Gaussian 09 GINC-KIMIK2022 CBGUSER 000296006 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.2427609999997 0 1 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29159.inp" -scrdir="/scratch/" chk=000296006.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 000296006 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 31 16 16 14 14 12 12 12 12 12 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 30.9737634 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 29 4 6 7 8 5 5 15 27 9 12 10 13 11 14 16 30 17 31 18 32 19 33 20 34 21 35 25 26 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 27 45 28 46 29 29 47 48 1.6749 1.8399 1.8476 1.8452 1.2227 1.225 1.3726 1.4874 1.3971 1.3943 1.3936 1.3972 1.3965 1.3945 1.3978 1.0921 1.4023 1.0963 1.3995 1.094 1.4023 1.0983 1.3978 1.0916 1.4002 1.0942 1.4175 1.4401 1.4012 1.0886 1.3965 1.0898 1.3992 1.0891 1.3965 1.0893 1.401 1.0887 1.3985 1.0898 1.0903 1.0904 1.0904 1.3997 1.0873 1.3785 1.0902 1.3891 1.411 1.0906 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 1 2 2 3 1 1 9 1 1 10 1 1 11 6 6 16 7 7 17 8 8 18 6 6 19 7 7 20 8 8 21 4 4 25 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 15 15 27 15 15 28 5 5 25 26 26 29 27 27 28 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 8 7 8 8 15 3 27 27 9 12 12 10 13 13 11 14 14 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 25 26 26 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 19 42 42 20 43 43 21 44 44 27 45 45 28 46 46 25 29 29 29 47 47 28 48 48 106.6353 114.8544 115.1215 106.2034 106.8442 106.5669 122.141 123.5625 118.2376 118.1997 120.3325 118.1921 121.4752 118.983 119.8435 121.1637 117.2599 121.4226 121.2337 119.1176 121.9835 118.8954 119.2295 122.113 118.6574 119.261 121.8953 118.8425 119.0218 121.6918 119.282 119.3455 121.9153 118.7392 119.2111 122.1657 118.6209 127.9055 114.5542 117.5308 120.0437 120.0578 119.8983 120.0984 119.7368 120.1646 120.0168 119.9565 120.0234 120.0958 119.7481 120.1559 120.0048 120.092 119.9032 120.0941 119.82 120.0797 120.242 119.7745 119.9832 120.1556 120.0034 119.841 120.1773 119.9176 119.9034 119.3598 122.563 118.0733 121.2097 117.6762 121.1139 117.9557 118.984 123.0602 121.086 120.1823 118.7316 117.7533 121.2933 120.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 7 8 4 4 7 7 8 8 4 4 6 6 8 8 4 4 6 6 7 7 1 1 2 2 3 3 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 6 6 30 30 7 7 31 31 8 8 32 32 6 6 33 33 7 7 34 34 8 8 35 35 4 4 26 26 4 4 25 25 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 45 45 15 15 46 46 5 5 25 25 26 26 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 27 27 27 27 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 15 15 15 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 25 26 25 29 25 29 16 30 16 30 19 33 19 33 17 31 17 31 20 34 20 34 18 32 18 32 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 27 45 27 45 28 46 28 46 19 42 19 42 20 43 20 43 21 44 21 44 16 42 16 42 17 43 17 43 18 44 18 44 5 29 5 29 29 47 29 47 28 48 28 48 27 48 27 48 -172.9799 69.6738 -54.6778 158.2176 -21.9712 -78.8503 100.9608 34.6166 -145.5722 -6.9842 171.8898 -124.5753 54.2987 121.7669 -59.359 -64.747 111.9632 53.4381 -129.8517 166.6573 -16.6324 -4.0211 177.1372 177.5394 -2.5538 -2.606 177.3008 179.1222 -1.5692 -0.6827 178.626 -179.1607 1.6065 0.6482 -178.5846 179.4482 -0.6468 0.5896 -179.5054 -179.3715 0.5704 -0.5226 179.4194 177.6671 -1.9328 0.9503 -178.6496 -177.3912 2.0465 -0.8114 178.6262 0.2261 -179.9468 -179.1041 0.723 -0.2668 179.5488 179.8249 -0.3594 -0.5707 -179.9119 179.0415 -0.2996 -0.1581 -179.9976 179.0935 -0.746 0.1313 -179.9029 -179.8125 0.1533 0.2939 179.388 -179.1637 -0.0697 -178.9782 1.761 -0.1663 -179.4271 179.0314 -1.1734 0.062 179.8572 0.2501 -179.9445 -179.5773 0.2281 -0.1144 179.8753 -179.9293 0.0604 0.0702 -179.4587 179.411 -0.118 -0.2846 179.9104 179.5542 -0.2508 0.1825 -179.8072 -179.7833 0.227 0.0697 179.5987 -179.022 0.507 -179.8787 0.2185 -0.5848 179.5124 0.0022 179.9028 -179.7859 0.1147 179.9474 0.1446 -0.1508 -179.9536 0.0382 179.8417 -179.8638 -0.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 20122 LenP2D= 61385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.30D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00490 0.00558 0.00823 0.01148 0.01537 0.01597 0.01614 0.01678 0.01751 0.01947 0.01981 0.02041 0.02065 0.02084 0.02091 0.02092 0.02094 0.02097 0.02098 0.02100 0.02101 0.02103 0.02104 0.02105 0.02106 0.02110 0.02111 0.02114 0.02115 0.02117 0.02121 0.02127 0.02130 0.02138 0.02147 0.02156 0.02198 0.02215 0.02313 0.02659 0.02996 0.06156 0.08023 0.08292 0.09760 0.13963 0.15846 0.15980 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16013 0.16030 0.16032 0.16315 0.17045 0.18793 0.20660 0.21997 0.21999 0.22000 0.22001 0.22003 0.22013 0.22051 0.22687 0.22983 0.23178 0.23389 0.23520 0.23535 0.23637 0.24106 0.24922 0.25000 0.25029 0.25191 0.25569 0.26248 0.28762 0.33097 0.33903 0.34113 0.34371 0.34381 0.34581 0.34643 0.34744 0.34765 0.34774 0.34793 0.34806 0.34835 0.34838 0.34896 0.34921 0.34959 0.34970 0.35025 0.35422 0.38065 0.40529 0.40807 0.41627 0.41664 0.41773 0.42053 0.42089 0.42161 0.43300 0.44465 0.45218 0.45476 0.45595 0.45750 0.45774 0.45827 0.46033 0.46126 0.46195 0.46280 0.46401 0.46432 0.47856 0.50379 0.51836 0.75533 0.93574 RFO step: Lambda=-7.22140150D-08. 1 2 0.00066852 0.00000030 0.00000013 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.21509 3.51704 3.55775 3.55108 2.44266 2.44942 2.64748 2.80200 2.67360 2.66967 2.67324 2.67458 2.67869 2.67786 2.66941 2.07140 2.66911 2.07127 2.66775 2.07084 2.67000 2.06922 2.67004 2.07102 2.66896 2.07040 2.70075 2.71558 2.67353 2.06983 2.67208 2.06959 2.67337 2.06990 2.67314 2.07002 2.67310 2.07003 2.67149 2.06915 2.07071 2.07029 2.07021 2.66245 2.06341 2.65936 2.06894 2.66750 2.67233 2.07039 2.06326 1.79536 1.99562 2.06688 1.87479 1.85798 1.85943 2.14580 2.15073 2.06740 2.06506 2.10480 2.07041 2.10774 2.04300 2.13631 2.10271 2.06403 2.11929 2.09509 2.08584 2.10851 2.08877 2.08837 2.08666 2.10815 2.09213 2.09691 2.09415 2.08411 2.06335 2.13571 2.08720 2.10696 2.08895 2.09108 2.11137 2.08073 2.21068 2.03241 2.04006 2.09591 2.08999 2.09729 2.09659 2.09026 2.09633 2.09685 2.08926 2.09706 2.09831 2.08920 2.09568 2.09687 2.09001 2.09630 2.09798 2.08512 2.10001 2.09446 2.09318 2.09554 2.09461 2.09468 2.09389 2.09313 2.09498 2.09506 2.09537 2.12846 2.05934 2.12346 2.05163 2.10809 2.05742 2.07647 2.14929 2.11766 2.08125 2.08426 2.04048 2.10029 2.14240 -3.05606 1.20037 -1.01402 3.06064 -0.10407 -1.11104 2.00744 0.87534 -2.28938 0.21132 -2.98193 -1.76888 1.32105 2.52891 -0.66434 -1.34540 1.69128 0.66310 -2.58340 2.65995 -0.58656 -0.08390 3.06655 -3.11843 0.02574 0.02462 -3.11439 3.11848 -0.03584 0.00050 3.12937 -3.11856 0.03085 -0.00012 -3.13390 3.09656 -0.04158 0.00558 -3.13257 -3.09012 0.06460 -0.00191 -3.13038 3.05569 -0.08468 0.01751 -3.12286 -3.05101 0.09210 -0.01618 3.12694 -0.00218 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0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00007 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00013 0.00004 0.00000 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00012 -0.00008 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00006 -0.00007 0.00003 0.00006 -0.00010 0.00000 0.00004 -0.00004 0.00000 0.00008 -0.00008 0.00003 0.00006 -0.00009 -0.00001 0.00006 -0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00012 -0.00004 -0.00008 -0.00002 0.00000 0.00002 0.00006 0.00010 -0.00016 0.00000 0.00002 -0.00001 0.00009 -0.00008 -0.00001 -0.00031 -0.00036 -0.00038 0.00042 0.00034 0.00047 0.00039 0.00058 0.00050 0.00006 0.00006 0.00004 0.00004 -0.00002 -0.00002 0.00018 0.00003 0.00008 -0.00006 0.00017 0.00002 0.00100 0.00071 0.00005 0.00006 0.00003 0.00004 -0.00003 0.00013 0.00005 0.00021 -0.00009 0.00002 -0.00017 -0.00005 -0.00004 -0.00015 -0.00004 -0.00015 0.00004 0.00003 0.00004 0.00004 -0.00008 -0.00003 0.00007 0.00011 0.00003 0.00010 -0.00012 -0.00006 0.00013 0.00006 -0.00004 -0.00011 0.00001 -0.00005 0.00012 0.00006 0.00004 -0.00006 0.00000 -0.00011 0.00011 0.00015 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00006 0.00000 0.00000 -0.00011 -0.00005 0.00019 0.00025 0.00004 0.00013 -0.00023 -0.00014 -0.00019 -0.00008 -0.00011 -0.00001 0.00002 -0.00005 0.00007 0.00001 -0.00009 -0.00005 0.00001 0.00005 0.00006 -0.00004 0.00002 -0.00009 -0.00001 0.00006 0.00000 0.00006 0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00003 -0.00008 -0.00009 0.00011 0.00008 0.00002 -0.00002 -0.00011 -0.00002 -0.00009 -0.00001 0.00006 -0.00003 0.00009 0.00000 0.00007 -0.00004 -0.00011 0.00014 0.00010 0.00005 0.00004 -0.00046 -0.00005 0.00003 -0.00007 0.00004 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00005 0.00000 0.00012 -0.00011 -0.00001 0.00002 0.00003 0.00002 -0.00012 0.00016 -0.00003 -0.00002 -0.00007 -0.00005 0.00005 0.00000 0.00010 -0.00011 0.00000 0.00027 -0.00026 -0.00002 -0.00014 0.00010 0.00004 0.00000 0.00006 -0.00006 0.00001 0.00010 -0.00011 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00005 0.00002 0.00006 -0.00008 -0.00001 0.00005 -0.00003 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00011 -0.00003 -0.00009 -0.00001 0.00006 -0.00005 0.00010 0.00010 -0.00020 -0.00002 -0.00004 0.00006 0.00012 -0.00021 0.00008 -0.00025 -0.00047 -0.00034 0.00002 0.00001 0.00012 0.00012 0.00016 0.00015 -0.00011 -0.00020 -0.00025 -0.00035 -0.00028 -0.00038 0.00064 0.00059 0.00059 0.00053 0.00074 0.00069 0.00127 0.00087 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00005 -0.00006 0.00000 -0.00006 -0.00001 0.00001 0.00003 0.00011 0.00014 0.00001 0.00002 -0.00008 -0.00007 -0.00001 0.00003 0.00004 0.00008 0.00001 0.00006 -0.00005 0.00000 0.00007 0.00004 0.00002 -0.00001 -0.00007 -0.00007 -0.00009 -0.00009 -0.00001 -0.00003 -0.00005 -0.00007 0.00007 0.00009 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00018 -0.00002 0.00022 0.00038 0.00014 0.00020 -0.00022 -0.00016 -0.00007 -0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00008 0.00004 0.00008 0.00006 0.00009 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00007 -0.00020 -0.00023 0.00006 0.00005 0.00000 -0.00001 -0.00011 -0.00003 -0.00009 -0.00001 0.00009 0.00001 0.00010 0.00002 3.21517 3.51701 3.55764 3.55122 2.44275 2.44947 2.64752 2.80155 2.67355 2.66971 2.67316 2.67462 2.67869 2.67779 2.66943 2.07140 2.66911 2.07126 2.66774 2.07084 2.66998 2.06921 2.67005 2.07100 2.66898 2.07041 2.70070 2.71557 2.67350 2.06982 2.67207 2.06958 2.67338 2.06989 2.67316 2.07001 2.67310 2.07003 2.67149 2.06914 2.07071 2.07029 2.07021 2.66253 2.06342 2.65941 2.06894 2.66762 2.67223 2.07038 2.06328 1.79539 1.99564 2.06676 1.87494 1.85795 1.85941 2.14573 2.15068 2.06745 2.06506 2.10490 2.07031 2.10774 2.04328 2.13605 2.10269 2.06389 2.11939 2.09512 2.08584 2.10857 2.08871 2.08838 2.08676 2.10804 2.09211 2.09695 2.09412 2.08410 2.06340 2.13566 2.08722 2.10702 2.08887 2.09106 2.11142 2.08070 2.21075 2.03236 2.04005 2.09591 2.08999 2.09729 2.09660 2.09028 2.09630 2.09684 2.08930 2.09703 2.09831 2.08924 2.09563 2.09684 2.09005 2.09629 2.09797 2.08512 2.10000 2.09447 2.09320 2.09552 2.09461 2.09465 2.09391 2.09314 2.09496 2.09507 2.09549 2.12843 2.05926 2.12345 2.05169 2.10804 2.05752 2.07657 2.14909 2.11764 2.08121 2.08432 2.04061 2.10009 2.14248 -3.05631 1.19990 -1.01436 3.06065 -0.10406 -1.11091 2.00756 0.87549 -2.28922 0.21121 -2.98213 -1.76913 1.32070 2.52863 -0.66472 -1.34476 1.69187 0.66369 -2.58287 2.66069 -0.58587 -0.08264 3.06741 -3.11841 0.02579 0.02461 -3.11438 3.11846 -0.03580 0.00049 3.12941 -3.11862 0.03085 -0.00019 -3.13390 3.09657 -0.04154 0.00569 -3.13243 -3.09011 0.06461 -0.00199 -3.13045 3.05568 -0.08465 0.01755 -3.12278 -3.05100 0.09216 -0.01623 3.12693 -0.00210 3.13951 -3.13117 0.01045 -0.00610 3.13278 3.13197 -0.01233 -0.00906 3.13808 3.13127 -0.00477 0.00150 -3.14058 3.13487 -0.00720 -0.00131 -3.13872 3.12730 -0.01012 0.00643 3.13374 -3.13670 -0.00939 3.14105 -0.00454 -0.00904 3.12856 3.13577 -0.00994 0.00178 3.13926 0.00342 -3.13960 -3.13820 0.00196 0.00285 3.14034 -3.13602 0.00147 -0.00072 -3.13555 3.13530 0.00047 -0.00311 3.13991 3.13896 -0.00120 0.00088 -3.13662 3.13828 0.00078 0.00204 3.13687 -3.12515 0.00968 -3.12915 0.00972 0.01628 -3.12803 0.00541 3.13994 -3.13194 0.00259 3.13638 -0.00164 -0.00246 -3.14049 -0.00508 3.13286 -3.13959 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000012 0.004089 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.801696e-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 1 1 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 29 4 6 7 8 5 5 15 27 9 12 10 13 11 14 16 30 17 31 18 32 19 33 20 34 21 35 25 26 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 27 45 28 46 29 29 47 48 1.7014 1.8611 1.8827 1.8792 1.2926 1.2962 1.401 1.4828 1.4148 1.4127 1.4146 1.4153 1.4175 1.4171 1.4126 1.0961 1.4124 1.0961 1.4117 1.0958 1.4129 1.095 1.4129 1.0959 1.4124 1.0956 1.4292 1.437 1.4148 1.0953 1.414 1.0952 1.4147 1.0953 1.4146 1.0954 1.4145 1.0954 1.4137 1.0949 1.0958 1.0955 1.0955 1.4089 1.0919 1.4073 1.0948 1.4116 1.4141 1.0956 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 1 2 2 3 1 1 9 1 1 10 1 1 11 6 6 16 7 7 17 8 8 18 6 6 19 7 7 20 8 8 21 4 4 25 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 15 15 27 15 15 28 5 5 25 26 26 29 27 27 28 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 8 7 8 8 15 3 27 27 9 12 12 10 13 13 11 14 14 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 25 26 26 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 19 42 42 20 43 43 21 44 44 27 45 45 28 46 46 25 29 29 29 47 47 28 48 48 102.8664 114.3408 118.4235 107.4173 106.4543 106.5376 122.9455 123.2276 118.4533 118.3191 120.5959 118.6259 120.7647 117.0555 122.4015 120.4763 118.2601 121.4264 120.0395 119.5096 120.8086 119.6778 119.655 119.5568 120.7879 119.87 120.1443 119.9857 119.4104 118.221 122.3669 119.5875 120.7201 119.6882 119.81 120.9727 119.2172 126.6628 116.4487 116.8867 120.0868 119.7473 120.1659 120.126 119.763 120.1108 120.1409 119.7055 120.1528 120.2244 119.7022 120.0734 120.1418 119.7488 120.1089 120.2052 119.4683 120.3214 120.0039 119.9306 120.0655 120.0124 120.0161 119.971 119.9273 120.0334 120.0382 120.0561 121.9519 117.9916 121.6653 117.5498 120.7845 117.8818 118.9729 123.1452 121.3327 119.2469 119.4191 116.9111 120.338 122.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 7 8 4 4 7 7 8 8 4 4 6 6 8 8 4 4 6 6 7 7 1 1 2 2 3 3 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 6 6 30 30 7 7 31 31 8 8 32 32 6 6 33 33 7 7 34 34 8 8 35 35 4 4 26 26 4 4 25 25 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 45 45 15 15 46 46 5 5 25 25 26 26 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 27 27 27 27 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 15 15 15 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 25 26 25 29 25 29 16 30 16 30 19 33 19 33 17 31 17 31 20 34 20 34 18 32 18 32 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 27 45 27 45 28 46 28 46 19 42 19 42 20 43 20 43 21 44 21 44 16 42 16 42 17 43 17 43 18 44 18 44 5 29 5 29 29 47 29 47 28 48 28 48 27 48 27 -175.0994 68.7762 -58.0991 175.3615 -5.963 -63.6577 115.0177 50.153 -131.1715 12.1076 -170.8521 -101.3495 75.6907 144.8957 -38.064 -77.0857 96.9031 37.9931 -148.0182 152.4039 -33.6074 -4.8074 175.7001 -178.6731 1.4749 1.4106 -178.4414 178.6756 -2.0535 0.0287 179.2996 -178.6803 1.7679 -0.0072 -179.559 177.42 -2.3823 0.3195 -179.4828 -177.0507 3.7011 -0.1092 -179.3574 175.0783 -4.852 1.0033 -178.9269 -174.8103 5.2769 -0.9269 179.1602 -0.1249 179.8786 -179.4041 0.5994 -0.346 179.4989 179.4539 -0.7012 -0.5189 179.8002 179.4115 -0.2694 0.0819 -179.947 179.6144 -0.4145 -0.0752 -179.8348 179.1809 -0.5787 0.3669 179.5492 -179.7188 -0.5364 179.979 -0.2589 -0.5304 179.2317 179.6583 -0.581 0.1147 179.8754 0.1998 -179.8855 -179.8037 0.111 0.1639 179.9309 -179.6805 0.0865 -0.0405 -179.6524 179.6389 0.0271 -0.1783 179.9071 179.8507 -0.064 0.048 -179.7191 179.8068 0.0396 0.1168 179.7286 -179.0585 0.5533 -179.2842 0.5611 0.9444 -179.2103 0.3063 179.9021 -179.4467 0.1491 179.7077 -0.0925 -0.136 -179.9362 -0.296 179.499 -179.8911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.2427609999997 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.633805 0.000000 5.203281 2.156794 0.000000 1.674933 6.038942 5.122800 0.000000 5.448730 1.222700 1.225006 4.979714 0.000000 1.839904 8.440445 7.035763 2.820479 7.269464 0.000000 1.847625 6.706923 5.040163 2.969944 5.513424 2.948929 0.000000 1.845199 6.422973 4.806411 2.972257 5.254168 2.959315 2.960180 0.000000 2.816600 9.342650 7.753172 4.095558 8.145975 1.397052 3.625505 3.248842 0.000000 2.801950 6.159149 4.707424 3.245097 5.054010 4.033768 1.393555 4.022500 4.907668 0.000000 2.777705 7.064619 5.679310 3.528251 5.987594 3.338560 4.245681 1.396537 3.454267 5.309637 0.000000 2.784501 9.042119 7.871051 3.049103 7.930243 1.394347 3.817433 4.172593 2.435190 4.589349 4.404618 0.000000 2.816963 7.704128 5.831716 4.238876 6.508063 3.381212 1.397224 3.439628 3.530453 2.430932 4.693449 4.410124 0.000000 2.834184 6.037841 4.150495 3.980711 4.883313 4.104432 3.180879 1.394548 4.216259 4.116497 2.432034 5.382447 3.376788 0.000000 2.671237 4.758666 4.144396 1.372580 3.780805 4.137812 3.595995 3.473214 5.338045 3.496267 4.052489 4.414009 4.936182 4.170179 0.000000 4.114532 10.694580 9.143676 5.200378 9.505833 2.409557 4.851437 4.600962 1.397773 6.064938 4.597913 2.805462 4.641428 5.572697 6.513902 0.000000 4.111857 6.723505 5.237603 4.640989 5.710024 5.171600 2.411819 5.172927 5.873831 1.402285 6.521951 5.713649 2.801515 5.006827 4.803844 6.945648 0.000000 4.091830 7.344811 5.967681 4.823238 6.363051 4.658424 5.360652 2.412368 4.529731 6.414004 1.399494 5.754322 5.640548 2.803925 5.130600 5.566014 7.536287 0.000000 4.095931 10.438107 9.247433 4.430097 9.326329 2.409984 4.999293 5.294175 2.804375 5.814974 5.348326 1.402344 5.341466 6.499652 5.787534 2.425852 6.814711 6.599438 0.000000 4.119226 8.158724 6.265149 5.378340 7.026197 4.678370 2.412523 4.732547 4.783220 2.803526 6.029278 5.567580 1.397779 4.418912 5.929616 5.744794 2.424600 6.889078 6.412932 0.000000 4.130240 6.363584 4.539191 5.161749 5.337525 5.233873 4.566720 2.410687 5.134309 5.470319 2.802247 6.531743 4.607696 1.400248 5.222315 6.394324 6.275382 2.424989 7.561072 5.540344 0.000000 4.618757 11.187904 9.811725 5.334145 10.031755 2.779116 5.425070 5.467199 2.424504 6.450711 5.428696 2.425075 5.435580 6.577810 6.701526 1.401186 7.359794 6.518715 1.396539 6.487411 7.501503 0.000000 4.630658 7.710646 5.994540 5.540506 6.667862 5.434958 2.783121 5.463021 5.821995 2.425034 6.825446 6.131377 2.423856 5.132400 5.873310 6.808422 1.396515 7.741179 7.076906 1.400980 6.304586 7.375759 0.000000 4.625599 7.016121 5.457054 5.507855 6.065812 5.459259 5.489442 2.782073 5.264671 6.479570 2.423906 6.686981 5.603945 2.424922 5.632400 6.390257 7.429547 1.399154 7.602966 6.679757 1.398486 7.474573 7.516054 0.000000 3.150069 3.572124 2.727508 2.506804 2.474620 4.908475 3.629614 3.426218 5.925280 3.418619 4.207684 5.472731 4.853968 3.636147 1.417531 7.229263 4.542994 5.031787 6.868480 5.697773 4.564038 7.633410 5.565996 5.182963 0.000000 3.953452 4.956832 4.953078 2.366609 4.257500 5.140780 4.905777 4.793656 6.423427 4.622574 5.138466 5.086873 6.278491 5.550956 1.440140 7.467075 5.848405 6.161359 6.361951 7.223148 6.506749 7.439454 7.038703 6.774922 2.443483 0.000000 4.548204 2.329905 2.331357 3.740087 1.487447 6.287564 4.908946 4.680068 7.315529 4.470828 5.335242 6.772855 6.103364 4.711219 2.431916 8.614278 5.391563 5.960099 8.164125 6.802318 5.407879 8.985736 6.492444 5.991151 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3.362714 4.071576 4.277723 4.619927 2.882565 2.192346 4.971431 3.851943 3.454296 5.811657 2.869438 1.095606 4.090472 6.374127 4.607951 3.925544 7.046721 3.830078 2.169266 7.287649 4.600887 3.436636 3.310949 5.476564 4.285508 6.102450 5.630855 4.405352 4.378267 4.363199 5.910048 2.731779 0.000000 5.028960 11.709921 9.947639 6.220254 10.429668 3.435152 5.521305 5.368485 2.174969 6.516253 5.152424 3.928580 5.373357 6.421012 7.564126 1.095305 7.271548 6.039994 3.443816 6.268054 7.151015 2.181429 7.161867 6.984769 8.218503 8.565147 9.623122 9.921565 10.431185 2.498797 6.913896 4.626712 5.022877 4.901566 6.896726 0.000000 4.996670 7.190029 6.011066 5.210177 6.277270 5.900527 3.436115 6.333754 6.516520 2.174892 7.648017 6.393740 3.926470 6.346622 5.320979 7.500194 1.095181 8.770059 7.393437 3.442785 7.665352 7.895759 2.180047 8.779754 5.182219 6.145652 5.895118 6.747566 6.660453 6.497239 2.517171 7.919415 6.242448 5.022310 5.525582 8.155016 0.000000 5.011479 8.809340 7.321881 5.783601 7.761589 5.212502 6.390785 3.439918 5.157527 7.645463 2.173758 6.019056 6.498265 3.925373 6.288205 5.925913 8.801655 1.095342 6.686742 7.829712 3.442207 6.647951 8.883915 2.181247 6.371516 7.212046 7.312535 8.056905 8.127107 4.879160 7.839820 2.502189 6.370376 5.737889 5.020868 6.242032 9.766246 0.000000 4.999364 11.015495 9.967706 4.896256 9.902175 3.432362 6.071925 6.215529 3.925690 6.413149 6.050280 2.174846 6.884873 7.580297 6.181368 3.443316 7.484349 7.303243 1.095405 7.888783 8.610520 2.180335 8.158274 8.492711 7.425304 6.484187 8.637713 7.860796 8.872699 5.021763 6.089491 5.136661 2.542004 6.969229 7.975393 4.349774 7.980572 7.484279 0.000000 5.073466 8.707752 6.632324 6.437889 7.573144 5.689162 3.436700 5.343824 5.385315 3.925863 6.492593 6.876272 2.175377 4.995173 6.947693 6.374924 3.442909 7.205968 7.671654 1.095414 5.897754 7.453423 2.180703 6.947148 6.539266 8.292814 7.574204 9.113743 8.821995 4.673857 5.021841 7.027925 7.330530 2.499282 4.346600 6.509298 4.348825 8.166693 8.643665 0.000000 5.053381 6.296308 4.313649 6.022874 5.314429 6.360178 5.281382 3.437469 6.450581 6.335618 3.923702 7.573794 4.995209 2.171445 5.932775 7.734628 7.026943 3.443091 8.690482 5.853914 1.094945 8.763476 6.817196 2.181827 5.069409 7.161471 5.682547 7.593990 6.957415 5.725647 6.830366 5.019471 7.750126 4.440765 2.485810 8.065432 7.942293 4.350539 9.640793 6.023030 0.000000 5.775188 12.400025 10.974585 6.358825 11.182616 3.914500 6.575630 6.588473 3.441535 7.234430 6.279893 3.443793 6.899795 7.877259 7.752456 2.179287 8.117569 7.344899 2.180552 7.818614 8.747123 1.095771 8.383647 8.514719 8.761611 8.392211 10.107884 9.798592 10.614466 4.343279 7.281579 5.425871 4.369191 6.710863 8.351516 2.511902 8.793484 7.423610 2.512451 8.297553 9.758065 0.000000 5.797768 8.381584 6.715739 6.645816 7.406414 6.565710 3.917602 6.650236 6.677001 3.441514 7.962066 7.427431 3.442219 6.385962 6.930676 7.629579 2.179335 8.883373 8.291626 2.179333 7.508274 8.383264 1.095548 8.685456 6.550177 8.043027 7.365556 8.703149 8.422126 6.299838 4.353728 8.395426 7.610640 4.343608 5.516497 7.980833 2.511470 9.898854 9.078114 2.511345 7.612241 9.226112 0.000000 5.798142 7.962987 6.312498 6.701173 7.025020 6.596356 6.654455 3.923566 6.531181 7.881395 3.441578 7.667453 6.482268 3.442001 6.841397 7.561939 8.812428 2.180105 8.559443 7.592851 2.179260 8.515281 8.686986 1.095510 6.378066 7.908916 7.072669 8.471833 8.112065 5.919838 8.246751 4.346040 7.945027 5.699607 4.338334 7.799491 9.782759 2.513197 9.455251 7.759101 2.514883 9.385002 9.582873 0.000000 2.881002 3.923593 2.369782 2.850401 2.637716 4.736987 3.043275 3.032773 5.647870 3.302707 4.228917 5.493794 3.899643 2.748868 2.210543 7.014826 4.295916 4.995577 6.891429 4.771375 3.827584 7.551051 4.939234 4.833170 1.091911 3.454677 2.149738 3.913533 3.443643 5.498888 3.256936 4.838095 5.166781 4.269308 2.266753 7.800737 4.896579 5.997152 7.604222 5.625278 4.195216 8.645835 5.877309 5.756520 0.000000 4.282103 6.099213 6.071726 2.583046 5.362716 5.027474 5.392530 5.389393 6.434704 5.153222 5.811236 4.560583 6.771702 6.164047 2.172342 7.284951 6.390590 6.896449 5.702957 7.752008 7.194736 6.974926 7.589862 7.522278 3.427588 1.094838 3.880184 2.180877 3.452822 7.015227 4.220819 5.570409 3.535565 7.223735 6.221249 8.357224 6.571232 7.449964 5.777767 8.795933 7.928242 7.875805 8.542250 8.458101 4.359678 0.000000 6.158218 4.867996 5.774391 4.577624 4.661073 7.296148 6.975980 6.927659 8.672033 6.548975 7.449161 7.011983 8.293610 7.296951 3.467217 9.652884 7.565813 8.272952 8.198803 9.115406 8.135477 9.445307 8.794436 8.591822 3.918654 2.165028 3.407606 1.095602 2.173056 9.093552 5.623070 7.452142 6.017841 8.808583 7.191650 10.699726 7.552046 8.862556 8.271944 10.145803 8.624708 10.367928 9.630617 9.386395 5.009131 2.502956 0.000000 6.545472 2.455376 3.991694 5.385482 2.704687 8.123650 6.980106 6.897080 9.355759 6.593062 7.642120 8.264677 8.066161 6.754440 3.988517 10.560525 7.383384 8.215057 9.610278 8.723119 7.397540 10.675521 8.416355 8.104060 3.460385 3.461868 2.177514 2.205090 1.091828 9.490841 5.931282 8.000912 7.445965 8.567861 6.437401 11.511662 7.393887 8.954404 9.925721 9.643652 7.573757 11.700780 9.147450 8.773213 4.323798 4.373843 2.543207 0.000000 0.2003858 0.1133774 0.1114434 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= 317 319 320 320 321 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 20029 LenP2D= 60695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.58D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 317 320 321 321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1524.71185470100 -1524.88310384830 -0.171249147299 -1519.42431335719 5.458790491113 -1525.10335968234 -5.679046325153 -1523.13437409093 1.968985591413 -1525.27492002523 -2.140545934306 -1525.34336618032 -0.068446155085 -1525.35450294130 -0.011136760980 -1525.35975547225 -0.005252530952 -1525.36127797059 -0.001522498345 -1525.36140307594 -0.000125105349 -1525.36141044461 -0.000007368669 -1525.36136846726 0.000041977356 -1525.36138499067 -0.000016523409 -1525.36137819855 0.000006792116 -1525.36138610686 -0.000007908314 -1525.36138637306 -0.000000266201 -1525.36138638277 -0.000000009701 -1525.36138638403 -0.000000001261 -1525.36138638408 -0.000000000051 -1525.36138638411 -0.000000000033 -1525.36138638409 0.000000000020 -1525.36138638 22 1.519975261947e+03 -9.159718382821e+03 3.318127030889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 3.04223983e+00 -7.83271065e-01 -5.56655836e-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 15 8 8 7 7 6 6 6 6 6 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 0.000390661 -0.000118770 -0.001228977 -0.089827814 0.016210580 0.021189467 0.041809197 -0.001168264 -0.083336038 0.019459175 -0.002428539 0.005726708 0.041321916 -0.012843567 0.053460787 -0.016475664 0.002412639 0.000222655 -0.000881960 -0.010893085 0.003987317 0.009439048 0.009258700 0.005128501 0.002243227 -0.002891421 -0.010605973 -0.009322682 0.010107722 0.009809564 0.001876704 -0.012660115 0.006974621 0.000567242 0.005909533 0.016564009 0.006830835 -0.003389644 -0.008874969 -0.005142225 0.007536011 -0.010702106 -0.009490450 0.002416344 0.014789149 0.006370713 -0.004140942 -0.004690704 -0.004918416 0.006725524 0.004912831 0.000006485 -0.008237928 0.004251879 0.000295957 0.003010741 0.008725185 0.005460361 0.001067114 -0.007513926 -0.004398364 0.003445090 -0.008233144 0.011602780 -0.004586434 0.000323975 0.002248570 0.009353008 -0.007053367 -0.004839421 -0.007870642 -0.007571039 0.000341624 -0.000681674 -0.003893609 0.013263236 -0.003644627 -0.004772756 0.002718566 -0.000864576 -0.003804026 -0.016008834 0.003716123 0.004685395 -0.011019839 0.001729458 0.011177371 -0.003092546 -0.000391081 -0.001312012 0.001924785 -0.003666696 -0.000332026 0.001407124 0.002576825 0.001619277 -0.002672926 -0.001312206 -0.005034426 0.000160942 -0.002839435 0.000570574 0.001430303 0.001108589 0.001676997 0.002221457 -0.002199159 -0.003254822 -0.001657036 0.002936712 0.001101029 0.000171747 -0.004039650 0.001346715 0.001440546 0.000741315 0.003705678 0.002770401 -0.000231415 -0.003608092 -0.001535200 0.001233886 -0.002931387 0.003491616 -0.001281827 0.000892014 0.000430257 0.003064316 -0.001812675 -0.001413001 -0.002474449 -0.002161153 0.001512213 0.000301037 -0.003163497 0.002789982 -0.000734075 0.001177906 -0.000679829 0.000017483 0.003518376 -0.002621464 0.000711473 -0.001647255 0.089827814 0.013657263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1525.38388967749 -1525.38390563049 -0.000015953000 -1525.38390537754 0.000000252950 -1525.38390571377 -0.000000336237 -1525.38390571040 0.000000003372 -1525.38390575372 -0.000000043319 -1525.38390575534 -0.000000001621 -1525.38390575557 -0.000000000233 -1525.38390575541 0.000000000166 -1525.38390576 9 1.518397285236e+03 -9.071281274607e+03 3.274926753711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74220 1.22735 0.95452 1.02505 0.96774 0.59282 1.83186 1.83116 1.83016 0.16437 0.16467 0.16462 0.59882 0.59066 0.58477 0.34490 0.35745 0.19182 1.13275 0.85884 0.98988 0.93027 0.89771 1.03380 1.35654 0.20737 0.36364 0.44727 1.13275 0.85886 0.98813 0.93032 1.26731 1.06880 0.95414 0.41134 0.38570 0.23592 1.15974 0.83032 0.84825 0.96747 0.95119 1.05584 0.91589 0.19205 0.38798 0.23618 1.15968 0.83044 0.89511 0.65532 0.96421 0.95700 0.98101 0.11032 0.30073 0.13062 1.17437 0.81395 0.73618 0.58491 0.86613 0.81191 0.92790 0.03203 0.21850 -0.06369 1.17439 0.81397 0.73430 0.58657 0.80979 0.88778 0.89974 0.22626 -0.01169 -0.10798 1.17438 0.81398 0.73508 0.58755 0.84709 0.89783 0.85475 0.14070 -0.06104 0.03510 1.17439 0.81402 0.75437 0.53689 0.89779 0.77338 0.93984 -0.03794 0.19680 0.20168 1.17440 0.81402 0.75608 0.55692 0.76253 0.90525 0.93820 0.21496 -0.04790 0.22726 1.17440 0.81403 0.75556 0.55236 0.82549 0.90701 0.87449 0.20867 -0.02450 0.19647 1.17441 0.81401 0.75684 0.56474 0.92518 0.75233 0.92655 0.03954 0.19813 0.12320 1.17439 0.81402 0.75423 0.54926 0.77170 0.94220 0.89745 0.21447 0.11700 0.06124 1.17440 0.81400 0.75634 0.55053 0.80733 0.95461 0.84663 0.13824 0.17856 0.07138 1.17443 0.81405 0.76890 0.34224 0.85066 0.77735 0.93352 0.01171 0.19826 -0.13472 1.17441 0.81413 0.75554 0.52867 0.90626 0.77361 0.92539 0.09401 0.23190 0.03556 1.17442 0.81412 0.75684 0.53012 0.76651 0.93575 0.90051 0.21306 0.11686 0.00812 1.17442 0.81413 0.75604 0.53153 0.81201 0.93967 0.85253 0.13434 0.14880 0.06454 1.17442 0.81412 0.75496 0.53291 0.89532 0.76746 0.94064 -0.00786 0.21466 0.13397 1.17442 0.81412 0.75593 0.53254 0.77205 0.91043 0.92180 0.23255 -0.04993 0.17287 1.17441 0.81412 0.75631 0.53763 0.82322 0.91270 0.86892 0.20773 -0.04517 0.19705 1.17444 0.81415 0.75815 0.53752 0.92130 0.76198 0.91306 0.14063 0.22509 -0.02034 1.17444 0.81415 0.75866 0.53654 0.75950 0.93563 0.90133 0.21101 0.09798 0.03524 1.17444 0.81415 0.75846 0.53888 0.80969 0.92965 0.85712 0.16261 0.06112 0.12028 1.17429 0.81396 0.74813 0.53942 0.89443 0.80322 0.94388 0.07415 0.24210 0.15146 1.17440 0.81404 0.75478 0.55967 0.91532 0.77020 0.91752 0.09391 0.23089 0.15636 1.17441 0.81389 0.76768 0.38109 0.88604 0.84312 0.84013 -0.12634 0.20710 -0.14394 1.17441 0.81415 0.75578 0.52258 0.90648 0.76424 0.93631 -0.03854 0.22868 0.10010 1.17434 0.81411 0.74986 0.56391 0.94710 0.78552 0.89324 0.16629 0.22878 0.08431 0.51552 0.24702 0.51106 0.20410 0.51349 0.22141 0.50565 0.18283 0.51545 0.23213 0.51339 0.21381 0.51531 0.25031 0.51461 0.24717 0.51491 0.24853 0.51493 0.25001 0.51511 0.24917 0.51426 0.24026 0.51514 0.25077 0.51487 0.24858 0.51484 0.24758 0.51121 0.22703 0.51320 0.24006 0.51535 0.25588 0.50809 0.21251 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 P O O N N C C C C C 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 0.835056 -0.218070 -0.233264 -0.544899 0.015572 -0.102174 -0.013126 -0.025407 -0.251217 -0.301715 -0.283992 -0.274936 -0.295969 -0.292016 0.263584 -0.239487 -0.216321 -0.227998 -0.220600 -0.236766 -0.246907 -0.225988 -0.224481 -0.226380 -0.385054 -0.387095 0.356825 -0.164189 -0.407448 0.237456 0.284831 0.265108 0.311517 0.252421 0.272802 0.234383 0.238228 0.236556 0.235066 0.235720 0.245481 0.234093 0.236547 0.237574 0.261762 0.246740 0.228775 0.279399 0.00000 2.99014890e+00 -8.62820895e-01 -3.88507857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6002 -2.1931 -0.9875 7.9717 -191.7347 -159.7043 -157.6556 6.7684 -8.4612 3.6456 -22.0365 9.9939 12.0426 6.7684 -8.4612 3.6456 197.2267 -63.9826 50.2001 14.2204 -118.9643 73.3833 -0.8669 -25.7370 -27.8527 -44.7072 -8458.2282 -3541.1374 -3161.1997 660.4977 -15.6558 771.2932 -39.8066 72.7516 -58.5942 -2123.7659 -1716.6887 -1177.3615 35.9857 20.5773 265.9952 0 -1525.3839058 7.886E-9 2.788E-5 -16.3835852,7.4302166,8.9533687,5.0321034,-6.2906781,2.7104056 C01 [X(C24H19N2O2P1)] 2.9901489 -0.8628209 -0.3885079 @ 0.000058880 0.000008354 -0.000038504 -0.000006452 0.000008286 0.000004742 0.000001987 0.000002183 0.000022352 -0.000021106 -0.000018359 0.000036716 0.000065389 -0.000028973 0.000049498 0.000008696 -0.000006087 -0.000037324 -0.000043438 0.000028856 0.000077221 -0.000028991 -0.000011509 -0.000023013 -0.000030262 0.000006119 0.000018124 0.000013336 -0.000040163 -0.000032882 0.000005829 0.000017370 0.000011711 -0.000023880 0.000007202 -0.000004212 0.000005067 -0.000029078 0.000001496 0.000022476 0.000007222 0.000032999 0.000005329 0.000040984 -0.000062631 0.000011756 -0.000005818 0.000002493 -0.000000302 0.000008752 0.000000422 0.000005307 -0.000011202 0.000010940 -0.000010566 0.000007411 0.000018168 0.000005336 -0.000013706 -0.000020715 -0.000011363 -0.000001073 -0.000012020 0.000008138 -0.000006590 -0.000011260 0.000003241 0.000004399 0.000001620 -0.000006790 -0.000003584 0.000002122 0.000044065 -0.000022290 0.000078862 0.000013550 -0.000009751 0.000007848 -0.000129239 0.000046546 -0.000165788 -0.000042539 0.000016235 -0.000007706 0.000064620 -0.000013896 0.000075224 0.000011076 -0.000003671 -0.000002324 0.000003852 0.000016503 -0.000001889 -0.000005425 -0.000008102 0.000001756 0.000013006 0.000000107 0.000007692 0.000002118 0.000007813 -0.000008469 -0.000002742 -0.000001477 -0.000012694 -0.000000417 -0.000002197 0.000001701 0.000002458 -0.000000446 -0.000006043 -0.000003664 -0.000001595 0.000000029 0.000002993 -0.000002858 -0.000000789 0.000001694 -0.000000449 -0.000001758 -0.000000049 -0.000001651 0.000002526 0.000000737 -0.000000214 0.000003319 0.000000072 0.000000327 -0.000003279 -0.000001124 -0.000004121 0.000002338 -0.000002183 -0.000002381 -0.000007002 -0.000001828 0.000004035 0.000001870 0.000002286 0.000004672 -0.000002111 -0.000010935 0.000007863 -0.000011376 379.2427609999997 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000296006 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H19N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.2427609999997 0 1 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3454.inp" -scrdir="/scratch/" chk=000296006-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 000296006 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 31 16 16 14 14 12 12 12 12 12 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 30.9737634 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000042 0.076593 0.024824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.338919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2752.5733225411 336 784 336 104 104 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 48 48 48 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 0 379.2427609999997 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.736477 0.000000 5.200792 2.277512 0.000000 1.701354 6.138614 5.148291 0.000000 5.476091 1.292599 1.296179 5.005981 0.000000 1.861141 8.548124 7.060217 2.787231 7.305391 0.000000 1.882681 6.764319 5.011509 3.013220 5.512968 3.017614 0.000000 1.879151 6.675478 4.910434 3.077231 5.424646 2.996049 3.014922 0.000000 2.854115 9.550087 7.848791 4.125903 8.274308 1.414807 3.557845 3.407707 0.000000 2.822838 6.530625 5.077605 3.253767 5.386439 3.889391 1.414615 4.232649 4.627143 0.000000 2.839526 7.601893 5.999401 3.775319 6.417922 3.271552 4.281919 1.417501 3.500236 5.503299 0.000000 2.824707 9.070348 7.862438 2.950476 7.898822 1.412729 4.033365 4.141782 2.458098 4.545380 4.234640 0.000000 2.898846 7.497222 5.492032 4.319672 6.252535 3.709563 1.415329 3.371976 3.718756 2.456664 4.587348 4.929776 0.000000 2.883770 6.036984 4.035685 3.985709 4.816207 4.266342 3.321361 1.417061 4.550362 4.468381 2.455292 5.465598 3.358658 0.000000 2.729459 4.842883 4.187612 1.400988 3.798943 4.148049 3.654743 3.651593 5.431391 3.634088 4.445395 4.330769 4.945790 4.166956 0.000000 4.167287 10.896902 9.247338 5.218518 9.631013 2.442525 4.839526 4.740892 1.412590 5.768915 4.588615 2.833276 4.949689 5.913858 6.587629 0.000000 4.153218 7.064597 5.604446 4.656730 6.021790 5.082500 2.444027 5.386031 5.600039 1.412431 6.704945 5.756711 2.831301 5.395409 4.914789 6.653420 0.000000 4.163853 7.940669 6.333524 5.047040 6.843483 4.644854 5.424677 2.448565 4.674600 6.680069 1.411712 5.600953 5.521270 2.830041 5.502970 5.654280 7.802552 0.000000 4.146480 10.480245 9.258710 4.351473 9.311273 2.439767 5.197276 5.291079 2.830285 5.703016 5.168532 1.412903 5.910323 6.641340 5.716742 2.450322 6.784712 6.438681 0.000000 4.205118 7.967709 5.985107 5.453262 6.808749 4.945095 2.444235 4.742666 4.876461 2.830449 5.978991 6.062205 1.412926 4.524273 5.949111 5.956461 2.449746 6.840854 6.957009 0.000000 4.194112 6.461572 4.522270 5.205503 5.373562 5.390453 4.706145 2.447996 5.503710 5.859649 2.828844 6.578904 4.555784 1.412353 5.280496 6.772148 6.714459 2.448553 7.668705 5.618706 0.000000 4.679472 11.317406 9.878839 5.310484 10.094349 2.818729 5.531531 5.538927 2.449635 6.231824 5.319984 2.451422 5.920055 6.832791 6.708480 1.414769 7.183072 6.464752 1.414563 6.912309 7.754843 0.000000 4.702452 7.768081 6.037251 5.591361 6.704504 5.522471 2.822059 5.595948 5.705263 2.449318 6.907007 6.417303 2.450406 5.420596 5.937365 6.735666 1.414005 7.873609 7.346024 1.414541 6.612847 7.487652 0.000000 4.703174 7.420258 5.688839 5.649486 6.379564 5.546969 5.599682 2.828057 5.557463 6.832051 2.449471 6.638179 5.510030 2.449954 5.862343 6.662389 7.808732 1.414689 7.584421 6.688200 1.413693 7.597800 7.748249 0.000000 3.193844 3.643623 2.758644 2.529115 2.477398 4.940885 3.656777 3.624035 6.044078 3.668042 4.633656 5.432532 4.733688 3.621440 1.429175 7.338049 4.747656 5.463845 6.844421 5.611819 4.638102 7.682539 5.618588 5.467778 0.000000 4.019501 5.024276 5.004402 2.412714 4.268022 5.146167 4.978224 4.959756 6.514917 4.738477 5.548507 4.974164 6.320153 5.517985 1.437022 7.530575 5.940942 6.552629 6.249700 7.263083 6.526038 7.418703 7.102500 6.990322 2.442357 0.000000 4.601656 2.386564 2.387906 3.784172 1.482757 6.328878 4.943022 4.875945 7.449546 4.762867 5.798661 6.731832 5.951045 4.662423 2.458569 8.736652 5.645596 6.445986 8.135073 6.678459 5.448337 9.038369 6.545367 6.293226 1.408910 2.785405 0.000000 5.210188 4.196002 4.795780 3.721772 3.770473 6.495611 5.979627 5.933399 7.837336 5.622265 6.554020 6.380266 7.264686 6.241388 2.483680 8.902092 6.669331 7.390401 7.654583 8.100159 7.114337 8.823617 7.841162 7.646892 2.823141 1.407274 2.408174 0.000000 5.482139 2.784276 3.657923 4.293663 2.493759 7.035745 5.998391 5.929869 8.279357 5.664859 6.691749 7.178892 7.137775 5.908337 2.897056 9.473616 6.567837 7.369133 8.531618 7.872540 6.666648 9.586184 7.621477 7.359559 2.480398 2.459658 1.411579 1.414138 0.000000 2.997526 9.402726 7.527520 4.542826 8.112308 2.189013 3.388439 3.094894 1.096139 4.639244 3.305247 3.453877 3.167677 3.995699 5.713021 2.174907 5.488604 4.302153 3.926365 4.318903 4.852239 3.440477 5.357152 4.982986 6.075981 6.937714 7.466949 8.180025 8.444437 0.000000 2.903634 6.241323 5.122241 2.721394 5.161765 3.961845 2.175361 4.510853 4.965194 1.096068 5.686230 4.312556 3.445048 4.899493 2.979927 6.046180 2.186589 6.923047 5.523787 3.926434 6.294804 6.283878 3.447426 7.183672 3.280423 3.871396 4.303195 4.768521 4.984008 5.177187 0.000000 2.945739 8.258913 6.801863 3.681448 7.084498 2.813850 4.602597 2.184104 3.100616 5.747702 1.095843 3.525018 5.050243 3.448884 4.568248 3.976247 7.017172 2.177188 4.313803 6.460022 3.924653 4.508177 7.321509 3.442026 5.070308 5.517508 6.275370 6.647886 7.008203 3.224092 5.814558 0.000000 2.900598 8.475711 7.505872 2.377445 7.374123 2.158189 4.185388 4.364147 3.435037 4.452326 4.550452 1.094982 5.308972 5.633027 3.642011 3.927640 5.731398 5.919063 2.202665 6.416431 6.784540 3.458401 6.596830 6.907919 4.900935 4.058206 6.097457 5.461458 6.376758 4.338559 3.967535 3.897504 0.000000 3.054464 7.927531 5.821304 4.674647 6.664275 3.672769 2.188376 2.977148 3.383206 3.452755 4.016219 5.031772 1.095937 2.942251 5.377216 4.613984 3.927161 4.799961 5.925390 2.175154 3.948964 5.754876 3.440870 4.773604 5.162207 6.789368 6.407260 7.766111 7.632443 2.575395 4.353025 4.548946 5.550990 0.000000 3.036361 5.510925 3.362714 4.071576 4.277723 4.619928 2.882565 2.192346 4.971431 3.851943 3.454297 5.811657 2.869439 1.095606 4.090472 6.374127 4.607952 3.925544 7.046721 3.830078 2.169267 7.287650 4.600887 3.436636 3.310948 5.476564 4.285508 6.102451 5.630854 4.405352 4.378267 4.363200 5.910048 2.731779 0.000000 5.028961 11.709921 9.947639 6.220254 10.429668 3.435152 5.521305 5.368485 2.174969 6.516254 5.152424 3.928580 5.373357 6.421012 7.564127 1.095306 7.271549 6.039994 3.443816 6.268054 7.151015 2.181429 7.161867 6.984769 8.218503 8.565148 9.623122 9.921565 10.431186 2.498798 6.913896 4.626712 5.022877 4.901566 6.896726 0.000000 4.996670 7.190028 6.011066 5.210176 6.277270 5.900528 3.436114 6.333755 6.516521 2.174891 7.648017 6.393740 3.926470 6.346622 5.320978 7.500193 1.095180 8.770059 7.393437 3.442785 7.665352 7.895760 2.180047 8.779754 5.182219 6.145653 5.895117 6.747566 6.660453 6.497239 2.517171 7.919415 6.242448 5.022310 5.525582 8.155016 0.000000 5.011480 8.809340 7.321881 5.783601 7.761589 5.212502 6.390786 3.439919 5.157527 7.645464 2.173759 6.019056 6.498266 3.925373 6.288205 5.925913 8.801655 1.095342 6.686742 7.829712 3.442207 6.647951 8.883915 2.181247 6.371516 7.212045 7.312535 8.056905 8.127107 4.879160 7.839820 2.502190 6.370377 5.737890 5.020868 6.242033 9.766246 0.000000 4.999364 11.015495 9.967706 4.896256 9.902176 3.432361 6.071925 6.215529 3.925690 6.413149 6.050280 2.174846 6.884873 7.580298 6.181368 3.443316 7.484349 7.303243 1.095405 7.888784 8.610519 2.180335 8.158274 8.492710 7.425304 6.484187 8.637712 7.860796 8.872700 5.021763 6.089491 5.136660 2.542004 6.969229 7.975394 4.349774 7.980572 7.484279 0.000000 5.073465 8.707751 6.632324 6.437888 7.573145 5.689162 3.436700 5.343824 5.385315 3.925863 6.492593 6.876272 2.175376 4.995173 6.947692 6.374923 3.442909 7.205968 7.671654 1.095414 5.897754 7.453424 2.180704 6.947148 6.539265 8.292815 7.574203 9.113743 8.821995 4.673857 5.021841 7.027925 7.330530 2.499282 4.346600 6.509298 4.348826 8.166694 8.643665 0.000000 5.053381 6.296308 4.313649 6.022874 5.314429 6.360179 5.281382 3.437469 6.450582 6.335618 3.923703 7.573795 4.995210 2.171445 5.932775 7.734628 7.026943 3.443092 8.690482 5.853914 1.094946 8.763477 6.817196 2.181828 5.069409 7.161472 5.682547 7.593990 6.957415 5.725647 6.830366 5.019472 7.750126 4.440765 2.485810 8.065432 7.942293 4.350540 9.640793 6.023030 0.000000 5.775189 12.400025 10.974586 6.358825 11.182617 3.914499 6.575630 6.588473 3.441535 7.234430 6.279893 3.443794 6.899795 7.877260 7.752457 2.179287 8.117569 7.344898 2.180553 7.818615 8.747124 1.095771 8.383647 8.514719 8.761611 8.392212 10.107884 9.798593 10.614467 4.343280 7.281580 5.425870 4.369191 6.710864 8.351516 2.511902 8.793484 7.423611 2.512451 8.297553 9.758066 0.000000 5.797768 8.381584 6.715739 6.645815 7.406415 6.565710 3.917602 6.650236 6.677000 3.441514 7.962066 7.427431 3.442218 6.385962 6.930675 7.629578 2.179335 8.883373 8.291626 2.179332 7.508274 8.383264 1.095548 8.685456 6.550177 8.043027 7.365555 8.703150 8.422126 6.299837 4.353728 8.395425 7.610639 4.343608 5.516497 7.980832 2.511471 9.898854 9.078114 2.511345 7.612240 9.226113 0.000000 5.798142 7.962987 6.312499 6.701173 7.025020 6.596356 6.654455 3.923566 6.531181 7.881395 3.441578 7.667453 6.482268 3.442001 6.841397 7.561939 8.812428 2.180105 8.559443 7.592851 2.179259 8.515281 8.686985 1.095510 6.378066 7.908917 7.072669 8.471833 8.112065 5.919838 8.246751 4.346041 7.945027 5.699606 4.338334 7.799491 9.782759 2.513197 9.455251 7.759100 2.514883 9.385001 9.582873 0.000000 2.881001 3.923593 2.369783 2.850401 2.637717 4.736987 3.043275 3.032773 5.647870 3.302707 4.228917 5.493794 3.899643 2.748868 2.210543 7.014825 4.295916 4.995577 6.891428 4.771375 3.827584 7.551051 4.939234 4.833170 1.091910 3.454677 2.149737 3.913533 3.443643 5.498888 3.256936 4.838095 5.166780 4.269308 2.266753 7.800737 4.896579 5.997152 7.604222 5.625278 4.195216 8.645835 5.877309 5.756520 0.000000 4.282102 6.099212 6.071726 2.583046 5.362716 5.027473 5.392530 5.389393 6.434704 5.153221 5.811235 4.560583 6.771702 6.164046 2.172342 7.284950 6.390589 6.896449 5.702957 7.752007 7.194736 6.974925 7.589861 7.522278 3.427588 1.094838 3.880184 2.180877 3.452822 7.015227 4.220818 5.570408 3.535565 7.223735 6.221249 8.357224 6.571231 7.449963 5.777766 8.795933 7.928242 7.875805 8.542249 8.458101 4.359677 0.000000 6.158218 4.867996 5.774391 4.577625 4.661073 7.296148 6.975980 6.927659 8.672033 6.548975 7.449161 7.011983 8.293610 7.296951 3.467217 9.652884 7.565813 8.272952 8.198803 9.115405 8.135477 9.445308 8.794436 8.591822 3.918654 2.165028 3.407606 1.095602 2.173056 9.093552 5.623070 7.452142 6.017842 8.808583 7.191650 10.699726 7.552046 8.862556 8.271944 10.145803 8.624708 10.367929 9.630616 9.386396 5.009131 2.502957 0.000000 6.545471 2.455376 3.991694 5.385482 2.704687 8.123650 6.980105 6.897079 9.355759 6.593062 7.642120 8.264677 8.066161 6.754440 3.988516 10.560524 7.383383 8.215056 9.610277 8.723118 7.397540 10.675521 8.416354 8.104059 3.460385 3.461868 2.177515 2.205090 1.091827 9.490840 5.931282 8.000912 7.445965 8.567861 6.437401 11.511662 7.393887 8.954404 9.925721 9.643652 7.573757 11.700780 9.147450 8.773213 4.323798 4.373843 2.543206 0.000000 C24H19N2O2P 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 0 379.2427609999997 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,28,26,29,9,12,10,13,11,14,25,15,27,6,7,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(13,14,15,16,17,18)(22,23,24)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1,29.4/rA:48P4O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;s1;s1;s1;s6;s7;s8;s6;s7;s8;s4;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s15;s15;s5s25;s26;s27s28;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2003858 0.1133774 0.1114434 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= 23436 NPrTT= 119981 LenC2= 20029 LenP2D= 60695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.58D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 318 318 318 321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1524.73731641844 -1524.90739741533 -0.170080996898 -1519.37672036648 5.530677048852 -1525.09609279562 -5.719372429144 -1523.26591642489 1.830176370734 -1525.30219582370 -2.036279398804 -1525.33938262092 -0.037186797227 -1525.34921755717 -0.009834936252 -1525.38057548221 -0.031357925039 -1525.38344161199 -0.002866129777 -1525.38377879300 -0.000337181005 -1525.38380691839 -0.000028125400 -1525.38381172719 -0.000004808794 -1525.38386771501 -0.000055987816 -1525.38387719419 -0.000009479189 -1525.38386638072 0.000010813472 -1525.38388144916 -0.000015068434 -1525.38388205133 -0.000000602179 -1525.38388227782 -0.000000226485 -1525.38388228086 -0.000000003037 -1525.38388228110 -0.000000000241 -1525.38388228118 -0.000000000078 -1525.38388228117 0.000000000005 -1525.38388228 23 1.518397595828e+03 -9.071281968720e+03 3.274927168070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.04D+03 1.66D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 7.32D+02 8.75D+00. 144 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.11D+00 9.15D-02. 144 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.83D-03 3.91D-03. 116 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 4.67D-07 5.69D-05. 21 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 5.31D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 1.81D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 716 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.035 -16.534 258.207 -1.173 -16.503 320.812 710.990 -53.809 451.119 7.645 -69.978 758.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11918.500S 2018-04-18T02:14:55.000+02:00 -76.44088 -18.77976 -18.77966 -14.18967 -13.97295 -9.95125 -9.94525 -9.94045 -9.93924 -9.93886 -9.93184 -9.93069 -9.92976 -9.92920 -9.92717 -9.92694 -9.92685 -9.92674 -9.92606 -9.92599 -9.92568 -9.92494 -9.92460 -9.92313 -9.92122 -9.90842 -9.90541 -9.90382 -9.90207 -6.41649 -4.63273 -4.63182 -4.63167 -1.08703 -0.93102 -0.82683 -0.80038 -0.79526 -0.79439 -0.77506 -0.72660 -0.70572 -0.69813 -0.69619 -0.69380 -0.69328 -0.69226 -0.66229 -0.62287 -0.60918 -0.57029 -0.56832 -0.56413 -0.55864 -0.55540 -0.54830 -0.52508 -0.50413 -0.48732 -0.48558 -0.47703 -0.46149 -0.44639 -0.43992 -0.43276 -0.42963 -0.42694 -0.42356 -0.42020 -0.41808 -0.41464 -0.40569 -0.39763 -0.39515 -0.39453 -0.39354 -0.38856 -0.38347 -0.37644 -0.35185 -0.34486 -0.34319 -0.33948 -0.33571 -0.32883 -0.32409 -0.32252 -0.31934 -0.31637 -0.31229 -0.30884 -0.26649 -0.25618 -0.25089 -0.24935 -0.24801 -0.24662 -0.24419 -0.24141 -0.23880 -0.23084 -0.21949 -0.21159 -0.16795 -0.11700 -0.07887 -0.07263 -0.06330 -0.06008 -0.05720 -0.04929 -0.02839 -0.01515 0.01645 0.03234 0.04197 0.04986 0.07307 0.07708 0.08196 0.08722 0.09715 0.10349 0.10798 0.11721 0.11808 0.11923 0.12190 0.12415 0.12451 0.12729 0.13062 0.13349 0.13545 0.14179 0.14338 0.14623 0.15395 0.16219 0.16590 0.17560 0.18178 0.18896 0.19829 0.20350 0.20683 0.21398 0.21533 0.22261 0.22995 0.23632 0.23940 0.24338 0.24532 0.25207 0.25250 0.26127 0.26193 0.26439 0.27230 0.27393 0.27881 0.28529 0.29037 0.29367 0.29730 0.30476 0.30695 0.31668 0.32115 0.32667 0.32906 0.33328 0.33467 0.33992 0.34317 0.34461 0.34920 0.34952 0.35040 0.35592 0.36255 0.36334 0.36840 0.37215 0.37415 0.37669 0.37868 0.38336 0.38751 0.39321 0.39459 0.39612 0.39747 0.40352 0.40839 0.41228 0.41561 0.41848 0.42273 0.42455 0.42896 0.43569 0.43839 0.44625 0.45130 0.45981 0.47004 0.47444 0.48386 0.48660 0.49374 0.50339 0.50991 0.52172 0.53038 0.53670 0.54296 0.55194 0.55526 0.57139 0.57241 0.58579 0.58943 0.59597 0.60045 0.60663 0.61097 0.61187 0.61539 0.62053 0.62493 0.63105 0.63432 0.64037 0.65947 0.66459 0.67158 0.67894 0.68251 0.69451 0.69931 0.70150 0.71375 0.71466 0.72528 0.73392 0.75279 0.75862 0.77704 0.80030 0.81901 0.83102 0.83667 0.85579 0.87980 0.88681 0.89036 0.89899 0.90572 0.91174 0.91835 0.92651 0.94047 0.95152 0.96489 0.96957 0.97900 0.98322 0.99344 1.00057 1.00838 1.02461 1.03001 1.04013 1.05351 1.06174 1.09786 1.10006 1.11442 1.12498 1.13473 1.14757 1.16915 1.17722 1.19134 1.20694 1.24600 1.26556 1.27935 1.31950 1.33849 1.35222 1.37382 1.38427 1.40731 1.48058 1.49146 1.49604 1.52985 1.56595 1.58200 1.76302 4.83923 4.90112 4.94535 6.55934 22.28280 22.29818 22.30375 22.31277 22.52291 22.53010 22.53780 22.54449 22.55254 22.55640 22.55983 22.58456 22.61992 22.62978 22.64400 22.65033 22.66579 22.66752 22.67004 22.71008 22.75458 22.76249 22.76812 22.78603 31.36762 31.61086 41.47064 41.57187 166.98936 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 P O O N N C C C C C 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 0.834425 -0.218080 -0.233288 -0.544866 0.015556 -0.101938 -0.012994 -0.024872 -0.251242 -0.301685 -0.284165 -0.275107 -0.296028 -0.292056 0.263738 -0.239492 -0.216364 -0.228062 -0.220595 -0.236734 -0.246857 -0.225956 -0.224482 -0.226374 -0.385105 -0.387167 0.357049 -0.164200 -0.407573 0.237447 0.284805 0.265122 0.311597 0.252431 0.272818 0.234377 0.238235 0.236578 0.235071 0.235718 0.245462 0.234082 0.236544 0.237576 0.261694 0.246762 0.228771 0.279421 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 29 P O O N N C C C C C C C C C C C C C C C C C C C C C C C C 0.834425 -0.218080 -0.233288 -0.544866 0.015556 -0.101938 -0.012994 -0.024872 -0.013796 -0.016881 -0.019042 0.036490 -0.043596 -0.019238 0.263738 -0.005115 0.021871 0.008517 0.014476 -0.001015 -0.001395 0.008126 0.012062 0.011202 -0.123410 -0.140405 0.357049 0.064571 -0.128151 0.00000 -3.12396078e+00 3.39010050e-02 -2.73571066e-01 3.75035221e+02 -1.65340003e+01 2.58207114e+02 -1.17313300e+00 -1.65026212e+01 3.20812281e+02 -7.8004 -4.4585 -0.0002 0.0003 0.0007 2.4284 15.6347 22.5503 28.8617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3892 22.4413 28.8242 33.2673 39.1301 53.9099 57.3045 62.5608 65.5790 76.1596 110.3522 136.6309 168.4442 176.6602 201.1596 209.3175 226.5247 230.1307 242.8475 269.4842 283.0100 297.8642 378.0960 395.0435 401.6890 402.4109 422.2845 425.8988 434.8659 448.3503 480.1092 508.0750 516.3543 521.5091 536.5505 578.7477 611.3303 612.3168 612.9143 642.1660 666.1210 668.3608 686.5971 696.1088 699.2545 702.0152 703.9522 705.8627 721.4804 754.8828 757.2858 765.0717 794.7270 811.0803 855.3888 861.2977 864.4105 867.3300 909.6885 932.4079 938.0289 942.3995 960.1667 978.4497 981.3853 983.8643 986.7365 987.7457 988.0597 989.9025 991.4031 1005.5279 1006.2150 1014.0107 1018.8566 1019.2103 1021.0626 1072.1515 1074.0403 1077.2809 1079.1931 1082.5516 1083.4409 1087.2705 1090.9562 1163.7080 1173.3443 1176.5234 1177.0758 1185.8742 1191.9958 1196.7046 1214.4302 1275.9866 1284.3731 1306.7939 1313.1766 1317.1642 1358.7459 1372.0190 1375.1384 1378.4785 1382.1219 1424.1359 1428.0116 1429.2066 1446.9182 1465.0473 1465.1628 1467.2746 1468.0897 1553.0790 1582.7854 1586.9549 1588.6602 1593.4490 1593.8099 1596.7616 1606.5740 3125.9633 3127.8817 3129.9320 3132.9904 3135.0298 3135.1480 3137.5875 3142.1109 3143.8562 3146.4236 3153.4735 3155.4515 3156.3654 3162.3501 3167.7577 3168.5171 3169.8657 3188.2959 3194.2488 5.1273 5.5658 5.2785 6.3741 4.8955 4.6647 5.3751 7.8669 5.7678 4.1401 7.2193 5.1775 5.4752 4.7357 5.3041 5.3761 5.1619 5.3598 6.1226 5.1142 6.2125 5.3278 9.6185 2.7881 2.8489 2.8454 5.3993 3.3569 6.0031 5.3813 5.4933 5.7791 6.0939 5.0831 5.0971 7.0199 6.4694 6.4655 6.4699 7.6203 6.9290 2.0248 6.4033 4.5414 2.4070 2.2085 2.1757 5.5072 8.7660 1.5679 1.5962 1.6095 1.3648 10.4584 1.3262 1.3945 1.2424 1.5173 1.3991 1.3563 1.3479 1.3677 4.8647 5.0970 1.3411 1.5666 3.3411 3.2977 2.1988 4.2672 1.4303 1.3277 1.3286 1.3258 3.2822 3.2849 2.8570 1.6813 1.6662 2.2483 2.2215 1.8376 1.8419 1.7872 2.5562 1.1198 1.0625 1.0552 1.0551 1.1247 1.1286 1.1361 8.7421 1.8104 2.2602 1.3469 1.3349 1.3270 9.1237 5.1092 7.0170 8.2701 8.7785 2.1049 2.1278 2.1298 4.4266 2.2340 2.3806 2.0796 2.0480 6.2689 5.7788 6.0641 6.1813 5.7891 5.8277 5.8707 7.2529 1.0863 1.0854 1.0857 1.0874 1.0878 1.0883 1.0872 1.0919 1.0922 1.0921 1.0962 1.0963 1.0959 1.0950 1.1015 1.1015 1.1015 1.0897 1.0951 0.0007 0.0017 0.0026 0.0042 0.0044 0.0080 0.0104 0.0181 0.0146 0.0141 0.0518 0.0569 0.0915 0.0871 0.1265 0.1388 0.1561 0.1672 0.2127 0.2188 0.2932 0.2785 0.8101 0.2564 0.2708 0.2715 0.5673 0.3588 0.6689 0.6373 0.7460 0.8790 0.9573 0.8145 0.8646 1.3853 1.4245 1.4283 1.4320 1.8515 1.8115 0.5329 1.7785 1.2966 0.6934 0.6413 0.6352 1.6167 2.6885 0.5264 0.5393 0.5551 0.5079 4.0536 0.5717 0.6095 0.5470 0.6725 0.6822 0.6947 0.6988 0.7156 2.6424 2.8750 0.7610 0.8934 1.9167 1.8956 1.2647 2.4636 0.8283 0.7909 0.7925 0.8032 2.0074 2.0105 1.7550 1.1387 1.1325 1.5373 1.5244 1.2688 1.2739 1.2448 1.7925 0.8935 0.8618 0.8606 0.8613 0.9319 0.9448 0.9586 7.5965 1.7367 2.1967 1.3552 1.3563 1.3565 9.9242 5.6666 7.8180 9.2590 9.8802 2.5153 2.5565 2.5632 5.4602 2.8251 3.0109 2.6378 2.6007 8.9090 8.5296 8.9980 9.1916 8.6605 8.7221 8.8190 11.0298 6.2539 6.2567 6.2667 6.2888 6.2990 6.3026 6.3062 6.3518 6.3603 6.3700 6.4229 6.4316 6.4327 6.4518 6.5123 6.5155 6.5212 6.5266 6.5835 0.2263 0.9708 0.1785 0.6567 0.3331 0.1021 0.7513 0.1475 0.0767 0.2849 3.2218 2.1916 2.5615 1.6968 5.0613 0.8456 2.8426 0.1231 0.2366 1.9123 4.8898 3.7055 0.8965 0.0204 0.1251 0.3733 8.7425 0.5220 3.1477 8.1829 5.6644 41.3201 56.6628 95.2981 4.8874 26.8087 0.1813 0.4038 0.2738 11.1510 3.8270 13.5802 23.3176 1.6341 41.1906 51.7379 70.6255 12.2211 35.2496 26.0811 31.6516 29.7727 26.4316 45.2780 4.6493 13.2781 0.4595 20.5931 2.4257 0.2402 1.8609 0.4978 75.9250 31.1641 1.2232 0.8001 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