Gaussian 09 GINC-KIMIK2028 CBGUSER 000265054 EM64L-G09RevD.01 5-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 422.0940609999997 0 1 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3982.inp" -scrdir="/scratch/" chk=000265054.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 000265054 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 35 35 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 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 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 3 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 R50 R51 1 2 3 3 3 3 4 5 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 22 4 5 6 8 24 25 23 18 35 21 23 36 11 12 29 30 13 15 14 17 14 16 19 18 31 20 32 21 20 22 33 34 22 26 27 37 38 28 39 40 41 42 43 44 45 46 47 48 49 1.7176 1.7157 1.6331 1.6551 1.4697 1.7469 1.4607 1.4547 1.2109 1.4139 1.0335 1.4274 1.4181 1.0205 1.5123 1.5064 1.1092 1.1089 1.4311 1.3801 1.4346 1.3792 1.4634 1.3886 1.3853 1.4191 1.0938 1.3989 1.0893 1.4207 1.4136 1.4063 1.0896 1.086 1.4045 1.5031 1.5171 1.1073 1.107 1.5159 1.11 1.107 1.0982 1.1033 1.0977 1.0978 1.1011 1.0951 1.1032 1.0984 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 4 5 5 6 3 3 3 3 18 21 21 23 11 11 11 12 12 29 10 10 13 10 10 14 11 11 14 12 12 13 11 11 18 13 13 20 1 1 12 8 8 15 14 14 22 16 16 18 9 9 17 2 2 19 7 7 9 4 4 4 27 27 37 5 5 5 28 28 39 23 23 23 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 6 8 6 8 8 24 25 18 35 35 23 36 36 12 29 30 29 30 30 13 15 15 14 17 17 14 16 16 13 19 19 18 31 31 20 32 32 12 21 21 15 20 20 22 33 33 18 34 34 17 22 22 19 21 21 9 26 26 27 37 38 37 38 38 28 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 102.438 112.5823 105.8886 119.3585 96.1302 118.0472 118.0211 116.9654 124.3429 119.5973 116.0082 123.1386 115.8829 120.339 102.8197 112.1468 112.1739 111.8993 112.0311 105.9438 110.1945 128.1662 121.6392 110.5397 129.3247 120.1338 108.4887 120.0585 131.4522 107.957 120.5465 131.4959 117.8648 120.0554 122.0597 119.1147 120.7658 120.1195 119.8594 119.8883 120.2521 121.592 117.6987 120.7079 118.415 121.405 120.1796 120.6092 119.1587 120.2319 119.7377 121.8563 118.3849 118.1617 119.589 122.2433 122.0244 124.7076 113.268 103.486 107.2625 110.7103 112.0511 112.0519 110.935 112.0265 100.4137 109.3894 112.1509 112.5974 109.59 112.5029 109.606 112.4863 106.9106 108.1474 106.8861 111.5177 110.6038 111.7468 106.2489 108.4086 108.096 112.5088 111.8928 111.1122 107.1844 106.552 107.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 4 6 8 4 4 5 5 6 6 3 3 3 3 3 3 3 3 35 35 23 23 36 36 21 21 36 36 12 12 29 29 30 30 11 11 29 29 30 30 10 10 15 15 10 10 13 13 10 10 17 17 10 10 14 14 11 11 16 16 11 11 14 14 12 12 13 13 11 11 31 31 13 13 32 32 1 1 12 12 8 8 15 15 14 14 33 33 9 9 17 17 7 7 7 9 9 9 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 4 4 4 5 5 5 8 8 8 8 8 8 24 24 24 25 25 25 18 18 18 18 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 24 24 24 25 25 25 18 35 18 35 18 35 27 37 38 28 39 40 15 20 15 20 17 22 17 22 7 26 7 26 13 15 13 15 13 15 14 17 14 17 14 17 14 16 14 16 18 31 18 31 13 19 13 19 1 21 1 21 12 19 12 19 20 32 20 32 22 33 22 33 8 20 8 20 18 34 18 34 9 22 9 22 16 34 16 34 2 21 2 21 2 19 2 19 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 44.7941 174.2494 -55.3706 121.0002 -4.1172 -131.2026 -89.0391 93.6811 166.14 -11.1398 38.1208 -139.1591 -160.0107 81.3813 -39.7832 -67.1246 173.6729 58.4538 -5.0609 174.5062 172.3074 -8.1255 128.6009 -53.0997 -42.242 136.0574 -1.0288 178.977 169.4219 -10.5724 -0.1991 179.9659 -120.5701 59.5949 120.3426 -59.4924 0.1853 -179.3108 120.7266 -58.7695 -120.4545 60.0494 0.1445 -179.6109 179.9921 0.2368 -179.7869 1.8101 0.395 -178.008 -0.108 179.6412 179.4413 -0.8095 -0.2828 179.8411 -179.7371 0.3867 -0.0229 -179.7345 179.6946 -0.017 -0.3961 179.6914 179.9135 0.0009 -0.0849 -179.8643 179.5965 -0.1828 178.6846 -0.8696 -2.9464 177.4994 -0.0786 -179.9537 179.8345 -0.0405 -0.6212 -178.9794 179.2549 0.8968 -178.844 1.0297 0.7272 -179.3991 -177.6703 1.4311 2.1119 -178.7867 -1.0724 179.8386 177.2491 -1.8398 121.9519 3.1492 -115.6123 -58.0541 -176.8567 64.3818 67.5649 -50.4403 -170.9196 -177.1963 64.7985 -55.6808 -51.7443 -169.7495 69.7712 77.7274 -43.0158 -162.8947 -170.2347 69.0221 -50.8568 -46.0721 -166.8153 73.3058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 24753 NPrTT= 122913 LenC2= 17611 LenP2D= 52013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.59D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00292 0.00385 0.00460 0.00550 0.00721 0.00919 0.01044 0.01241 0.01347 0.01427 0.01477 0.01503 0.01529 0.01599 0.01698 0.01737 0.01776 0.01814 0.01909 0.01974 0.02007 0.02060 0.02110 0.02147 0.02158 0.02170 0.02181 0.02306 0.02596 0.03155 0.04425 0.04915 0.05093 0.05584 0.05625 0.05649 0.05696 0.05746 0.05790 0.05865 0.06978 0.07124 0.07538 0.08491 0.09267 0.09287 0.11016 0.11561 0.11903 0.13307 0.13460 0.13886 0.15267 0.15661 0.15741 0.15928 0.15981 0.15993 0.15998 0.16001 0.16002 0.16008 0.16022 0.16054 0.16094 0.16216 0.16425 0.16736 0.19137 0.21674 0.21835 0.22249 0.22457 0.22613 0.22898 0.23439 0.23576 0.23921 0.24056 0.24653 0.24977 0.25001 0.25004 0.25076 0.25114 0.25298 0.25716 0.26331 0.29165 0.30231 0.30709 0.30733 0.30794 0.30999 0.32205 0.32603 0.32690 0.32720 0.32889 0.32895 0.32951 0.33239 0.33372 0.33539 0.33712 0.33749 0.33857 0.33939 0.33977 0.34018 0.34095 0.34240 0.34402 0.34841 0.34911 0.35275 0.35576 0.36212 0.36458 0.37949 0.38738 0.39658 0.40892 0.41069 0.41600 0.41893 0.42379 0.42530 0.42887 0.43431 0.44169 0.44288 0.44892 0.46621 0.47047 0.48373 0.48986 0.53341 0.70876 0.97770 RFO step: Lambda=-1.45611366D-08. 1 2 0.00077323 0.00000048 0.00000018 0.00000006 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 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.45523 3.42760 3.27181 3.27981 2.99611 3.28787 2.82513 2.82609 2.37920 2.67673 1.93221 2.68669 2.66035 1.93249 2.88062 2.87127 2.09172 2.09220 2.69880 2.64707 2.70254 2.63513 2.77930 2.66730 2.66478 2.69118 2.07085 2.66221 2.07017 2.69336 2.69283 2.66014 2.06576 2.07232 2.68859 2.88316 2.88314 2.09144 2.09149 2.89263 2.08262 2.09016 2.08864 2.08097 2.08687 2.08431 2.08424 2.08975 2.08675 2.08612 2.09002 1.88895 1.91016 1.85744 2.03381 1.64292 2.10596 2.09167 2.04630 2.20888 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0.00003 -0.00005 0.00014 0.00006 0.00017 0.00028 0.00033 0.00029 0.00040 0.00045 0.00011 0.00011 0.00012 0.00004 0.00004 0.00004 0.00012 0.00011 0.00012 -0.00029 -0.00034 -0.00038 -0.00030 -0.00035 -0.00039 -0.00032 -0.00037 -0.00041 3.45528 3.42756 3.27172 3.27988 2.99607 3.28789 2.82521 2.82612 2.37918 2.67674 1.93220 2.68672 2.66035 1.93249 2.88062 2.87126 2.09172 2.09220 2.69881 2.64707 2.70256 2.63514 2.77931 2.66731 2.66478 2.69118 2.07085 2.66222 2.07017 2.69335 2.69283 2.66016 2.06576 2.07233 2.68859 2.88315 2.88312 2.09143 2.09149 2.89263 2.08262 2.09015 2.08863 2.08101 2.08687 2.08431 2.08424 2.08976 2.08676 2.08612 2.09002 1.88898 1.91021 1.85745 2.03378 1.64295 2.10588 2.09175 2.04630 2.20884 2.00530 2.06597 2.16586 2.04395 2.05209 1.78989 1.96108 1.95751 1.95221 1.95137 1.85460 1.92196 2.24415 2.11704 1.92777 2.27946 2.07587 1.89643 2.09329 2.29344 1.88871 2.10753 2.28686 2.07089 2.10852 2.10347 2.08089 2.11419 2.08809 2.07915 2.06817 2.13587 2.11407 2.07166 2.09746 2.06729 2.12544 2.09020 2.10678 2.09209 2.08432 2.10721 2.13972 2.03601 2.05412 2.08559 2.14266 2.14223 2.14955 1.99110 1.84876 1.90325 1.90056 1.95065 1.95416 1.90470 1.95169 1.79617 1.89729 1.95603 1.94432 1.91220 1.90169 1.90081 1.98170 1.87970 1.88916 1.90816 1.93250 1.93026 1.91784 1.89304 1.89538 1.89394 1.93897 1.93636 1.91387 1.89872 1.88492 1.88959 0.92759 -3.12246 -0.82035 1.68623 -0.47436 -2.69804 -1.15942 2.06837 -3.08599 0.14181 1.02792 -2.02747 3.13383 1.03197 -1.04478 -1.32451 2.85606 0.82935 -0.06991 3.07111 2.98281 -0.15935 2.08661 -1.07938 -0.82888 2.28832 0.00588 3.12194 2.92039 -0.24673 -0.00549 -3.13785 -2.10447 1.04636 2.09072 -1.04164 0.00462 -3.12283 2.10973 -1.01772 -2.09584 1.05990 0.00447 -3.13089 3.13761 0.00226 3.13329 0.01799 0.00184 -3.11346 -0.00221 3.12670 3.12712 -0.02716 -0.00328 3.13766 -3.12973 0.01121 -0.00141 -3.12855 3.13298 0.00583 -0.00543 3.13950 -3.13915 0.00579 0.00379 -3.11349 3.12941 0.01214 3.13829 -0.00272 -0.02952 3.11265 0.00457 -3.13639 -3.14032 0.00191 0.00301 -3.11559 -3.13793 0.02665 -3.14150 -0.00054 -0.00048 3.14049 -3.06089 0.03694 0.05689 -3.12846 -0.07258 3.11353 3.04555 -0.05152 1.38235 -0.66358 -2.79404 -1.73359 2.50366 0.37321 1.04837 -1.05054 -3.14107 3.11910 1.02019 -1.07034 -1.02102 -3.11993 1.07272 1.13323 -0.98125 -3.06768 3.13984 1.02535 -1.06108 -0.99382 -3.10830 1.08845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003837 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.756660e-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 R48 R49 R50 R51 1 2 3 3 3 3 4 5 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 22 4 5 6 8 24 25 23 18 35 21 23 36 11 12 29 30 13 15 14 17 14 16 19 18 31 20 32 21 20 22 33 34 22 26 27 37 38 28 39 40 41 42 43 44 45 46 47 48 49 1.8284 1.8138 1.7314 1.7356 1.5855 1.7399 1.495 1.4955 1.259 1.4165 1.0225 1.4217 1.4078 1.0226 1.5244 1.5194 1.1069 1.1071 1.4281 1.4008 1.4301 1.3945 1.4707 1.4115 1.4101 1.4241 1.0958 1.4088 1.0955 1.4253 1.425 1.4077 1.0932 1.0966 1.4227 1.5257 1.5257 1.1067 1.1068 1.5307 1.1021 1.1061 1.1053 1.1012 1.1043 1.103 1.1029 1.1058 1.1043 1.1039 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 4 5 5 6 3 3 3 3 18 21 21 23 11 11 11 12 12 29 10 10 13 10 10 14 11 11 14 12 12 13 11 11 18 13 13 20 1 1 12 8 8 15 14 14 22 16 16 18 9 9 17 2 2 19 7 7 9 4 4 4 27 27 37 5 5 5 28 28 39 23 23 23 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 6 8 6 8 8 24 25 18 35 35 23 36 36 12 29 30 29 30 30 13 15 15 14 17 17 14 16 16 13 19 19 18 31 31 20 32 32 12 21 21 15 20 20 22 33 33 18 34 34 17 22 22 19 21 21 9 26 26 27 37 38 37 38 38 28 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 108.2291 109.4441 106.4236 116.529 94.1322 120.6625 119.8441 117.2445 126.5595 114.8914 118.3708 124.0991 117.1053 117.5725 102.553 112.3613 112.1571 111.8528 111.8061 106.2616 110.1201 128.5811 121.2967 110.453 130.6037 118.9386 108.6577 119.9379 131.4032 108.2152 120.7523 131.0275 118.6529 120.8092 120.5207 119.2262 121.1334 119.6401 119.1261 118.497 122.3769 121.1275 118.6957 120.1767 118.4465 121.7786 119.7603 120.7087 119.8689 119.4223 120.7345 122.5984 116.6531 117.6899 119.4963 122.7666 122.7396 123.1617 114.0817 105.9265 109.052 108.8947 111.7633 111.9642 109.1292 111.8173 102.9163 108.708 112.0724 111.4027 109.5609 108.9563 108.9152 113.5386 107.7022 108.2376 109.3305 110.7244 110.5957 109.8841 108.4628 108.5971 108.5149 111.0962 110.9412 109.6587 108.7879 108.0001 108.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 4 6 8 4 4 5 5 6 6 3 3 3 3 3 3 3 3 35 35 23 23 36 36 21 21 36 36 12 12 29 29 30 30 11 11 29 29 30 30 10 10 15 15 10 10 13 13 10 10 17 17 10 10 14 14 11 11 16 16 11 11 14 14 12 12 13 13 11 11 31 31 13 13 32 32 1 1 12 12 8 8 15 15 14 14 33 33 9 9 17 17 7 7 7 9 9 9 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 4 4 4 5 5 5 8 8 8 8 8 8 24 24 24 25 25 25 18 18 18 18 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 24 24 24 25 25 25 18 35 18 35 18 35 27 37 38 28 39 40 15 20 15 20 17 22 17 22 7 26 7 26 13 15 13 15 13 15 14 17 14 17 14 17 14 16 14 16 18 31 18 31 13 19 13 19 1 21 1 21 12 19 12 19 20 32 20 32 22 33 22 33 8 20 8 20 18 34 18 34 9 22 9 22 16 34 16 34 2 21 2 21 2 19 2 19 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 53.1947 -178.8564 -46.9522 96.5985 -27.1904 -154.6027 -66.4663 118.5 -176.8478 8.1185 58.8586 -116.1751 179.4832 59.0546 -59.9341 -75.9428 163.5874 47.463 -3.9438 176.0133 170.9359 -9.1071 119.5656 -61.8388 -47.461 131.1346 0.34 178.8842 167.3108 -14.1449 -0.3183 -179.789 -120.5797 59.9496 119.7864 -59.6843 0.2665 -178.9217 120.8795 -58.3087 -120.0813 60.7305 0.2604 -179.3835 179.7762 0.1322 179.5237 1.0266 0.1053 -178.3917 -0.1254 179.1473 179.1703 -1.557 -0.187 179.7714 -179.3179 0.6405 -0.0842 -179.2556 179.5045 0.3331 -0.3139 179.8816 -179.8642 0.3314 0.2184 -178.3875 179.3026 0.6967 179.7974 -0.159 -1.7011 178.3425 0.2612 -179.7006 -179.9313 0.1068 0.166 -178.5102 -179.7926 1.5312 -179.9814 -0.0194 -0.024 179.9381 -175.3708 2.1178 3.264 -179.2474 -4.16 178.395 174.4894 -2.9556 79.1934 -38.0362 -160.1055 -99.3439 143.4265 21.3572 60.0607 -60.1976 -179.9766 178.709 58.4507 -61.3283 -58.507 -178.7653 61.4557 64.9464 -56.2018 -175.7433 179.9165 58.7683 -60.7732 -56.9233 -178.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 422.0940609999997 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.415305 0.000000 8.679978 10.697746 0.000000 8.989750 11.107751 1.633144 0.000000 10.252112 11.937122 1.655061 2.563342 0.000000 8.022135 10.671271 1.469679 2.582735 2.698938 0.000000 4.749025 2.810216 11.500641 11.605018 12.940306 11.360229 0.000000 8.273308 9.443015 1.746870 2.698292 2.531456 2.761490 10.525446 0.000000 2.995105 3.018128 10.569540 10.910589 12.034024 10.186048 2.301813 9.728837 0.000000 3.205489 5.987432 5.588839 6.028258 7.123495 5.128873 6.345880 5.068395 5.070122 0.000000 4.650955 6.308560 4.531899 5.075509 5.962903 4.386069 7.094349 3.707288 6.074413 1.512301 0.000000 2.685413 4.498654 6.846331 7.268792 8.312434 6.524666 4.962581 6.052835 3.725747 1.506442 2.359536 0.000000 5.009280 5.279046 5.425825 5.960234 6.675454 5.534127 6.451385 4.206766 5.679992 2.414385 1.431079 2.343958 0.000000 4.022962 3.965159 6.767490 7.234938 8.086182 6.718328 5.067406 5.648656 4.242569 2.417419 2.349005 1.434592 1.463414 0.000000 5.804161 7.626001 3.153625 3.818269 4.599895 3.104079 8.435457 2.472890 7.440530 2.602120 1.380066 3.716059 2.454505 3.664385 0.000000 6.388642 5.881350 5.239673 5.815300 6.227752 5.669515 7.356499 3.711616 6.812573 3.726360 2.442699 3.710311 1.388571 2.600025 2.850660 0.000000 1.717637 4.010096 8.148509 8.520239 9.644721 7.729998 3.998377 7.423250 2.463252 2.608632 3.719665 1.379218 3.650855 2.438628 5.051569 4.968420 0.000000 7.039433 8.045656 2.799536 3.566284 3.899539 3.336398 9.142553 1.413895 8.340012 3.852090 2.397737 4.697290 2.794280 4.235193 1.419102 2.443137 6.075166 0.000000 4.548747 2.683033 8.020248 8.469004 9.259007 8.051997 4.260748 6.768282 3.771799 3.727411 3.711221 2.448958 2.597550 1.385348 4.980129 3.300529 2.831123 5.366425 0.000000 7.280980 7.278744 4.072204 4.727284 4.901908 4.725476 8.664390 2.419812 8.063909 4.282836 2.786070 4.691078 2.403161 3.821895 2.461910 1.398870 6.036193 1.413616 4.676454 0.000000 2.720405 2.701091 9.249114 9.622183 10.682106 8.947628 2.845589 8.338937 1.427403 3.876139 4.726114 2.427949 4.255894 2.815207 6.103550 5.389683 1.420685 6.941347 2.461313 6.636690 0.000000 4.011637 1.715657 9.162017 9.572244 10.479559 9.055008 3.056439 8.026109 2.475169 4.275277 4.689722 2.783665 3.819466 2.398139 6.041839 4.681381 2.426573 6.613152 1.406316 6.036942 1.404534 0.000000 4.115143 3.068339 11.588225 11.798778 13.057203 11.300318 1.210861 10.697212 1.418109 6.183769 7.110835 4.817795 6.603538 5.162279 8.476170 7.636666 3.634857 9.304136 4.478765 8.931485 2.502329 3.130314 0.000000 9.989545 11.560273 2.653760 1.460747 2.911580 3.911844 12.125637 3.138486 11.661979 6.996292 5.896937 8.080983 6.520329 7.840093 4.717542 6.117066 9.358580 4.111745 8.952085 4.954043 10.338825 10.133144 12.448352 0.000000 10.923403 12.904020 2.653101 3.669399 1.454720 3.036701 13.944370 3.731079 12.856889 7.898099 6.864263 9.156300 7.675588 9.039875 5.513498 7.318003 10.447128 4.992051 10.244942 6.039473 11.541949 11.418363 13.963131 4.191041 0.000000 4.884537 4.250693 12.903544 13.127705 14.396519 12.520917 2.407896 12.081362 2.440135 7.394906 8.439241 6.098588 8.014686 6.568257 9.798462 9.083190 4.808352 10.693755 5.908890 10.370356 3.798920 4.526157 1.503064 13.835108 15.246709 0.000000 10.652695 12.511569 3.862352 2.338551 4.119796 4.867682 12.795423 4.593107 12.440222 7.862955 6.940349 8.973623 7.637992 8.856181 5.841443 7.357371 10.167774 5.446496 9.970922 6.302723 11.181791 11.070637 13.150975 1.517052 5.179480 14.503317 0.000000 11.218756 13.733980 3.198859 3.767833 2.463380 3.224225 14.524973 4.705259 13.402892 8.349120 7.503556 9.723200 8.495453 9.794448 6.150970 8.313459 10.950006 5.892415 11.075262 7.092945 12.145592 12.169465 14.508276 4.446835 1.515903 15.743014 5.038791 0.000000 3.182920 6.555382 5.656873 5.823657 7.274340 5.176180 6.470544 5.370039 5.361254 1.109181 2.186788 2.178549 3.184482 3.185888 2.975040 4.427698 2.977624 4.282720 4.426593 4.864199 4.298787 4.853875 6.353124 6.815637 8.078450 7.521650 7.489735 8.356570 0.000000 3.197080 6.533105 5.715832 6.345635 7.213748 4.999907 6.950174 5.380593 5.366386 1.108884 2.186897 2.179956 3.183031 3.185170 2.974738 4.423301 2.986612 4.284640 4.423518 4.861211 4.306091 4.849150 6.611160 7.456194 7.798681 7.690489 8.347041 8.197025 1.770770 0.000000 5.919581 8.443589 2.768129 3.427450 4.343244 2.312915 9.047453 2.754912 7.927127 2.872819 2.147773 4.243022 3.443966 4.493917 1.093773 3.943905 5.473804 2.204084 5.858638 3.463305 6.670931 6.799347 9.006392 4.591333 5.092034 10.256586 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4.743967 2.825662 4.275059 1.424109 2.462841 6.138028 0.000000 4.654540 2.764856 8.103915 8.252366 9.361648 8.454460 4.380385 6.824842 3.791579 3.760198 3.739290 2.469033 2.621900 1.410141 5.022510 3.329884 2.826111 5.418253 0.000000 7.420554 7.381657 4.103881 4.714994 4.909351 4.968174 8.733470 2.444441 8.128815 4.321415 2.812078 4.730039 2.432838 3.857238 2.469580 1.408781 6.083080 1.424983 4.716651 0.000000 2.803791 2.802728 9.371605 9.314542 10.860331 9.432642 2.888190 8.423482 1.421735 3.931586 4.781923 2.470705 4.300644 2.850092 6.180889 5.446746 1.425263 7.025185 2.484683 6.707284 0.000000 4.111375 1.813809 9.255864 9.315075 10.604387 9.485710 3.217817 8.087078 2.495001 4.315917 4.724543 2.811955 3.845530 2.420986 6.093603 4.713390 2.423808 6.671008 1.407686 6.080799 1.422741 0.000000 4.052110 3.302887 11.661124 11.407218 13.160311 11.760965 1.259016 10.747371 1.407795 6.173244 7.121261 4.814879 6.633940 5.192780 8.503983 7.695980 3.592919 9.355784 4.543301 8.991893 2.499483 3.215916 0.000000 9.140420 11.013529 2.794430 1.494997 3.308726 4.100248 11.174037 3.211989 10.841813 6.183031 5.215751 7.293199 5.941958 7.170378 4.122643 5.747916 8.536409 3.820967 8.339605 4.757831 9.571065 9.446402 11.534160 0.000000 11.541681 13.451765 2.761397 3.707703 1.495504 3.195545 14.291544 3.927840 13.414085 8.390623 7.307152 9.652005 8.087016 9.489626 5.910313 7.657324 10.985154 5.295793 10.698485 6.320792 12.085823 11.906760 14.406304 4.375604 0.000000 4.852595 4.419805 13.016380 12.755161 14.555513 13.019162 2.452418 12.165437 2.462213 7.428829 8.488369 6.135315 8.073758 6.624426 9.866639 9.165748 4.815265 10.779614 5.982036 10.457973 3.820936 4.608679 1.525703 12.936861 15.762528 0.000000 9.142618 11.415935 4.064005 2.411332 4.692831 5.097521 11.146145 4.613550 10.969146 6.534630 5.853165 7.635833 6.655909 7.694777 4.965237 6.679848 8.739790 4.985684 8.856620 5.902177 9.802433 9.823839 11.546893 1.525689 5.550450 12.894628 0.000000 11.905045 14.229666 3.392452 3.650642 2.506224 3.760471 14.763039 4.840747 13.967003 8.882824 7.940172 10.226460 8.848758 10.200635 6.550808 8.551488 11.511897 6.134215 11.465743 7.264956 12.683393 12.616143 14.903073 4.244424 1.530712 16.236687 5.068986 0.000000 3.260242 6.701495 5.752761 5.371463 7.418065 5.723432 6.390431 5.414347 5.405753 1.106890 2.198346 2.187655 3.190690 3.189760 3.011839 4.457573 3.015497 4.329023 4.458929 4.904920 4.348992 4.895069 6.310765 5.888572 8.483313 7.529939 5.990731 8.787939 0.000000 3.288564 6.650537 5.779688 5.895781 7.443914 5.407755 6.937441 5.407365 5.421568 1.107143 2.196006 2.187267 3.183735 3.184311 3.007290 4.445630 3.028006 4.320732 4.446942 4.893698 4.357647 4.881911 6.604400 6.694551 8.404003 7.728744 7.091959 8.918744 1.771242 0.000000 6.065672 8.596130 2.785926 2.964342 4.479196 2.782182 9.055142 2.726308 8.024768 2.923468 2.176107 4.298170 3.461569 4.529356 1.095844 3.955929 5.559762 2.194097 5.914332 3.465096 6.768856 6.869170 9.040828 3.916647 5.491760 10.337091 4.643413 5.975187 3.053268 3.037742 0.000000 7.053542 5.547542 6.242446 6.695098 7.066050 6.987451 7.323080 4.613681 6.931164 4.609399 3.459944 4.283643 2.188898 2.955200 3.955766 1.095485 5.385444 3.451623 3.176217 2.170537 5.556159 4.577557 7.664510 6.591955 8.479995 9.136195 7.520483 9.428626 5.330426 5.317263 5.051328 0.000000 5.747425 2.870265 8.328226 8.567515 9.429279 8.810550 4.972753 6.892946 4.662505 4.615021 4.287260 3.469871 2.956788 2.192510 5.420374 3.184684 3.919031 5.538115 1.093151 4.586011 3.464440 2.168920 5.271408 8.542830 10.808002 6.689534 9.163889 11.656385 5.337609 5.316441 6.409792 2.678203 0.000000 8.487602 8.006551 4.397125 5.125373 4.812635 5.423370 9.530878 2.659386 9.036066 5.417072 3.908625 5.765388 3.428640 4.782836 3.458306 2.173945 7.092628 2.183683 5.465455 1.096627 7.617405 6.864259 9.852347 5.001275 6.229436 11.331707 6.261264 7.268822 5.985938 5.974212 4.365919 2.496695 5.145955 0.000000 9.267460 9.975458 2.360117 3.487478 2.438504 3.565017 11.171893 1.022484 10.477656 5.969035 4.529550 6.838211 4.795280 6.265400 3.379852 4.018094 8.232595 2.104343 7.276227 2.615581 9.071209 8.601799 11.395923 3.675566 3.837805 12.837818 5.165831 4.924167 6.340611 6.292340 3.733107 4.711817 7.198186 2.391896 0.000000 2.832632 3.891661 10.967481 10.896736 12.542009 10.807390 3.221853 10.186540 1.022631 5.335737 6.473667 4.117915 6.220826 4.823151 7.831038 7.430594 2.768636 8.824371 4.500965 8.641395 2.095707 3.278034 2.088159 11.289486 13.669198 2.565468 11.416398 14.215205 5.628000 5.433815 8.244900 7.575950 5.410898 9.585615 10.894650 0.000000 8.668999 10.084089 3.020058 2.130747 3.628898 4.416415 10.373720 2.798980 10.121075 5.659112 4.565190 6.615046 5.093280 6.335822 3.598558 4.795393 7.882172 3.140844 7.428318 3.861124 8.817550 8.580713 10.784093 1.106740 4.925043 12.225426 2.191970 5.073965 5.463437 6.291824 3.685745 5.578824 7.560732 4.096991 3.227171 10.631400 0.000000 10.202621 11.856195 3.024457 2.128752 2.909245 4.429716 12.152061 3.505788 11.842790 7.175230 6.109526 8.266288 6.746347 8.045280 4.942888 6.370668 9.543104 4.399432 9.171988 5.241114 10.544399 10.339880 12.538305 1.106771 3.866711 13.960620 2.194499 3.687732 6.947349 7.656296 4.768162 7.142480 9.284267 5.269166 3.694292 12.304730 1.803502 0.000000 12.431188 14.004333 3.626040 4.613083 2.046442 4.175618 14.998071 4.468186 14.165582 9.223423 8.046600 10.412607 8.692984 10.130998 6.669089 8.108775 11.771250 5.874951 11.271020 6.725531 12.808946 12.531603 15.148741 5.056057 1.102077 16.532296 6.286456 2.196702 9.375583 9.270440 6.373633 8.835855 11.285326 6.458673 4.128703 14.453621 5.516154 4.380725 0.000000 11.294563 13.386392 2.878847 4.082539 2.126267 2.756309 14.294021 4.102388 13.246009 8.217278 7.218487 9.509239 8.065453 9.424090 5.847014 7.732344 10.812394 5.369153 10.657711 6.455444 11.943981 11.822458 14.312985 5.026863 1.106063 15.623388 6.182525 2.191374 8.377246 8.089374 5.351226 8.590759 10.817976 6.457683 4.116705 13.425928 5.529790 4.704365 1.803938 0.000000 5.741135 4.263186 13.684365 13.508537 15.179568 13.712264 2.900506 12.736309 3.037833 8.145487 9.107126 6.770079 8.558020 7.089645 10.503041 9.555709 5.502459 11.331452 6.267490 10.897005 4.336748 4.867045 2.155215 13.668485 16.412482 1.105262 13.700764 16.960000 8.349935 8.443182 11.043801 9.413202 6.841725 11.714358 13.352254 3.167871 12.906489 14.664991 17.140700 16.267697 0.000000 5.358569 5.200815 13.521279 13.129517 15.066052 13.570766 2.660532 12.717014 3.305309 7.985910 9.065984 6.757714 8.696861 7.281638 10.418964 9.791252 5.460714 11.349620 6.685049 11.058842 4.572085 5.364676 2.151672 13.241086 16.280658 1.101201 13.080295 16.673503 7.950835 8.348710 10.856504 9.777157 7.385437 11.934165 13.408836 3.472370 12.551099 14.277663 17.069197 16.188199 1.781692 0.000000 4.511865 5.016897 13.032050 12.812181 14.621210 12.900802 3.345727 12.278015 2.590502 7.375218 8.552624 6.181910 8.275588 6.845983 9.910119 9.449977 4.800972 10.912331 6.353097 10.698072 4.004108 4.998501 2.212029 13.115419 15.761992 1.104326 13.078509 16.226212 7.482504 7.522038 10.294682 9.511375 7.151112 11.620209 12.993833 2.244472 12.463502 14.156987 16.566808 15.553198 1.790283 1.799241 0.000000 9.763488 12.380776 4.320972 2.657437 4.826469 5.165502 12.039046 5.218034 11.779922 7.231412 6.635671 8.433049 7.555040 8.595015 5.667910 7.621919 9.512391 5.747682 9.807940 6.783133 10.644160 10.746165 12.387862 2.176063 5.400936 13.694021 1.102968 4.636480 6.644631 7.671750 5.170882 8.504176 10.158166 7.133865 5.765939 12.167463 3.106881 2.537755 6.175205 6.026812 14.535745 13.867037 13.821274 0.000000 8.161067 10.708150 4.314134 2.656654 5.284208 5.150778 10.256103 4.771204 10.061192 5.741578 5.257891 6.834536 6.133665 7.031914 4.549844 6.371366 7.858103 4.855861 8.211988 5.787892 8.949855 9.078602 10.623403 2.174411 6.193554 11.934726 1.102931 5.789816 5.086269 6.320373 4.199206 7.247855 8.621761 6.320099 5.476139 10.485581 2.532385 3.107468 7.016586 6.682548 12.773733 12.097168 12.095119 1.789832 0.000000 9.713179 11.628760 4.931085 3.388762 5.355183 6.097592 11.291379 5.252921 11.336072 7.189571 6.471623 8.148844 7.100985 8.100657 5.690060 7.023615 9.220773 5.580698 9.154709 6.295006 10.182518 10.125555 11.802933 2.167560 6.260026 13.169931 1.105849 5.775320 6.635195 7.856042 5.521692 7.753034 9.386310 6.549523 5.675500 11.859360 2.541321 2.545135 6.871152 6.999165 13.955505 13.298779 13.436518 1.793712 1.792758 0.000000 11.125961 13.804495 3.094224 3.068999 2.819172 3.239403 14.161855 4.736569 13.328291 8.226582 7.426133 9.628789 8.458799 9.739118 6.071455 8.332705 10.862760 5.887122 11.055493 7.138841 12.090824 12.132858 14.263386 3.903534 2.186155 15.557051 4.544661 1.104261 8.047675 8.225766 5.362837 9.280827 11.342566 7.307201 5.046581 13.538595 4.814444 3.608702 3.113728 2.530045 16.322388 15.967911 15.508694 4.029775 5.128165 5.386416 0.000000 12.256482 14.385753 3.781381 3.718255 2.748412 4.495780 14.849319 5.041105 14.221556 9.210829 8.213550 10.501332 9.040436 10.405293 6.847245 8.666455 11.796536 6.334608 11.629051 7.368387 12.925381 12.805298 15.079765 3.911397 2.183949 16.447508 4.653444 1.103927 9.059261 9.370478 6.363194 9.492483 11.771464 7.294929 5.044544 14.537872 4.772365 3.145895 2.546942 3.109569 17.171235 16.837247 16.503374 4.216041 5.525674 5.188486 1.795344 0.000000 12.789909 15.243870 4.379795 4.696018 3.455597 4.498264 15.790978 5.845767 14.929555 9.822057 8.924569 11.194246 9.861807 11.205790 7.535086 9.574413 12.464145 7.147415 12.482252 8.281277 13.660097 13.621400 15.895185 5.323123 2.169187 17.206201 6.051165 1.105991 9.730227 9.783123 6.910488 10.450561 12.682082 8.263950 5.889321 15.138395 6.175791 4.743620 2.541105 2.543723 17.937154 17.652478 17.158453 5.507259 6.768945 6.742570 1.788133 1.790857 0.000000 0.3618874 0.0484265 0.0461860 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= 314 314 315 315 315 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 24753 NPrTT= 122913 LenC2= 17689 LenP2D= 52047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.79D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2405.89790991044 -2405.72561466333 0.172295247113 -2406.33263522798 -0.607020564653 -2406.45429643810 -0.121661210120 -2406.65185615406 -0.197559715958 -2406.65808224666 -0.006226092593 -2406.65917985322 -0.001097606570 -2406.65952502130 -0.000345168074 -2406.65954014535 -0.000015124054 -2406.65957224965 -0.000032104295 -2406.65958565631 -0.000013406667 -2406.65957889183 0.000006764483 -2406.65958691138 -0.000008019552 -2406.65958717525 -0.000000263865 -2406.65958718145 -0.000000006205 -2406.65958718164 -0.000000000186 -2406.65958718180 -0.000000000159 -2406.65958718162 0.000000000180 -2406.65958718 18 2.399331545679e+03 -1.171528832485e+04 3.887033706142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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. 2.06713466e+00 -6.77346855e-01 1.58195719e-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 43 44 45 46 47 48 49 17 17 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005232001 0.034471811 0.035822080 -0.033019423 -0.029850158 -0.017225773 -0.009411209 -0.050023394 -0.094174414 0.001594882 0.032392740 -0.008748692 0.016564023 -0.014325153 -0.011739221 -0.029517357 0.028656405 0.121582061 0.005680990 0.010436414 -0.068831435 -0.001093815 -0.007531195 -0.000870936 0.005121661 -0.003435032 -0.004727500 0.002472137 0.005028340 0.004924914 -0.013227974 -0.003234366 -0.002957692 0.008260849 -0.006674680 -0.006260053 -0.005750218 0.010856973 0.011332985 0.010137228 0.010289337 0.010030251 0.008721154 0.002589303 0.001801846 -0.000286977 -0.008121706 -0.007405780 -0.001320205 -0.027967906 -0.027725402 0.007643757 0.000400595 -0.002399699 -0.005949975 -0.004169375 -0.006077273 -0.001270162 -0.000697802 -0.000546151 -0.010169930 0.008308946 0.008280547 0.026567285 0.009284017 0.005450444 0.002231956 -0.003634605 0.065110984 0.000179304 0.009780334 -0.013978367 0.018776540 -0.015917053 -0.000591154 -0.017862593 0.003582277 0.000319124 0.001356873 0.006855563 -0.003714498 0.001876962 0.009864694 0.009548197 0.000112384 -0.000815589 0.000254790 -0.000012264 0.000229575 -0.000620231 0.002151354 -0.000538516 -0.001000921 -0.001400908 -0.003039214 -0.003048579 -0.001340213 -0.002234674 -0.001746230 0.005114577 -0.003464680 -0.004417323 0.000824005 0.008578632 0.008285934 -0.003994679 0.002162291 0.001243489 0.002624959 -0.001214599 -0.002207021 -0.001909520 0.000102435 -0.000360273 0.000148822 0.001196707 0.008177832 0.001832009 0.000691108 0.001236471 0.000879604 -0.003967518 0.003498711 0.002676695 -0.000320918 -0.000961290 0.002961996 0.003242984 0.004071541 0.003919706 -0.001514434 0.002184370 -0.003327354 -0.000713035 -0.000746113 0.001782700 -0.000674001 -0.006692852 -0.002605923 -0.001373938 -0.001013468 0.001943231 -0.000125993 -0.004987121 0.004545057 -0.003421948 0.002618889 0.121582061 0.018396662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2406.70729597654 -2406.70731012866 -0.000014152114 -2406.70730976781 0.000000360851 -2406.70731019169 -0.000000423889 -2406.70731019352 -0.000000001823 -2406.70731019676 -0.000000003246 -2406.70731019678 -0.000000000015 -2406.70731019684 -0.000000000065 -2406.70731020 8 2.397478060084e+03 -1.162580828818e+04 3.843258295531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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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V V V V V V V V V V V V -100.718799 -100.703742 -76.518859 -18.803081 -18.797260 -18.751536 -18.734305 -14.042860 -14.040890 -10.007084 -9.980407 -9.977204 -9.974262 -9.971553 -9.967336 -9.964842 -9.934141 -9.933294 -9.926985 -9.925139 -9.922636 -9.921291 -9.920023 -9.919829 -9.914444 -9.903934 -9.900597 -9.899330 -9.197654 -9.182726 -7.023297 -7.009829 -7.009369 -7.008796 -6.994667 -6.994150 -6.488067 -4.704933 -4.703873 -4.703727 -0.976956 -0.950729 -0.937022 -0.888751 -0.870894 -0.864052 -0.827913 -0.797578 -0.796660 -0.759597 -0.729972 -0.707846 -0.702499 -0.695623 -0.684497 -0.678177 -0.653872 -0.634660 -0.612281 -0.585545 -0.574133 -0.563655 -0.559519 -0.546266 -0.529319 -0.521434 -0.500895 -0.484461 -0.479720 -0.467296 -0.457750 -0.452975 -0.432194 -0.427184 -0.424544 -0.414981 -0.412252 -0.409261 -0.403254 -0.397711 -0.395640 -0.392956 -0.388120 -0.380917 -0.368325 -0.366216 -0.362891 -0.360084 -0.354835 -0.353478 -0.347260 -0.345514 -0.341990 -0.336520 -0.332476 -0.329729 -0.321074 -0.317304 -0.314232 -0.312686 -0.305019 -0.298319 -0.285430 -0.274960 -0.267579 -0.266905 -0.259950 -0.255170 -0.247711 -0.246532 -0.235957 -0.223633 -0.222084 -0.203417 -0.188765 -0.076057 -0.058633 -0.051368 -0.044823 -0.040741 -0.028245 -0.008188 -0.003514 0.003200 0.028754 0.047198 0.054839 0.065981 0.073725 0.075279 0.083514 0.088501 0.092970 0.095556 0.097667 0.106731 0.109750 0.110565 0.122711 0.127242 0.134771 0.135699 0.141245 0.147321 0.148379 0.154633 0.156864 0.159888 0.168114 0.169883 0.175295 0.177310 0.179122 0.182153 0.186482 0.191580 0.194155 0.197719 0.204904 0.210067 0.211868 0.222157 0.229351 0.232107 0.242411 0.246852 0.250266 0.251878 0.257194 0.260583 0.262857 0.266937 0.269526 0.271604 0.282003 0.284412 0.289063 0.292782 0.295322 0.303273 0.307081 0.312317 0.321706 0.323134 0.327317 0.330734 0.337206 0.342966 0.346896 0.351841 0.357191 0.362832 0.366387 0.376807 0.380830 0.385444 0.386741 0.391254 0.399293 0.401441 0.404205 0.408464 0.416929 0.418875 0.425569 0.432842 0.442188 0.446136 0.456289 0.461862 0.469408 0.480202 0.491378 0.499643 0.511282 0.518322 0.521623 0.526628 0.534608 0.542062 0.546915 0.553212 0.561339 0.573081 0.582307 0.594315 0.598483 0.609983 0.621256 0.633283 0.641233 0.647874 0.654509 0.662643 0.672564 0.679364 0.690698 0.696354 0.707553 0.717589 0.732457 0.735405 0.745897 0.760467 0.771538 0.778842 0.791983 0.801325 0.805521 0.811770 0.823108 0.839946 0.841778 0.855173 0.861341 0.871010 0.877927 0.887703 0.901025 0.907749 0.920389 0.930588 0.937585 0.942436 0.951810 0.967360 0.973341 0.978456 0.991529 1.012718 1.017615 1.028680 1.040168 1.045455 1.052804 1.065466 1.067804 1.070697 1.073652 1.078049 1.081353 1.098411 1.118625 1.124814 1.135288 1.147584 1.154595 1.160599 1.172824 1.188206 1.202886 1.220667 1.241497 1.244315 1.261629 1.276403 1.328852 1.394647 1.424773 1.437788 1.481335 1.494073 1.549848 1.570143 1.694654 1.763994 4.655500 4.709676 4.814237 5.871262 5.892141 5.901864 5.914930 5.925159 5.940660 6.263136 8.828517 8.884779 22.254469 22.412306 22.433781 22.465556 22.489354 22.532849 22.560506 22.588474 22.602677 22.602887 22.612349 22.615361 22.641632 22.670286 22.713680 22.724370 22.750517 22.791256 22.821425 31.502380 31.518275 41.442211 41.486922 41.542907 41.555972 166.628477 217.732822 217.799172 137.016875 137.016826 106.133435 29.117918 29.117508 29.118478 29.117254 22.045168 22.045114 15.959019 15.954231 15.955418 15.955762 15.957386 15.960481 15.960110 15.952051 15.952160 15.952792 15.953404 15.955491 15.954347 15.954852 15.952320 15.952762 15.955170 15.956807 15.956580 21.398404 21.398224 20.479541 20.497478 20.497759 20.478732 20.497703 20.497910 15.609265 14.674799 14.677163 14.672895 2.451459 2.450001 2.652134 2.714618 2.035099 2.051721 1.696086 1.977562 2.532539 2.073766 1.928889 1.699522 1.663135 1.561239 1.669588 1.816966 1.725322 1.786820 1.787941 1.673885 1.547591 1.636731 1.522105 1.724683 1.632784 1.773695 1.383105 1.447542 1.636237 1.507245 1.617713 1.496423 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-0.00095 0.00002 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22401 0.97483 1.00976 1.08986 0.92367 1.80306 1.79066 1.79367 0.22715 0.22849 0.22829 0.92848 0.76670 0.80466 0.94809 0.74423 0.80639 0.74384 1.22401 0.97490 1.00962 1.09135 0.92714 1.78991 1.79762 1.79985 0.22820 0.22782 0.22769 0.76099 0.85706 0.88472 0.71017 0.85724 0.90836 0.74224 1.22733 0.95409 1.02667 1.03656 0.22260 1.82847 1.82808 1.83232 0.16581 0.16611 0.16392 0.54389 0.53562 0.59867 0.33430 0.29433 0.11391 1.13248 0.85930 0.94058 0.97057 1.30122 1.07168 1.01306 0.51951 0.39798 0.28176 1.13244 0.85937 0.93737 0.95591 0.98212 1.24104 1.17276 0.29489 0.50340 0.46705 1.13273 0.85901 0.96782 1.01144 1.17862 1.20504 0.92730 0.48731 0.48220 0.33333 1.13253 0.85917 0.97623 0.85696 1.26360 1.06844 1.04375 0.41999 0.37988 0.22134 1.15911 0.83118 0.79278 0.88871 0.94887 1.04312 1.12827 0.24625 0.38985 0.48630 1.15915 0.83112 0.82112 0.74056 0.99031 1.14366 0.98429 0.18120 0.44460 0.17703 1.17420 0.81414 0.72123 0.68618 0.84799 0.92680 0.92969 0.17733 0.20317 0.21170 1.17439 0.81369 0.75303 0.44576 0.92995 0.83357 0.81833 -0.14657 0.00821 0.04362 1.17433 0.81373 0.75104 0.37905 0.90705 0.85720 0.83976 -0.15889 -0.01098 0.03892 1.17430 0.81375 0.74944 0.45560 0.89628 0.87258 0.85772 -0.06261 0.01225 0.07526 1.17435 0.81370 0.75442 0.46674 0.92101 0.85388 0.83449 -0.06520 -0.03194 -0.00193 1.17426 0.81395 0.73910 0.62177 0.92809 0.86904 0.85629 0.14732 0.22297 0.23004 1.17436 0.81403 0.74977 0.55239 0.91947 0.86012 0.83864 0.07728 0.17402 0.19392 1.17444 0.81372 0.72791 0.86466 0.95459 0.78213 0.81144 0.23541 0.09956 0.16193 1.17442 0.81407 0.76728 0.28539 0.80566 0.88661 0.86466 -0.10797 -0.06663 -0.03462 1.17430 0.81399 0.74530 0.54779 0.89518 0.88502 0.85740 0.14122 0.21254 0.21257 1.17433 0.81411 0.74498 0.55560 0.91729 0.86490 0.84724 0.17185 0.18295 0.19460 1.17428 0.81404 0.75315 0.27912 0.83774 0.87570 0.87904 -0.13213 -0.17759 -0.04349 1.17447 0.81380 0.74010 0.73842 0.83501 0.84789 0.85263 0.07378 0.08777 0.14562 1.17461 0.81417 0.79614 0.24783 0.86522 0.74264 0.84950 0.09561 0.14432 0.04835 1.17446 0.81421 0.74976 0.60985 0.97380 0.93034 0.66387 0.17952 0.09027 0.03252 1.17447 0.81423 0.75094 0.60357 0.73029 0.93395 0.89926 0.07199 0.11624 0.16108 1.17419 0.81432 0.72674 0.71150 0.88352 0.93508 0.91932 0.17147 0.23503 0.20043 1.17423 0.81436 0.72722 0.68027 0.93852 0.85620 0.92279 0.23607 0.10982 0.20150 1.17423 0.81442 0.72814 0.67572 0.91661 0.87244 0.93065 0.19818 0.12658 0.21597 0.50355 0.23153 0.50329 0.23113 0.51150 0.20189 0.51556 0.24240 0.51104 0.22216 0.51461 0.25668 0.48236 0.15420 0.49083 0.19930 0.51426 0.25589 0.51451 0.26335 0.51468 0.25799 0.51096 0.24671 0.50274 0.24028 0.50434 0.23750 0.51022 0.27531 0.50835 0.25894 0.50792 0.25576 0.50666 0.28393 0.50767 0.23697 0.50869 0.27001 0.50636 0.27388 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 47 48 49 Cl Cl P O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.035830 -0.020486 1.385085 -0.488151 -0.546356 -0.584782 -0.221905 -0.914442 -0.473034 -0.692423 0.326029 0.408792 0.155421 0.280488 -0.602831 -0.354012 -0.625800 0.611140 -0.485301 -0.467826 0.740151 -0.309491 0.221608 -0.218599 -0.256006 -0.771597 -0.660965 -0.652939 0.264914 0.265580 0.286605 0.242035 0.266800 0.228715 0.363442 0.309868 0.229845 0.222136 0.227326 0.242324 0.256972 0.258159 0.214467 0.232713 0.236314 0.209417 0.255358 0.221307 0.219762 0.00000 1.77122910e+00 -4.75545501e-01 -2.33343636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5020 -1.2087 -0.5931 4.6990 -154.1846 -180.0438 -189.9726 -5.4798 -39.3092 5.9272 20.5491 -5.3101 -15.2390 -5.4798 -39.3092 5.9272 256.0641 47.4816 -20.8495 40.1081 19.5448 104.9522 19.4202 13.8327 -26.2628 -38.2578 -21016.6283 -2258.5336 -1608.2455 -255.8971 -969.8334 203.7051 -183.4899 -137.4458 -221.3356 -4458.3921 -4608.2335 -610.4737 -8.6009 -30.2712 144.6742 0 -2406.7073102 9.835E-9 8.395E-6 15.2777231,-3.9479203,-11.3298028,-4.0740713,-29.225399,4.4067554 C01 [X(C19H21Cl2N2O4P1)] 1.7712291 -0.4755455 -0.2333436 @ -0.000000464 0.000002904 -0.000002574 0.000005383 0.000007387 0.000001868 0.000003772 0.000013091 0.000018534 -0.000032050 0.000003458 0.000012820 0.000004749 -0.000018762 0.000001066 0.000010566 -0.000007655 -0.000023300 -0.000006143 -0.000001208 -0.000016528 -0.000009717 -0.000017898 0.000025781 -0.000014729 0.000021152 0.000010143 0.000001412 0.000002515 0.000003231 -0.000000881 -0.000000746 -0.000004339 0.000000835 -0.000002964 -0.000005892 -0.000004039 -0.000000331 0.000003697 -0.000002186 0.000005151 -0.000000727 -0.000001175 -0.000003801 0.000006211 -0.000001561 -0.000003513 0.000002457 -0.000010995 0.000011673 0.000000607 0.000013695 0.000013687 -0.000016804 0.000005609 0.000000639 0.000002460 -0.000003909 0.000000356 0.000001586 0.000019161 -0.000006123 -0.000002986 -0.000014440 -0.000008630 -0.000002599 0.000011471 0.000014951 0.000014600 0.000016023 0.000001822 -0.000030412 -0.000002786 0.000001899 0.000004654 0.000019185 -0.000008607 0.000017342 0.000003842 -0.000002488 0.000002672 0.000008004 0.000000297 0.000003852 0.000000782 0.000001143 -0.000001649 -0.000001014 0.000002665 -0.000000521 0.000000228 0.000001913 -0.000002407 0.000000460 -0.000001080 0.000000874 -0.000001173 -0.000000231 0.000000870 -0.000001229 -0.000001827 0.000000324 -0.000003221 -0.000004698 0.000008425 -0.000003153 -0.000002597 -0.000002088 -0.000000894 0.000000002 0.000003522 0.000001402 -0.000004685 0.000003769 -0.000002330 -0.000001234 -0.000001587 -0.000000570 -0.000004396 0.000000784 -0.000002676 0.000003631 -0.000005970 0.000000206 0.000004558 -0.000013974 -0.000005961 0.000006667 -0.000006361 0.000001631 -0.000005024 -0.000003060 0.000001831 -0.000002653 -0.000003462 0.000000413 -0.000003417 -0.000003754 -0.000002492 -0.000002382 0.000000409 0.000001275 -0.000002752 -0.000001230 -0.000002147 -0.000001861 -0.000000331 422.0940609999997 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265054 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H21Cl2N2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.0940609999997 0 1 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5238.inp" -scrdir="/scratch/" chk=000265054-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 000265054 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 35 35 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 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 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 3 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000062 0.132159 0.024656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.404736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2978.3646757029 346 792 346 115 115 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 49 49 49 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 0 0 0 422.0940609999997 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596077 0.000000 8.848798 10.864893 0.000000 8.603072 10.977202 1.731370 0.000000 10.526837 12.114897 1.735603 2.808909 0.000000 8.573366 11.155200 1.585472 2.709047 2.825629 0.000000 4.685374 3.197649 11.554784 11.208977 12.983515 11.821184 0.000000 8.407025 9.573361 1.739865 2.779959 2.544531 2.890402 10.569185 0.000000 3.048617 3.106817 10.689714 10.571794 12.216681 10.676604 2.341826 9.808142 0.000000 3.303207 6.122148 5.664778 5.609271 7.291655 5.598010 6.321168 5.104863 5.121514 0.000000 4.762011 6.428571 4.595431 4.744842 6.092682 4.815921 7.096864 3.736282 6.125411 1.524359 0.000000 2.787411 4.622687 6.928141 6.906585 8.463463 6.978261 4.962439 6.097599 3.763020 1.519410 2.374670 0.000000 5.116570 5.384687 5.483168 5.729548 6.763593 5.907547 6.494073 4.241619 5.718796 2.420950 1.428144 2.350170 0.000000 4.119986 4.077503 6.836306 6.960526 8.193670 7.122193 5.121547 5.690713 4.271729 2.423323 2.355121 1.430125 1.470743 0.000000 5.935236 7.757531 3.195267 3.494448 4.715003 3.517697 8.448159 2.473869 7.514428 2.636100 1.400767 3.753578 2.465794 3.688849 0.000000 6.518187 5.973885 5.284078 5.718231 6.261641 5.969743 7.434717 3.741499 6.863937 3.755694 2.458427 3.737959 1.411476 2.627011 2.860334 0.000000 1.828430 4.105032 8.256525 8.155731 9.825474 8.218259 3.961656 7.486073 2.474646 2.647821 3.754031 1.394452 3.664353 2.433037 5.111666 4.998401 0.000000 7.181268 8.173071 2.823022 3.462315 3.944765 3.613342 9.188976 1.416466 8.418911 3.894452 2.429671 4.743967 2.825662 4.275059 1.424109 2.462840 6.138028 0.000000 4.654540 2.764856 8.103914 8.252366 9.361649 8.454460 4.380385 6.824842 3.791579 3.760198 3.739290 2.469032 2.621900 1.410140 5.022510 3.329885 2.826110 5.418253 0.000000 7.420553 7.381657 4.103881 4.714994 4.909351 4.968173 8.733470 2.444441 8.128815 4.321415 2.812077 4.730039 2.432838 3.857238 2.469579 1.408781 6.083080 1.424982 4.716651 0.000000 2.803790 2.802727 9.371605 9.314542 10.860332 9.432643 2.888190 8.423483 1.421734 3.931587 4.781924 2.470706 4.300645 2.850092 6.180890 5.446747 1.425263 7.025186 2.484683 6.707284 0.000000 4.111374 1.813808 9.255863 9.315075 10.604387 9.485709 3.217817 8.087078 2.495001 4.315917 4.724542 2.811955 3.845530 2.420986 6.093603 4.713390 2.423807 6.671007 1.407686 6.080798 1.422741 0.000000 4.052111 3.302887 11.661125 11.407219 13.160312 11.760965 1.259016 10.747372 1.407795 6.173244 7.121261 4.814880 6.633940 5.192780 8.503984 7.695981 3.592920 9.355784 4.543301 8.991893 2.499483 3.215917 0.000000 9.140419 11.013528 2.794430 1.494997 3.308726 4.100248 11.174037 3.211989 10.841813 6.183031 5.215751 7.293199 5.941958 7.170378 4.122642 5.747915 8.536409 3.820967 8.339605 4.757831 9.571066 9.446401 11.534160 0.000000 11.541681 13.451765 2.761398 3.707702 1.495503 3.195545 14.291544 3.927840 13.414085 8.390623 7.307152 9.652005 8.087016 9.489626 5.910314 7.657323 10.985155 5.295793 10.698485 6.320792 12.085824 11.906759 14.406305 4.375604 0.000000 4.852595 4.419804 13.016379 12.755161 14.555513 13.019162 2.452417 12.165436 2.462213 7.428829 8.488368 6.135315 8.073757 6.624425 9.866639 9.165748 4.815264 10.779613 5.982036 10.457972 3.820935 4.608679 1.525702 12.936861 15.762528 0.000000 9.142618 11.415935 4.064005 2.411333 4.692832 5.097521 11.146145 4.613550 10.969146 6.534631 5.853165 7.635833 6.655910 7.694778 4.965237 6.679848 8.739791 4.985684 8.856620 5.902177 9.802434 9.823839 11.546894 1.525690 5.550449 12.894628 0.000000 11.905044 14.229665 3.392452 3.650642 2.506223 3.760471 14.763039 4.840747 13.967003 8.882824 7.940172 10.226459 8.848759 10.200635 6.550808 8.551488 11.511897 6.134214 11.465743 7.264956 12.683393 12.616142 14.903073 4.244424 1.530711 16.236686 5.068986 0.000000 3.260241 6.701495 5.752761 5.371463 7.418065 5.723431 6.390432 5.414348 5.405752 1.106889 2.198346 2.187655 3.190690 3.189761 3.011839 4.457573 3.015498 4.329024 4.458929 4.904919 4.348992 4.895069 6.310765 5.888572 8.483313 7.529938 5.990731 8.787939 0.000000 3.288564 6.650536 5.779688 5.895781 7.443914 5.407755 6.937441 5.407365 5.421568 1.107142 2.196006 2.187266 3.183735 3.184312 3.007290 4.445630 3.028005 4.320732 4.446942 4.893698 4.357647 4.881911 6.604400 6.694551 8.404003 7.728743 7.091959 8.918744 1.771241 0.000000 6.065672 8.596129 2.785926 2.964342 4.479196 2.782182 9.055142 2.726308 8.024767 2.923468 2.176107 4.298170 3.461569 4.529356 1.095844 3.955929 5.559762 2.194097 5.914332 3.465095 6.768856 6.869169 9.040829 3.916647 5.491760 10.337090 4.643414 5.975187 3.053268 3.037742 0.000000 7.053543 5.547542 6.242446 6.695099 7.066051 6.987451 7.323081 4.613681 6.931165 4.609400 3.459944 4.283643 2.188899 2.955201 3.955766 1.095486 5.385445 3.451623 3.176218 2.170538 5.556160 4.577557 7.664511 6.591955 8.479995 9.136195 7.520483 9.428626 5.330426 5.317264 5.051328 0.000000 5.747425 2.870265 8.328226 8.567515 9.429280 8.810550 4.972753 6.892946 4.662505 4.615021 4.287259 3.469870 2.956787 2.192509 5.420374 3.184685 3.919030 5.538114 1.093151 4.586011 3.464440 2.168919 5.271409 8.542830 10.808002 6.689533 9.163889 11.656385 5.337609 5.316441 6.409791 2.678204 0.000000 8.487602 8.006551 4.397124 5.125373 4.812635 5.423370 9.530878 2.659386 9.036066 5.417073 3.908624 5.765388 3.428640 4.782836 3.458306 2.173945 7.092628 2.183683 5.465455 1.096627 7.617406 6.864259 9.852348 5.001275 6.229436 11.331706 6.261264 7.268821 5.985939 5.974212 4.365918 2.496695 5.145955 0.000000 9.267460 9.975458 2.360117 3.487478 2.438504 3.565018 11.171894 1.022484 10.477656 5.969036 4.529551 6.838211 4.795280 6.265400 3.379853 4.018094 8.232595 2.104343 7.276228 2.615581 9.071209 8.601799 11.395924 3.675566 3.837805 12.837818 5.165831 4.924167 6.340612 6.292341 3.733107 4.711816 7.198187 2.391895 0.000000 2.832632 3.891661 10.967481 10.896735 12.542009 10.807390 3.221853 10.186540 1.022631 5.335737 6.473666 4.117915 6.220826 4.823151 7.831037 7.430594 2.768636 8.824371 4.500965 8.641395 2.095706 3.278035 2.088160 11.289486 13.669198 2.565468 11.416398 14.215204 5.627999 5.433815 8.244899 7.575950 5.410898 9.585615 10.894650 0.000000 8.668998 10.084089 3.020058 2.130747 3.628898 4.416416 10.373720 2.798980 10.121075 5.659113 4.565191 6.615046 5.093281 6.335822 3.598558 4.795393 7.882173 3.140845 7.428318 3.861123 8.817550 8.580713 10.784094 1.106740 4.925043 12.225426 2.191970 5.073965 5.463437 6.291824 3.685745 5.578824 7.560732 4.096991 3.227171 10.631399 0.000000 10.202621 11.856195 3.024458 2.128753 2.909245 4.429716 12.152062 3.505788 11.842791 7.175231 6.109527 8.266288 6.746347 8.045281 4.942888 6.370667 9.543105 4.399432 9.171988 5.241114 10.544400 10.339880 12.538306 1.106771 3.866711 13.960620 2.194500 3.687732 6.947349 7.656296 4.768163 7.142480 9.284267 5.269166 3.694292 12.304730 1.803502 0.000000 12.431188 14.004332 3.626041 4.613082 2.046442 4.175619 14.998071 4.468186 14.165582 9.223423 8.046601 10.412607 8.692984 10.130998 6.669089 8.108775 11.771251 5.874951 11.271020 6.725531 12.808946 12.531603 15.148741 5.056057 1.102078 16.532296 6.286456 2.196701 9.375583 9.270440 6.373633 8.835855 11.285326 6.458673 4.128703 14.453621 5.516154 4.380725 0.000000 11.294563 13.386391 2.878847 4.082538 2.126266 2.756309 14.294021 4.102388 13.246009 8.217278 7.218487 9.509238 8.065453 9.424090 5.847014 7.732343 10.812394 5.369153 10.657711 6.455443 11.943981 11.822458 14.312985 5.026862 1.106063 15.623388 6.182525 2.191374 8.377245 8.089374 5.351225 8.590758 10.817975 6.457682 4.116705 13.425928 5.529790 4.704365 1.803938 0.000000 5.741135 4.263186 13.684365 13.508537 15.179568 13.712264 2.900505 12.736308 3.037833 8.145487 9.107125 6.770079 8.558019 7.089644 10.503041 9.555710 5.502458 11.331452 6.267489 10.897004 4.336747 4.867045 2.155215 13.668485 16.412481 1.105262 13.700764 16.960000 8.349935 8.443182 11.043800 9.413202 6.841724 11.714358 13.352254 3.167872 12.906489 14.664991 17.140700 16.267697 0.000000 5.358569 5.200814 13.521278 13.129516 15.066052 13.570765 2.660531 12.717013 3.305309 7.985909 9.065983 6.757713 8.696860 7.281638 10.418964 9.791252 5.460714 11.349620 6.685049 11.058841 4.572084 5.364676 2.151671 13.241085 16.280657 1.101202 13.080295 16.673502 7.950834 8.348709 10.856503 9.777157 7.385436 11.934165 13.408836 3.472370 12.551098 14.277663 17.069197 16.188199 1.781692 0.000000 4.511866 5.016897 13.032050 12.812182 14.621210 12.900802 3.345727 12.278015 2.590503 7.375219 8.552624 6.181910 8.275588 6.845984 9.910119 9.449977 4.800972 10.912332 6.353097 10.698072 4.004107 4.998502 2.212029 13.115419 15.761992 1.104326 13.078510 16.226212 7.482504 7.522038 10.294682 9.511376 7.151113 11.620210 12.993834 2.244473 12.463502 14.156988 16.566809 15.553198 1.790284 1.799241 0.000000 9.763488 12.380775 4.320973 2.657438 4.826470 5.165502 12.039046 5.218034 11.779922 7.231412 6.635672 8.433049 7.555040 8.595015 5.667910 7.621919 9.512392 5.747682 9.807940 6.783134 10.644160 10.746165 12.387863 2.176064 5.400936 13.694021 1.102968 4.636481 6.644631 7.671749 5.170882 8.504177 10.158166 7.133866 5.765940 12.167463 3.106882 2.537756 6.175205 6.026812 14.535745 13.867036 13.821275 0.000000 8.161066 10.708149 4.314134 2.656655 5.284208 5.150778 10.256104 4.771204 10.061192 5.741578 5.257892 6.834536 6.133666 7.031915 4.549843 6.371366 7.858103 4.855862 8.211988 5.787892 8.949855 9.078602 10.623404 2.174411 6.193554 11.934726 1.102932 5.789816 5.086269 6.320373 4.199207 7.247856 8.621761 6.320099 5.476139 10.485581 2.532386 3.107469 7.016586 6.682548 12.773733 12.097167 12.095119 1.789832 0.000000 9.713179 11.628759 4.931085 3.388762 5.355184 6.097592 11.291380 5.252921 11.336072 7.189571 6.471624 8.148844 7.100985 8.100657 5.690060 7.023615 9.220773 5.580698 9.154709 6.295006 10.182518 10.125555 11.802934 2.167560 6.260025 13.169930 1.105849 5.775320 6.635195 7.856042 5.521692 7.753034 9.386309 6.549523 5.675500 11.859360 2.541321 2.545135 6.871152 6.999165 13.955505 13.298779 13.436518 1.793712 1.792758 0.000000 11.125961 13.804494 3.094224 3.068998 2.819172 3.239403 14.161855 4.736569 13.328291 8.226582 7.426133 9.628788 8.458799 9.739118 6.071455 8.332704 10.862760 5.887122 11.055493 7.138840 12.090824 12.132857 14.263386 3.903533 2.186154 15.557050 4.544661 1.104261 8.047675 8.225766 5.362837 9.280826 11.342565 7.307200 5.046580 13.538595 4.814443 3.608702 3.113727 2.530045 16.322388 15.967910 15.508694 4.029775 5.128165 5.386416 0.000000 12.256481 14.385753 3.781381 3.718255 2.748411 4.495780 14.849319 5.041105 14.221556 9.210829 8.213550 10.501332 9.040436 10.405294 6.847245 8.666454 11.796536 6.334608 11.629051 7.368387 12.925381 12.805298 15.079766 3.911397 2.183948 16.447507 4.653444 1.103927 9.059261 9.370477 6.363194 9.492483 11.771464 7.294928 5.044544 14.537871 4.772365 3.145895 2.546941 3.109568 17.171234 16.837246 16.503374 4.216041 5.525674 5.188486 1.795343 0.000000 12.789908 15.243870 4.379795 4.696018 3.455597 4.498264 15.790979 5.845767 14.929555 9.822057 8.924569 11.194246 9.861808 11.205790 7.535086 9.574412 12.464145 7.147415 12.482252 8.281277 13.660098 13.621399 15.895185 5.323123 2.169187 17.206201 6.051165 1.105991 9.730227 9.783123 6.910488 10.450561 12.682082 8.263949 5.889321 15.138395 6.175792 4.743621 2.541105 2.543722 17.937154 17.652477 17.158454 5.507259 6.768945 6.742571 1.788134 1.790857 0.000000 C19H21Cl2N2O4P 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 0 0 0 422.0940609999997 AuxInfo=1/0/N:27,28,26,24,25,20,16,15,10,19,23,11,18,13,14,12,22,17,21,2,1,9,8,7,6,4,5,3/E:(1,2)(4,5)(26,27)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,28.4/rA:49ClClP4OOO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;;;s10;s10;s11;s12s13;s11;s13;s1s12;s8s15;s14;s16s18;s9s17;s2s19s21;s7s9;s4;s5;s23;s24;s25;s10;s10;s15;s16;s19;s20;s8;s9;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3618874 0.0484265 0.0461860 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= 24753 NPrTT= 122913 LenC2= 17689 LenP2D= 52047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.79D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2405.94938281900 -2404.96891219391 0.980470625089 -2406.02874503439 -1.059832840481 -2406.52052570501 -0.491780670614 -2406.65579697709 -0.135271272084 -2406.70043176348 -0.044634786391 -2406.70528282672 -0.004851063240 -2406.70669851918 -0.001415692462 -2406.70701888542 -0.000320366233 -2406.70705438962 -0.000035504201 -2406.70706106862 -0.000006679003 -2406.70717451443 -0.000113445811 -2406.70718476156 -0.000010247128 -2406.70717741516 0.000007346395 -2406.70718611713 -0.000008701963 -2406.70718644010 -0.000000322972 -2406.70718644526 -0.000000005164 -2406.70718644549 -0.000000000226 -2406.70718644561 -0.000000000121 -2406.70718644567 -0.000000000061 -2406.70718645 20 2.397478742224e+03 -1.162580998980e+04 3.843259385424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523256 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= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 1.02D+03 2.53D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.95D+02 2.25D+00. 147 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 9.83D-01 8.24D-02. 147 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 9.90D-04 3.07D-03. 118 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 2.78D-07 3.32D-05. 19 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 2.53D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 4.51D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.74D-14 Solved reduced A of dimension 728 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.863 13.215 260.383 -12.909 19.110 183.182 746.127 29.218 540.809 -22.439 85.038 336.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8118S Mon Mar 5 18:06:46 2018 -100.71880 -100.70375 -76.51883 -18.80302 -18.79723 -18.75151 -18.73431 -14.04284 -14.04088 -10.00709 -9.98041 -9.97721 -9.97426 -9.97154 -9.96732 -9.96485 -9.93414 -9.93329 -9.92698 -9.92514 -9.92263 -9.92129 -9.92002 -9.91982 -9.91443 -9.90393 -9.90060 -9.89934 -9.19766 -9.18273 -7.02330 -7.00983 -7.00937 -7.00880 -6.99467 -6.99416 -6.48805 -4.70491 -4.70385 -4.70371 -0.97694 -0.95073 -0.93701 -0.88874 -0.87089 -0.86404 -0.82791 -0.79757 -0.79666 -0.75959 -0.72997 -0.70784 -0.70250 -0.69563 -0.68449 -0.67817 -0.65387 -0.63466 -0.61227 -0.58554 -0.57414 -0.56365 -0.55952 -0.54626 -0.52931 -0.52143 -0.50089 -0.48445 -0.47971 -0.46729 -0.45774 -0.45297 -0.43220 -0.42718 -0.42454 -0.41498 -0.41225 -0.40926 -0.40325 -0.39771 -0.39563 -0.39295 -0.38812 -0.38091 -0.36832 -0.36622 -0.36289 -0.36008 -0.35483 -0.35348 -0.34726 -0.34551 -0.34199 -0.33652 -0.33248 -0.32973 -0.32107 -0.31730 -0.31423 -0.31268 -0.30501 -0.29831 -0.28543 -0.27495 -0.26755 -0.26692 -0.25993 -0.25516 -0.24769 -0.24651 -0.23596 -0.22363 -0.22208 -0.20342 -0.18876 -0.07605 -0.05862 -0.05134 -0.04482 -0.04074 -0.02824 -0.00818 -0.00349 0.00320 0.02878 0.04722 0.05485 0.06599 0.07374 0.07529 0.08355 0.08853 0.09298 0.09557 0.09770 0.10673 0.10978 0.11057 0.12271 0.12725 0.13478 0.13570 0.14125 0.14733 0.14838 0.15463 0.15687 0.15991 0.16812 0.16989 0.17530 0.17732 0.17912 0.18214 0.18649 0.19158 0.19405 0.19773 0.20490 0.21006 0.21191 0.22218 0.22940 0.23218 0.24244 0.24688 0.25029 0.25189 0.25718 0.26058 0.26287 0.26708 0.26954 0.27161 0.28196 0.28438 0.28909 0.29282 0.29532 0.30330 0.30709 0.31233 0.32171 0.32318 0.32731 0.33075 0.33722 0.34296 0.34690 0.35183 0.35718 0.36281 0.36639 0.37682 0.38087 0.38546 0.38674 0.39123 0.39931 0.40143 0.40422 0.40848 0.41695 0.41888 0.42559 0.43286 0.44219 0.44613 0.45630 0.46185 0.46940 0.48022 0.49140 0.49964 0.51130 0.51832 0.52165 0.52665 0.53461 0.54206 0.54694 0.55322 0.56136 0.57312 0.58231 0.59434 0.59849 0.60999 0.62126 0.63330 0.64123 0.64786 0.65454 0.66266 0.67255 0.67936 0.69071 0.69637 0.70756 0.71759 0.73247 0.73542 0.74590 0.76049 0.77156 0.77885 0.79198 0.80133 0.80552 0.81177 0.82312 0.83995 0.84177 0.85519 0.86134 0.87102 0.87794 0.88769 0.90103 0.90775 0.92039 0.93058 0.93759 0.94244 0.95182 0.96736 0.97334 0.97848 0.99151 1.01270 1.01760 1.02867 1.04019 1.04547 1.05281 1.06545 1.06780 1.07069 1.07365 1.07805 1.08132 1.09843 1.11863 1.12480 1.13525 1.14758 1.15463 1.16061 1.17286 1.18819 1.20286 1.22064 1.24148 1.24433 1.26166 1.27642 1.32888 1.39465 1.42476 1.43780 1.48136 1.49410 1.54986 1.57020 1.69465 1.76405 4.65554 4.70971 4.81428 5.87127 5.89213 5.90186 5.91493 5.92516 5.94062 6.26316 8.82852 8.88478 22.25447 22.41230 22.43378 22.46556 22.48934 22.53286 22.56051 22.58848 22.60267 22.60289 22.61234 22.61536 22.64164 22.67029 22.71368 22.72437 22.75052 22.79126 22.82143 31.50239 31.51830 41.44226 41.48696 41.54294 41.55597 166.62850 217.73282 217.79916 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 47 48 49 Cl Cl P O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.035784 -0.020396 1.385657 -0.488370 -0.546568 -0.584924 -0.221802 -0.914691 -0.472843 -0.692281 0.325893 0.408725 0.155338 0.280451 -0.602728 -0.354002 -0.625746 0.611571 -0.485324 -0.467951 0.740200 -0.309642 0.221338 -0.218457 -0.255872 -0.771587 -0.661031 -0.652745 0.264905 0.265567 0.286425 0.242009 0.266824 0.228720 0.363437 0.309850 0.229859 0.222101 0.227289 0.242259 0.256969 0.258162 0.214462 0.232725 0.236325 0.209440 0.255255 0.221236 0.219749 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 25 26 27 28 Cl Cl P O O O O N N C C C C C C C C C C C C C C C C C C C -0.035784 -0.020396 1.385657 -0.488370 -0.546568 -0.584924 -0.221802 -0.551253 -0.162992 -0.161809 0.325893 0.408725 0.155338 0.280451 -0.316303 -0.111993 -0.625746 0.611571 -0.218500 -0.239231 0.740200 -0.309642 0.221338 0.233503 0.213677 -0.041993 0.017459 0.043495 0.00000 1.78356335e+00 4.88993559e-01 -1.62807416e-04 4.94863138e+02 1.32154612e+01 2.60383096e+02 -1.29089965e+01 1.91098580e+01 1.83182410e+02 -11.6144 -3.7434 -0.7411 -0.0019 -0.0017 -0.0009 11.1369 12.3787 19.0580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3003 11.0192 19.0061 31.0993 39.7782 43.8196 54.4000 58.2321 62.6059 66.3913 78.1190 88.0646 91.1314 108.9666 122.8180 126.2829 138.9231 161.4154 172.9344 186.8385 205.2258 226.9035 227.7215 241.3523 263.9386 269.5315 279.2459 283.0327 292.1626 311.6979 329.3727 332.7979 347.3478 392.4622 402.7059 423.6454 435.7448 441.0503 467.4368 484.6415 513.7521 521.6910 528.2134 540.3025 562.7514 573.3934 577.2226 600.3110 624.5683 645.6066 671.1857 685.2273 710.6002 713.8640 747.9095 755.3339 785.6048 802.7346 803.3438 812.2071 824.3024 836.5997 864.5519 867.5028 879.6268 882.1351 909.7300 946.0632 950.3329 954.4948 972.6319 1007.4537 1014.8621 1021.0613 1037.1286 1040.2822 1063.3001 1093.2742 1105.7408 1122.1203 1130.3424 1136.9286 1146.3631 1160.7655 1175.2239 1205.6094 1220.1111 1236.1870 1251.5366 1255.3041 1271.9611 1283.3665 1309.0392 1344.3122 1353.0820 1355.2827 1356.4314 1383.2965 1393.1573 1396.5693 1406.1179 1411.2564 1430.0931 1445.3580 1448.9317 1457.5395 1460.5472 1461.1614 1465.4891 1467.1964 1468.6018 1475.9546 1479.8563 1487.1261 1494.2557 1564.3649 1592.9356 1616.2958 1635.0464 1644.9304 2986.2271 2987.5718 2993.4078 2993.8859 2996.7637 3015.1872 3037.5387 3049.5432 3080.9367 3084.5383 3086.3444 3093.0270 3109.6140 3111.5014 3119.3762 3123.8202 3135.3802 3148.4152 3167.3228 3528.0680 3553.4396 5.1415 4.6166 2.8632 5.3542 4.2074 3.0121 2.0547 4.0260 3.2420 2.1750 1.8503 5.4881 5.1871 8.2398 5.5904 5.6208 6.1561 5.9269 3.3461 5.2923 2.6728 3.8624 2.1878 1.4980 2.6704 5.3421 3.6147 3.5468 4.0742 5.9560 7.1308 8.4587 6.7813 5.2213 4.3031 2.7781 4.1084 3.9974 4.2945 4.3637 1.4246 1.4472 4.8022 4.9240 3.5345 6.1797 3.4002 5.5713 6.3170 4.3834 6.3750 6.3801 5.0374 5.9797 5.0313 3.7322 5.8613 2.3078 1.6672 1.0912 1.5095 5.1106 3.3355 1.6444 2.9888 1.7491 4.3470 1.6388 3.0837 1.8841 2.6672 2.2304 2.6880 3.0333 1.7659 5.3676 11.9229 2.1724 2.2721 2.3903 1.4118 1.1398 1.5669 1.6041 2.4360 2.5937 1.5529 2.0190 1.2516 1.7599 1.1125 1.4707 4.0092 2.4685 1.2895 3.1154 1.6696 1.2268 1.2272 1.2416 2.7385 2.1773 1.3908 1.4154 2.9335 1.0400 1.0748 2.1203 1.0782 1.6783 1.4159 1.0678 1.0559 1.1164 3.1586 7.9678 7.0184 9.7252 7.0835 7.1030 1.0544 1.0358 1.0613 1.0372 1.0378 1.0618 1.0990 1.1084 1.1017 1.0989 1.0983 1.0981 1.1051 1.1021 1.0988 1.0876 1.0930 1.0969 1.0928 1.0766 1.0758 0.0002 0.0003 0.0006 0.0031 0.0039 0.0034 0.0036 0.0080 0.0075 0.0056 0.0067 0.0251 0.0254 0.0576 0.0497 0.0528 0.0700 0.0910 0.0590 0.1088 0.0663 0.1172 0.0668 0.0514 0.1096 0.2287 0.1661 0.1674 0.2049 0.3409 0.4558 0.5520 0.4821 0.4738 0.4112 0.2938 0.4596 0.4581 0.5529 0.6039 0.2215 0.2321 0.7894 0.8469 0.6595 1.1971 0.6675 1.1829 1.4519 1.0765 1.6921 1.7650 1.4987 1.7954 1.6582 1.2546 2.1313 0.8762 0.6339 0.4241 0.6043 2.1075 1.4689 0.7291 1.3625 0.8019 2.1197 0.8642 1.6408 1.0114 1.4867 1.3338 1.6311 1.8632 1.1191 3.4224 7.9422 1.5299 1.6367 1.7733 1.0628 0.8680 1.2132 1.2734 1.9823 2.2211 1.3620 1.8178 1.1550 1.6339 1.0605 1.4272 4.0477 2.6283 1.3909 3.3716 1.8099 1.3831 1.4033 1.4267 3.1901 2.5549 1.6759 1.7421 3.6285 1.3017 1.3508 2.6671 1.3643 2.1287 1.7992 1.3705 1.3624 1.4547 4.1552 11.4886 10.4926 14.9689 11.1573 11.3236 5.5398 5.4470 5.6027 5.4774 5.4915 5.6877 5.9746 6.0734 6.1615 6.1601 6.1640 6.1896 6.2963 6.2864 6.2997 6.2533 6.3305 6.4062 6.4590 7.8956 8.0036 1.4931 1.9275 0.3430 0.3717 2.5307 0.3083 2.6955 4.6260 2.0215 4.6245 0.1344 1.4070 0.9600 1.0681 0.3217 1.5383 11.2645 1.0322 13.7614 0.0824 2.4961 3.1400 8.0124 2.4747 12.9148 8.3813 2.8888 12.5510 1.7776 6.2335 6.8790 1.4630 5.7942 1.0643 3.3391 7.1763 7.7967 19.7314 38.6611 47.4938 97.6571 57.4352 2.7717 7.4901 3.2884 1.9292 5.1160 6.4284 158.4311 28.6154 91.9030 18.1747 46.4393 48.3815 6.6733 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