0.000003399 0.000002018 0.000004089 -0.000000221 0.000002201 0.000003509 0.000002968 0.000001506 0.000002218 -0.000001276 0.000003565 0.000006733 -0.000003542 0.000000052 0.000003256 0.000006977 0.000001348 0.000004559 0.000006729 -0.000000483 0.000003798 0.000006048 0.000001381 0.000004042 0.000001374 -0.000000491 0.000002867 0.000001451 -0.000002076 -0.000003747 -0.000001990 -0.000000070 0.000001849 0.000004107 390.00999999999976 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000279096 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18Cl4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.00999999999976 0 1 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1484.inp" -scrdir="/scratch/" chk=000279096-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 000279096 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 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000062 0.088897 0.026333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2645.2149750449 308 696 308 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.00999999999976 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.680711 0.000000 8.906624 3.034317 0.000000 7.654569 3.017197 3.010068 0.000000 10.235475 6.368866 7.672666 8.914617 0.000000 6.967338 5.228549 5.088677 6.378631 4.485578 0.000000 6.832559 3.185408 3.071481 4.068674 5.528790 2.340408 0.000000 5.196910 3.724737 3.863523 2.934211 7.453075 4.199951 2.434333 0.000000 9.191093 5.210134 6.276820 7.579072 1.492442 3.139470 4.053548 6.077022 0.000000 9.806536 4.170109 5.501594 6.862655 2.393851 3.898045 3.935819 5.965696 1.555856 0.000000 10.754593 4.886861 6.733512 7.792065 2.392372 5.309992 5.312402 7.087483 2.482385 1.562837 0.000000 10.646902 6.056855 7.877068 8.811321 1.486735 5.425072 5.958043 7.661528 2.370413 2.462673 1.548655 0.000000 9.244690 5.866162 6.171817 7.897140 2.515132 2.515043 4.014866 6.253089 1.541167 2.592397 3.798290 3.751973 0.000000 8.430137 5.238088 4.968037 6.818246 3.902252 1.478403 2.852646 5.155215 2.582025 3.161142 4.654087 4.932302 1.545087 0.000000 10.069372 7.496553 8.758785 9.848748 1.471710 4.850611 6.293610 8.040179 2.506648 3.760137 3.746771 2.472618 3.149068 4.550559 0.000000 6.100132 4.395050 4.332311 5.153301 5.278082 1.370103 1.358207 2.830863 3.858270 4.261012 5.630372 5.931893 3.636919 2.523727 5.745235 0.000000 4.638614 5.154513 5.206383 5.318695 6.258015 2.471074 2.451912 2.485778 4.957085 5.484898 6.712523 6.851133 4.842492 3.862587 6.485792 1.464439 0.000000 4.110952 4.814922 4.949230 4.320759 7.271385 3.737264 2.787717 1.395206 5.951449 6.196671 7.339590 7.644687 6.022261 4.986616 7.613274 2.463785 1.442651 0.000000 4.092662 6.511622 6.576785 6.670108 6.594170 2.995220 3.781266 3.764517 5.470720 6.311447 7.464619 7.325845 5.247458 4.471814 6.503838 2.563794 1.424613 2.470829 0.000000 6.384249 2.781139 2.794830 2.821040 6.628399 3.582385 1.368622 1.339305 5.201291 4.906613 6.116411 6.851222 5.343939 4.221019 7.396433 2.334695 2.741232 2.311923 4.164110 0.000000 2.782720 5.974737 6.170091 5.051102 8.396201 4.947555 4.214756 2.417896 7.162384 7.496343 8.547221 8.736339 7.265840 6.292555 8.581380 3.784896 2.483136 1.427282 2.843492 3.614445 0.000000 2.787125 7.392870 7.520138 7.153066 7.797878 4.394013 4.909422 4.240633 6.747926 7.570191 8.634556 8.440163 6.616801 5.871508 7.597785 3.831903 2.459015 2.846039 1.401178 4.990137 2.465900 0.000000 1.818028 7.136333 7.319047 6.430676 8.602435 5.179839 5.055442 3.688595 7.477602 8.069744 9.101321 9.067939 7.490633 6.631772 8.552459 4.282139 2.820817 2.430817 2.430794 4.742696 1.393538 1.421734 0.000000 7.659283 1.882163 1.867476 1.840131 7.225029 4.773878 2.436332 2.464226 5.851165 5.148955 6.227810 7.247052 6.100644 5.044393 8.206918 3.697481 4.274087 3.728194 5.697636 1.534146 4.881964 6.495092 6.126677 0.000000 8.182192 4.999651 6.254520 7.157682 2.152836 2.791478 3.667933 5.383557 1.123883 2.195079 3.018710 2.762597 2.179216 2.807171 2.710437 3.290581 4.159866 5.127883 4.614504 4.698447 6.246531 5.813769 6.511694 5.538714 0.000000 9.117900 3.108837 4.653709 5.783102 3.302037 3.676413 3.129863 4.999748 2.208296 1.102447 2.232137 3.233360 3.137405 3.217271 4.534910 3.683025 4.858259 5.374448 5.855614 3.931810 6.683905 7.055790 7.390566 4.106539 2.373600 0.000000 10.488543 4.463340 5.292817 7.093043 2.953828 4.163085 4.197162 6.418264 2.194022 1.105487 2.205931 3.217915 2.631478 3.088262 4.352545 4.636940 5.996631 6.731689 6.867578 5.234037 8.097230 8.188104 8.708562 5.323534 3.054653 1.778443 0.000000 11.793367 5.458602 7.119924 8.420146 2.930896 6.054923 6.055402 7.947417 3.211959 2.204681 1.103236 2.192571 4.279173 5.184484 4.313092 6.457777 7.634686 8.273624 8.413617 6.885388 9.527598 9.628217 10.112257 6.843934 3.957800 2.970103 2.331656 0.000000 10.647972 4.426056 6.689582 7.371518 3.311027 5.796836 5.422683 6.897528 3.269322 2.229400 1.103699 2.205540 4.664340 5.323842 4.532131 5.871866 6.838147 7.265764 7.675009 5.999133 8.411846 8.748522 9.059399 5.974979 3.510882 2.405689 2.955254 1.782028 0.000000 11.659406 6.998678 8.848286 9.825970 2.139857 6.441592 7.041969 8.759409 3.337402 3.391498 2.229150 1.104969 4.565695 5.862203 2.824500 7.015107 7.933854 8.742639 8.353036 7.938735 9.815015 9.451252 10.111870 8.275521 3.813236 4.231472 3.959919 2.415291 2.811048 0.000000 10.011014 5.999731 8.069985 8.629185 2.162851 5.505039 5.948309 7.350869 2.786954 3.007906 2.202663 1.121303 4.268075 5.308329 2.688621 5.846530 6.560864 7.266025 6.972915 6.704573 8.236140 7.962207 8.526806 7.190519 2.716545 3.476570 3.964698 3.063904 2.389781 1.798415 0.000000 10.305274 6.304761 6.446505 8.461923 2.748589 3.445009 4.734646 7.087214 2.161180 2.794738 3.870826 3.955926 1.107101 2.166873 3.543244 4.546138 5.836360 6.973797 6.290814 6.062933 8.262708 7.673212 8.537055 6.628452 3.087387 3.535244 2.431280 4.061707 4.853748 4.591252 4.706840 0.000000 9.132616 6.805961 7.076445 8.690138 2.754985 2.740052 4.691142 6.763790 2.191906 3.546415 4.564993 4.166325 1.110072 2.180643 2.832575 4.014456 4.998580 6.312088 5.095305 6.011155 7.433019 6.412598 7.450238 6.939057 2.556906 4.102192 3.689072 5.076387 5.443967 4.886618 4.581374 1.776237 0.000000 8.675229 4.330685 4.008083 6.018563 4.201968 2.081868 2.337505 4.768690 2.797569 2.789836 4.351672 4.969075 2.200115 1.100996 5.120294 2.576223 4.037030 4.902945 4.940207 3.644148 6.296510 6.303495 6.857264 4.199228 3.079916 2.621364 2.580476 4.825957 4.902471 5.923795 5.372708 2.577243 3.105686 0.000000 8.882945 6.065355 5.283007 7.405694 4.689971 2.112703 3.552812 5.788099 3.522868 4.096201 5.571539 5.836843 2.181689 1.108222 5.239409 3.191390 4.431069 5.581777 4.913505 4.878889 6.844307 6.290141 7.114648 5.668184 3.845606 4.220864 3.805764 5.972990 6.308413 6.689263 6.297598 2.436267 2.545202 1.785116 0.000000 11.018703 8.325677 9.716782 10.797320 2.114381 5.949801 7.343887 9.074780 3.444764 4.490518 4.140626 2.703064 4.114430 5.578484 1.104580 6.839506 7.566292 8.667508 7.552752 8.423825 9.606522 8.598194 9.554479 9.168142 3.727855 5.343816 5.031572 4.537664 4.903655 2.604496 2.957217 4.318858 3.797424 6.109720 6.220980 0.000000 10.043364 7.964282 8.866655 10.153498 2.130075 4.593600 6.361530 8.200576 2.809265 4.228891 4.517977 3.428638 2.869761 4.259427 1.104355 5.675245 6.420726 7.674807 6.310194 7.560112 8.641312 7.439232 8.516543 8.464034 3.077134 5.002941 4.642459 5.009787 5.390790 3.786255 3.737647 3.225008 2.218892 5.012369 4.754688 1.779723 0.000000 9.240196 7.373665 8.802734 9.570684 2.170960 4.754249 6.132726 7.598369 2.818672 4.093376 4.099013 2.812096 3.614179 4.792646 1.121485 5.482394 6.000639 7.071503 5.916978 7.119111 7.913455 6.886937 7.811972 8.037031 2.550496 4.647120 4.877554 4.865653 4.671738 3.309748 2.560304 4.261926 3.260239 5.368992 5.579035 1.799202 1.803191 0.000000 6.724442 6.159183 6.057527 7.209330 4.660154 1.020153 3.258137 4.793394 3.516069 4.567296 5.867786 5.727239 2.802361 2.143475 4.710964 2.060150 2.638650 4.056905 2.632658 4.391041 5.066861 4.000366 5.018487 5.688516 3.080498 4.474759 4.891422 6.637617 6.405183 6.692422 5.744595 3.775156 2.604308 2.992189 2.528210 5.798572 4.305855 4.533404 0.000000 4.930972 7.054374 7.074679 7.516374 6.144080 2.744190 4.192500 4.678855 5.133953 6.188396 7.337964 7.046859 4.738744 4.133200 5.899285 2.847745 2.203032 3.477048 1.096412 4.857022 3.939371 2.143990 3.414553 6.363844 4.365113 5.919041 6.700872 8.244559 7.690778 8.018296 6.773069 5.765522 4.388624 4.820267 4.476424 6.932523 5.562397 5.373994 2.043379 0.000000 2.953251 6.093948 6.330740 4.721330 9.216877 5.882061 4.817695 2.612837 7.974588 8.154854 9.149457 9.438104 8.159987 7.157091 9.477204 4.634008 3.462876 2.170656 3.935700 3.942562 1.092414 3.467199 2.185534 4.957283 7.068137 7.259261 8.753068 10.119357 8.905547 10.515125 8.905379 9.129165 8.404378 7.039903 7.723995 10.485739 9.602847 8.798363 6.089189 5.031717 0.000000 2.903832 8.434377 8.560348 8.241864 8.274490 5.083738 5.898860 5.333468 7.347612 8.314608 9.331752 8.985824 7.159715 6.535490 7.889931 4.734688 3.454931 3.939185 2.176677 6.064153 3.446735 1.093340 2.185334 7.577091 6.418825 7.894580 8.943565 10.326730 9.497307 9.945422 8.486344 8.213023 6.798142 7.092050 6.882451 8.838459 7.655580 7.141926 4.507443 2.475679 4.362355 0.000000 C16H18Cl4N4 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 0 390.00999999999976 AuxInfo=1/0/N:15,11,10,22,19,13,14,12,21,23,9,17,18,16,20,24,1,2,3,4,6,8,7,5/E:(18,19,20)/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2/rA:42ClClClClNNN2N2CCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s5s11;s9;s6s13;s5;s6s7;s16;s8s17;s17;s7s8;s18;s19;s1s21s22;s2s3s4s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s6;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1729373 0.1184831 0.0809365 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= 19306 NPrTT= 94082 LenC2= 15621 LenP2D= 46508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.97D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 286 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2677.88940336097 -2676.86582576332 1.023577597645 -2677.96621623516 -1.100390471840 -2678.24275682362 -0.276540588460 -2678.24042106205 0.002335761570 -2678.24046128216 -0.000040220111 -2678.27465743775 -0.034196155591 -2678.27555459630 -0.000897158548 -2678.27563600598 -0.000081409680 -2678.27567019443 -0.000034188451 -2678.27567385081 -0.000003656374 -2678.27587904452 -0.000205193711 -2678.27588586893 -0.000006824408 -2678.27588363319 0.000002235734 -2678.27588622373 -0.000002590537 -2678.27588629019 -0.000000066458 -2678.27588629150 -0.000000001309 -2678.27588629175 -0.000000000254 -2678.27588629176 -0.000000000006 -2678.27588629168 0.000000000075 -2678.27588629 20 2.668999141147e+03 -1.161182542798e+04 3.619335425500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.77D+02 1.50D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.22D+02 2.79D+00. 126 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.29D+00 1.39D-01. 126 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.06D-03 6.67D-03. 88 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 9.17D-07 7.11D-05. 17 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.34D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.39D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.024 -28.299 268.616 -32.317 -7.161 178.417 559.400 -46.946 493.857 -108.060 -27.870 333.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6370.400S 2018-03-23T07:40:16.000+01:00 -100.72055 -100.71338 -100.71271 -100.71230 -14.05508 -14.01675 -14.01585 -13.98785 -10.07443 -10.01698 -10.00348 -9.99306 -9.97684 -9.95630 -9.95313 -9.94829 -9.94632 -9.93896 -9.92689 -9.91440 -9.91374 -9.90773 -9.89029 -9.88717 -9.19954 -9.19216 -9.19129 -9.19097 -7.02539 -7.01911 -7.01788 -7.01771 -7.01162 -7.01106 -7.00385 -7.00324 -7.00307 -7.00291 -7.00279 -7.00230 -0.94125 -0.89418 -0.84829 -0.84675 -0.83395 -0.81989 -0.78360 -0.75344 -0.75159 -0.72982 -0.71632 -0.70789 -0.69751 -0.65139 -0.64847 -0.60912 -0.60462 -0.58380 -0.57833 -0.57008 -0.52428 -0.51803 -0.50500 -0.49852 -0.48762 -0.45658 -0.44979 -0.44010 -0.43482 -0.43298 -0.42881 -0.42264 -0.41668 -0.41158 -0.40459 -0.40201 -0.39008 -0.37838 -0.37596 -0.37209 -0.36103 -0.35822 -0.34454 -0.33883 -0.33180 -0.32253 -0.31271 -0.31112 -0.30504 -0.29789 -0.29508 -0.29373 -0.28594 -0.28503 -0.28132 -0.27567 -0.27201 -0.26901 -0.26455 -0.25887 -0.25485 -0.24576 -0.21780 -0.21460 -0.16421 -0.10814 -0.09333 -0.08155 -0.04812 -0.03491 -0.02946 -0.02212 0.02502 0.02719 0.07043 0.07250 0.08335 0.08962 0.09795 0.10207 0.10779 0.10982 0.11398 0.12227 0.12858 0.13057 0.13643 0.13888 0.13955 0.14764 0.15089 0.15565 0.15905 0.16127 0.17383 0.17943 0.18935 0.19120 0.19488 0.20360 0.20966 0.21819 0.22263 0.22833 0.23255 0.23642 0.24593 0.24782 0.25416 0.26178 0.26880 0.27148 0.27458 0.28079 0.29143 0.29640 0.29929 0.30820 0.31302 0.31931 0.32283 0.32449 0.32813 0.33444 0.33499 0.34072 0.34701 0.34878 0.35505 0.36130 0.36620 0.36937 0.37317 0.37849 0.39308 0.39385 0.39653 0.40344 0.40719 0.41051 0.41639 0.42666 0.43726 0.44142 0.45089 0.45691 0.46837 0.48344 0.49789 0.49874 0.51039 0.51586 0.51996 0.52695 0.52824 0.53875 0.55824 0.56495 0.57109 0.58455 0.59438 0.60174 0.61051 0.62291 0.63690 0.64355 0.66118 0.66706 0.67466 0.68386 0.68788 0.68903 0.69797 0.70998 0.72017 0.75042 0.75401 0.76176 0.76697 0.78403 0.79252 0.81547 0.81847 0.83285 0.84327 0.87358 0.88557 0.89338 0.89790 0.91027 0.92349 0.93645 0.94471 0.94918 0.96280 0.97273 0.97638 0.98568 0.99274 1.00544 1.02271 1.04955 1.05255 1.06696 1.06920 1.09408 1.10480 1.11532 1.11661 1.12458 1.14730 1.16679 1.17876 1.18502 1.20332 1.21780 1.23342 1.24538 1.27345 1.28309 1.31570 1.39006 1.39964 1.45352 1.47416 1.52932 1.56790 1.58466 5.85810 5.86248 5.86609 5.88752 5.89178 5.89294 5.89633 5.90092 5.90799 5.91234 5.91954 5.93452 8.61888 8.69883 8.75698 8.80426 22.27055 22.42364 22.47057 22.47654 22.53226 22.54550 22.55116 22.57869 22.58612 22.61009 22.63642 22.66344 22.66764 22.67409 22.70080 22.75082 31.48751 31.52677 31.56462 31.57003 217.49763 217.57614 217.64381 217.70827 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 Cl Cl Cl Cl N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.034586 0.077054 0.095306 0.135489 -0.133664 -0.383349 -0.028440 -0.007177 0.114885 -0.499507 -0.429015 -0.400839 -0.502244 -0.399801 -0.647244 0.196771 0.211785 0.100118 -0.309881 0.146274 -0.325004 -0.258159 -0.089626 -0.760170 0.191350 0.241541 0.219434 0.224696 0.210479 0.227264 0.176115 0.231983 0.196966 0.286540 0.224902 0.231058 0.219739 0.183438 0.300743 0.206567 0.296563 0.261647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl N N N N C C C C C C C C C C C C C C C C -0.034586 0.077054 0.095306 0.135489 -0.133664 -0.082606 -0.028440 -0.007177 0.306235 -0.038532 0.006160 0.002539 -0.073294 0.111641 -0.013010 0.196771 0.211785 0.100118 -0.103314 0.146274 -0.028441 0.003488 -0.089626 -0.760170 0.00000 -8.28272070e-01 -2.39665610e+00 7.64787841e-01 3.12024351e+02 -2.82986505e+01 2.68615976e+02 -3.23172969e+01 -7.16141092e+00 1.78417482e+02 -5.0969 -2.8301 -0.0015 -0.0014 -0.0012 3.8444 9.4503 15.7614 20.7157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6936 15.6626 20.6493 25.1995 52.7711 60.8859 64.5047 80.2604 101.0769 113.3284 124.5342 152.4013 163.2130 201.1594 204.7540 211.8872 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