Gaussian 09 GINC-KIMIK2023 CBGUSER 000206708 EM64L-G09RevD.01 14-Nov-2017 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 303.6357999999998 1 1 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14584.inp" -scrdir="/scratch/" chk=000206708.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206708 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 35 16 16 16 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 22 22 22 20 15 17 22 21 46 7 8 11 12 13 15 40 9 13 23 10 24 25 10 26 27 28 29 14 30 31 32 33 34 35 36 37 38 39 16 17 18 19 20 41 21 42 21 43 44 45 1.7065 1.2352 1.3675 1.4564 1.3472 1.0051 1.5574 1.5373 1.5332 1.5119 1.4747 1.4017 1.0224 1.536 1.5469 1.1297 1.5354 1.1095 1.1136 1.5371 1.109 1.1066 1.1073 1.1089 1.5138 1.1184 1.1261 1.1048 1.1064 1.1071 1.1202 1.1139 1.0978 1.097 1.1072 1.4686 1.4194 1.4164 1.3984 1.3838 1.1008 1.401 1.0893 1.4204 1.0954 1.0975 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 21 7 7 7 8 8 11 13 13 15 5 5 5 9 9 13 5 5 5 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 14 14 30 5 5 5 32 32 33 6 6 6 7 7 35 11 11 11 37 37 38 2 2 6 15 15 17 3 3 16 16 16 20 17 17 21 1 1 18 4 4 19 3 3 3 43 43 44 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 46 8 11 12 11 12 12 15 40 40 9 13 23 13 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 6 16 16 17 18 18 16 19 19 20 41 41 21 42 42 18 21 21 19 20 20 43 44 45 44 45 45 118.9889 114.1098 103.4744 110.5404 111.4688 111.8379 109.2757 110.0942 119.431 117.5925 122.8594 104.4273 114.007 105.8161 114.4164 109.0975 108.6442 106.3471 111.0404 109.4307 112.5302 111.0302 106.4886 106.5328 110.3912 112.3896 111.4768 111.0475 105.1 106.9478 111.5997 110.6555 111.1669 111.3485 105.1992 113.3827 108.7665 108.4931 111.0077 111.0031 103.7067 111.4322 111.3884 111.3874 107.5807 108.0815 106.752 110.6678 108.9625 108.9685 110.7854 110.9303 106.4065 113.6646 113.9109 109.4676 108.0733 105.456 105.6355 117.1178 122.9117 119.9631 127.012 115.3292 117.6576 114.8372 123.0657 122.0959 121.1592 118.5975 120.2432 118.7104 122.8177 118.4719 120.8148 119.242 119.9431 115.8623 123.7042 120.4335 110.0211 101.8075 109.9667 111.2206 112.1232 111.2313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 46 46 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 15 15 15 40 40 40 13 13 40 40 5 5 5 13 13 13 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 2 2 6 6 15 15 18 18 15 15 17 17 3 3 16 16 16 16 41 41 17 17 42 42 1 1 18 18 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 22 22 22 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 19 43 44 45 19 20 9 13 23 9 13 23 9 13 23 10 24 25 10 24 25 10 24 25 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 7 35 36 7 35 36 2 16 2 16 10 26 27 10 26 27 10 26 27 6 35 36 6 35 36 6 35 36 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 37 38 39 37 38 39 37 38 39 17 18 17 18 3 19 3 19 20 41 20 41 21 42 21 42 1 21 1 21 4 20 4 20 4 19 4 19 178.6991 -1.6956 -61.3239 -179.3415 62.6519 179.7643 -0.3347 35.2169 160.7956 -79.8705 155.1016 -79.3196 40.0142 -82.1057 43.4731 162.8069 -30.6715 -153.4006 89.3308 -149.665 87.6059 -29.6628 88.1773 -34.5518 -151.8204 -172.8065 -48.7915 63.3889 -58.0843 65.9307 178.111 63.6033 -172.3817 -60.2013 54.5397 174.6874 -66.2455 -59.2131 60.9347 -179.9983 177.5876 -62.2646 56.8024 -71.4214 50.6284 166.3441 112.3994 -125.5508 -9.8351 6.1291 -174.8316 -177.9025 1.1368 -26.6397 -147.8237 95.1942 -151.9599 86.8562 -30.126 86.1213 -35.0626 -152.0448 130.7603 9.7853 -108.1602 -109.1261 129.8989 11.9534 13.0402 -107.9348 134.1197 14.5361 -107.2426 135.9751 136.3217 14.5431 -102.2393 -104.4234 133.7979 17.0155 7.7349 129.7857 -113.2651 128.2231 -109.7261 7.2231 -114.9461 7.1047 124.0539 -61.3185 63.0707 -178.9328 175.8961 -59.7147 58.2819 61.1044 -174.5063 -56.5098 175.8672 -4.5455 -3.1143 176.473 -0.9254 179.465 179.4957 -0.1138 -179.5517 0.3786 0.0763 -179.9935 -179.5828 0.4872 -0.0056 -179.9356 179.9901 0.0778 0.061 -179.8513 -179.9314 0.1642 0.0017 -179.9028 -0.0122 179.8845 179.9015 -0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14335 LenP2D= 44426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.04D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00223 0.00248 0.00333 0.00449 0.00543 0.00756 0.00943 0.01040 0.01267 0.01648 0.01829 0.01914 0.01982 0.02024 0.02044 0.02057 0.02093 0.02094 0.02107 0.02158 0.02227 0.02390 0.02708 0.03553 0.03742 0.03992 0.04098 0.04493 0.04774 0.04855 0.04885 0.05104 0.05172 0.05230 0.05258 0.05497 0.05715 0.05732 0.05774 0.05882 0.05986 0.06579 0.07186 0.07208 0.07296 0.07492 0.08751 0.09176 0.09363 0.10014 0.10565 0.10633 0.12059 0.12343 0.12816 0.14427 0.14802 0.15831 0.15920 0.15998 0.16000 0.16000 0.16003 0.16006 0.16022 0.16049 0.16080 0.16232 0.16442 0.17265 0.19934 0.22099 0.22690 0.22903 0.23527 0.24581 0.24824 0.24848 0.24992 0.25014 0.25030 0.25378 0.26388 0.26772 0.27662 0.28168 0.28674 0.28931 0.29495 0.30033 0.30812 0.30944 0.31235 0.31440 0.31721 0.31833 0.32100 0.32293 0.32394 0.32684 0.32763 0.32786 0.32887 0.32905 0.32957 0.33062 0.33150 0.33384 0.33638 0.33928 0.33957 0.34022 0.34208 0.34215 0.34914 0.35266 0.37619 0.38821 0.41007 0.41849 0.41946 0.44443 0.44679 0.45170 0.46339 0.46695 0.47821 0.50905 0.54824 0.74120 0.84716 RFO step: Lambda=-3.42478895D-08. 1 2 0.00071178 0.00000018 0.00000092 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.44679 2.42542 2.65963 2.78612 2.61049 1.88100 2.96808 2.91629 2.92699 2.87570 2.76199 2.62334 1.94504 2.92090 2.93876 2.08494 2.92088 2.07894 2.08359 2.95392 2.08189 2.08692 2.08294 2.08158 2.89417 2.08404 2.08153 2.07842 2.07692 2.07801 2.09193 2.08521 2.08427 2.08597 2.08642 2.81817 2.70998 2.68271 2.66163 2.63328 2.06749 2.66985 2.06281 2.68422 2.08714 2.07738 2.08729 2.07139 1.93857 1.77602 1.92876 1.94168 1.94796 1.92061 1.94276 2.06918 2.14626 2.06197 1.81590 1.99216 1.80032 2.03265 1.93309 1.87641 1.84409 1.91057 1.85648 1.99399 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0.00057 0.00057 0.00060 0.00077 0.00077 0.00080 0.00078 0.00078 0.00081 -0.00020 -0.00018 -0.00024 -0.00022 0.00005 0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 3.44674 2.42541 2.65961 2.78610 2.61048 1.88100 2.96807 2.91624 2.92702 2.87573 2.76205 2.62345 1.94505 2.92082 2.93874 2.08497 2.92091 2.07895 2.08358 2.95395 2.08189 2.08693 2.08293 2.08158 2.89412 2.08406 2.08153 2.07844 2.07691 2.07797 2.09191 2.08522 2.08427 2.08598 2.08641 2.81811 2.70996 2.68272 2.66161 2.63329 2.06749 2.66987 2.06280 2.68421 2.08713 2.07738 2.08729 2.07134 1.93859 1.77612 1.92876 1.94173 1.94783 1.92042 1.94292 2.06909 2.14644 2.06193 1.81590 1.99215 1.80050 2.03268 1.93306 1.87626 1.84401 1.91052 1.85652 1.99398 1.95109 1.90179 1.85592 1.91354 1.94055 1.95369 1.93627 1.86503 1.84417 1.94348 1.91647 1.93795 1.95526 1.86780 1.99420 1.84320 1.86476 1.94562 1.95414 1.85253 1.91027 1.90672 1.91123 1.90845 1.91758 1.90952 1.93240 1.88844 1.89911 1.91819 1.93142 1.89327 1.97580 1.97292 1.87697 1.90303 1.86253 1.86586 2.08270 2.13433 2.06615 2.20204 2.02313 2.05795 2.04653 2.12607 2.11058 2.11185 2.04976 2.12157 2.09764 2.14112 2.04443 2.11391 2.05769 2.11158 2.04783 2.15858 2.07678 1.93082 1.83576 1.93147 1.91806 1.92757 1.91821 3.10913 -0.03140 -1.05087 -3.12110 1.09134 3.13510 -0.00615 0.68711 2.92093 -1.33223 2.75790 -1.29147 0.73856 -1.35766 0.87616 2.90619 -0.66965 -2.82446 1.40648 -2.72678 1.40160 -0.65065 1.39048 -0.76433 -2.81657 -3.11078 -0.96618 1.00109 -1.14776 0.99684 2.96412 1.00545 -3.13313 -1.16586 0.88358 2.97271 -1.21948 -1.07123 1.01789 3.10889 3.04318 -1.15089 0.94012 -1.30248 0.80061 2.85439 1.95619 -2.22390 -0.17012 0.07816 -3.06396 3.10840 -0.03372 -0.45114 -2.56640 1.65837 -2.65977 1.50815 -0.55027 1.47274 -0.64252 -2.70094 2.53728 0.45199 -1.63867 -1.62809 2.56981 0.47915 0.55174 -1.53355 2.65897 0.39800 -1.70787 2.50981 2.49905 0.39318 -1.67233 -1.61425 2.56307 0.49756 0.03933 2.14881 -2.04707 2.12867 -2.04504 0.04226 -2.07292 0.03656 2.12387 -1.15415 1.02066 3.07606 3.04108 -1.06730 0.98810 0.96870 -3.13968 -1.08428 -3.11968 0.00857 0.02245 -3.13248 -0.01158 3.12895 -3.13960 0.00094 -3.13153 0.00446 -0.00213 3.13387 3.14061 0.00071 0.00012 -3.13978 3.14144 0.00227 0.00568 -3.13349 -3.14131 -0.00004 -0.00132 3.13995 0.00085 -3.14039 3.14010 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.002838 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.594558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 22 22 22 20 15 17 22 21 46 7 8 11 12 13 15 40 9 13 23 10 24 25 10 26 27 28 29 14 30 31 32 33 34 35 36 37 38 39 16 17 18 19 20 41 21 42 21 43 44 45 1.824 1.2835 1.4074 1.4744 1.3814 0.9954 1.5706 1.5432 1.5489 1.5218 1.4616 1.3882 1.0293 1.5457 1.5551 1.1033 1.5457 1.1001 1.1026 1.5631 1.1017 1.1044 1.1022 1.1015 1.5315 1.1028 1.1015 1.0999 1.0991 1.0996 1.107 1.1034 1.1029 1.1038 1.1041 1.4913 1.4341 1.4196 1.4085 1.3935 1.0941 1.4128 1.0916 1.4204 1.1045 1.0993 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 21 7 7 7 8 8 11 13 13 15 5 5 5 9 9 13 5 5 5 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 14 14 30 5 5 5 32 32 33 6 6 6 7 7 35 11 11 11 37 37 38 2 2 6 15 15 17 3 3 16 16 16 20 17 17 21 1 1 18 4 4 19 3 3 3 43 43 44 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 46 8 11 12 11 12 12 15 40 40 9 13 23 13 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 6 16 16 17 18 18 16 19 19 20 41 41 21 42 42 18 21 21 19 20 20 43 44 45 44 45 45 118.6816 111.0721 101.7586 110.5097 111.2502 111.61 110.0426 111.3118 118.5554 122.9716 118.1422 104.0435 114.1426 103.1508 116.4621 110.7581 107.5101 105.6584 109.4678 106.3686 114.2472 111.7852 108.9627 106.3364 109.6363 111.1844 111.9401 110.9395 106.8593 105.661 111.3524 109.8067 111.0366 112.029 107.0183 114.2586 105.614 106.8377 111.4804 111.9575 106.1436 109.4549 109.2452 109.5026 109.3478 109.8683 109.4067 110.7162 108.2153 108.8089 109.9086 110.6524 108.471 113.2034 113.0408 107.5412 109.0356 106.7178 106.9049 119.3285 122.2892 118.3823 126.1693 115.9155 117.911 117.259 121.8157 120.9254 121.0021 117.4416 121.5555 120.1881 122.6759 117.1359 121.1197 117.8967 120.9835 117.333 123.6772 118.9898 110.6281 105.1814 110.6649 109.897 110.4414 109.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 17 17 17 46 46 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 15 15 15 40 40 40 13 13 40 40 5 5 5 13 13 13 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 2 2 6 6 15 15 18 18 15 15 17 17 3 3 16 16 16 16 41 41 17 17 42 42 1 1 18 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 17 17 22 22 22 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 19 43 44 45 19 20 9 13 23 9 13 23 9 13 23 10 24 25 10 24 25 10 24 25 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 7 35 36 7 35 36 2 16 2 16 10 26 27 10 26 27 10 26 27 6 35 36 6 35 36 6 35 36 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 37 38 39 37 38 39 37 38 39 17 18 17 18 3 19 3 19 20 41 20 41 21 42 21 42 1 21 1 21 4 20 4 20 4 19 4 178.1269 -1.8132 -60.1989 -178.8149 62.5403 179.6309 -0.3498 39.3706 167.3572 -76.3272 158.0238 -73.9896 42.326 -77.7943 50.1923 166.5079 -38.372 -161.8384 80.578 -156.237 80.2966 -37.287 79.6633 -43.8031 -161.3867 -178.2278 -55.341 57.3778 -65.7569 57.1299 169.8487 57.6256 -179.4875 -66.7688 50.6334 170.335 -69.8628 -61.3675 58.334 178.1363 174.3602 -65.9383 53.864 -74.6122 45.8999 163.5738 112.1222 -127.3657 -9.6918 4.4796 -175.5525 178.0738 -1.9583 -25.8515 -147.0483 95.0128 -152.3968 86.4064 -31.5325 84.3677 -36.8291 -154.7679 145.3984 25.8996 -93.8764 -93.2599 147.2413 27.4653 31.6423 -87.8565 152.3674 22.8064 -97.8495 143.8039 143.195 22.5391 -95.8076 -92.4847 146.8594 28.5127 2.254 123.1157 -117.288 121.9632 -117.1752 2.4212 -118.7676 2.094 121.6904 -66.1602 58.4467 176.2113 174.1966 -61.1964 56.5682 55.4576 -179.9355 -62.1708 -178.733 0.5013 1.3002 -179.4655 -0.6668 179.2739 -179.8874 0.0533 -179.4222 0.2549 -0.1217 179.5553 179.9451 0.0428 0.0072 -179.8951 179.9923 0.1306 0.3286 -179.5331 -179.9836 -0.002 -0.076 179.9056 0.0479 -179.9325 179.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6357999999998 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215674 0.000000 5.863525 4.111055 0.000000 3.024112 6.340535 4.759932 0.000000 8.524233 3.404668 6.267202 9.568525 0.000000 6.419491 2.251429 2.632803 6.510088 3.712969 0.000000 7.998490 2.984158 4.902064 8.591946 1.557355 2.485522 0.000000 9.546563 4.651409 7.260452 10.581236 1.537252 4.876714 2.429850 0.000000 9.304958 4.470960 5.576597 9.625176 2.444694 3.525168 1.535972 2.469001 0.000000 10.132576 5.271445 6.986227 10.751167 2.459515 4.843276 2.462825 1.535396 1.537084 0.000000 7.532731 2.741311 6.421950 8.995620 1.533177 3.980415 2.539985 2.543070 3.780047 3.776982 0.000000 9.419628 4.240964 6.925794 10.431034 1.511895 4.307238 2.536669 2.486654 3.135994 3.188593 2.495841 0.000000 7.587630 2.698718 4.019611 7.944504 2.603541 1.474687 1.546882 3.833783 2.591589 3.826984 3.275625 2.932339 0.000000 8.405681 4.053401 7.908752 10.188651 2.546448 5.467997 3.906739 3.031778 4.923839 4.523530 1.513792 3.038571 4.676842 0.000000 5.119697 1.235192 2.878773 5.636748 4.026627 1.401721 3.130539 5.231581 4.435150 5.522055 3.746384 4.804756 2.484143 5.162818 0.000000 4.014296 2.377729 2.348508 4.171358 5.457575 2.485503 4.497688 6.581623 5.677810 6.805976 5.062502 6.272192 3.834285 6.412389 1.468565 0.000000 4.498481 3.697249 1.367480 3.609066 6.466120 3.024881 5.280977 7.519360 6.214045 7.492848 6.293060 7.231818 4.497290 7.706047 2.584809 1.419448 0.000000 2.691869 2.757935 3.641038 3.681579 6.109707 3.730366 5.417121 7.216342 6.715932 7.668167 5.371497 6.977018 4.916781 6.524375 2.437757 1.416399 2.426421 0.000000 4.007103 4.842557 2.431490 2.329036 7.792777 4.421145 6.640487 8.818210 7.558708 8.809702 7.504107 8.590804 5.891673 8.862196 3.852021 2.465696 1.398385 2.820803 0.000000 1.706452 4.141413 4.157091 2.440577 7.478539 4.916188 6.731828 8.541282 7.962989 8.943613 6.723941 8.357502 6.202279 7.828914 3.732168 2.439129 2.792245 1.383793 2.448752 0.000000 2.701432 5.012407 3.684783 1.347226 8.230202 5.197130 7.264246 9.269544 8.336989 9.460782 7.684446 9.084423 6.617406 8.911721 4.289887 2.825720 2.408418 2.427901 1.400982 1.420429 0.000000 6.748800 5.566821 1.456448 5.003683 7.542566 3.944652 6.101050 8.454308 6.538711 7.995721 7.818344 8.141255 5.209963 9.316974 4.333732 3.700030 2.433458 4.858720 2.838358 5.079442 4.238558 0.000000 7.233167 2.567964 4.579334 7.883592 2.158821 2.463655 1.129672 2.790763 2.184209 2.930459 2.574422 3.454338 2.187762 3.998613 2.723134 3.934704 4.770804 4.744770 6.052789 6.013402 6.579636 5.831069 0.000000 10.394970 5.476402 8.271343 11.569669 2.195199 5.805159 3.384330 1.109520 3.345605 2.212233 3.042072 2.569523 4.639467 3.016793 6.152882 7.539671 8.525150 8.118378 9.833135 9.461966 10.250434 9.471487 3.856956 0.000000 9.173856 4.642516 7.415707 10.350973 2.177695 5.187779 2.918065 1.113641 3.111734 2.196555 2.582921 3.402170 4.398620 2.960702 5.305206 6.536734 7.527055 7.017484 8.743029 8.286965 9.077543 8.641737 2.838846 1.781185 0.000000 9.201894 4.765139 5.184823 9.262302 3.368624 3.594838 2.185466 3.288370 1.109046 2.200199 4.518268 4.211683 3.076842 5.745137 4.517484 5.558056 5.901080 6.656205 7.177163 7.799024 8.030724 6.010179 2.378404 4.240049 3.668166 0.000000 9.953874 5.058944 5.778707 10.112783 3.017048 3.788344 2.208784 3.190250 1.106631 2.192955 4.456379 3.191687 2.698482 5.548661 4.913279 6.159302 6.578872 7.298786 7.945923 8.540095 8.828554 6.617216 3.087315 3.844136 4.025769 1.758992 0.000000 11.153204 6.177663 7.770168 11.726083 3.127325 5.611175 3.288814 2.198934 2.194978 1.107313 4.541456 3.387041 4.448248 5.106156 6.412507 7.733935 8.376687 8.645977 9.719648 9.937984 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0.50171 0.22772 0.47790 0.15991 0.50253 0.20769 0.50835 0.20832 0.51350 0.23922 0.51401 0.24604 0.51387 0.24061 0.46310 0.15645 11.6527 -1.1102 -3.5863 12.2425 -40.1760 -127.4016 -111.6008 -8.6575 0.5088 5.1132 52.8835 -34.3421 -18.5414 -8.6575 0.5088 5.1132 200.9949 -103.0760 -123.2478 6.0453 -21.2408 -16.6845 -30.5982 -29.0091 -30.1147 -25.7131 -7786.2494 -862.0997 -2496.4361 427.8577 285.8746 617.8922 -333.8282 561.3125 -295.2977 -1603.8208 -1688.7387 -566.0472 -5.0941 123.1197 180.3320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6357999999998 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355192 0.000000 6.040157 4.241411 0.000000 3.074804 6.448481 4.847391 0.000000 8.976217 3.724625 6.393997 9.873946 0.000000 6.538814 2.306489 2.652683 6.557476 3.810189 0.000000 8.129608 3.065104 4.928105 8.646842 1.570639 2.482480 0.000000 9.766372 4.813589 7.271454 10.675748 1.543236 4.878278 2.415864 0.000000 9.216658 4.478999 5.377263 9.413868 2.456465 3.409016 1.545675 2.477280 0.000000 10.176552 5.378118 6.879760 10.660628 2.461350 4.799391 2.488319 1.545662 1.563146 0.000000 8.250160 3.174918 6.755471 9.586796 1.548896 4.164823 2.563337 2.557596 3.818326 3.823205 0.000000 10.070985 4.717321 6.997376 10.825591 1.521754 4.441510 2.552490 2.511376 3.097903 3.107295 2.535373 0.000000 7.708059 2.722138 4.007003 7.983900 2.623616 1.461585 1.555125 3.851889 2.636237 3.881111 3.246825 3.009351 0.000000 9.346906 4.536013 8.264377 10.934978 2.587258 5.660142 3.957804 3.147410 5.004972 4.628867 1.531527 3.049445 4.649509 0.000000 5.265881 1.283476 2.959216 5.724604 4.231645 1.388213 3.133432 5.286048 4.306680 5.496927 4.099890 5.109513 2.450125 5.562388 0.000000 4.138555 2.432340 2.426142 4.236305 5.685836 2.473732 4.503792 6.634302 5.490597 6.735793 5.504752 6.590509 3.813727 6.936349 1.491311 0.000000 4.633118 3.764205 1.407413 3.683508 6.630684 2.998342 5.270034 7.525891 5.975499 7.364913 6.687158 7.419978 4.456878 8.165986 2.608612 1.434059 0.000000 2.809944 2.803968 3.715264 3.731940 6.415513 3.731345 5.438112 7.315918 6.540521 7.621309 5.923075 7.434959 4.916896 7.220788 2.467771 1.419627 2.444956 0.000000 4.106464 4.904642 2.460630 2.386769 7.981153 4.404442 6.633439 8.829596 7.301949 8.664853 7.949488 8.813539 5.861923 9.401349 3.879156 2.473134 1.408473 2.822808 0.000000 1.823961 4.197183 4.216351 2.470233 7.787546 4.916919 6.751737 8.635917 7.755507 8.868378 7.303363 8.810350 6.202911 8.578800 3.769506 2.448458 2.809591 1.393474 2.441089 0.000000 2.787259 5.090127 3.745299 1.381414 8.501413 5.208762 7.287554 9.337219 8.108931 9.355827 8.229516 9.446070 6.621963 9.596578 4.343338 2.855906 2.445630 2.448933 1.412825 1.420429 0.000000 6.893330 5.714976 1.474353 5.053978 7.672894 4.010324 6.170378 8.483346 6.382198 7.910340 8.155975 8.171245 5.246026 9.664514 4.432979 3.778521 2.479176 4.923895 2.859451 5.117348 4.272156 0.000000 7.300104 2.502141 4.789016 7.999864 2.114876 2.511282 1.103304 2.689369 2.194362 2.942437 2.558184 3.429477 2.160592 4.022786 2.702271 3.964999 4.871998 4.723686 6.153644 6.021129 6.656022 6.113501 0.000000 10.681952 5.676558 8.296869 11.709701 2.173361 5.838222 3.382895 1.100127 3.397464 2.235171 2.966145 2.625072 4.690856 3.010028 6.246352 7.634108 8.561934 8.274254 9.877452 9.613839 10.363688 9.504929 3.735893 0.000000 9.210310 4.599994 7.333294 10.305747 2.134555 5.037476 2.770823 1.102587 3.016047 2.206749 2.578076 3.416487 4.258108 3.180535 5.184878 6.428182 7.406997 6.937972 8.629125 8.215228 9.000423 8.597968 2.582454 1.792848 0.000000 8.860790 4.617743 4.924971 8.853489 3.365706 3.413379 2.178832 3.254418 1.101688 2.223516 4.546726 4.171053 3.104829 5.825217 4.249390 5.201856 5.530076 6.265265 6.770009 7.367714 7.607556 5.837307 2.397761 4.244080 3.509516 0.000000 9.856655 5.079339 5.436952 9.827247 3.010963 3.625161 2.200544 3.224473 1.104351 2.212891 4.461820 3.125504 2.740865 5.581750 4.763219 5.928289 6.248100 7.105547 7.594734 8.298864 8.533697 6.290030 3.082627 3.954714 3.963161 1.771728 0.000000 11.193501 6.270511 7.567963 11.586030 3.043816 5.515040 3.264205 2.201056 2.212539 1.102242 4.494456 3.174320 4.456815 5.100124 6.354101 7.625244 8.182928 8.581433 9.509280 9.838739 10.277353 8.507176 3.918493 2.431467 3.068214 2.946516 2.353790 0.000000 10.310996 5.875906 7.229598 10.777914 3.349912 5.379127 3.231831 2.180885 2.224505 1.101524 4.522865 4.173359 4.682290 5.299564 5.967821 7.071520 7.658743 7.887011 8.876117 9.058977 9.525279 8.209212 3.381735 2.812618 2.382782 2.388322 2.972296 1.771722 0.000000 7.571745 2.844013 6.569846 9.026240 2.129515 4.148692 2.693698 2.712987 3.911496 3.916646 1.102828 3.450164 3.555268 2.190612 3.838050 5.108388 6.347626 5.378203 7.528578 6.716782 7.699892 7.996495 2.226184 3.310225 2.288008 4.409779 4.752780 4.778857 4.380595 0.000000 7.713327 2.577971 6.230351 9.008564 2.144938 3.667674 2.729715 3.476143 4.186430 4.539411 1.101496 2.793498 2.841704 2.195551 3.522938 4.924475 6.120630 5.348228 7.374525 6.732242 7.649706 7.642847 2.776233 3.942565 3.573125 4.877220 4.687507 5.185091 5.310370 1.762112 0.000000 10.618406 5.318259 6.947148 11.098553 2.154139 4.575049 2.707594 2.752847 2.708300 2.775152 3.484757 1.099852 3.155244 4.084481 5.480031 6.907971 7.558931 7.898271 8.965376 9.237363 9.733875 7.986204 3.734902 2.906659 3.791789 3.797138 2.419252 2.563311 3.873002 4.265572 3.748091 0.000000 10.821738 5.497236 8.071720 11.764948 2.150861 5.485256 3.497554 2.724192 3.954579 3.570823 2.815226 1.099056 4.073534 2.738061 6.042465 7.532758 8.437433 8.276185 9.819020 9.665208 10.383614 9.264395 4.247549 2.379882 3.606389 5.033908 4.028966 3.485138 4.565705 3.782419 3.249732 1.794032 0.000000 9.737033 4.430072 6.685273 10.468951 2.154585 4.155835 2.866169 3.467817 3.701439 4.049097 2.721009 1.099633 2.742908 3.294991 4.799864 6.262034 7.086784 7.105975 8.469003 8.469500 9.095817 7.861826 3.722650 3.658212 4.246290 4.704537 3.612969 4.169354 5.113995 3.715242 2.531783 1.800261 1.794508 0.000000 7.656485 2.528821 4.615493 8.217582 2.661134 2.091221 2.194606 4.127821 3.505606 4.507398 2.851400 2.855275 1.107002 4.121738 2.629593 4.041785 4.872088 4.955808 6.233947 6.283947 6.850197 5.903407 2.689681 4.815579 4.520781 4.105776 3.618988 5.039908 5.380737 3.354504 2.144695 3.309391 3.804568 2.266370 0.000000 8.580314 3.785007 4.176862 8.563318 3.164102 2.096137 2.201470 4.288010 2.716334 4.033942 4.064929 3.097150 1.103448 5.339757 3.343071 4.550915 4.922673 5.774990 6.318207 6.987115 7.239427 5.193996 3.046243 5.034958 4.893331 3.236929 2.362996 4.370260 4.903324 4.510252 3.701889 2.908981 4.187744 2.796910 1.793618 0.000000 10.053155 5.112444 8.647021 11.546901 2.938939 6.009611 4.374647 3.659087 5.368727 5.028885 2.212043 2.819462 4.851355 1.102946 6.060191 7.479390 8.652587 7.853482 9.927502 9.224867 10.195335 10.005809 4.672954 3.349636 3.967604 6.302955 5.750057 5.301714 5.835517 3.125267 2.559598 3.869846 2.284853 2.901656 4.204687 5.371901 0.000000 9.993512 5.277800 8.895368 11.592060 2.878253 6.311889 4.317225 2.856794 5.098234 4.391973 2.210745 3.419522 5.286798 1.103849 6.263611 7.622481 8.827911 7.908215 10.061081 9.250350 10.262215 10.274924 4.345305 2.464540 2.791916 5.894777 5.743574 4.813550 4.920874 2.585543 3.129472 4.310137 2.930904 3.951652 4.934177 5.933988 1.796984 0.000000 8.967973 4.591309 8.611579 10.821798 3.510330 6.097230 4.702540 4.092404 5.882139 5.586066 2.140991 4.061947 5.266961 1.104083 5.757655 7.019491 8.340740 7.091828 9.487638 8.397450 9.525124 10.053554 4.579077 4.016259 3.910974 6.613398 6.515848 6.139959 6.175985 2.472930 2.515687 5.124067 3.792431 4.138562 4.632022 6.062873 1.770898 1.773771 0.000000 6.745585 3.219866 1.831978 6.281184 4.657140 1.029273 3.228285 5.627436 3.798236 5.307599 5.157924 5.171783 2.198422 6.650135 2.081923 2.614324 2.599392 4.015826 3.974340 5.001701 5.005131 3.060765 3.324105 6.603560 5.831414 3.614545 3.829420 5.950089 5.827783 5.139133 4.675723 5.129288 6.252039 4.884723 2.925718 2.389779 6.961687 7.274199 7.118853 0.000000 2.975979 2.396474 4.577930 4.639939 6.034369 3.985758 5.292033 6.930900 6.533007 7.447228 5.313202 7.107040 4.924267 6.488969 2.602092 2.154963 3.426962 1.094069 3.916622 2.175874 3.449318 5.883984 4.513220 7.818716 6.478811 6.381936 7.186060 8.428461 7.731170 4.718604 4.760496 7.699835 7.846148 6.795854 4.799493 5.897000 7.165709 7.180041 6.241548 4.509824 0.000000 4.930430 5.901301 2.753757 2.557813 8.790433 5.115025 7.374354 9.608391 7.892885 9.307189 8.877287 9.555942 6.562606 10.353199 4.798927 3.478135 2.198973 3.913529 1.091590 3.414196 2.143472 2.548002 6.970116 10.667635 9.458349 7.295710 8.089599 10.099586 9.494654 8.489554 8.309635 9.611847 10.594043 9.212503 7.009802 6.878579 10.847874 11.000747 10.491469 4.507726 5.007521 0.000000 6.842739 6.165342 2.130942 4.798761 8.388772 4.626554 6.946513 9.316335 7.292694 8.834657 8.760685 8.816262 5.868129 10.240441 4.916088 4.120457 2.787575 5.119558 2.840794 5.142205 4.176387 1.104465 6.899535 10.317118 9.439030 6.827526 7.166973 9.421759 9.193910 8.640417 8.137697 8.686791 9.902203 8.390408 6.375044 5.812067 10.532844 10.929897 10.563798 3.734217 6.115782 2.351796 0.000000 7.900663 6.100519 2.056953 6.153046 7.542117 4.098399 6.048171 8.320743 6.069175 7.611111 8.207984 7.885958 5.114238 9.695741 4.832537 4.482326 3.348422 5.751920 3.929961 6.099189 5.340169 1.099300 6.170930 9.301906 8.562038 5.567925 5.804778 8.085037 7.953957 8.156301 7.736564 7.568203 8.984760 7.602873 5.849345 4.839946 9.958186 10.275726 10.191258 3.072703 6.634207 3.641729 1.804084 0.000000 6.874135 6.212529 2.131464 4.808759 8.193280 4.651269 6.648150 8.852861 6.740336 8.208413 8.686102 8.823502 5.927952 10.213978 4.953029 4.150134 2.804547 5.153553 2.849164 5.170991 4.194080 1.104547 6.470136 9.909863 8.874815 6.040997 6.742814 8.851958 8.364751 8.408425 8.264102 8.620178 9.908269 8.615703 6.662659 5.947855 10.644320 10.750641 10.591945 3.756153 6.155806 2.339002 1.814384 1.804242 0.000000 2.490141 6.722613 5.673181 0.995382 10.259031 7.137525 9.123089 11.049056 9.972639 11.145201 9.836276 11.264707 8.522255 11.113850 6.163672 4.713317 4.413702 3.923372 3.236047 2.539607 1.971765 5.998202 8.406177 12.059315 10.605891 9.441456 10.455934 12.108382 11.244049 9.223991 9.264565 11.615861 12.156306 10.908008 8.676837 9.183867 11.761816 11.767377 10.905569 6.975271 4.664252 3.537490 5.751841 7.094553 5.768916 0.000000 0.4429602 0.1129352 0.0960450 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= 264 264 264 264 264 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14193 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1417.37760871370 -1417.38080195460 -0.003193240904 -1417.65232754721 -0.271525592614 -1417.66867977836 -0.016352231141 -1417.77691017396 -0.108230395603 -1417.78082148260 -0.003911308639 -1417.78142835789 -0.000606875296 -1417.78156388929 -0.000135531401 -1417.78157046385 -0.000006574551 -1417.78149240855 0.000078055297 -1417.78149247816 -0.000000069606 -1417.78149297752 -0.000000499366 -1417.78149343428 -0.000000456758 -1417.78149346256 -0.000000028277 -1417.78149346622 -0.000000003665 -1417.78149346654 -0.000000000316 -1417.78149346662 -0.000000000080 -1417.78149346656 0.000000000061 -1417.78149347 18 1.412557254969e+03 -7.333772561201e+03 2.489419025934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58453476e+00 -4.36775726e-01 -1.41095347e+00 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 17 8 8 8 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 1 1 1 1 1 1 -0.017856836 0.019116501 0.049621439 0.030919267 0.005163223 0.050681980 0.007507008 -0.006652465 -0.014896964 -0.032295279 0.012517162 0.012693196 0.002764722 0.002044864 0.003467741 0.005994619 -0.008274462 -0.007466607 -0.007897153 0.009930524 -0.003420344 0.011140197 0.012550970 0.004006374 -0.005146215 -0.000837580 -0.011739900 0.013134651 0.007223526 -0.011764459 -0.017368922 -0.001175874 0.015558959 0.006383886 -0.017446952 0.000729887 -0.010965307 -0.004066259 0.009240806 0.006056823 0.001245847 0.010909933 -0.020754076 -0.011555188 -0.055267412 -0.005980595 0.004899984 0.011427073 0.003321152 0.001332876 0.008272625 0.009852082 -0.002001068 0.001511236 0.002928334 -0.001718529 -0.002693684 0.008993254 -0.013844657 -0.039568763 0.013613222 -0.003813558 -0.000234966 0.008968642 -0.003224476 -0.003401594 0.009046577 -0.014379341 0.000089687 -0.007083267 -0.001693908 0.000847496 -0.004516387 -0.008045299 -0.000503057 0.000601265 -0.002077500 0.003827562 -0.000041290 -0.000706275 0.003183952 -0.002337640 -0.000027508 0.002130385 -0.000455834 -0.002940414 0.003582769 0.006816886 -0.008215587 -0.004429166 0.013055934 0.008523155 -0.008147872 -0.001827817 0.004607624 0.000246715 -0.002975087 0.005586376 -0.002558645 0.002062771 0.005976403 -0.000770691 -0.003397812 0.006701790 -0.005532953 -0.001996521 0.005531567 0.004540106 0.001278616 -0.003751433 0.000473145 0.003578680 0.003349522 -0.002083328 -0.002180879 -0.000137711 -0.003032456 -0.008629451 0.003453411 0.004991210 -0.001876152 -0.000721701 -0.004381446 -0.001497026 0.000436828 0.000003199 -0.005667059 -0.002751698 -0.001724195 -0.005743181 -0.000342860 -0.006423265 -0.004006402 0.003728360 -0.003773475 0.004477600 -0.003518209 -0.008222233 0.055267412 0.011618963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1417.80622889672 -1417.80624148980 -0.000012593078 -1417.80624143600 0.000000053796 -1417.80624155815 -0.000000122152 -1417.80624156148 -0.000000003322 -1417.80624156296 -0.000000001487 -1417.80624156317 -0.000000000206 -1417.80624156315 0.000000000015 -1417.80624156 8 1.411813847901e+03 -7.269736304009e+03 2.457785067500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.798820 -18.910716 -18.890198 -18.832930 -14.253998 -14.127990 -10.104534 -10.089866 -10.087921 -10.082259 -10.081474 -10.081067 -10.076236 -10.069401 -10.055060 -10.052204 -10.042344 -10.040379 -10.020772 -10.020664 -10.014584 -10.008678 -9.277520 -7.103269 -7.089791 -7.088983 -1.081842 -1.075371 -1.061046 -1.046870 -0.949709 -0.901282 -0.878628 -0.861672 -0.837955 -0.829600 -0.798797 -0.792245 -0.780842 -0.756198 -0.733259 -0.714518 -0.685425 -0.675105 -0.668876 -0.655740 -0.634207 -0.610924 -0.604116 -0.599867 -0.591865 -0.583194 -0.564177 -0.552525 -0.539104 -0.538083 -0.528549 -0.518353 -0.516899 -0.511743 -0.501317 -0.499184 -0.498381 -0.495030 -0.480206 -0.479952 -0.474399 -0.470605 -0.466432 -0.460165 -0.455867 -0.452583 -0.448917 -0.440986 -0.438629 -0.435133 -0.427262 -0.413045 -0.402083 -0.397848 -0.394440 -0.367436 -0.354850 -0.325477 -0.311755 -0.311460 -0.291376 -0.167089 -0.131614 -0.110794 -0.106742 -0.087040 -0.079836 -0.074924 -0.069401 -0.066643 -0.056943 -0.050743 -0.037711 -0.032538 -0.028504 -0.024691 -0.020875 -0.013792 -0.009664 -0.002740 0.006419 0.010721 0.018925 0.020351 0.023876 0.026518 0.033248 0.042376 0.053030 0.059774 0.061046 0.063985 0.070515 0.072969 0.073793 0.077099 0.084020 0.089520 0.097162 0.101997 0.110556 0.112898 0.117571 0.130712 0.134117 0.135438 0.139049 0.146638 0.152590 0.157769 0.165521 0.167371 0.175253 0.178193 0.184077 0.184973 0.192636 0.197530 0.210378 0.212916 0.214624 0.216017 0.218568 0.225925 0.230863 0.237187 0.254303 0.254894 0.262517 0.269818 0.272846 0.277792 0.280074 0.286155 0.295881 0.298158 0.301077 0.310788 0.315678 0.320995 0.327097 0.329790 0.345592 0.355496 0.356944 0.364584 0.370394 0.397384 0.422208 0.426292 0.432079 0.443939 0.450352 0.458267 0.472309 0.481353 0.509985 0.516641 0.528584 0.534253 0.553267 0.579344 0.581084 0.603563 0.619289 0.631357 0.646546 0.648067 0.674732 0.680571 0.683278 0.695012 0.701563 0.727513 0.737708 0.750524 0.760395 0.779306 0.789403 0.795900 0.808979 0.818253 0.837802 0.844919 0.863238 0.867729 0.887219 0.890051 0.898602 0.903156 0.927238 0.935633 0.950958 0.954130 0.960846 0.968054 0.977851 0.984622 0.995817 1.007122 1.015214 1.030271 1.040288 1.054680 1.060060 1.075640 1.090594 1.091006 1.106324 1.115993 1.132729 1.148817 1.174553 1.181788 1.230553 1.244944 1.275808 1.322211 1.385050 1.434918 1.448869 1.615891 1.647507 1.698621 5.784584 5.820558 5.829082 8.744662 22.168840 22.302844 22.391475 22.414976 22.416821 22.431908 22.436261 22.481969 22.486760 22.506480 22.508369 22.518033 22.550728 22.587626 22.605578 22.688672 31.333359 31.417938 41.415326 41.448676 41.484696 217.649685 137.016894 29.116800 29.116278 29.117521 22.049491 22.044547 15.956664 15.957623 15.956973 15.955800 15.956198 15.955944 15.957709 15.957661 15.954703 15.958295 15.957415 15.956801 15.952769 15.956115 15.953422 15.952910 21.398572 20.479697 20.497087 20.498780 2.527544 2.576291 1.743696 2.380546 2.120840 1.977556 1.430189 2.288654 1.529515 1.445650 1.708689 1.437610 1.928985 1.617806 1.875946 1.436812 1.610301 1.462296 1.506072 1.551054 1.595985 1.183518 1.600867 1.518085 1.241314 1.315975 1.237515 1.293771 1.088001 1.750824 1.289557 1.269050 1.601193 1.115195 1.322784 1.262767 1.237633 1.292561 1.293214 1.431404 1.573511 1.402697 1.290707 1.314334 1.395656 1.344075 1.908328 1.268452 1.719338 1.581485 1.152725 1.611277 2.183387 2.170828 1.916753 2.411188 1.961736 2.015463 2.034558 1.994752 1.925742 1.889923 1.689796 2.537958 1.912378 1.860562 1.944730 1.474040 1.926900 1.560992 1.564440 1.173680 1.264626 1.751252 1.241825 1.181754 1.449540 1.241770 1.188558 1.233129 1.317365 1.453457 1.935704 1.749531 1.299083 1.358553 1.316043 1.330799 1.283729 1.455947 1.379208 1.564083 1.443083 1.430437 1.482978 1.821305 1.824726 1.512520 1.645622 1.825048 1.492967 1.452882 1.371663 1.304956 1.417967 1.654450 1.398401 1.639684 1.607648 1.876605 1.820385 1.615398 1.617799 1.488628 1.631936 1.735365 1.628916 1.876317 1.760230 1.662670 1.483751 1.639412 1.711655 1.631612 1.643376 1.713003 1.568919 1.802002 1.850879 2.163542 1.997072 2.331429 1.996365 1.840736 1.728848 1.773528 1.809872 1.873386 1.983163 1.835536 2.320475 1.969349 2.021778 2.213872 1.738458 2.735885 2.142972 1.827407 1.853443 1.666938 2.030594 2.114282 2.000253 2.956490 2.075134 2.078251 2.214541 2.780814 2.384362 2.526301 2.379953 2.749529 2.891851 2.520190 2.397114 2.629011 2.800623 2.675356 2.622708 2.756309 2.571872 2.624850 2.627353 2.695138 2.864726 2.642307 2.840386 2.927014 2.917140 2.756260 2.980032 2.937078 2.725678 2.900892 2.908764 3.046841 2.972030 2.968862 2.949661 2.684564 2.669308 2.843883 2.609368 2.816735 2.552232 2.930895 2.673496 2.693817 2.798385 2.755104 2.692284 2.705024 2.780972 3.028569 3.220112 2.725921 2.706779 3.262454 2.733775 2.868850 2.754899 2.961483 3.039170 2.747806 2.771347 2.879197 3.483027 3.125704 3.101610 3.639245 4.273119 5.132893 5.161031 5.335912 16.515003 16.576058 16.512936 34.875557 57.408318 57.402727 57.407459 57.392727 57.410102 57.410247 57.400536 57.397407 57.404669 57.389805 57.392931 57.393328 57.377046 57.397934 57.396874 57.384554 80.069459 80.072498 105.845662 105.842252 105.843130 561.959668 1.411813847901D+03 PT6269.300S 2017-11-14T13:32:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74385 1.22400 0.97498 1.00981 1.09098 0.93505 1.80006 1.79900 1.78805 0.22732 0.22788 0.22848 0.89074 0.87270 0.73576 0.89919 0.89287 0.67790 1.13247 0.85924 0.96396 0.87354 1.19128 1.10133 1.09558 0.37161 0.42211 0.30876 1.13226 0.85948 0.93373 0.90947 1.17226 1.26068 1.01185 0.40613 0.44987 0.21724 1.13230 0.85943 0.95066 0.89526 1.05987 1.23841 1.16066 0.30118 0.44751 0.34259 1.15953 0.83073 0.83168 0.79983 0.98948 0.97933 1.00002 0.18691 0.15477 0.20189 1.15915 0.83110 0.82144 0.72956 0.97239 1.11963 1.02363 0.16725 0.38589 0.19021 1.17450 0.81385 0.74132 0.56587 0.77602 0.92727 0.84261 -0.02326 0.11835 0.04093 1.17440 0.81405 0.73876 0.63957 0.88510 0.82254 0.90099 0.17710 0.15331 0.09332 1.17426 0.81421 0.72150 0.63944 0.86769 0.92899 0.87601 0.11532 0.26214 0.11130 1.17426 0.81425 0.72189 0.63801 0.87846 0.94574 0.84726 0.12915 0.22507 0.07812 1.17439 0.81411 0.74014 0.62172 0.93572 0.98130 0.69246 0.07979 0.25125 0.00366 1.17426 0.81423 0.73532 0.72185 0.94029 0.77147 0.97100 0.18284 0.07455 0.20650 1.17427 0.81420 0.72833 0.67201 0.78843 0.88331 0.97863 0.05875 0.11993 0.23324 1.17418 0.81436 0.71967 0.72361 0.88593 0.93720 0.90912 0.15362 0.20495 0.19231 1.17452 0.81393 0.78859 0.24659 0.90108 0.76875 0.82272 0.06218 0.15236 0.09795 1.17423 0.81388 0.74035 0.50281 0.87976 0.86589 0.89628 -0.05411 0.19244 -0.12639 1.17446 0.81381 0.77131 0.34396 0.92963 0.80337 0.79055 -0.04139 0.15417 -0.05187 1.17437 0.81395 0.75314 0.55771 0.91476 0.77568 0.92623 0.06438 0.17127 0.16482 1.17422 0.81410 0.74236 0.53902 0.90959 0.84476 0.91290 0.11620 0.23538 0.16349 1.17436 0.81396 0.72703 0.74567 0.92708 0.86439 0.78294 0.11098 0.22064 -0.01884 1.17444 0.81391 0.77619 0.28797 0.78394 0.81627 0.93236 -0.00065 0.12768 -0.13929 1.17437 0.81429 0.75003 0.69646 0.87601 0.97325 0.77936 0.15579 0.19175 0.11085 0.51256 0.15137 0.51277 0.20649 0.51301 0.20817 0.51006 0.22139 0.51434 0.23567 0.51353 0.22157 0.51031 0.22497 0.51094 0.22412 0.50897 0.20215 0.51006 0.21988 0.50885 0.21784 0.50964 0.22139 0.50993 0.25693 0.51364 0.23815 0.51010 0.25056 0.50999 0.24941 0.50275 0.22562 0.47004 0.15279 0.50260 0.19621 0.50745 0.21237 0.50974 0.24154 0.51197 0.24138 0.51011 0.24423 0.46941 0.15342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O 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 H H H H H H -0.018605 -0.319875 -0.352989 -0.387856 -0.134183 -0.400244 0.022533 -0.399129 -0.510861 -0.452212 -0.294523 -0.592322 -0.451076 -0.714960 0.171333 0.114844 0.312004 -0.316308 -0.452022 -0.348198 0.427191 -0.522160 0.336068 0.280742 0.278819 0.268550 0.249987 0.264901 0.264727 0.264942 0.288880 0.270066 0.273310 0.268972 0.233131 0.248212 0.239340 0.240599 0.271628 0.377174 0.301188 0.280178 0.248728 0.246651 0.245665 0.377162 1.00000 5.05968375e+00 -6.15529302e-01 -1.58930778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8604 -1.5645 -4.0396 13.5704 -36.4998 -126.9542 -114.7527 -7.7220 5.0905 4.9187 56.2357 -34.2186 -22.0171 -7.7220 5.0905 4.9187 265.0144 -126.8923 -121.2378 11.4187 -34.3908 -12.2683 -12.8352 -45.7711 -28.9861 -30.8621 -8241.1727 -1104.5178 -2319.1632 552.9612 274.9033 769.0558 -353.7922 512.7842 -320.7667 -1712.8555 -1777.2954 -574.6252 -7.8151 79.3913 254.5990 0 -1417.8062416 6.949E-9 1.247E-5 41.8098934,-25.4407229,-16.3691705,-5.7410853,3.7846252,3.6569633 C01 [X(C16H24Cl1N2O3)] 4.8698873 -1.1702481 -1.9884669 @ 0.000005806 -0.000003370 -0.000003652 0.000002763 0.000006434 0.000001359 0.000004012 -0.000004001 0.000007197 0.000020409 -0.000000901 0.000001330 -0.000006395 -0.000012047 -0.000028360 -0.000012720 -0.000037300 -0.000042666 0.000020957 0.000002262 -0.000014875 -0.000000869 0.000002290 0.000031957 -0.000023461 -0.000016490 0.000025568 0.000007204 -0.000008170 -0.000000053 0.000008524 -0.000007524 0.000020323 0.000008261 0.000001340 0.000005733 0.000060450 -0.000008262 -0.000010215 -0.000014024 0.000005776 -0.000012673 -0.000036012 0.000016868 0.000037768 0.000022166 -0.000008834 -0.000008192 -0.000001633 0.000008823 0.000003965 -0.000000179 0.000004264 0.000013773 0.000000949 -0.000004108 -0.000009875 -0.000005594 0.000002726 -0.000002788 -0.000015562 0.000011396 0.000012291 0.000000419 0.000011945 0.000003237 -0.000027785 0.000000561 -0.000005231 0.000003670 -0.000011477 -0.000000244 0.000002814 -0.000007751 0.000004924 0.000003617 0.000003698 -0.000001409 -0.000002027 0.000001163 -0.000001996 -0.000000009 0.000001701 -0.000001658 0.000000392 -0.000001492 0.000000309 0.000007749 0.000005712 -0.000006978 -0.000004229 0.000001087 0.000005300 -0.000000116 0.000002864 -0.000007526 0.000002659 -0.000006607 -0.000004834 0.000007441 0.000003184 -0.000006125 -0.000022481 0.000024101 0.000002844 -0.000013626 -0.000003109 -0.000005589 0.000000739 -0.000004795 -0.000001303 0.000002481 -0.000001132 0.000000102 -0.000000427 -0.000009509 0.000001778 -0.000009647 0.000020412 -0.000003719 0.000000917 0.000000169 -0.000000035 0.000001053 0.000003778 0.000000164 0.000000540 0.000003899 -0.000000305 0.000000271 0.000004857 -0.000000587 0.000000117 0.000004030 0.000000537 0.000000416 0.000001539 0.000000430 303.6357999999998 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206708 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6357999999998 1 1 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15436.inp" -scrdir="/scratch/" chk=000206708-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 000206708 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 35 16 16 16 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000527 0.000089 0.095144 0.025449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.827997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.3311862386 276 636 276 87 87 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6357999999998 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355193 0.000000 6.040157 4.241411 0.000000 3.074804 6.448481 4.847391 0.000000 8.976217 3.724625 6.393997 9.873946 0.000000 6.538814 2.306489 2.652683 6.557476 3.810188 0.000000 8.129609 3.065105 4.928105 8.646842 1.570639 2.482479 0.000000 9.766371 4.813589 7.271454 10.675748 1.543236 4.878278 2.415864 0.000000 9.216659 4.479000 5.377264 9.413868 2.456465 3.409016 1.545674 2.477280 0.000000 10.176552 5.378118 6.879760 10.660628 2.461350 4.799391 2.488319 1.545662 1.563145 0.000000 8.250161 3.174919 6.755471 9.586797 1.548897 4.164823 2.563338 2.557596 3.818326 3.823205 0.000000 10.070985 4.717321 6.997376 10.825590 1.521753 4.441510 2.552489 2.511376 3.097903 3.107295 2.535373 0.000000 7.708059 2.722138 4.007003 7.983899 2.623615 1.461584 1.555125 3.851889 2.636238 3.881111 3.246825 3.009351 0.000000 9.346907 4.536013 8.264377 10.934977 2.587258 5.660141 3.957804 3.147410 5.004971 4.628866 1.531526 3.049444 4.649509 0.000000 5.265881 1.283476 2.959216 5.724604 4.231645 1.388213 3.133432 5.286048 4.306680 5.496927 4.099891 5.109513 2.450125 5.562388 0.000000 4.138555 2.432340 2.426142 4.236306 5.685836 2.473732 4.503792 6.634301 5.490597 6.735792 5.504752 6.590508 3.813727 6.936348 1.491311 0.000000 4.633118 3.764205 1.407413 3.683508 6.630684 2.998343 5.270034 7.525891 5.975499 7.364913 6.687159 7.419978 4.456878 8.165986 2.608612 1.434060 0.000000 2.809944 2.803968 3.715263 3.731941 6.415512 3.731344 5.438111 7.315917 6.540521 7.621308 5.923075 7.434958 4.916895 7.220788 2.467770 1.419627 2.444955 0.000000 4.106464 4.904642 2.460629 2.386770 7.981153 4.404442 6.633438 8.829595 7.301949 8.664852 7.949488 8.813538 5.861923 9.401348 3.879155 2.473134 1.408472 2.822808 0.000000 1.823960 4.197183 4.216351 2.470234 7.787546 4.916919 6.751737 8.635917 7.755508 8.868377 7.303363 8.810349 6.202910 8.578800 3.769505 2.448458 2.809591 1.393474 2.441089 0.000000 2.787259 5.090128 3.745298 1.381413 8.501413 5.208763 7.287554 9.337219 8.108931 9.355827 8.229517 9.446070 6.621963 9.596578 4.343338 2.855907 2.445630 2.448933 1.412825 1.420429 0.000000 6.893330 5.714976 1.474353 5.053978 7.672894 4.010325 6.170378 8.483345 6.382199 7.910340 8.155975 8.171245 5.246026 9.664513 4.432979 3.778521 2.479176 4.923895 2.859451 5.117348 4.272155 0.000000 7.300104 2.502142 4.789017 7.999864 2.114877 2.511282 1.103304 2.689368 2.194361 2.942437 2.558185 3.429477 2.160592 4.022786 2.702272 3.964998 4.871998 4.723685 6.153644 6.021129 6.656023 6.113501 0.000000 10.681953 5.676559 8.296869 11.709701 2.173361 5.838222 3.382895 1.100128 3.397464 2.235172 2.966145 2.625071 4.690856 3.010028 6.246353 7.634108 8.561934 8.274254 9.877451 9.613840 10.363689 9.504930 3.735893 0.000000 9.210310 4.599994 7.333294 10.305746 2.134554 5.037475 2.770822 1.102586 3.016045 2.206748 2.578076 3.416486 4.258107 3.180535 5.184878 6.428181 7.406997 6.937971 8.629124 8.215228 9.000423 8.597967 2.582454 1.792848 0.000000 8.860789 4.617743 4.924972 8.853489 3.365706 3.413379 2.178832 3.254418 1.101689 2.223516 4.546726 4.171053 3.104830 5.825217 4.249390 5.201855 5.530076 6.265264 6.770009 7.367713 7.607556 5.837307 2.397760 4.244081 3.509516 0.000000 9.856655 5.079339 5.436953 9.827246 3.010962 3.625160 2.200544 3.224473 1.104351 2.212891 4.461820 3.125504 2.740865 5.581749 4.763220 5.928289 6.248100 7.105546 7.594734 8.298864 8.533697 6.290030 3.082627 3.954714 3.963160 1.771729 0.000000 11.193501 6.270511 7.567963 11.586029 3.043816 5.515040 3.264204 2.201056 2.212539 1.102242 4.494457 3.174320 4.456816 5.100124 6.354101 7.625243 8.182927 8.581432 9.509279 9.838739 10.277353 8.507176 3.918493 2.431467 3.068213 2.946516 2.353790 0.000000 10.310996 5.875906 7.229599 10.777915 3.349912 5.379127 3.231831 2.180884 2.224504 1.101523 4.522865 4.173358 4.682290 5.299564 5.967822 7.071520 7.658743 7.887010 8.876117 9.058977 9.525280 8.209212 3.381735 2.812618 2.382782 2.388323 2.972297 1.771721 0.000000 7.571745 2.844013 6.569846 9.026240 2.129515 4.148692 2.693698 2.712987 3.911496 3.916646 1.102828 3.450164 3.555267 2.190612 3.838050 5.108388 6.347626 5.378202 7.528577 6.716781 7.699893 7.996495 2.226185 3.310225 2.288008 4.409779 4.752780 4.778857 4.380595 0.000000 7.713327 2.577971 6.230352 9.008564 2.144939 3.667673 2.729715 3.476143 4.186431 4.539411 1.101496 2.793497 2.841704 2.195551 3.522939 4.924474 6.120630 5.348228 7.374525 6.732242 7.649707 7.642847 2.776235 3.942565 3.573125 4.877221 4.687507 5.185091 5.310371 1.762113 0.000000 10.618407 5.318259 6.947148 11.098553 2.154138 4.575049 2.707594 2.752847 2.708300 2.775153 3.484757 1.099852 3.155244 4.084480 5.480031 6.907971 7.558931 7.898270 8.965376 9.237363 9.733876 7.986204 3.734903 2.906659 3.791789 3.797139 2.419252 2.563312 3.873002 4.265572 3.748091 0.000000 10.821738 5.497235 8.071720 11.764947 2.150861 5.485256 3.497554 2.724192 3.954579 3.570823 2.815226 1.099056 4.073534 2.738060 6.042465 7.532758 8.437433 8.276184 9.819019 9.665208 10.383615 9.264395 4.247549 2.379882 3.606388 5.033908 4.028966 3.485138 4.565704 3.782419 3.249732 1.794032 0.000000 9.737033 4.430071 6.685273 10.468950 2.154584 4.155834 2.866169 3.467817 3.701439 4.049097 2.721008 1.099633 2.742908 3.294990 4.799863 6.262034 7.086783 7.105974 8.469002 8.469499 9.095817 7.861826 3.722650 3.658212 4.246289 4.704537 3.612969 4.169355 5.113995 3.715242 2.531782 1.800262 1.794508 0.000000 7.656485 2.528821 4.615493 8.217582 2.661134 2.091220 2.194606 4.127820 3.505606 4.507397 2.851401 2.855275 1.107001 4.121737 2.629593 4.041784 4.872088 4.955808 6.233946 6.283947 6.850198 5.903407 2.689681 4.815579 4.520780 4.105776 3.618987 5.039907 5.380736 3.354504 2.144695 3.309391 3.804568 2.266369 0.000000 8.580314 3.785007 4.176863 8.563318 3.164101 2.096136 2.201470 4.288009 2.716334 4.033941 4.064929 3.097150 1.103448 5.339756 3.343072 4.550914 4.922673 5.774989 6.318207 6.987115 7.239427 5.193996 3.046243 5.034957 4.893330 3.236929 2.362995 4.370259 4.903323 4.510251 3.701889 2.908981 4.187743 2.796909 1.793618 0.000000 10.053156 5.112444 8.647021 11.546900 2.938939 6.009610 4.374648 3.659087 5.368727 5.028885 2.212042 2.819462 4.851355 1.102946 6.060191 7.479390 8.652586 7.853481 9.927501 9.224866 10.195335 10.005808 4.672954 3.349636 3.967604 6.302955 5.750057 5.301715 5.835516 3.125267 2.559597 3.869846 2.284852 2.901655 4.204687 5.371901 0.000000 9.993513 5.277801 8.895369 11.592060 2.878254 6.311888 4.317226 2.856794 5.098234 4.391974 2.210745 3.419522 5.286798 1.103849 6.263611 7.622481 8.827911 7.908215 10.061081 9.250350 10.262216 10.274924 4.345305 2.464540 2.791916 5.894778 5.743574 4.813551 4.920874 2.585544 3.129473 4.310136 2.930904 3.951652 4.934177 5.933988 1.796984 0.000000 8.967974 4.591309 8.611579 10.821798 3.510330 6.097229 4.702541 4.092403 5.882138 5.586066 2.140990 4.061946 5.266960 1.104083 5.757655 7.019490 8.340740 7.091828 9.487637 8.397450 9.525125 10.053553 4.579078 4.016259 3.910974 6.613398 6.515847 6.139959 6.175984 2.472929 2.515686 5.124066 3.792430 4.138561 4.632022 6.062872 1.770897 1.773771 0.000000 6.745585 3.219867 1.831978 6.281184 4.657141 1.029274 3.228285 5.627436 3.798236 5.307599 5.157925 5.171783 2.198422 6.650135 2.081924 2.614324 2.599392 4.015825 3.974339 5.001701 5.005131 3.060765 3.324106 6.603561 5.831414 3.614545 3.829420 5.950089 5.827783 5.139134 4.675724 5.129289 6.252039 4.884723 2.925718 2.389779 6.961687 7.274200 7.118854 0.000000 2.975980 2.396474 4.577930 4.639940 6.034369 3.985758 5.292033 6.930900 6.533007 7.447227 5.313202 7.107039 4.924266 6.488968 2.602092 2.154963 3.426963 1.094069 3.916623 2.175875 3.449319 5.883984 4.513220 7.818716 6.478810 6.381936 7.186060 8.428461 7.731170 4.718603 4.760496 7.699835 7.846147 6.795853 4.799493 5.897000 7.165708 7.180040 6.241548 4.509824 0.000000 4.930430 5.901301 2.753756 2.557813 8.790432 5.115025 7.374354 9.608391 7.892885 9.307188 8.877287 9.555942 6.562606 10.353199 4.798927 3.478135 2.198973 3.913529 1.091590 3.414196 2.143471 2.548002 6.970116 10.667635 9.458349 7.295710 8.089599 10.099585 9.494654 8.489553 8.309635 9.611847 10.594043 9.212503 7.009802 6.878579 10.847874 11.000747 10.491469 4.507725 5.007521 0.000000 6.842738 6.165342 2.130942 4.798760 8.388772 4.626554 6.946513 9.316334 7.292694 8.834656 8.760686 8.816262 5.868129 10.240441 4.916088 4.120457 2.787575 5.119558 2.840793 5.142205 4.176387 1.104465 6.899535 10.317118 9.439029 6.827526 7.166973 9.421759 9.193910 8.640416 8.137697 8.686792 9.902202 8.390408 6.375044 5.812067 10.532843 10.929897 10.563798 3.734217 6.115783 2.351796 0.000000 7.900663 6.100520 2.056953 6.153046 7.542116 4.098399 6.048170 8.320742 6.069175 7.611111 8.207985 7.885957 5.114238 9.695740 4.832537 4.482327 3.348423 5.751920 3.929961 6.099190 5.340169 1.099301 6.170930 9.301906 8.562038 5.567924 5.804777 8.085036 7.953958 8.156301 7.736564 7.568204 8.984760 7.602873 5.849344 4.839946 9.958185 10.275726 10.191258 3.072702 6.634207 3.641730 1.804085 0.000000 6.874135 6.212529 2.131464 4.808758 8.193281 4.651270 6.648150 8.852861 6.740337 8.208413 8.686103 8.823502 5.927952 10.213978 4.953029 4.150134 2.804547 5.153553 2.849164 5.170991 4.194080 1.104547 6.470136 9.909863 8.874814 6.040997 6.742815 8.851958 8.364751 8.408426 8.264103 8.620179 9.908269 8.615703 6.662659 5.947856 10.644320 10.750642 10.591945 3.756153 6.155807 2.339002 1.814384 1.804242 0.000000 2.490140 6.722613 5.673180 0.995382 10.259030 7.137524 9.123089 11.049055 9.972638 11.145200 9.836276 11.264706 8.522254 11.113849 6.163671 4.713317 4.413701 3.923372 3.236046 2.539606 1.971764 5.998201 8.406176 12.059315 10.605890 9.441455 10.455933 12.108381 11.244049 9.223990 9.264564 11.615861 12.156305 10.908007 8.676836 9.183867 11.761815 11.767377 10.905568 6.975270 4.664252 3.537490 5.751840 7.094553 5.768916 0.000000 C16H24ClN2O3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6357999999998 AuxInfo=1/0/N:14,12,22,11,10,9,8,18,19,13,7,16,20,21,17,15,1,6,5,4,2,3/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.4,21.1/rA:46ClO1OON4NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8s9;s5;s5;s6s7;s11;s2s6;s15;s3s16;s16;s17;s1s18;s4s19s20;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s18;s19;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4429602 0.1129352 0.0960450 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= 17020 NPrTT= 84788 LenC2= 14193 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1417.41113528654 -1417.22040715086 0.190728135675 -1417.58184598099 -0.361438830128 -1417.69972448065 -0.117878499663 -1417.78875226075 -0.089027780101 -1417.80379439382 -0.015042133072 -1417.80573764608 -0.001943252254 -1417.80616710878 -0.000429462700 -1417.80622483235 -0.000057723575 -1417.80622747179 -0.000002639441 -1417.80624376076 -0.000016288968 -1417.80624402393 -0.000000263163 -1417.80624403128 -0.000000007358 -1417.80624432879 -0.000000297508 -1417.80624435597 -0.000000027176 -1417.80624435701 -0.000000001040 -1417.80624435728 -0.000000000274 -1417.80624435731 -0.000000000034 -1417.80624435725 0.000000000062 -1417.80624436 19 1.411813819386e+03 -7.269736200160e+03 2.457784950178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273006. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.11D+02 1.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.72D+02 2.37D+00. 138 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.68D-01 7.40D-02. 138 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.52D-04 2.53D-03. 80 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.01D-07 3.10D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.75D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.03D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.656 10.240 224.037 -13.427 -2.312 129.633 467.824 16.991 420.405 -39.476 -12.076 210.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4799.900S 2017-11-14T13:52:26.000+01:00 -100.79882 -18.91071 -18.89021 -18.83292 -14.25400 -14.12799 -10.10454 -10.08988 -10.08791 -10.08225 -10.08148 -10.08107 -10.07623 -10.06942 -10.05506 -10.05221 -10.04233 -10.04037 -10.02078 -10.02066 -10.01459 -10.00869 -9.27752 -7.10327 -7.08980 -7.08899 -1.08184 -1.07538 -1.06104 -1.04687 -0.94971 -0.90128 -0.87862 -0.86167 -0.83796 -0.82960 -0.79880 -0.79224 -0.78084 -0.75620 -0.73326 -0.71452 -0.68543 -0.67510 -0.66888 -0.65574 -0.63421 -0.61092 -0.60412 -0.59987 -0.59186 -0.58320 -0.56417 -0.55252 -0.53910 -0.53809 -0.52855 -0.51835 -0.51690 -0.51174 -0.50132 -0.49918 -0.49838 -0.49503 -0.48021 -0.47995 -0.47440 -0.47061 -0.46643 -0.46016 -0.45587 -0.45258 -0.44892 -0.44099 -0.43863 -0.43514 -0.42726 -0.41305 -0.40209 -0.39785 -0.39444 -0.36744 -0.35485 -0.32548 -0.31176 -0.31146 -0.29138 -0.16710 -0.13161 -0.11079 -0.10674 -0.08703 -0.07983 -0.07492 -0.06939 -0.06663 -0.05694 -0.05072 -0.03771 -0.03255 -0.02851 -0.02469 -0.02088 -0.01378 -0.00965 -0.00273 0.00642 0.01073 0.01893 0.02034 0.02387 0.02652 0.03325 0.04239 0.05304 0.05977 0.06105 0.06398 0.07052 0.07295 0.07378 0.07710 0.08401 0.08952 0.09715 0.10201 0.11056 0.11289 0.11757 0.13071 0.13412 0.13539 0.13906 0.14663 0.15259 0.15778 0.16553 0.16736 0.17524 0.17814 0.18408 0.18499 0.19264 0.19751 0.21037 0.21291 0.21462 0.21600 0.21854 0.22591 0.23085 0.23722 0.25431 0.25487 0.26251 0.26983 0.27284 0.27781 0.28006 0.28616 0.29587 0.29819 0.30108 0.31079 0.31570 0.32098 0.32709 0.32977 0.34559 0.35548 0.35692 0.36458 0.37038 0.39739 0.42221 0.42626 0.43205 0.44396 0.45038 0.45827 0.47226 0.48135 0.51001 0.51663 0.52859 0.53425 0.55326 0.57935 0.58111 0.60359 0.61929 0.63138 0.64654 0.64810 0.67469 0.68057 0.68329 0.69501 0.70156 0.72752 0.73771 0.75051 0.76039 0.77931 0.78942 0.79587 0.80898 0.81824 0.83780 0.84491 0.86323 0.86773 0.88722 0.89005 0.89857 0.90315 0.92723 0.93560 0.95096 0.95412 0.96083 0.96805 0.97786 0.98462 0.99577 1.00712 1.01521 1.03027 1.04027 1.05465 1.06005 1.07564 1.09059 1.09097 1.10632 1.11598 1.13273 1.14880 1.17452 1.18178 1.23049 1.24494 1.27581 1.32222 1.38504 1.43491 1.44887 1.61586 1.64749 1.69862 5.78459 5.82057 5.82906 8.74466 22.16883 22.30284 22.39147 22.41498 22.41682 22.43191 22.43627 22.48197 22.48675 22.50647 22.50836 22.51803 22.55073 22.58762 22.60557 22.68867 31.33336 31.41793 41.41532 41.44868 41.48470 217.64968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O 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 H H H H H H -0.018637 -0.319862 -0.352990 -0.387827 -0.134279 -0.400280 0.022242 -0.398912 -0.510526 -0.452346 -0.294357 -0.592245 -0.451234 -0.715038 0.171356 0.115056 0.311682 -0.316199 -0.452008 -0.348162 0.427144 -0.522127 0.336087 0.280726 0.278738 0.268490 0.249932 0.264913 0.264733 0.264911 0.288866 0.270051 0.273315 0.268980 0.233214 0.248297 0.239334 0.240602 0.271630 0.377219 0.301129 0.280178 0.248724 0.246657 0.245648 0.377175 1.00000 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 Cl O O O N N C C C C C C C C C C C C C C C C -0.018637 -0.319862 -0.352990 -0.010652 -0.134279 -0.023061 0.358329 0.160552 0.007895 0.077300 0.259420 0.220101 0.030278 0.036527 0.171356 0.115056 0.311682 -0.015070 -0.171829 -0.348162 0.427144 0.218902 1.00000 5.17947943e+00 1.47985124e+00 1.35326668e-01 2.85656483e+02 1.02398019e+01 2.24037401e+02 -1.34269544e+01 -2.31152294e+00 1.29632715e+02 -13.9899 -5.3291 -0.0026 -0.0022 -0.0018 3.4904 20.3403 28.0909 37.7988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8303 27.3010 37.2524 51.0682 70.4833 80.7395 91.4812 110.3986 114.8622 136.1048 166.9095 182.7184 195.8418 209.1068 216.7687 227.0045 230.6101 253.0733 272.7408 278.5658 307.2384 321.0300 335.2029 353.7908 369.3093 372.9738 380.5091 416.6696 452.3501 457.1583 464.5577 489.6808 498.1250 569.1175 579.5557 614.9984 630.0670 636.9054 654.5666 688.1540 711.0864 711.5804 719.7384 756.0792 767.6410 781.9810 797.1750 835.7773 854.5486 877.2071 887.3321 909.1748 927.6713 938.0947 965.6301 979.2157 1003.6170 1015.8868 1026.8518 1044.1611 1047.2934 1084.7878 1097.2597 1114.6206 1117.2581 1121.0689 1136.4215 1154.5353 1161.0013 1165.7334 1190.6714 1192.3238 1213.7386 1232.1823 1233.5075 1245.2162 1249.1528 1260.7028 1293.5022 1300.3532 1307.0079 1316.1635 1330.0260 1341.1359 1357.6492 1377.9436 1394.5731 1402.9592 1408.5578 1413.9720 1433.5742 1439.8936 1450.4728 1454.5575 1469.6004 1470.8259 1471.4712 1473.9235 1479.1936 1481.7542 1484.2079 1490.0149 1496.8167 1499.6620 1507.7776 1551.7577 1579.5972 1623.2069 2989.4715 2992.8666 3001.6365 3018.1984 3035.6036 3040.7131 3046.6692 3047.1513 3054.1421 3075.2501 3086.4656 3091.0808 3091.2909 3097.3158 3104.8608 3120.8453 3128.3185 3140.4785 3148.8867 3151.3298 3168.6011 3193.2043 3410.1655 3491.8522 3.9918 4.2430 4.2927 2.8594 4.7141 2.2285 4.4125 5.4369 3.1459 2.7715 6.1341 4.8770 2.5814 2.2538 1.4928 1.9955 3.0870 2.2288 2.1347 2.5223 2.1550 7.4552 2.2919 3.2763 3.6140 2.7674 6.7785 3.5733 3.1118 4.4485 3.2011 3.5720 1.1038 3.3422 6.3913 4.4212 6.0905 4.4528 4.9547 3.6801 1.2663 4.8018 1.8995 4.5210 1.4112 1.8280 2.2165 1.8269 1.7603 2.6363 3.0456 2.1643 1.3762 6.8442 2.5564 2.2108 2.3215 3.5249 2.7096 3.3827 2.3381 1.9391 2.0680 1.2542 1.6307 3.3730 2.4227 1.3793 1.7286 1.7737 1.5896 1.6821 1.5915 1.2791 1.2392 2.2391 1.4823 1.3053 4.4445 1.2178 1.2403 1.2583 1.3467 1.2769 1.2906 1.2732 3.7367 1.2830 1.2188 2.7576 1.1524 1.1596 1.5408 1.0791 1.0493 1.0607 1.4636 1.0710 1.0682 1.3834 1.2401 1.0841 1.0921 1.0693 2.3115 4.4348 6.4378 6.9289 1.0313 1.0620 1.0375 1.0657 1.0328 1.0611 1.0636 1.0637 1.0858 1.0991 1.1007 1.1058 1.1012 1.0980 1.1028 1.1045 1.1072 1.1024 1.1044 1.1040 1.0921 1.0916 1.0820 1.0651 0.0009 0.0019 0.0035 0.0044 0.0138 0.0086 0.0218 0.0390 0.0245 0.0302 0.1007 0.0959 0.0583 0.0581 0.0413 0.0606 0.0967 0.0841 0.0936 0.1153 0.1199 0.4527 0.1517 0.2416 0.2904 0.2268 0.5782 0.3655 0.3751 0.5478 0.4070 0.5047 0.1614 0.6378 1.2648 0.9852 1.4245 1.0642 1.2508 1.0268 0.3772 1.4325 0.5798 1.5227 0.4899 0.6586 0.8299 0.7519 0.7574 1.1952 1.4129 1.0540 0.6978 3.5487 1.4044 1.2490 1.3777 2.1434 1.6833 2.1730 1.5109 1.3445 1.4670 0.9181 1.1993 2.4977 1.8434 1.0832 1.3728 1.4201 1.3278 1.4089 1.3814 1.1442 1.1109 2.0456 1.3628 1.2223 4.3813 1.2132 1.2484 1.2843 1.4036 1.3532 1.4015 1.4244 4.2818 1.4879 1.4248 3.2483 1.3954 1.4166 1.9099 1.3452 1.3352 1.3520 1.8671 1.3708 1.3770 1.7895 1.6095 1.4180 1.4417 1.4169 3.0961 6.2917 9.4641 10.7563 5.4303 5.6048 5.5074 5.7195 5.6072 5.7803 5.8166 5.8189 5.9672 6.1242 6.1776 6.2253 6.2003 6.2063 6.2637 6.3382 6.3843 6.4062 6.4518 6.4595 6.4601 6.5578 7.4137 7.6517 0.3583 1.0769 2.5047 2.7264 2.7130 1.1278 4.4787 0.5397 4.7693 3.7760 4.9370 1.9174 4.0343 0.4721 0.7275 1.3904 8.4897 0.9499 3.4218 8.5433 1.8303 1.8221 0.9604 0.5545 2.2361 1.8677 3.0889 18.3366 8.1881 4.0307 1.4612 13.0258 149.1509 0.8956 8.8733 2.9584 2.5930 3.1831 60.5305 1.2899 82.6529 11.5634 4.1655 19.4060 11.6981 35.1895 9.0240 3.4818 32.8765 16.6912 5.0984 3.6397 15.6409 54.2121 12.4882 11.7276 7.8851 12.2993 30.6683 7.5469 8.2058 9.6523 5.7552 0.4476 6.8908 83.2210 7.9188 47.9830 40.9562 33.4126 251.9734 1.1554 3.7273 9.5516 3.4127 36.6044 52.1564 19.6555 187.1369 14.5357 26.4842 6.1139 1.5416 5.3784 10.6924 23.4328 69.5485 12.6045 17.5411 15.6043 44.3474 20.3426 26.8301 17.2018 18.1541 30.8307 175.9491 44.7364 31.5822 150.2473 24.7089 24.8915 3.2752 9.8934 170.7881 109.5346 366.2069 119.9019 41.9706 39.6984 8.5755 12.0606 5.2568 16.4938 8.8189 0.6864 0.7322 10.0251 1.6655 21.9013 8.9659 6.4891 9.1687 13.2179 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