Gaussian 09 GINC-KIMIK2069 CBGUSER 000256577 EM64L-G09RevD.01 23-Feb-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 336.60226099999977 0 1 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,1,7,4,5,6,3,2/E:(5,6)(9,10)(13,14)(15,16)(19,20)/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.4/rA:44ClP4OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-486.inp" -scrdir="/scratch/" chk=000256577.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256577 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 35 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 2 3 6 13 22 14 15 11 14 15 9 10 24 25 12 26 27 11 28 29 30 31 13 32 33 34 35 16 17 17 18 19 20 36 21 37 21 38 39 23 40 41 42 43 44 2.0366 1.6512 1.4784 1.8533 1.4579 1.2026 1.2026 1.4821 1.4405 1.4405 1.5345 1.5332 1.1082 1.1082 1.5378 1.1074 1.1074 1.5366 1.1083 1.1082 1.1149 1.1148 1.5266 1.1124 1.1128 1.1116 1.111 1.5036 1.5036 1.4233 1.3776 1.3776 1.4159 1.0908 1.4159 1.0908 1.3897 1.0912 1.0912 1.5161 1.1101 1.1077 1.0972 1.1006 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 6 2 11 11 14 9 9 9 10 10 24 8 8 8 12 12 26 8 8 8 11 11 28 7 7 7 10 10 30 9 9 9 13 13 32 2 2 2 12 12 34 4 4 7 5 5 7 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 23 23 40 22 22 22 42 42 43 2 2 2 2 2 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 6 13 6 13 13 22 14 15 15 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 7 16 16 7 17 17 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 23 40 41 40 41 41 42 43 44 43 44 44 101.4769 111.7151 102.1025 116.4437 101.2939 121.1416 116.4639 123.6392 123.6156 112.6405 111.1447 109.8616 109.833 109.9563 109.9715 105.9424 111.2077 109.8739 109.9101 109.9299 109.9091 105.8725 110.6734 110.1646 110.1528 109.8692 109.9175 105.9583 111.0515 108.2555 108.2827 110.6594 110.6236 107.8593 110.5264 108.8772 108.9427 111.1168 111.1772 106.0657 108.9083 109.8789 110.4726 111.0469 111.2521 105.2489 124.5511 130.6791 104.7676 124.5267 130.6964 104.7744 108.9045 129.8615 121.234 108.8998 129.8651 121.235 117.6769 121.4592 120.8639 117.6763 121.4596 120.864 121.089 118.8794 120.0316 121.0888 118.8796 120.0316 111.1459 100.1741 110.1819 112.1516 112.8635 109.6193 111.1317 111.4538 113.0528 107.1894 106.7846 106.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 13 1 1 1 3 3 3 6 6 6 2 2 2 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 4 4 7 7 5 5 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 40 40 40 41 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 3 3 3 13 13 13 13 13 13 13 13 13 22 22 22 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 12 34 35 12 34 35 12 34 35 23 40 41 10 30 31 10 30 31 4 16 4 16 5 17 5 17 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 7 30 31 7 30 31 7 30 31 2 34 35 2 34 35 2 34 35 17 18 17 18 16 19 16 19 15 19 15 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 42 43 44 42 43 44 42 43 44 88.466 -33.0433 -166.5404 -70.4195 167.7422 52.0507 -174.917 63.2447 -52.4468 54.4477 -67.3906 176.918 -76.0021 165.3025 49.8722 86.7793 -151.5499 -34.865 -89.2239 32.447 149.1318 2.9333 -177.5555 179.3275 -1.1613 -2.9767 177.5511 -179.3719 1.1559 179.7792 -58.2793 57.8394 57.8548 179.7963 -64.085 -58.2967 63.6448 179.7635 179.768 58.0624 -58.4736 -58.3628 179.9317 63.3956 57.9244 -63.7811 179.6828 179.9954 -57.6889 57.5612 58.0865 -179.5978 -64.3477 -58.0641 64.2515 179.5017 179.5897 59.3344 -60.1446 -58.5311 -178.7864 61.7346 57.6931 -62.5622 177.9588 -178.3603 -57.2337 59.6405 60.6461 -178.2273 -61.353 -57.2435 63.8832 -179.2426 -179.8442 0.274 0.6866 -179.1952 179.9019 -0.2247 -0.6716 179.2018 -0.0094 -179.8957 179.8844 -0.0019 179.93 -0.0524 0.0608 -179.9215 -179.9186 0.0644 -0.0587 179.9243 -0.0591 179.9684 179.9233 -0.0491 0.0602 -179.9677 -179.9229 0.0492 -0.0014 -179.9732 179.9708 -0.001 -157.183 -37.6902 82.7546 -45.963 73.5298 -166.0254 78.4463 -162.061 -41.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 17766 NPrTT= 88115 LenC2= 12359 LenP2D= 37417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.48D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00228 0.00273 0.00295 0.00325 0.00364 0.00378 0.00484 0.00614 0.00867 0.01095 0.01190 0.01608 0.01712 0.01788 0.01987 0.02047 0.02064 0.02132 0.02198 0.02224 0.03503 0.03579 0.03620 0.03690 0.03913 0.04007 0.04243 0.04470 0.04791 0.04801 0.04823 0.04835 0.04871 0.05298 0.05420 0.05620 0.05657 0.05805 0.06917 0.08050 0.08105 0.08253 0.08262 0.08328 0.09436 0.10212 0.11840 0.12028 0.12043 0.12103 0.12167 0.12199 0.12692 0.13876 0.14109 0.15723 0.15998 0.16000 0.16001 0.16008 0.16116 0.16220 0.17002 0.20505 0.21035 0.21755 0.21901 0.21932 0.22000 0.22048 0.22411 0.22595 0.22709 0.22856 0.24523 0.24765 0.24942 0.24997 0.25000 0.25022 0.25281 0.25627 0.28805 0.28904 0.29056 0.29313 0.29949 0.30780 0.30975 0.31643 0.32094 0.32149 0.32315 0.32399 0.32444 0.32509 0.32736 0.32775 0.32790 0.32803 0.32821 0.32882 0.32949 0.33209 0.33646 0.33853 0.34058 0.34286 0.34672 0.34679 0.34724 0.34754 0.35092 0.37017 0.38726 0.39449 0.39968 0.40772 0.43861 0.46089 0.47888 0.48998 0.61288 0.98948 1.03445 RFO step: Lambda=-8.18673652D-09. 1 2 0.00069881 0.00000042 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 4.36516 3.25735 3.00529 3.52901 2.83117 2.37459 2.37389 2.77852 2.69360 2.69587 2.92015 2.91809 2.09649 2.09675 2.92286 2.09659 2.09620 2.92138 2.09206 2.09259 2.08814 2.08861 2.91175 2.09220 2.09256 2.08976 2.08425 2.83388 2.83346 2.67697 2.65033 2.65034 2.68284 2.06825 2.68298 2.06823 2.67954 2.06972 2.06972 2.89091 2.08335 2.09078 2.09033 2.08431 2.08451 1.82674 1.95504 1.76878 2.02428 1.76967 2.08421 2.08951 2.16412 2.16402 1.95489 1.96497 1.90748 1.90623 1.91109 1.91104 1.86006 1.95847 1.90658 1.90817 1.91499 1.91167 1.86141 1.94709 1.91696 1.91649 1.90298 1.90367 1.87517 1.96608 1.86998 1.87942 1.92403 1.92045 1.90195 1.93973 1.91054 1.91384 1.91356 1.91673 1.86807 1.96015 1.84255 1.84923 1.94838 1.95920 1.89774 2.18032 2.26013 1.84272 2.18060 2.26018 1.84240 1.89244 2.27109 2.11965 1.89232 2.27097 2.11989 2.05165 2.10861 2.12292 2.05155 2.10823 2.12340 2.11187 2.08823 2.08308 2.11174 2.08814 2.08330 1.94493 1.79396 1.89969 1.95408 1.95506 1.90891 1.90869 1.93425 1.94480 1.89217 1.89070 1.89196 1.55554 -0.60793 -2.89368 -1.22222 2.93392 0.92262 -3.10172 1.05442 -0.95688 0.93337 -1.19367 3.07821 -1.51121 2.67633 0.65343 1.47368 -2.69073 -0.64705 -1.64811 0.47066 2.51435 0.01869 -3.12799 -3.14061 -0.00410 -0.01776 3.12829 3.14154 0.00440 3.13144 -1.02405 1.00686 1.00373 3.13142 -1.12086 -1.02497 1.10272 3.13363 3.12851 1.01641 -1.04201 -1.02900 -3.14111 1.08366 1.00447 -1.10764 3.11713 3.13590 -1.03100 1.01343 1.01301 3.12929 -1.10946 -1.02470 1.09158 3.13602 3.13316 1.04543 -1.05277 -1.02978 -3.11752 1.06747 1.01305 -1.07469 3.11030 -3.11281 -1.04723 1.08877 1.05586 3.12145 -1.02575 -0.99203 1.07355 -3.07364 3.13829 -0.00058 0.00209 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0.00009 0.00008 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00025 0.00024 0.00024 0.00025 0.00024 0.00024 0.00023 0.00022 0.00023 0.00017 -0.00009 -0.00006 0.00003 -0.00004 0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00003 -0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00006 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00060 0.00064 0.00054 0.00028 0.00025 0.00026 0.00041 0.00038 0.00039 0.00032 0.00029 0.00030 0.00066 0.00067 0.00061 0.00044 0.00043 0.00045 0.00043 0.00042 0.00043 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 0.00003 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00039 0.00039 0.00037 0.00038 0.00038 0.00035 0.00043 0.00043 0.00040 4.36533 3.25726 3.00523 3.52904 2.83113 2.37463 2.37394 2.77852 2.69358 2.69585 2.92015 2.91809 2.09649 2.09675 2.92285 2.09658 2.09620 2.92139 2.09206 2.09258 2.08815 2.08861 2.91174 2.09221 2.09256 2.08976 2.08426 2.83386 2.83344 2.67698 2.65033 2.65034 2.68283 2.06825 2.68297 2.06823 2.67954 2.06972 2.06972 2.89093 2.08335 2.09078 2.09032 2.08431 2.08451 1.82661 1.95507 1.76875 2.02431 1.76970 2.08425 2.08955 2.16413 2.16403 1.95488 1.96498 1.90747 1.90624 1.91109 1.91104 1.86006 1.95846 1.90657 1.90817 1.91500 1.91168 1.86141 1.94707 1.91697 1.91648 1.90299 1.90366 1.87517 1.96608 1.87000 1.87940 1.92401 1.92046 1.90196 1.93974 1.91055 1.91384 1.91354 1.91672 1.86806 1.96018 1.84253 1.84923 1.94840 1.95917 1.89774 2.18032 2.26012 1.84273 2.18059 2.26017 1.84241 1.89243 2.27109 2.11966 1.89231 2.27097 2.11989 2.05165 2.10860 2.12293 2.05155 2.10823 2.12341 2.11188 2.08824 2.08307 2.11175 2.08815 2.08329 1.94492 1.79395 1.89968 1.95409 1.95503 1.90897 1.90872 1.93420 1.94480 1.89218 1.89071 1.89197 1.55614 -0.60729 -2.89314 -1.22194 2.93417 0.92288 -3.10131 1.05480 -0.95649 0.93369 -1.19339 3.07851 -1.51054 2.67700 0.65404 1.47412 -2.69030 -0.64660 -1.64768 0.47109 2.51478 0.01866 -3.12802 -3.14063 -0.00413 -0.01774 3.12830 3.14155 0.00441 3.13143 -1.02405 1.00684 1.00373 3.13143 -1.12087 -1.02497 1.10273 3.13362 3.12855 1.01642 -1.04200 -1.02898 -3.14111 1.08366 1.00449 -1.10763 3.11713 3.13594 -1.03097 1.01346 1.01306 3.12933 -1.10942 -1.02466 1.09162 3.13605 3.13316 1.04541 -1.05279 -1.02977 -3.11752 1.06746 1.01307 -1.07468 3.11030 -3.11288 -1.04728 1.08870 1.05578 3.12139 -1.02582 -0.99209 1.07351 -3.07369 3.13832 -0.00056 0.00213 -3.13674 -3.13977 -0.00080 -0.00290 3.13607 0.00047 -3.13876 3.13963 0.00040 3.13905 -0.00159 0.00048 -3.14016 -3.13958 0.00106 -0.00091 3.13973 -0.00081 3.14131 3.13981 -0.00126 0.00056 -3.14150 -3.14006 0.00106 0.00030 -3.14083 3.14137 0.00024 -3.05047 -0.96547 1.14293 -1.05209 1.03291 3.14131 1.09975 -3.09844 -0.99004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.004672 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 2 3 6 13 22 14 15 11 14 15 9 10 24 25 12 26 27 11 28 29 30 31 13 32 33 34 35 16 17 17 18 19 20 36 21 37 21 38 39 23 40 41 42 43 44 2.3099 1.7237 1.5903 1.8675 1.4982 1.2566 1.2562 1.4703 1.4254 1.4266 1.5453 1.5442 1.1094 1.1096 1.5467 1.1095 1.1093 1.5459 1.1071 1.1073 1.105 1.1052 1.5408 1.1071 1.1073 1.1059 1.1029 1.4996 1.4994 1.4166 1.4025 1.4025 1.4197 1.0945 1.4198 1.0945 1.4179 1.0952 1.0952 1.5298 1.1025 1.1064 1.1062 1.103 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 6 2 11 11 14 9 9 9 10 10 24 8 8 8 12 12 26 8 8 8 11 11 28 7 7 7 10 10 30 9 9 9 13 13 32 2 2 2 12 12 34 4 4 7 5 5 7 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 23 23 40 22 22 22 42 42 43 2 2 2 2 2 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 6 13 6 13 13 22 14 15 15 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 7 16 16 7 17 17 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 23 40 41 40 41 41 42 43 44 43 44 44 104.6644 112.0156 101.3436 115.9825 101.3949 119.4162 119.7201 123.9951 123.9895 112.0071 112.5845 109.2908 109.2192 109.4973 109.4946 106.5735 112.212 109.2389 109.3299 109.721 109.5304 106.6511 111.5599 109.8335 109.8066 109.0326 109.0722 107.4391 112.6483 107.1419 107.6828 110.2389 110.0338 108.9737 111.1381 109.4658 109.6547 109.6388 109.8203 107.0323 112.3083 105.5701 105.953 111.6338 112.2537 108.7327 124.9233 129.4961 105.5798 124.939 129.4989 105.5615 108.429 130.1236 121.4473 108.422 130.1168 121.461 117.5512 120.8143 121.6345 117.5453 120.7929 121.6618 121.0013 119.6467 119.3519 120.9939 119.6419 119.3643 111.4361 102.7866 108.8441 111.9607 112.0169 109.3725 109.3601 110.8242 111.4291 108.4131 108.3291 108.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 13 1 1 1 3 3 3 6 6 6 2 2 2 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 4 4 7 7 5 5 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 40 40 40 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 3 3 3 13 13 13 13 13 13 13 13 13 22 22 22 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 22 22 22 12 34 35 12 34 35 12 34 35 23 40 41 10 30 31 10 30 31 4 16 4 16 5 17 5 17 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 7 30 31 7 30 31 7 30 31 2 34 35 2 34 35 2 34 35 17 18 17 18 16 19 16 19 15 19 15 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 42 43 44 42 43 44 42 43 89.1258 -34.8318 -165.7956 -70.0279 168.1013 52.8623 -177.7153 60.4138 -54.8251 53.4784 -68.3924 176.3686 -86.5857 153.3425 37.4387 84.4357 -154.1675 -37.0732 -94.4297 26.9671 144.0614 1.0709 -179.2204 -179.9438 -0.235 -1.0176 179.2377 179.997 0.2523 179.4183 -58.6737 57.6886 57.5093 179.4174 -64.2204 -58.7267 63.1813 179.5436 179.2506 58.2357 -59.7027 -58.9574 -179.9723 62.0892 57.5518 -63.4631 178.5985 179.6738 -59.0721 58.0653 58.0412 179.2953 -63.5673 -58.7111 62.543 179.6804 179.5171 59.8987 -60.3193 -59.0023 -178.6207 61.1613 58.0435 -61.5749 178.2071 -178.3511 -60.0016 62.3818 60.4962 178.8457 -58.7709 -56.8393 61.5101 -176.1064 179.8105 -0.0331 0.12 -179.7236 -179.896 -0.0454 -0.1672 179.6833 0.0293 -179.8367 179.8891 0.0231 179.8524 -0.0906 0.0263 -179.9166 -179.885 0.0595 -0.0512 179.8933 -0.0462 179.9845 179.8962 -0.073 0.0309 -179.9948 -179.9131 0.0611 0.018 -179.9563 179.9873 0.013 -174.8014 -55.3397 65.4639 -60.3018 59.1599 179.9635 62.9863 -177.5521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.60226099999977 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,1,7,4,5,6,3,2/E:(5,6)(9,10)(13,14)(15,16)(19,20)/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.4/rA:44ClP4OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.036636 0.000000 2.865781 1.651225 0.000000 10.369861 9.650692 10.775864 0.000000 9.542827 9.700557 10.775002 4.630870 0.000000 2.926043 1.478425 2.662051 9.819173 10.338608 0.000000 9.383498 9.094660 10.248534 2.342274 2.342051 9.496937 0.000000 5.666197 5.287681 6.557915 4.751146 4.769760 5.698184 3.840905 0.000000 4.789545 4.160006 5.230289 5.757896 5.802245 4.812204 5.018877 1.534515 0.000000 7.040723 6.636203 7.760269 3.589600 3.628213 7.124410 2.488725 1.533219 2.530392 0.000000 8.065748 7.810815 9.066526 2.954173 2.953284 8.145376 1.482108 2.524923 3.891391 1.536564 0.000000 3.438655 2.756620 4.062376 7.023546 7.049141 3.354091 6.340979 2.535113 1.537785 3.897491 5.060020 0.000000 3.027420 1.853287 2.712903 8.127635 8.170488 2.907638 7.537118 3.884415 2.518278 5.048659 6.371325 1.526631 0.000000 10.375331 9.851415 10.958894 1.202580 3.542351 10.162979 1.440517 4.727954 5.786419 3.364804 2.576267 7.141054 8.261661 0.000000 9.956066 9.876784 10.958445 3.542429 1.202628 10.426351 1.440512 4.737759 5.809322 3.386224 2.575978 7.154161 8.283514 2.397448 0.000000 11.537945 11.093544 12.122137 2.462607 3.557475 11.507704 2.332433 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4.232902 7.529140 8.413671 6.144268 5.494949 9.807574 10.785215 4.537611 2.919212 3.438029 2.157791 3.942719 1.090766 3.431356 2.186100 14.812370 15.336768 7.556499 8.131315 8.604401 8.059889 6.395819 5.646017 5.512009 6.282396 9.805612 10.261591 10.933451 10.539699 5.033480 0.000000 14.761978 14.242094 15.134029 5.313606 6.303251 14.699844 5.693245 9.284451 10.112600 7.783568 7.146421 11.593323 12.506471 4.757891 5.346696 3.376921 3.864721 2.165157 3.430225 1.091225 2.154086 16.526840 17.366657 9.749401 9.530799 9.852844 10.059612 7.436194 7.714063 7.726151 7.432814 11.948585 11.775303 12.298008 12.495163 2.502548 4.330797 0.000000 14.459880 14.260156 15.133548 6.303087 5.313929 14.889472 5.693271 9.289568 10.126086 7.793125 7.146322 11.601592 12.521301 5.346809 4.757843 3.864734 3.376919 3.430228 2.165154 2.154084 1.091224 16.571040 17.243886 9.521946 9.758720 10.091386 9.858211 7.740551 7.439344 7.427046 7.723909 11.766324 11.964781 12.491741 12.335599 4.330803 2.502546 2.481998 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0.50895 0.25409 0.50169 0.21401 0.50025 0.21285 0.51319 0.21720 0.51319 0.21721 0.51639 0.24285 0.51639 0.24287 0.51267 0.26463 0.51059 0.24522 0.51085 0.26487 0.50678 0.25071 0.51048 0.24152 3.1639 -2.4916 2.0661 4.5263 -119.5751 -152.6145 -162.4564 5.0685 -4.7478 -4.6642 25.3069 -7.7325 -17.5744 5.0685 -4.7478 -4.6642 498.7277 24.9933 -17.4859 87.2387 -128.9907 105.9461 133.7772 14.8734 -30.0209 0.1067 -22005.6064 -1006.6319 -1075.0138 -238.8953 102.1277 -662.7680 -102.3602 418.6821 -116.5870 -4518.0802 -4782.8520 -357.4556 14.0623 105.7440 -222.9962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.60226099999977 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,7,4,5,6,3,2;1/E:(5,6)(9,10)(13,14)(15,16)(18,19);/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1;/rA:44Cl0POO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309942 0.000000 3.212944 1.723717 0.000000 10.594340 9.737790 10.835221 0.000000 9.760863 9.924913 11.049944 4.709249 0.000000 3.258700 1.590331 2.811092 9.931244 10.583840 0.000000 9.597395 9.238288 10.402240 2.379386 2.380318 9.667825 0.000000 5.879295 5.401540 6.692751 4.754642 4.862873 5.844605 3.870566 0.000000 4.991960 4.234490 5.323405 5.760131 5.962563 4.931003 5.079723 1.545277 0.000000 7.254071 6.758817 7.891832 3.576727 3.737477 7.283631 2.510444 1.544187 2.570060 0.000000 8.286572 7.955444 9.226055 2.972922 2.974103 8.316152 1.470332 2.555165 3.940333 1.545928 0.000000 3.661274 2.836569 4.183453 7.045526 7.192463 3.472154 6.407390 2.566568 1.546711 3.947291 5.121627 0.000000 3.243494 1.867472 2.780396 8.150488 8.363194 2.988969 7.626218 3.929555 2.546631 5.116674 6.449309 1.540830 0.000000 10.592270 9.974316 11.072925 1.256577 3.565383 10.315754 1.425391 4.740732 5.823949 3.361484 2.556800 7.190667 8.328536 0.000000 10.182556 10.066848 11.179352 3.565827 1.256210 10.636881 1.426592 4.795887 5.925768 3.448616 2.557789 7.263696 8.434145 2.364500 0.000000 11.770825 11.250020 12.277395 2.494976 3.590622 11.690769 2.329983 6.017011 7.036064 4.544173 3.757399 8.465521 9.545169 1.499624 2.365883 0.000000 11.552260 11.299398 12.335197 3.591228 2.494476 11.861982 2.330465 6.043206 7.086949 4.583239 3.757795 8.502886 9.600708 2.366167 1.499404 1.416593 0.000000 13.048623 12.406837 13.369600 3.204309 4.881248 12.821196 3.707223 7.277842 8.216943 5.804841 5.094186 9.665447 10.678676 2.631852 3.706079 1.402493 2.459017 0.000000 12.645242 12.497778 13.477437 4.881929 3.203793 13.137047 3.707793 7.321826 8.305440 5.866988 5.094698 9.731927 10.779507 3.706441 2.631583 2.459188 1.402500 2.880283 0.000000 14.034778 13.516086 14.438748 4.592948 5.269426 14.018830 4.687133 8.373153 9.292437 6.863087 6.144524 10.769014 11.756633 3.865236 4.276689 2.413395 2.798667 1.419699 2.469753 0.000000 13.851934 13.557401 14.488165 5.270116 4.592477 14.162177 4.687430 8.392116 9.331218 6.889167 6.144809 10.798572 11.801985 4.277112 3.864999 2.798875 2.413389 2.469780 1.419772 1.417950 0.000000 3.988498 2.788611 1.498191 12.176200 12.504565 3.269367 11.824341 8.067703 6.749028 9.317171 10.614249 5.521892 4.207374 12.472273 12.634724 13.709337 13.798314 14.789464 14.956842 15.885344 15.962452 0.000000 3.804610 3.534618 2.502022 13.192908 13.058227 4.095447 12.616299 8.829799 7.574871 10.123400 11.374723 6.283638 5.071393 13.388802 13.322712 14.595295 14.559152 15.740243 15.672109 16.785174 16.753903 1.529804 0.000000 5.535325 5.498884 6.882651 5.439053 4.661575 5.979771 4.154949 1.109414 2.179770 2.181485 2.788044 2.787210 4.218867 5.249999 4.860299 6.435494 6.249434 7.772676 7.457543 8.777529 8.641985 8.233357 8.820025 0.000000 6.170927 5.489626 6.891317 4.608672 5.481973 5.625499 4.152154 1.109550 2.178943 2.181552 2.776782 2.795834 4.220535 4.835613 5.273570 6.241526 6.450527 7.443204 7.797040 8.640320 8.792694 8.170414 9.008180 1.778805 0.000000 5.692163 4.518183 5.414336 5.460555 6.413669 5.121361 5.211174 2.179135 1.109466 2.801175 4.230136 2.186627 2.775152 5.697838 6.176815 6.925126 7.167097 7.983977 8.407057 9.116699 9.302187 6.810468 7.815684 3.094147 2.526913 0.000000 5.005949 4.537775 5.408387 6.171397 5.722049 5.518254 5.207238 2.180164 1.109262 2.794727 4.234460 2.184015 2.777486 6.046381 5.820717 7.091790 6.977939 8.282664 8.083767 9.236790 9.149774 6.891855 7.604964 2.536217 3.094271 1.779513 0.000000 7.759862 6.949944 7.962191 3.065968 4.408530 7.426026 2.755040 2.184071 2.805763 1.107071 2.175254 4.248153 5.242503 3.127617 3.850183 4.357738 4.691704 5.458269 5.994874 6.610003 6.835157 9.371364 10.313579 3.098530 2.539624 2.580197 3.123254 0.000000 7.268729 6.965785 7.966604 4.209897 3.318829 7.704202 2.748409 2.183932 2.817055 1.107349 2.175974 4.249321 5.252469 3.731177 3.249131 4.626200 4.403126 5.896717 5.538679 6.784946 6.634879 9.437650 10.159400 2.530171 3.098524 3.152827 2.585620 1.785111 0.000000 8.071944 8.046925 9.388441 3.962177 2.607565 8.437502 2.083418 2.805723 4.249146 2.189247 1.104999 5.259435 6.652218 3.388423 2.648429 4.371122 4.053371 5.754346 5.260070 6.658568 6.454239 10.765215 11.392366 2.581738 3.125627 4.782726 4.445409 3.095172 2.526146 0.000000 8.520977 8.033048 9.383614 2.701585 3.908884 8.183191 2.090613 2.806061 4.240177 2.186808 1.105245 5.258421 6.643208 2.700989 3.362067 4.080721 4.364967 5.297335 5.739454 6.475626 6.658579 10.705947 11.530731 3.146470 2.569965 4.420904 4.778391 2.519725 3.094103 1.799100 0.000000 3.086970 3.028477 4.483067 7.525850 7.052670 3.713688 6.581810 2.801853 2.181607 4.236375 5.243755 1.107147 2.178674 7.535245 7.302132 8.764428 8.645471 10.039461 9.827500 11.080721 10.986895 5.765279 6.273199 2.564300 3.135344 3.099182 2.530672 4.781549 4.430844 5.146029 5.454009 0.000000 4.103969 2.998787 4.495191 6.954234 7.623471 3.087144 6.583625 2.796877 2.184182 4.240409 5.236756 1.107333 2.181145 7.258261 7.588504 8.630964 8.799545 9.796126 10.096451 10.982969 11.116167 5.671273 6.529289 3.110222 2.568048 2.543409 3.099171 4.447937 4.786195 5.434860 5.137989 1.780495 0.000000 4.224114 2.412261 2.913222 7.982499 8.730528 3.262259 7.756056 4.255360 2.817185 5.278053 6.669421 2.203054 1.105851 8.283240 8.654260 9.507200 9.703347 10.544172 10.901523 11.662456 11.823243 4.264285 5.385889 4.787126 4.442066 2.588589 3.145731 5.168768 5.482204 7.041514 6.796677 3.110091 2.553670 0.000000 3.200683 2.415811 2.867268 8.519582 8.263082 3.832545 7.785332 4.280612 2.844220 5.305657 6.700918 2.208578 1.102939 8.561427 8.434682 9.664817 9.597994 10.809117 10.687476 11.793449 11.738894 4.358854 5.035045 4.464904 4.810056 3.173566 2.622707 5.494810 5.208050 6.841478 7.062237 2.541143 3.113934 1.795215 0.000000 13.351859 12.535940 13.480504 3.064070 5.766729 12.857948 4.243687 7.543668 8.434222 6.135315 5.493636 9.852245 10.832273 2.936846 4.539701 2.176575 3.452232 1.094472 3.974706 2.200765 3.468610 14.862104 15.893168 8.149354 7.584538 8.080368 8.603724 5.629322 6.368639 6.277173 5.516227 10.320705 9.890336 10.602014 11.043821 0.000000 12.649839 12.693429 13.667706 5.767112 3.063198 13.406821 4.244119 7.617703 8.584935 6.238003 5.493981 9.966256 11.006154 4.539723 2.936200 3.452198 2.176344 3.974690 1.094461 3.468771 2.201108 15.153554 15.773735 7.612957 8.185817 8.802785 8.263609 6.519188 5.774802 5.460390 6.245851 9.954673 10.407811 11.219619 10.832994 5.069073 0.000000 15.042605 14.447362 15.331118 5.358534 6.359387 14.931165 5.724980 9.363001 10.242799 7.854592 7.167167 11.726957 12.677290 4.791178 5.370652 3.410637 3.893779 2.180230 3.454050 1.095249 2.175462 16.767651 17.708410 9.813103 9.593506 9.999653 10.200177 7.522139 7.797875 7.719776 7.435655 12.083623 11.917407 12.525859 12.724187 2.535593 4.366072 0.000000 14.741710 14.515202 15.412823 6.360081 5.358060 15.166984 5.725338 9.392736 10.304545 7.894571 7.167517 11.774588 12.751113 5.371069 4.790911 3.893988 3.410611 3.454131 2.180243 2.175596 1.095248 16.895840 17.656277 9.599288 9.833726 10.295477 10.061398 7.867795 7.567524 7.408437 7.714297 11.932060 12.132446 12.788008 12.635217 4.365901 2.536025 2.491877 0.000000 4.943626 3.607855 2.047220 12.523792 13.011957 4.134398 12.276480 8.626431 7.224405 9.773563 11.139069 6.146580 4.719670 12.847366 13.089087 14.048128 14.181354 15.066900 15.318676 16.150986 16.267316 1.102463 2.194805 8.889711 8.758941 7.149926 7.313668 9.727794 9.859018 11.367607 11.251752 6.512324 6.333623 4.565323 4.788321 15.104896 15.543735 16.994503 17.188389 0.000000 4.299154 2.862316 2.130604 12.126421 12.739062 2.758768 11.911195 8.119158 6.899555 9.430766 10.653866 5.590968 4.439491 12.510298 12.812699 13.813516 13.978709 14.882656 15.193088 16.038669 16.181460 1.106395 2.198507 8.313651 8.071094 6.922408 7.211038 9.458505 9.676573 10.827905 10.631690 5.878061 5.521527 4.432519 4.840044 14.898970 15.440073 16.912683 17.150026 1.802427 0.000000 4.807734 4.506808 3.450502 14.179643 14.151664 4.825180 13.670337 9.866966 8.618717 11.174470 12.418108 7.307935 6.098957 14.416357 14.402910 15.641162 15.633869 16.771670 16.757909 17.834744 17.828519 2.164678 1.106156 9.870836 9.994271 8.816205 8.683100 11.336722 11.237858 12.446682 12.536388 7.317163 7.476586 6.334635 6.109163 16.895742 16.871208 18.747670 18.737248 2.531356 2.551618 0.000000 3.906608 3.930279 2.733221 13.331290 12.924366 4.818980 12.632754 8.942749 7.635612 10.152774 11.451204 6.466022 5.190500 13.443670 13.243043 14.576312 14.466021 15.723122 15.514732 16.702675 16.606616 2.180949 1.102970 8.904924 9.251506 7.907793 7.504844 10.366320 10.068777 11.446016 11.709790 6.412958 6.884063 5.548437 4.916498 15.928825 15.564578 17.628543 17.468324 2.544797 3.112531 1.791892 0.000000 3.098737 3.298847 2.821697 12.997048 12.692053 3.739554 12.319303 8.496240 7.369109 9.864047 11.021671 5.981808 4.975130 13.161634 13.011670 14.390035 14.308200 15.585313 15.431400 16.632990 16.562327 2.188635 1.103075 8.373447 8.644053 7.739596 7.444701 10.152786 9.930953 10.953301 11.156596 5.812113 6.185055 5.472125 5.004315 15.771264 15.502113 17.587904 17.470294 3.114336 2.542158 1.791030 1.789260 0.000000 0.7000441 0.0464877 0.0453885 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= 260 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 88115 LenC2= 12168 LenP2D= 36862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1777.13941218918 -1776.67877554776 0.460636641425 -1777.54533215516 -0.866556607397 -1777.71066301083 -0.165330855676 -1777.82687077552 -0.116207764685 -1777.84401526223 -0.017144486709 -1777.84739388469 -0.003378622463 -1777.84789600192 -0.000502117233 -1777.84792981114 -0.000033809222 -1777.84814545726 -0.000215646111 -1777.84813685873 0.000008598523 -1777.84814855573 -0.000011696993 -1777.84814850774 0.000000047984 -1777.84814862843 -0.000000120692 -1777.84814863477 -0.000000006331 -1777.84814863536 -0.000000000594 -1777.84814863540 -0.000000000040 -1777.84814863541 -0.000000000010 -1777.84814864 18 1.772212021906e+03 -8.290398862013e+03 2.686634879554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. 1.24479361e+00 -9.80253749e-01 8.12885278e-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 17 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006138241 0.068423671 0.043478332 0.062771463 -0.053643066 0.067509743 -0.003007238 -0.023962905 0.012306030 -0.022439493 -0.034165668 -0.068135979 -0.027160605 0.048293292 0.056826784 -0.029589412 0.016963810 -0.119938647 0.000006233 0.001948746 -0.001184360 0.000765901 -0.001842463 0.001175895 -0.002033921 0.001728077 -0.001240150 0.000846007 -0.000229953 -0.000074983 0.009194854 0.002260754 -0.001118005 0.007914606 0.004311444 -0.003780774 0.004602258 -0.006526795 0.001145366 0.017961344 0.038225612 0.069295732 0.022974973 -0.047887355 -0.061166354 -0.015529171 0.011004979 0.006600838 -0.014810582 -0.002274303 -0.013399059 0.010700954 -0.009226551 -0.006771434 0.009943596 0.002970472 0.011709726 0.005152396 -0.010641969 -0.013005040 0.004089198 0.007848474 0.015090095 -0.013541945 -0.021149129 0.006627693 -0.008769717 0.009065602 0.002754556 -0.000001132 0.000284913 0.001443428 0.000035362 -0.001134880 -0.000850725 0.000282057 -0.000672020 -0.001711221 0.000102727 0.001307241 0.001426473 0.000012888 0.001349007 -0.001930684 0.000057042 0.002375322 -0.000230153 0.002330524 -0.005775190 -0.000686627 0.001824139 -0.001678622 0.005571163 -0.000525891 -0.003312082 0.000198336 -0.001258513 -0.001636701 0.003018783 -0.005141031 0.004218349 -0.003139470 -0.006729974 0.004045103 -0.003780039 -0.000595356 -0.001268566 -0.002385020 -0.000781582 0.001682628 0.002058167 0.002727382 -0.001155493 0.000116339 0.002689385 -0.000453441 0.001163493 -0.005846484 0.004294046 -0.004503430 -0.000546140 0.000407020 0.001204587 -0.005128784 -0.003393313 -0.000837455 0.000981747 -0.002464570 0.002081790 0.001608177 0.001486472 -0.002933739 0.119938647 0.021929970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1777.89723264429 -1777.89729087510 -0.000058230812 -1777.89729063868 0.000000236424 -1777.89729102756 -0.000000388881 -1777.89729114051 -0.000000112956 -1777.89729117591 -0.000000035397 -1777.89729117656 -0.000000000654 -1777.89729117668 -0.000000000120 -1777.89729117673 -0.000000000045 -1777.89729118 9 1.770737686782e+03 -8.187426316440e+03 2.636158258957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685127 -76.494243 -18.807726 -18.773960 -18.773721 -18.764727 -14.060648 -10.031137 -10.030922 -9.966778 -9.946263 -9.945358 -9.945265 -9.945058 -9.941137 -9.941116 -9.940030 -9.939742 -9.919272 -9.909954 -9.905767 -9.905631 -9.896091 -9.163413 -6.987670 -6.976649 -6.976253 -6.466222 -4.683368 -4.682893 -4.680228 -0.990360 -0.972546 -0.961915 -0.896515 -0.890615 -0.813663 -0.759196 -0.747496 -0.730793 -0.712923 -0.712743 -0.697906 -0.672595 -0.631012 -0.622601 -0.594586 -0.576062 -0.566004 -0.553323 -0.535490 -0.519741 -0.516416 -0.478360 -0.459796 -0.455204 -0.451529 -0.438407 -0.435281 -0.432028 -0.426936 -0.415983 -0.412171 -0.401735 -0.391669 -0.391390 -0.385286 -0.383184 -0.377329 -0.370007 -0.361694 -0.360151 -0.351195 -0.348326 -0.345312 -0.337265 -0.336665 -0.333946 -0.331833 -0.309605 -0.308062 -0.305349 -0.301573 -0.293872 -0.273279 -0.267807 -0.263025 -0.261431 -0.259538 -0.252886 -0.248904 -0.247895 -0.240826 -0.228168 -0.126129 -0.104898 -0.081452 -0.025503 -0.019929 0.010528 0.011683 0.040333 0.066735 0.076632 0.081317 0.081699 0.089150 0.094781 0.096999 0.100868 0.105665 0.106409 0.115124 0.117031 0.118838 0.125841 0.132523 0.134115 0.140378 0.148330 0.151175 0.157084 0.159074 0.163203 0.167809 0.178949 0.181338 0.184280 0.185037 0.186573 0.191068 0.194489 0.201594 0.210757 0.212917 0.217842 0.220825 0.235289 0.241614 0.246040 0.251239 0.262540 0.265122 0.267145 0.268837 0.274681 0.280035 0.282868 0.288325 0.289491 0.293537 0.295318 0.305690 0.310711 0.316022 0.321245 0.328615 0.333076 0.334706 0.340116 0.347005 0.348132 0.357345 0.358991 0.375956 0.377069 0.385321 0.397836 0.409784 0.416781 0.425479 0.428359 0.429528 0.431607 0.435628 0.446026 0.447017 0.457705 0.473637 0.487600 0.489772 0.500703 0.503264 0.521426 0.524481 0.529980 0.541239 0.551096 0.566053 0.593107 0.597558 0.612193 0.624050 0.635993 0.648955 0.660784 0.665003 0.675429 0.703134 0.714128 0.726450 0.731557 0.737020 0.746513 0.765579 0.770879 0.782366 0.789003 0.795764 0.818687 0.825996 0.843661 0.857119 0.871653 0.880943 0.888416 0.899202 0.900804 0.906203 0.924231 0.941886 0.957413 0.974367 0.980798 0.983679 0.986545 0.993127 1.004768 1.020358 1.029298 1.047106 1.060203 1.070992 1.082080 1.085762 1.088526 1.117538 1.128331 1.145510 1.152051 1.155193 1.159983 1.176468 1.185233 1.193938 1.230100 1.236732 1.273327 1.309300 1.341239 1.434616 1.440672 1.471681 1.537583 1.613814 1.665746 1.717155 4.632949 4.687611 4.772437 5.893550 5.919170 5.928659 6.243454 8.608475 22.249484 22.461320 22.463132 22.481996 22.540162 22.542575 22.555022 22.561596 22.581075 22.606237 22.621121 22.655352 22.662705 22.666091 22.668415 22.764940 31.488434 41.437671 41.480952 41.526305 41.547748 166.611493 217.470529 137.017185 106.132412 29.117961 29.117054 29.117050 29.118956 22.044277 15.955500 15.955859 15.960532 15.958147 15.951244 15.954902 15.951004 15.953823 15.955766 15.956207 15.956267 15.957923 15.958059 15.957953 15.957523 15.956861 21.398686 20.481579 20.496724 20.497420 15.605184 14.671477 14.670537 14.673050 2.386551 2.663330 2.564504 2.819045 2.187172 1.546000 1.470850 1.606749 2.463212 1.668811 1.860872 1.598561 1.598418 1.605733 1.957144 1.671329 1.583325 1.576784 1.477612 1.191694 1.251999 1.970503 1.487361 1.363450 1.173526 1.235277 1.607206 1.271873 1.383825 1.102134 1.248210 1.605220 1.361213 1.852973 1.487287 1.567841 1.608612 1.922479 1.340122 1.634553 1.673755 1.453583 1.453751 1.211428 1.498184 1.244547 1.392546 1.363832 1.546375 1.167431 1.251885 1.823573 1.038674 2.171148 2.271077 2.300031 1.625122 1.250753 2.222932 2.411702 2.297071 1.818555 2.450403 1.926058 3.108275 1.544146 1.739006 2.707160 2.160294 2.177075 1.972957 1.127623 1.394739 1.540656 1.383948 1.443599 1.893118 1.201401 1.059160 1.236238 1.645007 1.197282 1.310218 1.319802 1.262893 1.245500 1.470792 1.146257 1.382095 1.539361 1.300186 1.073029 1.251392 1.253241 1.350389 1.338624 1.584338 1.289363 1.587705 1.500186 1.364633 1.356762 1.447179 1.651448 1.619343 1.557372 1.666836 1.402010 1.944460 1.306733 1.605572 1.540713 1.542620 1.440544 1.487692 1.452204 1.314416 1.259971 1.485814 1.375065 1.402346 1.396412 1.541775 1.818840 2.101542 1.797867 1.905993 2.049045 2.030768 1.446620 1.927710 1.628261 1.823581 1.798085 1.842240 2.046248 2.113309 1.878875 2.100261 2.367794 2.351728 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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 0.74386 1.22400 0.97431 1.01278 1.07989 0.93782 1.80062 1.79014 1.79585 0.22838 0.22943 0.22896 0.88522 0.74687 0.82136 1.00627 0.80893 0.91822 0.74236 1.22713 0.95622 1.02515 1.04038 0.45426 1.83155 1.82631 1.82987 0.16483 0.16689 0.16531 0.58464 0.50430 0.55463 0.34494 0.37240 0.19408 1.13247 0.85934 0.94234 0.95378 1.02318 1.13295 1.22937 0.30337 0.42796 0.49406 1.13254 0.85913 0.97864 0.85645 1.25835 1.07918 1.02972 0.40032 0.34422 0.26167 1.13254 0.85913 0.97889 0.85590 1.25566 1.01938 1.09201 0.39858 0.29182 0.31564 1.13276 0.85901 0.97042 1.01080 1.19411 1.15798 0.94570 0.49699 0.47029 0.33787 1.15925 0.83094 0.82718 0.71329 0.99249 1.05663 1.02358 0.17012 0.26794 0.17823 1.17429 0.81424 0.72250 0.62832 0.85439 0.89218 0.91071 0.04535 0.14980 0.18015 1.17431 0.81422 0.72363 0.62697 0.84807 0.89297 0.91146 0.04326 0.15324 0.18484 1.17429 0.81421 0.72549 0.61926 0.85322 0.89302 0.91466 0.04264 0.15247 0.18850 1.17430 0.81423 0.73302 0.64890 0.75476 0.93157 0.95569 0.02319 0.15376 0.18116 1.17428 0.81425 0.72177 0.62690 0.84350 0.89370 0.92487 0.04164 0.12204 0.15411 1.17427 0.81416 0.71474 0.78957 0.81481 0.92098 0.94641 0.09507 0.20487 0.28841 1.17454 0.81388 0.79198 0.23676 0.88414 0.78108 0.82252 0.15462 0.15321 0.10349 1.17454 0.81388 0.79234 0.23414 0.88457 0.79963 0.80272 0.15883 0.12329 0.13378 1.17431 0.81377 0.75040 0.49920 0.89730 0.85583 0.86906 -0.00710 0.02751 -0.06190 1.17431 0.81377 0.75045 0.49856 0.89665 0.84144 0.88412 -0.00577 0.03904 -0.07052 1.17439 0.81402 0.75537 0.55905 0.89028 0.83473 0.88360 0.06409 0.18826 0.19036 1.17439 0.81402 0.75540 0.55948 0.89027 0.83599 0.88219 0.06411 0.19305 0.18488 1.17444 0.81415 0.75931 0.52487 0.91320 0.82837 0.85289 0.12561 0.16494 0.05374 1.17444 0.81415 0.75933 0.52489 0.91282 0.81673 0.86490 0.12359 0.10785 0.11269 1.17447 0.81424 0.75211 0.60249 0.65765 0.94814 0.95661 0.03350 0.16133 0.14924 1.17423 0.81443 0.72847 0.67076 0.89775 0.91082 0.91181 0.16424 0.18335 0.18637 0.51296 0.28163 0.51294 0.28309 0.51315 0.28391 0.51311 0.28274 0.51274 0.26015 0.51287 0.26667 0.50925 0.24927 0.50999 0.24986 0.50978 0.25869 0.51048 0.25626 0.50333 0.20320 0.50329 0.19845 0.51087 0.21922 0.51083 0.21910 0.51420 0.24665 0.51418 0.24660 0.51420 0.25553 0.51113 0.24979 0.50633 0.27890 0.50796 0.25809 0.50749 0.24804 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 Cl P O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.232887 1.014761 -0.498838 -0.200229 -0.199550 -0.575931 -0.219651 -0.371931 -0.372951 -0.377765 -0.370590 -0.317053 -0.763277 0.083791 0.082275 0.181630 0.177953 -0.354162 -0.353780 -0.211517 -0.211393 -0.249781 -0.642213 0.205417 0.203969 0.202938 0.204154 0.227117 0.220462 0.241479 0.240158 0.231534 0.233251 0.293474 0.298261 0.269917 0.270061 0.239150 0.239217 0.230265 0.239076 0.214775 0.233943 0.244470 0.00000 1.36655022e+00 -1.41960539e+00 7.13287258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4734 -3.6083 1.8130 5.3265 -116.5014 -154.3802 -163.4863 13.6033 -3.0632 -5.8634 28.2879 -9.5909 -18.6970 13.6033 -3.0632 -5.8634 502.0375 -0.7859 -17.1969 84.6248 -205.3909 103.6454 136.6399 8.5824 -30.1239 2.4735 -22260.2760 -1125.6716 -1078.1013 368.8444 192.6749 -544.7933 -137.3819 396.5640 -150.1571 -4676.5226 -5014.5851 -380.8032 -24.3093 103.9998 -162.5170 0 -1777.8972912 8.834E-9 9.533E-6 21.031375,-7.1305874,-13.9007876,10.1136843,-2.2773878,-4.3592713 C01 [X(C16H21Cl1N1O4P1)] 1.3665502 -1.4196054 0.7132873 @ -0.000004019 0.000017942 0.000023373 -0.000017048 -0.000044520 -0.000034980 -0.000006120 0.000035779 -0.000009818 -0.000009220 -0.000008211 -0.000024167 -0.000006977 0.000011375 0.000019561 0.000003708 0.000005586 0.000027108 0.000000856 -0.000001318 0.000000726 0.000002107 0.000003359 0.000000462 -0.000003231 0.000001213 0.000000337 -0.000000217 -0.000003906 0.000001175 -0.000000064 0.000005087 -0.000000710 -0.000000701 -0.000002930 0.000004822 0.000005943 0.000001227 -0.000002519 0.000010489 0.000016360 0.000029213 0.000013095 -0.000023956 -0.000018824 -0.000003674 -0.000004291 -0.000011714 -0.000004009 0.000003113 0.000006926 0.000005402 0.000001829 -0.000003478 0.000005937 -0.000006655 -0.000001315 -0.000004500 -0.000002918 -0.000008265 -0.000004177 -0.000002266 -0.000000401 0.000021446 -0.000008744 -0.000003263 -0.000006677 0.000005131 -0.000001423 -0.000000407 -0.000000120 0.000004296 -0.000000144 0.000004107 0.000002303 0.000000331 0.000002467 -0.000001631 0.000001202 -0.000003068 0.000000081 -0.000000455 0.000001169 -0.000001149 0.000000256 -0.000002237 -0.000000699 0.000000090 0.000001548 0.000005793 -0.000000608 0.000003417 0.000001918 -0.000000476 0.000002707 0.000003729 -0.000000358 0.000004565 0.000001846 -0.000001833 0.000000871 -0.000002362 0.000003060 -0.000002700 0.000000399 -0.000002649 0.000002511 -0.000005390 -0.000000137 -0.000007262 0.000000339 -0.000000278 -0.000001090 -0.000004931 0.000000995 -0.000007401 -0.000004095 -0.000004077 -0.000000931 -0.000002342 0.000000183 0.000007082 0.000000687 0.000003532 0.000000020 0.000005169 0.000003869 -0.000003453 0.000000396 -0.000000444 -0.000000484 0.000002817 336.60226099999977 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,7,4,5,6,3,2;1/E:(5,6)(9,10)(13,14)(15,16)(18,19);/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1;/rA:44Cl0POO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256577 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H21ClNO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.60226099999977 0 1 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,7,4,5,6,3,2;1/E:(5,6)(9,10)(13,14)(15,16)(18,19);/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1;/rA:44Cl0POO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1465.inp" -scrdir="/scratch/" chk=000256577-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256577 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 35 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000536 0.000068 0.093593 0.025514 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.624921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.6331028550 288 660 288 94 94 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 44 44 44 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 0 336.60226099999977 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,7,4,5,6,3,2;1/E:(5,6)(9,10)(13,14)(15,16)(18,19);/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1;/rA:44Cl0POO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309943 0.000000 3.212944 1.723716 0.000000 10.594340 9.737791 10.835222 0.000000 9.760863 9.924914 11.049943 4.709248 0.000000 3.258700 1.590330 2.811093 9.931244 10.583840 0.000000 9.597396 9.238289 10.402240 2.379386 2.380318 9.667825 0.000000 5.879295 5.401540 6.692751 4.754643 4.862872 5.844604 3.870567 0.000000 4.991960 4.234491 5.323405 5.760130 5.962562 4.931003 5.079724 1.545277 0.000000 7.254071 6.758817 7.891832 3.576728 3.737477 7.283631 2.510445 1.544187 2.570059 0.000000 8.286572 7.955445 9.226055 2.972922 2.974102 8.316151 1.470332 2.555165 3.940332 1.545928 0.000000 3.661275 2.836569 4.183453 7.045527 7.192462 3.472154 6.407390 2.566568 1.546711 3.947291 5.121627 0.000000 3.243494 1.867472 2.780396 8.150488 8.363193 2.988968 7.626218 3.929555 2.546632 5.116674 6.449309 1.540829 0.000000 10.592270 9.974316 11.072925 1.256576 3.565383 10.315753 1.425391 4.740732 5.823948 3.361485 2.556800 7.190667 8.328535 0.000000 10.182556 10.066849 11.179352 3.565827 1.256210 10.636880 1.426592 4.795887 5.925768 3.448616 2.557789 7.263696 8.434145 2.364500 0.000000 11.770825 11.250021 12.277395 2.494976 3.590621 11.690769 2.329983 6.017011 7.036063 4.544173 3.757399 8.465521 9.545169 1.499625 2.365882 0.000000 11.552261 11.299399 12.335198 3.591228 2.494476 11.861982 2.330465 6.043206 7.086949 4.583240 3.757795 8.502886 9.600708 2.366168 1.499404 1.416592 0.000000 13.048624 12.406837 13.369601 3.204308 4.881247 12.821196 3.707222 7.277842 8.216943 5.804842 5.094186 9.665447 10.678676 2.631852 3.706079 1.402494 2.459017 0.000000 12.645242 12.497778 13.477436 4.881929 3.203793 13.137046 3.707793 7.321826 8.305439 5.866987 5.094698 9.731927 10.779506 3.706442 2.631583 2.459187 1.402500 2.880282 0.000000 14.034779 13.516087 14.438749 4.592948 5.269426 14.018831 4.687133 8.373153 9.292437 6.863088 6.144524 10.769014 11.756633 3.865237 4.276689 2.413396 2.798667 1.419699 2.469752 0.000000 13.851935 13.557402 14.488166 5.270115 4.592478 14.162177 4.687430 8.392116 9.331218 6.889167 6.144809 10.798572 11.801985 4.277112 3.864999 2.798875 2.413390 2.469779 1.419772 1.417949 0.000000 3.988499 2.788610 1.498191 12.176200 12.504564 3.269367 11.824342 8.067703 6.749029 9.317171 10.614250 5.521892 4.207374 12.472273 12.634724 13.709337 13.798314 14.789464 14.956842 15.885344 15.962452 0.000000 3.804609 3.534617 2.502022 13.192908 13.058226 4.095446 12.616299 8.829798 7.574871 10.123399 11.374722 6.283638 5.071393 13.388802 13.322712 14.595295 14.559152 15.740243 15.672109 16.785174 16.753903 1.529804 0.000000 5.535325 5.498885 6.882652 5.439054 4.661575 5.979771 4.154950 1.109414 2.179770 2.181485 2.788044 2.787210 4.218867 5.249999 4.860299 6.435494 6.249434 7.772676 7.457543 8.777529 8.641985 8.233358 8.820025 0.000000 6.170927 5.489626 6.891317 4.608673 5.481973 5.625499 4.152155 1.109550 2.178942 2.181552 2.776782 2.795834 4.220535 4.835613 5.273570 6.241527 6.450527 7.443204 7.797040 8.640320 8.792694 8.170414 9.008179 1.778805 0.000000 5.692164 4.518183 5.414336 5.460556 6.413669 5.121361 5.211174 2.179135 1.109466 2.801175 4.230136 2.186627 2.775152 5.697838 6.176815 6.925126 7.167097 7.983977 8.407057 9.116700 9.302187 6.810468 7.815684 3.094147 2.526913 0.000000 5.005949 4.537775 5.408387 6.171397 5.722049 5.518254 5.207239 2.180164 1.109262 2.794728 4.234461 2.184015 2.777486 6.046381 5.820717 7.091790 6.977940 8.282664 8.083767 9.236791 9.149774 6.891854 7.604964 2.536218 3.094271 1.779514 0.000000 7.759863 6.949944 7.962192 3.065969 4.408529 7.426026 2.755040 2.184071 2.805762 1.107072 2.175254 4.248153 5.242503 3.127617 3.850183 4.357738 4.691704 5.458269 5.994873 6.610004 6.835157 9.371364 10.313578 3.098530 2.539624 2.580197 3.123255 0.000000 7.268730 6.965785 7.966604 4.209896 3.318829 7.704202 2.748409 2.183932 2.817054 1.107349 2.175974 4.249320 5.252469 3.731176 3.249131 4.626199 4.403126 5.896717 5.538679 6.784946 6.634880 9.437650 10.159400 2.530171 3.098523 3.152827 2.585620 1.785110 0.000000 8.071945 8.046926 9.388441 3.962178 2.607564 8.437502 2.083418 2.805724 4.249146 2.189247 1.104999 5.259435 6.652218 3.388423 2.648429 4.371122 4.053371 5.754346 5.260070 6.658568 6.454239 10.765215 11.392366 2.581738 3.125627 4.782727 4.445409 3.095172 2.526146 0.000000 8.520978 8.033048 9.383614 2.701585 3.908883 8.183191 2.090613 2.806061 4.240177 2.186807 1.105245 5.258421 6.643207 2.700989 3.362066 4.080721 4.364967 5.297335 5.739453 6.475626 6.658579 10.705947 11.530731 3.146469 2.569965 4.420904 4.778391 2.519725 3.094102 1.799100 0.000000 3.086970 3.028478 4.483067 7.525850 7.052669 3.713688 6.581810 2.801853 2.181607 4.236375 5.243755 1.107148 2.178674 7.535245 7.302132 8.764427 8.645471 10.039461 9.827500 11.080721 10.986895 5.765280 6.273199 2.564300 3.135343 3.099182 2.530672 4.781548 4.430844 5.146029 5.454009 0.000000 4.103969 2.998787 4.495192 6.954234 7.623470 3.087144 6.583625 2.796877 2.184182 4.240409 5.236756 1.107333 2.181145 7.258260 7.588504 8.630964 8.799545 9.796127 10.096451 10.982970 11.116167 5.671273 6.529289 3.110222 2.568047 2.543409 3.099172 4.447937 4.786195 5.434860 5.137989 1.780495 0.000000 4.224114 2.412261 2.913222 7.982500 8.730527 3.262258 7.756057 4.255360 2.817185 5.278053 6.669420 2.203053 1.105851 8.283239 8.654260 9.507200 9.703348 10.544172 10.901523 11.662457 11.823243 4.264285 5.385888 4.787126 4.442065 2.588589 3.145731 5.168768 5.482204 7.041514 6.796677 3.110092 2.553670 0.000000 3.200684 2.415812 2.867269 8.519582 8.263081 3.832545 7.785332 4.280612 2.844221 5.305657 6.700918 2.208578 1.102939 8.561427 8.434682 9.664817 9.597994 10.809117 10.687475 11.793449 11.738894 4.358854 5.035045 4.464904 4.810056 3.173566 2.622706 5.494810 5.208050 6.841478 7.062237 2.541143 3.113934 1.795215 0.000000 13.351860 12.535940 13.480504 3.064069 5.766729 12.857948 4.243687 7.543668 8.434222 6.135315 5.493636 9.852245 10.832274 2.936846 4.539701 2.176575 3.452232 1.094472 3.974705 2.200766 3.468609 14.862105 15.893167 8.149354 7.584539 8.080368 8.603725 5.629322 6.368639 6.277173 5.516227 10.320705 9.890336 10.602014 11.043821 0.000000 12.649840 12.693430 13.667706 5.767112 3.063198 13.406821 4.244118 7.617703 8.584935 6.238003 5.493981 9.966256 11.006154 4.539723 2.936200 3.452197 2.176344 3.974689 1.094461 3.468770 2.201108 15.153554 15.773735 7.612957 8.185818 8.802785 8.263610 6.519188 5.774803 5.460390 6.245851 9.954673 10.407811 11.219620 10.832994 5.069072 0.000000 15.042605 14.447362 15.331117 5.358533 6.359386 14.931164 5.724979 9.363001 10.242798 7.854592 7.167167 11.726956 12.677289 4.791177 5.370652 3.410636 3.893779 2.180230 3.454050 1.095249 2.175462 16.767650 17.708409 9.813103 9.593506 9.999653 10.200176 7.522138 7.797874 7.719775 7.435654 12.083622 11.917407 12.525859 12.724186 2.535593 4.366071 0.000000 14.741710 14.515203 15.412823 6.360080 5.358060 15.166984 5.725338 9.392736 10.304544 7.894571 7.167517 11.774587 12.751113 5.371070 4.790911 3.893988 3.410611 3.454131 2.180243 2.175595 1.095248 16.895840 17.656276 9.599288 9.833726 10.295476 10.061398 7.867795 7.567524 7.408437 7.714296 11.932059 12.132446 12.788008 12.635216 4.365900 2.536024 2.491877 0.000000 4.943626 3.607855 2.047220 12.523792 13.011957 4.134398 12.276480 8.626431 7.224406 9.773563 11.139070 6.146580 4.719670 12.847366 13.089087 14.048128 14.181355 15.066901 15.318676 16.150987 16.267316 1.102463 2.194805 8.889711 8.758940 7.149926 7.313668 9.727794 9.859019 11.367607 11.251752 6.512324 6.333623 4.565323 4.788322 15.104897 15.543735 16.994503 17.188389 0.000000 4.299154 2.862316 2.130604 12.126422 12.739061 2.758768 11.911195 8.119158 6.899556 9.430766 10.653867 5.590968 4.439492 12.510298 12.812699 13.813516 13.978709 14.882657 15.193088 16.038670 16.181461 1.106395 2.198506 8.313652 8.071094 6.922409 7.211039 9.458506 9.676574 10.827905 10.631690 5.878062 5.521527 4.432519 4.840045 14.898970 15.440073 16.912683 17.150026 1.802426 0.000000 4.807735 4.506808 3.450502 14.179643 14.151664 4.825180 13.670338 9.866966 8.618718 11.174470 12.418108 7.307935 6.098958 14.416357 14.402910 15.641162 15.633870 16.771670 16.757909 17.834745 17.828519 2.164678 1.106157 9.870836 9.994270 8.816206 8.683100 11.336722 11.237859 12.446682 12.536388 7.317164 7.476586 6.334635 6.109164 16.895743 16.871208 18.747670 18.737248 2.531356 2.551618 0.000000 3.906608 3.930279 2.733221 13.331290 12.924366 4.818980 12.632754 8.942749 7.635613 10.152774 11.451204 6.466022 5.190500 13.443670 13.243043 14.576312 14.466021 15.723123 15.514732 16.702676 16.606616 2.180949 1.102971 8.904924 9.251506 7.907793 7.504844 10.366321 10.068777 11.446017 11.709790 6.412959 6.884063 5.548437 4.916498 15.928826 15.564578 17.628542 17.468324 2.544798 3.112531 1.791892 0.000000 3.098737 3.298847 2.821696 12.997048 12.692053 3.739553 12.319304 8.496240 7.369110 9.864047 11.021671 5.981808 4.975130 13.161633 13.011670 14.390035 14.308200 15.585313 15.431400 16.632990 16.562327 2.188635 1.103075 8.373448 8.644052 7.739596 7.444700 10.152786 9.930953 10.953301 11.156596 5.812113 6.185055 5.472125 5.004315 15.771264 15.502114 17.587903 17.470293 3.114335 2.542158 1.791030 1.789261 0.000000 C16H21ClNO4P 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 0 336.60226099999977 AuxInfo=1/0/N:23,22,8,9,20,21,10,12,18,19,11,13,16,17,14,15,7,4,5,6,3,2;1/E:(5,6)(9,10)(13,14)(15,16)(18,19);/CRV:5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1;/rA:44Cl0POO1O1O1NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;;;s8;s8;s7s10;s9;s2s12;s4s7;s5s7;s14;s15s16;s16;s17;s18;s19s20;s3;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7000441 0.0464877 0.0453885 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= 17766 NPrTT= 88115 LenC2= 12168 LenP2D= 36862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1777.18399387254 -1776.39437673178 0.789617140766 -1777.27848161248 -0.884104880700 -1777.41013843659 -0.131656824111 -1777.84236647327 -0.432228036682 -1777.84681784358 -0.004451370311 -1777.89419448012 -0.047376636540 -1777.89682673475 -0.002632254630 -1777.89708119210 -0.000254457351 -1777.89710595498 -0.000024762874 -1777.89711161064 -0.000005655663 -1777.89709842423 0.000013186411 -1777.89708204716 0.000016377066 -1777.89710141206 -0.000019364896 -1777.89710126395 0.000000148113 -1777.89710149858 -0.000000234636 -1777.89710150177 -0.000000003188 -1777.89710150227 -0.000000000502 -1777.89710150242 -0.000000000142 -1777.89710150243 -0.000000000016 -1777.89710150 20 1.770738160147e+03 -8.187427215904e+03 2.636158851399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 570000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.44D+02 1.55D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.41D+02 4.07D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.02D+00 1.34D-01. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 6.96D-04 3.18D-03. 93 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.63D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.09D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.65D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.388 -3.587 227.357 27.048 6.842 155.975 432.266 -8.584 572.683 69.132 47.498 301.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4578.600S 2018-02-23T23:48:58.000+01:00 -100.68511 -76.49422 -18.80773 -18.77396 -18.77372 -18.76470 -14.06065 -10.03114 -10.03092 -9.96678 -9.94626 -9.94537 -9.94525 -9.94507 -9.94114 -9.94112 -9.94003 -9.93975 -9.91926 -9.90995 -9.90576 -9.90562 -9.89610 -9.16340 -6.98766 -6.97663 -6.97624 -6.46621 -4.68335 -4.68288 -4.68022 -0.99036 -0.97255 -0.96192 -0.89650 -0.89061 -0.81367 -0.75919 -0.74749 -0.73078 -0.71292 -0.71274 -0.69791 -0.67259 -0.63101 -0.62260 -0.59459 -0.57606 -0.56600 -0.55332 -0.53548 -0.51974 -0.51641 -0.47836 -0.45979 -0.45520 -0.45152 -0.43841 -0.43528 -0.43203 -0.42693 -0.41598 -0.41217 -0.40173 -0.39167 -0.39139 -0.38529 -0.38318 -0.37733 -0.37000 -0.36169 -0.36015 -0.35120 -0.34833 -0.34531 -0.33727 -0.33666 -0.33395 -0.33183 -0.30960 -0.30806 -0.30535 -0.30157 -0.29387 -0.27327 -0.26779 -0.26300 -0.26144 -0.25954 -0.25286 -0.24889 -0.24789 -0.24083 -0.22817 -0.12612 -0.10488 -0.08145 -0.02550 -0.01991 0.01053 0.01170 0.04040 0.06675 0.07664 0.08133 0.08170 0.08916 0.09478 0.09701 0.10089 0.10566 0.10641 0.11512 0.11703 0.11884 0.12584 0.13253 0.13412 0.14038 0.14833 0.15118 0.15708 0.15906 0.16319 0.16781 0.17895 0.18134 0.18427 0.18504 0.18658 0.19108 0.19449 0.20160 0.21074 0.21292 0.21784 0.22084 0.23529 0.24162 0.24604 0.25125 0.26253 0.26511 0.26714 0.26882 0.27468 0.28003 0.28282 0.28834 0.28950 0.29355 0.29533 0.30569 0.31068 0.31603 0.32125 0.32863 0.33308 0.33472 0.34013 0.34701 0.34814 0.35736 0.35897 0.37593 0.37710 0.38533 0.39783 0.40979 0.41675 0.42551 0.42837 0.42952 0.43159 0.43562 0.44605 0.44703 0.45768 0.47365 0.48765 0.48979 0.50073 0.50326 0.52147 0.52450 0.53003 0.54125 0.55110 0.56607 0.59311 0.59756 0.61221 0.62406 0.63599 0.64896 0.66078 0.66500 0.67542 0.70316 0.71413 0.72646 0.73157 0.73702 0.74653 0.76556 0.77091 0.78236 0.78906 0.79575 0.81869 0.82599 0.84367 0.85713 0.87166 0.88095 0.88841 0.89922 0.90082 0.90620 0.92425 0.94191 0.95742 0.97436 0.98080 0.98369 0.98656 0.99311 1.00477 1.02036 1.02930 1.04711 1.06020 1.07098 1.08208 1.08575 1.08851 1.11755 1.12834 1.14552 1.15206 1.15519 1.15998 1.17646 1.18524 1.19395 1.23012 1.23672 1.27333 1.30931 1.34127 1.43462 1.44068 1.47171 1.53757 1.61384 1.66574 1.71715 4.63299 4.68760 4.77248 5.89357 5.91922 5.92869 6.24347 8.60848 22.24948 22.46132 22.46313 22.48200 22.54017 22.54258 22.55502 22.56159 22.58108 22.60623 22.62113 22.65536 22.66270 22.66609 22.66842 22.76493 31.48843 41.43768 41.48097 41.52631 41.54775 166.61151 217.47055 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 Cl P O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.232990 1.015370 -0.498930 -0.200232 -0.199578 -0.576168 -0.219668 -0.371878 -0.372881 -0.377779 -0.370468 -0.317022 -0.763322 0.083819 0.082329 0.181589 0.177876 -0.354119 -0.353731 -0.211547 -0.211378 -0.249750 -0.642316 0.205394 0.203938 0.202912 0.204119 0.227113 0.220446 0.241442 0.240138 0.231515 0.233225 0.293453 0.298228 0.269893 0.270052 0.239157 0.239214 0.230260 0.239049 0.214790 0.233960 0.244475 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 Cl P O O O O N C C C C C C C C C C C C C C C C -0.232990 1.015370 -0.498930 -0.200232 -0.199578 -0.576168 -0.219668 0.037455 0.034150 0.069779 0.111112 0.147718 -0.171640 0.083819 0.082329 0.181589 0.177876 -0.084226 -0.083679 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