Gaussian 09 GINC-KIMIK2027 CBGUSER 000242553 EM64L-G09RevD.01 17-Jan-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 337.18136099999975 0 1 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27957.inp" -scrdir="/scratch/" chk=000242553.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 000242553 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 2 3 4 7 20 21 24 16 24 38 8 9 26 10 12 11 13 11 14 15 16 27 18 28 17 29 19 30 17 31 19 32 33 22 34 35 23 36 37 39 40 41 42 43 44 25 45 46 47 1.6542 1.6568 1.4726 1.8776 1.4553 1.4623 1.2148 1.4327 1.4123 1.0229 1.5051 1.5055 1.1129 1.4309 1.3846 1.4323 1.3858 1.4661 1.3881 1.3875 1.412 1.0972 1.407 1.0891 1.4005 1.0887 1.4059 1.0866 1.4099 1.0867 1.3949 1.0889 1.0888 1.5184 1.1069 1.1087 1.5145 1.109 1.1066 1.0945 1.0981 1.1002 1.0943 1.0973 1.1056 1.5042 1.098 1.1038 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 4 1 1 16 16 24 1 1 1 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 18 10 10 17 11 11 19 6 6 12 14 14 16 13 13 19 15 15 18 2 2 2 22 22 34 3 3 3 23 23 36 20 20 20 39 39 40 21 21 21 42 42 43 5 5 6 24 24 24 45 45 46 1 1 1 1 1 1 2 3 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 3 4 7 4 7 7 20 21 24 38 38 8 9 26 9 26 26 10 12 12 11 13 13 11 14 14 10 15 15 16 27 27 18 28 28 17 29 29 19 30 30 12 17 17 16 31 31 19 32 32 18 33 33 22 34 35 34 35 35 23 36 37 36 37 37 39 40 41 40 41 41 42 43 44 43 44 44 6 25 25 45 46 47 46 47 47 102.1213 112.3659 104.4115 116.4341 99.3013 119.8762 117.7653 115.9744 126.6663 115.1938 118.1366 108.597 107.833 110.7219 103.81 112.2127 113.3143 109.6964 128.978 121.3211 109.7155 129.7144 120.5696 108.466 120.2502 131.2826 108.3095 120.5808 131.1085 117.7626 121.3016 120.9352 118.4164 121.4734 120.0973 119.0614 120.7835 120.1551 118.4652 121.0217 120.5126 122.0815 116.6286 121.2896 120.311 118.9824 120.7062 121.0569 119.1138 119.8283 120.911 119.2803 119.8081 103.8425 106.9875 111.5077 112.0259 111.8371 110.3803 104.1494 111.0059 106.4372 112.3046 112.4824 110.1621 111.8008 111.2947 110.6552 108.4085 108.3531 106.1121 111.7325 111.5162 111.4378 108.41 107.6923 105.7835 122.8508 123.5134 113.6359 112.6905 109.674 112.582 106.7034 108.1296 106.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 24 24 38 38 16 16 38 38 1 1 9 9 26 26 1 1 8 8 26 26 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 6 6 12 12 13 13 32 32 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 20 20 20 21 21 21 16 16 16 16 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 20 20 20 21 21 21 8 9 26 8 9 26 8 9 26 22 34 35 23 36 37 12 17 12 17 5 25 5 25 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 27 16 27 10 15 10 15 18 28 18 28 9 15 9 15 17 29 17 29 19 30 19 30 6 17 6 17 19 32 19 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 -32.7573 -158.2592 70.2969 -107.1639 15.616 145.7909 175.903 64.0139 -60.4722 -78.9213 169.1896 44.7035 48.9815 -62.9076 172.6063 153.4433 -87.9274 32.8548 -152.7462 -31.6773 88.2057 -0.8621 179.3466 179.815 0.0237 0.1059 -179.9386 179.4111 -0.6334 -114.0283 66.7473 0.5189 -178.7055 123.2436 -55.9808 114.6638 -65.5842 -0.4271 179.325 -122.4222 57.3298 -0.4267 179.9191 178.8675 -0.7867 179.7631 -0.5261 0.6179 -179.6713 0.1885 179.8199 -179.5899 0.0415 -179.682 1.624 0.0469 -178.6471 0.1475 -179.4313 179.75 0.1711 0.4775 -179.4627 -179.086 0.9739 -0.1257 179.6232 179.4098 -0.8412 -179.9584 -0.1767 0.3296 -179.8887 -0.0489 -179.6894 178.6636 -0.9769 -0.043 -179.821 179.8975 0.1195 0.1244 179.842 -179.6259 0.0918 179.6809 -0.5449 -0.1122 179.662 -0.0374 -179.7536 179.6005 -0.1157 170.5296 -68.0748 49.6518 55.4246 176.8202 -65.4533 -69.1043 52.2913 170.0178 -178.1233 -56.617 61.3465 61.6785 -176.8152 -58.8517 -63.279 58.2273 176.1908 119.4503 0.743 -117.9227 -60.5048 -179.2121 62.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16936 LenP2D= 51665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.07D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00224 0.00240 0.00278 0.00482 0.00500 0.00663 0.00935 0.00989 0.01187 0.01386 0.01417 0.01539 0.01602 0.01641 0.01782 0.01808 0.01895 0.02020 0.02048 0.02089 0.02090 0.02138 0.02149 0.02157 0.02175 0.02179 0.02266 0.02547 0.04030 0.04136 0.05186 0.05470 0.05646 0.05652 0.05691 0.05736 0.05778 0.05821 0.05969 0.06300 0.06775 0.07731 0.07929 0.10116 0.11168 0.11230 0.13367 0.13621 0.13885 0.15125 0.15510 0.15815 0.15896 0.15961 0.15981 0.15985 0.16000 0.16000 0.16001 0.16008 0.16019 0.16022 0.16059 0.16119 0.16249 0.16689 0.16951 0.17182 0.19122 0.20918 0.21144 0.21699 0.22000 0.22229 0.22625 0.22787 0.23104 0.23399 0.23815 0.24549 0.24660 0.25021 0.25111 0.26442 0.28490 0.30370 0.30803 0.31362 0.31733 0.32309 0.32698 0.32736 0.32908 0.32992 0.33023 0.33324 0.33551 0.33686 0.33878 0.33974 0.34006 0.34146 0.34285 0.34319 0.34530 0.34788 0.34946 0.34958 0.34971 0.35065 0.35203 0.35235 0.36097 0.36817 0.36923 0.37434 0.38849 0.39598 0.40741 0.41727 0.41922 0.43017 0.43958 0.44010 0.44579 0.45469 0.46334 0.46747 0.46787 0.47640 0.48141 0.66324 0.72628 0.97863 RFO step: Lambda=-2.49310582D-08. 1 2 3 0.00099527 0.00000121 0.00000000 0.00000080 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.31123 3.29837 2.99706 3.59098 2.81538 2.82953 2.39420 2.69563 2.63596 1.93184 2.87977 2.88128 2.09315 2.69586 2.65072 2.69957 2.65602 2.78095 2.66713 2.66741 2.68835 2.06054 2.67838 2.06837 2.66101 2.06929 2.67225 2.07062 2.69224 2.07482 2.67791 2.07021 2.07072 2.88570 2.09801 2.08982 2.88375 2.08915 2.09258 2.09022 2.08439 2.08517 2.09127 2.08659 2.08326 2.88677 2.08630 2.08594 2.08529 1.82025 1.94390 1.82314 2.03102 1.72374 2.08851 2.09505 2.07244 2.25329 2.00668 2.02306 1.98583 1.97407 1.79314 1.80733 1.94789 1.96142 1.90761 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0.00003 0.00003 -0.00011 0.00003 -0.00006 0.00007 -0.00006 0.00008 0.00004 -0.00004 0.00004 -0.00004 0.00003 0.00001 0.00003 0.00000 0.00009 0.00008 -0.00003 -0.00004 -0.00012 -0.00010 0.00003 0.00005 -0.00008 -0.00007 0.00001 0.00002 0.00003 0.00003 -0.00007 -0.00007 0.00002 0.00005 0.00001 0.00004 -0.00013 -0.00001 -0.00011 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00011 0.00011 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 0.00026 0.00023 0.00022 0.00021 0.00019 0.00017 0.00022 0.00019 0.00017 0.00008 0.00009 0.00013 0.00009 0.00010 0.00014 0.00014 0.00014 0.00019 -0.00009 0.00013 -0.00026 -0.00033 -0.00012 -0.00050 0.00005 -0.00003 0.00008 0.00004 -0.00006 -0.00007 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 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-0.00114 -0.00075 -0.00086 -0.00087 0.00024 0.00037 0.00026 0.00016 0.00029 0.00018 0.00028 0.00041 0.00030 0.00105 0.00105 0.00118 -0.00180 -0.00191 -0.00186 0.00051 0.00056 0.00059 0.00064 0.00006 0.00037 -0.00002 0.00029 0.00013 0.00009 -0.00004 -0.00009 0.00008 0.00004 -0.00009 -0.00007 0.00007 0.00010 0.00000 0.00002 0.00001 0.00004 0.00004 0.00008 0.00003 0.00019 -0.00001 0.00014 -0.00007 -0.00002 -0.00009 -0.00005 0.00001 -0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00012 -0.00001 -0.00008 0.00003 0.00000 0.00009 0.00005 -0.00002 -0.00008 -0.00017 -0.00023 -0.00001 -0.00001 0.00005 0.00004 -0.00004 -0.00012 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00005 0.00014 0.00011 0.00019 -0.00001 0.00001 0.00000 0.00002 0.00028 0.00024 0.00024 0.00024 0.00020 0.00020 0.00019 0.00014 0.00014 0.00008 0.00014 0.00023 0.00008 0.00015 0.00024 0.00018 0.00024 0.00033 -0.00082 -0.00064 -0.00097 -0.00112 -0.00094 -0.00127 3.31126 3.29833 2.99713 3.59108 2.81534 2.82944 2.39420 2.69561 2.63604 1.93183 2.87976 2.88123 2.09314 2.69586 2.65072 2.69956 2.65601 2.78097 2.66713 2.66741 2.68835 2.06054 2.67838 2.06838 2.66101 2.06929 2.67225 2.07062 2.69224 2.07482 2.67792 2.07021 2.07072 2.88571 2.09799 2.08983 2.88376 2.08915 2.09257 2.09022 2.08439 2.08518 2.09126 2.08657 2.08327 2.88687 2.08633 2.08589 2.08527 1.82015 1.94382 1.82328 2.03115 1.72373 2.08845 2.09499 2.07254 2.25330 2.00665 2.02307 1.98575 1.97397 1.79321 1.80733 1.94790 1.96152 1.90760 2.24280 2.13270 1.90956 2.26461 2.10901 1.90330 2.08564 2.29417 1.89694 2.10027 2.28591 2.05729 2.12572 2.10011 2.07095 2.10743 2.10441 2.07803 2.11277 2.09238 2.07332 2.11038 2.09948 2.14400 2.03900 2.10017 2.11251 2.08615 2.08451 2.10602 2.08869 2.08843 2.10669 2.09015 2.08632 1.85646 1.90760 1.90878 1.94011 1.95542 1.89477 1.85789 1.89693 1.89657 1.95755 1.95690 1.89610 1.92186 1.92702 1.93315 1.89768 1.89494 1.88829 1.91043 1.93301 1.93549 1.88905 1.89393 1.90091 2.16005 2.12202 2.00111 1.99161 1.90126 1.90082 1.89726 1.89841 1.87080 -0.59382 -2.79809 1.20705 -1.71860 0.42982 2.68901 -3.10102 1.12628 -0.99251 -1.22801 2.99928 0.88049 0.99262 -1.06327 3.10112 2.91497 -1.27214 0.79997 -2.98545 -0.87361 1.18688 -0.06839 3.07664 3.09350 -0.04466 0.00392 -3.13960 3.12506 -0.01846 -2.15822 0.99680 -0.00842 -3.13658 2.10554 -1.02263 2.16565 -0.97604 0.00810 -3.13359 -2.09665 1.04485 0.00582 -3.12412 3.13500 0.00505 3.12767 -0.02661 0.00105 3.12996 -0.00498 3.12601 3.13670 -0.01550 -3.12626 0.04524 0.01522 -3.09646 -0.00053 -3.13000 3.12754 -0.00193 -0.00665 3.13748 -3.13356 0.01057 0.00580 -3.13926 3.13409 -0.01097 3.13971 -0.00543 0.01061 -3.13454 -0.00573 -3.13651 3.10601 -0.02477 0.00234 -3.13471 3.14142 0.00437 0.00364 3.13785 -3.13451 -0.00030 -3.14111 -0.00406 0.00383 3.14088 -0.00372 -3.13795 3.12706 -0.00717 3.13564 -1.05185 1.03942 1.06074 -3.12674 -1.03547 -1.06269 1.03301 3.12428 -3.12781 -1.04633 1.06631 1.08284 -3.11886 -1.00622 -1.05609 1.02539 3.13803 -3.12230 1.03740 -0.99765 0.02117 -2.10231 2.14582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.006574 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.780338e-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 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 2 3 4 7 20 21 24 16 24 38 8 9 26 10 12 11 13 11 14 15 16 27 18 28 17 29 19 30 17 31 19 32 33 22 34 35 23 36 37 39 40 41 42 43 44 25 45 46 47 1.7522 1.7454 1.586 1.9003 1.4898 1.4973 1.267 1.4265 1.3949 1.0223 1.5239 1.5247 1.1076 1.4266 1.4027 1.4286 1.4055 1.4716 1.4114 1.4115 1.4226 1.0904 1.4173 1.0945 1.4081 1.095 1.4141 1.0957 1.4247 1.0979 1.4171 1.0955 1.0958 1.527 1.1102 1.1059 1.526 1.1055 1.1073 1.1061 1.103 1.1034 1.1067 1.1042 1.1024 1.5276 1.104 1.1038 1.1035 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 4 1 1 16 16 24 1 1 1 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 18 10 10 17 11 11 19 6 6 12 14 14 16 13 13 19 15 15 18 2 2 2 22 22 34 3 3 3 23 23 36 20 20 20 39 39 40 21 21 21 42 42 43 5 5 6 24 24 24 45 45 46 1 1 1 1 1 1 2 3 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 3 4 7 4 7 7 20 21 24 38 38 8 9 26 9 26 26 10 12 12 11 13 13 11 14 14 10 15 15 16 27 27 18 28 28 17 29 29 19 30 30 12 17 17 16 31 31 19 32 32 18 33 33 22 34 35 34 35 35 23 36 37 36 37 37 39 40 41 40 41 41 42 43 44 43 44 44 6 25 25 45 46 47 46 47 47 104.2926 111.3774 104.4585 116.3691 98.763 119.6627 120.0374 118.7421 129.1039 114.974 115.9129 113.7799 113.1058 102.7393 103.5523 111.6057 112.3812 109.2979 128.5031 122.1944 109.4089 129.7555 120.8356 109.0511 119.4995 131.4452 108.6873 120.3379 130.9712 117.8734 121.7965 120.326 118.6574 120.7452 120.5748 119.0616 121.053 119.8852 118.7927 120.9157 120.2914 122.8432 116.8248 120.3317 121.0379 119.528 119.4335 120.6665 119.6722 119.6584 120.7038 119.7566 119.5382 106.3707 109.294 109.3661 111.1601 112.0411 108.5577 106.4536 108.6821 108.6592 112.1645 112.12 108.6409 110.1146 110.4127 110.7589 108.7296 108.5711 108.1911 109.4596 110.7524 110.9022 108.2322 108.5179 108.9069 123.7657 121.5734 114.6607 114.1276 108.9239 108.9047 108.7099 108.7716 107.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 24 24 38 38 16 16 38 38 1 1 9 9 26 26 1 1 8 8 26 26 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 6 6 12 12 13 13 32 32 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 20 20 20 21 21 21 16 16 16 16 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 20 20 20 21 21 21 8 9 26 8 9 26 8 9 26 22 34 35 23 36 37 12 17 12 17 5 25 5 25 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 27 16 27 10 15 10 15 18 28 18 28 9 15 9 15 17 29 17 29 19 30 19 30 6 17 6 17 19 32 19 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 -33.9577 -160.2514 69.2243 -98.4252 24.6766 154.1192 -177.6891 64.5096 -56.8818 -70.3692 171.8295 50.438 56.8568 -60.9445 177.6641 166.9551 -72.9485 45.7676 -170.9502 -49.945 68.1099 -3.9474 176.2462 177.2108 -2.5956 0.2209 -179.9071 179.0537 -1.0744 -123.664 57.1076 -0.4797 -179.7081 120.6338 -58.5946 124.0878 -55.9192 0.4604 -179.5467 -120.1288 59.8641 0.3333 -179.0016 179.6198 0.2849 179.2 -1.5352 0.0606 179.3254 -0.2814 179.1085 179.7249 -0.8852 -179.1219 2.5946 0.8703 -177.4132 -0.0326 -179.3352 179.1952 -0.1075 -0.3778 179.7717 -179.5391 0.6104 0.3303 -179.8663 179.5649 -0.6317 179.8938 -0.3064 0.6177 -179.5824 -0.3279 -179.7082 177.9586 -1.4217 0.1361 -179.5988 179.9883 0.2535 0.2087 179.7868 -179.596 -0.0179 -179.9754 -0.2403 0.2131 179.9481 -0.2129 -179.792 179.1676 -0.4115 179.6427 -60.28 59.541 60.7624 -179.1604 -59.3394 -60.8985 59.1788 178.9998 -179.2149 -59.9581 61.0818 62.0375 -178.7057 -57.6659 -60.5199 58.7369 179.7768 -178.8478 59.4755 -57.1058 1.2772 -120.3995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.18136099999975 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.654230 0.000000 1.656835 2.575386 0.000000 1.472640 2.599828 2.661977 0.000000 5.234358 6.628289 4.215736 5.674047 0.000000 5.704298 7.279958 5.321355 5.833200 2.309011 0.000000 1.877573 2.794244 2.697400 2.906645 5.014568 5.089548 0.000000 2.755528 4.102435 3.271746 3.290818 4.152463 3.726919 1.505076 0.000000 2.742854 3.189549 4.015519 3.384678 6.377788 6.080383 1.505531 2.369314 0.000000 3.690796 4.902434 4.567885 3.873387 5.241131 4.216966 2.400919 1.430899 2.349557 0.000000 3.687364 4.464873 4.923358 3.925788 6.479205 5.662875 2.402714 2.350739 1.432306 1.466127 0.000000 3.414998 4.908577 3.305936 3.874304 2.814232 2.489055 2.608430 1.384571 3.731587 2.454441 3.668827 0.000000 3.398993 3.148341 4.756108 4.042029 7.626952 7.457561 2.617904 3.735325 1.385831 3.664807 2.447660 5.073203 0.000000 4.863609 6.203304 5.580168 4.822248 5.307586 3.716207 3.714837 2.444471 3.713960 1.388078 2.600326 2.850022 4.979773 0.000000 4.859619 5.412347 6.224155 4.918845 7.796214 6.775234 3.717928 3.713545 2.449208 2.597981 1.387465 4.983056 2.842995 3.294186 0.000000 4.659164 6.214074 4.611919 4.820706 2.929640 1.432731 3.845530 2.394180 4.701200 2.786286 4.230229 1.411997 6.085579 2.437640 5.357387 0.000000 5.261259 6.765809 5.595214 5.230109 4.316646 2.418915 4.276980 2.789254 4.699148 2.403468 3.824231 2.459529 6.051331 1.400479 4.672392 1.409866 0.000000 4.643227 4.391238 6.096509 5.008304 8.774656 8.329060 3.852723 4.704061 2.399183 4.228312 2.783854 6.086484 1.407028 5.357188 2.436623 6.909462 6.607755 0.000000 5.242800 5.366598 6.714629 5.380325 8.847987 8.038599 4.274389 4.696444 2.786235 3.822006 2.400205 6.050590 2.439379 4.675935 1.405882 6.607710 6.034559 1.394914 0.000000 2.664111 1.455330 2.820771 3.890753 6.777643 7.752766 3.350132 4.735722 3.939550 5.710728 5.325250 5.394707 3.800517 7.033586 6.319340 6.789226 7.497811 5.106502 6.212126 0.000000 2.646795 3.548635 1.462274 2.974432 4.195034 5.497339 3.994217 4.265205 5.250619 5.498364 6.005050 3.994436 6.008924 6.312554 7.278366 5.066060 6.125330 7.286827 7.834875 3.896687 0.000000 3.857597 2.341140 4.038881 4.797188 8.120555 9.186266 4.782445 6.182698 5.155498 7.077848 6.550933 6.858403 4.716745 8.413242 7.394386 8.241471 8.928452 5.839598 7.072460 1.518406 4.796057 0.000000 3.848203 4.813978 2.348373 4.304808 3.229923 5.021460 4.736474 4.730700 6.158328 6.063598 6.812595 4.041691 7.051534 6.699893 8.160018 4.955939 6.222567 8.366831 8.848115 4.872476 1.514545 5.843793 0.000000 5.917259 7.422213 5.140054 6.174948 1.214775 1.412292 5.540204 4.406895 6.756548 5.224741 6.598172 3.026751 8.084896 4.970290 7.822424 2.542418 3.766094 9.110587 8.998102 7.712796 5.116801 9.095191 4.286128 0.000000 7.367489 8.872943 6.516009 7.539996 2.399157 2.441410 7.043589 5.879711 8.240544 6.594505 8.007605 4.509516 9.578658 6.156388 9.179583 3.824782 4.831742 10.577604 10.403148 9.137608 6.314330 10.487377 5.312519 1.504171 0.000000 2.498516 3.034053 2.790129 3.792082 5.001231 5.384801 1.112915 2.184103 2.198059 3.193291 3.200194 2.966635 3.003673 4.435210 4.446536 4.272979 4.866387 4.303474 4.878629 3.072791 4.218559 4.566600 4.746437 5.657856 7.142182 0.000000 3.377513 4.789214 2.739173 4.023970 2.105491 2.750579 2.910676 2.167847 4.283303 3.456421 4.516704 1.097241 5.521469 3.947251 5.880519 2.188736 3.455427 6.682240 6.831594 5.064453 3.331881 6.503628 3.110479 2.734323 4.225537 2.996911 0.000000 3.353582 2.601483 4.563730 4.193156 7.856562 7.991321 2.925581 4.291816 2.163970 4.512591 3.445600 5.526303 1.089119 5.876458 3.931844 6.685838 6.835647 2.168602 3.422147 3.002061 5.831918 3.756006 6.907111 8.457439 9.961543 3.053939 5.779118 0.000000 5.704233 6.949242 6.569356 5.540428 6.338774 4.581267 4.558609 3.438479 4.249512 2.158466 2.917396 3.938743 5.363315 1.088728 3.134371 3.424792 2.162996 5.462734 4.533799 7.846983 7.298133 9.175118 7.750995 5.908305 6.990481 5.304515 5.035965 6.355220 0.000000 5.702902 6.401718 7.016035 5.610601 8.134426 6.824215 4.560457 4.248854 3.441787 2.916627 2.158646 5.369437 3.929577 3.137010 1.086614 5.465527 4.530046 3.420595 2.169907 7.346612 7.984161 8.446905 8.796879 7.999285 9.263907 5.310816 6.364127 5.018348 2.625701 0.000000 6.300368 7.825919 6.596577 6.161509 4.833430 2.629877 5.361971 3.875962 5.720291 3.383700 4.732517 3.444372 7.048298 2.148767 5.403700 2.175644 1.086727 7.502697 6.800877 8.577985 7.014993 10.003729 7.017684 4.041244 4.811911 5.939069 4.354242 7.872781 2.473975 5.071650 0.000000 5.380488 4.828832 6.821632 5.754266 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AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752229 0.000000 1.745421 2.761679 0.000000 1.585976 2.758907 2.832103 0.000000 5.272097 6.733226 4.087936 5.775246 0.000000 5.810711 7.440111 5.262092 6.107220 2.348487 0.000000 1.900267 2.888603 2.769136 3.018166 5.154416 5.129939 0.000000 2.875525 4.274080 3.322072 3.553880 4.280708 3.752335 1.523907 0.000000 2.865270 3.379090 4.168258 3.573526 6.532152 6.131826 1.524708 2.394991 0.000000 3.880586 5.139823 4.667028 4.243587 5.366047 4.252540 2.407149 1.426588 2.356603 0.000000 3.878907 4.715750 5.070033 4.255894 6.616283 5.704747 2.411040 2.360369 1.428552 1.471618 0.000000 3.487513 5.038963 3.259950 4.096504 2.921120 2.501960 2.636552 1.402702 3.774026 2.476903 3.700203 0.000000 3.485707 3.299129 4.939856 4.137811 7.801084 7.528943 2.653510 3.780973 1.405505 3.692076 2.464660 5.134986 0.000000 5.093073 6.483518 5.680949 5.264898 5.411506 3.735880 3.741976 2.451546 3.743448 1.411384 2.628161 2.869231 5.028362 0.000000 5.093854 5.712172 6.419602 5.289550 7.951906 6.833044 3.750789 3.744834 2.463778 2.623375 1.411534 5.035074 2.862030 3.331341 0.000000 4.796136 6.403317 4.595559 5.139403 2.999261 1.426468 3.886165 2.420181 4.755547 2.828326 4.278286 1.422613 6.159602 2.466035 5.422581 0.000000 5.456610 7.011555 5.640583 5.637952 4.396585 2.428717 4.305415 2.797898 4.734614 2.430159 3.856020 2.469933 6.106430 1.408147 4.716883 1.424673 0.000000 4.793139 4.605350 6.312440 5.186853 8.957629 8.409685 3.898916 4.758344 2.427959 4.268706 2.817579 6.158630 1.417339 5.416231 2.460526 6.994845 6.673487 0.000000 5.459242 5.654689 6.939736 5.681929 9.021757 8.108830 4.321288 4.743107 2.814197 3.856525 2.432046 6.116446 2.462888 4.722523 1.414095 6.684666 6.088941 1.417089 0.000000 2.811298 1.489834 3.079579 4.110037 6.943884 7.892804 3.493014 4.899433 4.124503 5.889614 5.516033 5.529925 3.981597 7.234097 6.539105 6.947245 7.677733 5.304144 6.438176 0.000000 2.793191 3.695735 1.497321 3.224956 4.118597 5.660647 4.156573 4.495670 5.496918 5.804259 6.314274 4.152889 6.236671 6.660555 7.643104 5.284748 6.430933 7.575851 8.188455 4.066757 0.000000 4.074671 2.415350 4.446151 5.097963 8.392777 9.405537 4.884856 6.345206 5.246517 7.232558 6.672740 7.037380 4.746695 8.610659 7.523860 8.451125 9.137780 5.879867 7.172387 1.527044 5.176861 0.000000 4.071148 4.931839 2.421785 4.668380 3.454965 5.475591 5.045599 5.157340 6.515267 6.542484 7.251252 4.461934 7.358346 7.240314 8.638765 5.437415 6.759517 8.726590 9.288674 4.954483 1.526012 6.080405 0.000000 6.002626 7.571347 5.070722 6.369496 1.266958 1.394891 5.632795 4.475823 6.854094 5.284414 6.670635 3.080871 8.205453 4.998470 7.906862 2.547653 3.772544 9.233628 9.102394 7.887374 5.198317 9.373743 4.680176 0.000000 7.488214 9.054143 6.480311 7.772141 2.442443 2.461199 7.157994 5.966505 8.355757 6.667640 8.093102 4.584292 9.718038 6.190981 9.272274 3.850034 4.847611 10.715704 10.516941 9.337549 6.425807 10.807459 5.710911 1.527615 0.000000 2.401289 2.951238 2.753026 3.824040 5.180114 5.422360 1.107648 2.189119 2.199483 3.172059 3.179920 2.992582 3.033325 4.430280 4.447220 4.300879 4.870486 4.333739 4.899593 3.044956 4.246753 4.488570 4.916105 5.774726 7.279296 0.000000 3.357095 4.841558 2.595583 4.115652 2.220422 2.758853 2.938138 2.183649 4.324932 3.470828 4.542003 1.090392 5.583656 3.959576 5.927733 2.186150 3.458733 6.752826 6.895285 5.168538 3.354316 6.677473 3.443672 2.806141 4.322370 3.046188 0.000000 3.335011 2.614047 4.718859 4.136534 8.019521 8.054449 2.949606 4.329959 2.178612 4.533713 3.459812 5.577982 1.094534 5.920639 3.956150 6.750115 6.884220 2.187477 3.455816 3.148328 5.971345 3.718673 7.113060 8.575466 10.102285 3.093149 5.833018 0.000000 5.968760 7.270643 6.703334 6.026750 6.441334 4.600578 4.594208 3.453505 4.285185 2.187579 2.954928 3.964188 5.417270 1.095021 3.175961 3.454919 2.172221 5.526962 4.583015 8.069235 7.687775 9.383926 8.318119 5.929580 7.011154 5.302458 5.054504 6.407168 0.000000 5.965942 6.730954 7.213568 6.040102 8.281354 6.876914 4.596815 4.278155 3.462734 2.944398 2.186850 5.418914 3.957733 3.169443 1.095726 5.526780 4.570420 3.453004 2.182514 7.578119 8.383450 8.602802 9.321295 8.069562 9.337787 5.311357 6.408179 5.051779 2.661455 0.000000 6.516642 8.096333 6.647021 6.599600 4.888014 2.627099 5.402174 3.895784 5.769442 3.425523 4.780808 3.459325 7.117393 2.170788 5.463730 2.184613 1.097947 7.583533 6.869765 8.770245 7.337008 10.233739 7.571707 4.016678 4.785634 5.952175 4.359543 7.935203 2.494889 5.127445 0.000000 5.513720 5.017780 7.052207 5.883604 9.940211 9.481678 4.816601 5.797311 3.422190 5.362661 3.912985 7.190085 2.178596 6.505981 3.447932 8.072025 7.768954 1.095507 2.178222 5.626960 8.282083 5.927473 9.473251 10.270144 11.763370 5.151482 7.725415 2.516532 6.578257 4.350864 8.674880 0.000000 6.517310 6.647525 8.026368 6.645051 10.043211 9.008726 5.415898 5.776208 3.909891 4.781215 3.427346 7.127335 3.450101 5.471105 2.176813 7.595408 6.871151 2.177145 1.095778 7.426743 9.255792 8.055936 10.374984 10.062594 11.443815 5.979120 7.945317 4.354203 5.142954 2.510635 7.554696 2.499410 0.000000 3.152830 2.131953 3.467004 4.598299 6.961639 7.715845 3.177662 4.593267 3.685636 5.489794 5.055111 5.321934 3.531692 6.837492 6.036803 6.706124 7.348646 4.827107 5.929573 1.110216 4.698534 2.188242 5.450192 7.817314 9.282963 2.500045 5.072933 2.778313 7.632701 7.070510 8.437472 5.181957 6.911044 0.000000 2.941838 2.129619 2.554321 4.275093 6.293638 7.525447 3.769714 4.979621 4.728871 6.154506 6.035012 5.330229 4.846768 7.411247 7.191070 6.746743 7.653904 6.223997 7.259545 1.105886 3.369608 2.195978 4.040279 7.338034 8.724475 3.233388 4.766933 4.129991 8.336923 8.179068 8.721771 6.639192 8.289498 1.799185 0.000000 2.935341 4.137331 2.127118 2.834122 4.058098 5.349367 4.321811 4.427249 5.563454 5.607334 6.200423 4.041536 6.388027 6.334707 7.485334 4.999538 6.065321 7.637601 8.115774 4.816478 1.105530 5.920421 2.196326 4.975377 6.163721 4.668249 3.402877 6.257280 7.320441 8.138967 6.907296 8.391426 9.151887 5.432987 4.281075 0.000000 3.080031 3.488789 2.128178 3.421842 5.201070 6.760118 4.705674 5.302797 5.914281 6.565270 6.881463 5.143136 6.433427 7.528097 8.146812 6.328277 7.416200 7.769526 8.528166 3.808679 1.107347 4.643229 2.197165 6.299512 7.498634 4.757276 4.391394 6.002570 8.521801 8.961984 8.349935 8.355640 9.574568 4.647833 3.118090 1.797503 0.000000 6.716914 8.364132 6.262208 6.916320 3.220651 1.022284 5.950085 4.496291 6.813201 4.736647 6.208057 3.378588 8.218677 3.931291 7.203981 2.076354 2.525103 8.988010 8.544806 8.856554 6.640476 10.370086 6.450452 2.058422 2.523045 6.286684 3.760799 8.826204 4.609316 7.094913 2.272141 10.076059 9.372399 8.644540 8.524327 6.263725 7.737402 0.000000 4.942764 3.392317 5.052424 6.088859 8.805783 9.934292 5.577373 7.007178 5.996619 7.939901 7.417115 7.623057 5.505802 9.303373 8.275263 9.039900 9.781889 6.614303 7.914517 2.171878 5.772321 1.106098 6.455794 9.828016 11.223478 4.995924 7.193146 4.484184 10.096143 9.351746 10.873086 6.621081 8.783747 2.535350 2.547081 6.631521 5.246812 10.909821 0.000000 4.252428 2.661469 4.558797 5.021983 8.582106 9.725752 5.425897 6.825766 5.865142 7.760780 7.265137 7.430033 5.420655 9.112655 8.140838 8.836434 9.579136 6.545322 7.817118 2.173345 4.982951 1.103012 5.949763 9.611180 11.009250 5.165105 7.002282 4.420499 9.908955 9.205661 10.664412 6.587841 8.697032 3.103014 2.539163 5.679931 4.250589 10.703819 1.795440 0.000000 4.394870 2.660650 5.118936 5.291670 9.075222 9.866645 5.030105 6.545107 5.062004 7.241931 6.473454 7.418295 4.289513 8.648627 7.142600 8.799298 9.331757 5.240246 6.603866 2.178039 5.952963 1.103427 6.975138 9.973930 11.448413 4.739954 7.207582 3.200901 9.321049 8.236655 10.427612 5.123948 7.399111 2.534625 3.110291 6.581305 5.462642 10.792660 1.793995 1.787207 0.000000 4.926522 5.742423 3.394715 5.281121 3.986320 6.089787 6.056237 6.121416 7.495505 7.469726 8.205708 5.365681 8.316960 8.095908 9.578148 6.211595 7.538309 9.672058 10.232717 5.814418 2.163003 6.801672 1.106650 5.163148 5.982529 5.991754 4.371564 8.048470 9.160914 10.237225 8.278972 10.400260 11.309217 6.413808 4.883438 2.545467 2.536004 7.007582 7.171205 6.521730 7.724325 0.000000 4.381282 4.926176 2.669377 5.253589 4.011427 6.078603 5.235617 5.530078 6.705342 6.952543 7.564093 4.927477 7.444839 7.742257 8.951398 5.996343 7.323328 8.849134 9.514135 4.616606 2.177612 5.668347 1.104174 5.273147 6.294334 4.876588 3.880146 7.093711 8.827489 9.695769 8.174547 9.537644 10.608080 5.063726 3.584889 3.110827 2.543164 7.070982 5.869041 5.605869 6.641713 1.791224 0.000000 4.290817 5.413351 2.680318 4.896458 2.361746 4.471131 4.909294 4.714021 6.412812 6.072119 6.965486 3.781273 7.419139 6.603257 8.368584 4.588159 5.966579 8.746945 9.160359 5.487415 2.178173 6.761440 1.102416 3.600765 4.631944 4.807223 2.731358 7.322908 7.689121 8.955283 6.708310 9.581711 10.242054 5.805533 4.641146 2.537664 3.111945 5.431673 7.141380 6.758225 7.596246 1.793024 1.795378 0.000000 8.115542 9.735332 7.275418 8.318909 3.366998 2.574215 7.633369 6.311786 8.699881 6.795690 8.259395 5.000000 10.092587 6.099046 9.331777 3.990212 4.698151 10.982705 10.643005 10.093193 7.307315 11.586597 6.712240 2.220649 1.104025 7.829810 4.959916 10.577931 6.786499 9.267400 4.389088 12.055797 11.507046 9.981302 9.556502 6.965692 8.394750 2.181162 12.037982 11.825136 12.162715 7.008717 7.321397 5.634319 0.000000 7.977447 9.439352 6.820397 8.433517 2.758215 3.182137 7.591621 6.487244 8.844394 7.265974 8.661336 5.102867 10.180158 6.859160 9.868427 4.501056 5.547253 11.221418 11.081118 9.555034 6.796819 11.012081 5.888624 2.155408 1.103832 7.556818 4.723683 10.510446 7.699217 9.973419 5.520199 12.252312 12.025699 9.452598 8.875975 6.696645 7.845037 3.291653 11.325189 11.252768 11.705044 6.164801 6.305839 4.811234 1.794198 0.000000 7.700057 9.273654 6.635665 7.835214 2.743337 3.197808 7.629197 6.511827 8.869963 7.274201 8.672840 5.134780 10.207473 6.854997 9.874277 4.514494 5.541794 11.242430 11.092906 9.614192 6.331174 11.036360 5.574527 2.154905 1.103489 7.806166 4.770177 10.538967 7.686273 9.969870 5.500131 12.274072 12.033449 9.682522 8.949081 5.978288 7.354297 3.307306 11.482762 11.130040 11.718362 5.646381 6.259631 4.568299 1.794612 1.776429 0.000000 0.2498064 0.1638801 0.1061129 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16756 LenP2D= 50728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1431.94768645705 -1431.81086421386 0.136822243192 -1432.35466457711 -0.543800363248 -1432.50994034382 -0.155275766710 -1432.61877430649 -0.108833962674 -1432.62461618212 -0.005841875623 -1432.62549834608 -0.000882163965 -1432.62580148498 -0.000303138896 -1432.62582825777 -0.000026772795 -1432.62577589628 0.000052361491 -1432.62577968443 -0.000003788151 -1432.62577706534 0.000002619093 -1432.62578466730 -0.000007601956 -1432.62578479098 -0.000000123684 -1432.62578479943 -0.000000008448 -1432.62578479960 -0.000000000171 -1432.62578479963 -0.000000000028 -1432.62578479969 -0.000000000063 -1432.62578480 18 1.427824541868e+03 -8.243784214430e+03 2.940444410261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. -1.40542344e+00 -7.21883667e-01 -9.07978899e-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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006211950 -0.013579921 -0.101483370 0.025776278 0.010705683 0.002483609 -0.022148102 0.010144437 -0.011274319 -0.008461673 -0.027779418 0.123125046 0.032190930 0.059099231 -0.021404848 0.003529371 0.004689561 -0.001466526 -0.000163994 -0.000355694 -0.000732946 0.004262513 -0.016534764 -0.000918766 -0.007549405 -0.012769496 -0.001860492 0.012221062 0.013522638 -0.004465245 -0.009408426 0.014109771 -0.003215529 -0.003787280 0.014135368 -0.004512611 0.007233934 0.005448555 -0.002812258 -0.004650683 -0.010063882 0.003669885 0.004628030 -0.008891723 0.002890116 -0.019512810 0.002615184 -0.000011435 0.003126751 -0.002874222 0.001146342 0.010623976 0.007043532 -0.003344655 0.000941073 -0.012304527 0.003984823 0.012272306 0.009544400 -0.008487655 -0.011336949 0.014525794 -0.000094168 0.005816051 0.004059977 -0.000875035 -0.009413214 -0.003514037 -0.002242946 -0.023603148 -0.063319708 0.021006865 -0.016946332 0.007375873 -0.001673506 0.001367952 0.004956309 0.007804117 0.001182467 -0.006574938 0.001351026 0.001120256 0.002687974 -0.000952492 0.000534136 -0.004257890 0.001263131 -0.001568831 -0.005671911 0.001924339 -0.006351196 -0.003471035 0.001449515 0.004695188 0.000058764 -0.000366175 0.003594137 -0.003272943 0.000836820 -0.000401093 0.002530031 -0.004867323 0.002511025 -0.002930876 -0.000187319 0.001871132 0.001282065 -0.001925535 -0.002519844 0.001371986 0.004747523 -0.001469407 0.001881577 -0.000660952 0.001051189 0.003764462 -0.006576554 -0.003637169 0.002020985 0.001967428 0.001848342 -0.002993644 -0.001205831 -0.003564779 0.005223094 0.004932658 0.002861856 0.004441947 -0.002774079 0.001875252 0.002675646 0.002934730 -0.000223425 -0.005339050 -0.002109308 0.003276722 -0.000589747 0.000095470 0.000093882 -0.002825421 0.004888435 0.123125046 0.017337763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.66552730450 -1432.66554145646 -0.000014151964 -1432.66554123336 0.000000223097 -1432.66554152415 -0.000000290786 -1432.66554153143 -0.000000007279 -1432.66554153755 -0.000000006120 -1432.66554153786 -0.000000000306 -1432.66554153785 0.000000000010 -1432.66554153783 0.000000000019 -1432.66554154 9 1.426200680803e+03 -8.115075442356e+03 2.877138975053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 V V V V V V V V V V V V V -76.478883 -18.779949 -18.777900 -18.744744 -18.731397 -14.054116 -10.017214 -9.962694 -9.954853 -9.945351 -9.941166 -9.924087 -9.920335 -9.919373 -9.916939 -9.916576 -9.916319 -9.914044 -9.908678 -9.908356 -9.907146 -9.906836 -9.905401 -9.892031 -9.875170 -6.449717 -4.666888 -4.666160 -4.664115 -0.959467 -0.949173 -0.913171 -0.872782 -0.865103 -0.816967 -0.772292 -0.738562 -0.708750 -0.690628 -0.684927 -0.680743 -0.676845 -0.649431 -0.642167 -0.595987 -0.574500 -0.559061 -0.552876 -0.547305 -0.530157 -0.517544 -0.510781 -0.482776 -0.468363 -0.455338 -0.441347 -0.436299 -0.433297 -0.420115 -0.417055 -0.413900 -0.409393 -0.398130 -0.394927 -0.387445 -0.379147 -0.373999 -0.373110 -0.369234 -0.361540 -0.359969 -0.355738 -0.348409 -0.342262 -0.337857 -0.330948 -0.327364 -0.323127 -0.317625 -0.316525 -0.308905 -0.304069 -0.299019 -0.294584 -0.281817 -0.275505 -0.246078 -0.242150 -0.236289 -0.232961 -0.229310 -0.226657 -0.216120 -0.213132 -0.189093 -0.072247 -0.060669 -0.036999 -0.031931 -0.016802 0.005429 0.016584 0.036354 0.038840 0.065659 0.068535 0.075667 0.083815 0.093560 0.098868 0.101096 0.102840 0.113365 0.117655 0.121117 0.127752 0.132000 0.136324 0.138643 0.144733 0.152454 0.153079 0.158528 0.160221 0.162398 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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 P O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.293105 -0.504660 -0.539061 -0.604641 -0.260726 -0.459987 -0.898452 0.382214 0.368167 0.182644 0.164085 -0.544384 -0.397589 -0.385627 -0.399568 0.529918 -0.490545 -0.247376 -0.229494 -0.218127 -0.215235 -0.659764 -0.689636 0.219641 -0.782283 0.316675 0.343462 0.268798 0.243582 0.240029 0.220107 0.227275 0.226670 0.200483 0.236210 0.240293 0.208348 0.305145 0.205932 0.235070 0.227377 0.202544 0.213898 0.293364 0.213974 0.258507 0.259640 0.00000 -1.25172084e+00 -9.03974770e-01 -1.34262354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1816 -2.2977 -3.4126 5.2007 -122.7300 -132.3055 -167.2775 11.5957 -12.0227 -7.5520 18.0410 8.4655 -26.5065 11.5957 -12.0227 -7.5520 -146.3303 -84.1625 -35.7305 -4.2660 -96.3351 -14.2483 -27.6640 -15.6858 7.5720 -29.9595 -6507.6043 -4643.0212 -667.0903 156.7325 -0.8083 2.7564 -47.6356 22.6531 -35.1105 -1978.0938 -1459.1179 -983.1229 -49.8385 -46.9175 -6.4845 0 -1432.6655415 5.815E-9 1.211E-5 13.4130216,6.293917,-19.7069386,8.6211079,-8.9385829,-5.614694 C01 [X(C19H22N1O4P1)] -1.2517208 -0.9039748 -1.3426235 @ -0.000027181 0.000013657 -0.000057327 0.000021009 0.000023146 -0.000002322 0.000007964 0.000007112 0.000013834 0.000012564 -0.000011820 0.000053704 0.000003904 -0.000004572 0.000015435 0.000003329 -0.000008517 0.000010565 0.000017405 -0.000020957 -0.000028178 -0.000013579 0.000010158 0.000000781 -0.000013561 -0.000003426 0.000009781 -0.000001570 -0.000007658 0.000003527 0.000000374 -0.000004992 0.000000811 -0.000003103 0.000002591 0.000010018 -0.000013457 -0.000002284 -0.000001441 -0.000006678 0.000007618 0.000003677 -0.000005317 -0.000002560 -0.000001806 -0.000003879 -0.000000011 0.000014735 -0.000006682 0.000005330 0.000004199 0.000001219 -0.000004895 -0.000002844 -0.000007164 -0.000006630 -0.000002555 -0.000008044 -0.000029364 -0.000008076 0.000025875 -0.000022981 -0.000014485 0.000006103 -0.000006192 -0.000009624 0.000009823 0.000019223 -0.000021645 -0.000001406 0.000024621 -0.000027552 -0.000016081 0.000028233 0.000008816 -0.000004998 -0.000004259 -0.000001418 0.000003900 0.000000097 -0.000002972 0.000002565 -0.000002651 -0.000006191 -0.000007325 -0.000000009 0.000002581 -0.000007591 -0.000002698 0.000001626 -0.000005134 0.000003467 0.000002566 -0.000004053 -0.000010035 -0.000004556 -0.000006253 -0.000006729 -0.000001567 0.000006131 -0.000003723 -0.000001845 0.000007870 0.000005822 -0.000002282 -0.000003132 0.000009253 -0.000000517 0.000005885 -0.000001180 0.000005582 0.000001620 0.000008978 0.000009695 0.000003289 -0.000008790 -0.000006813 0.000007345 -0.000006729 -0.000007038 0.000005490 -0.000008288 -0.000006787 0.000003589 -0.000000600 -0.000000288 0.000006832 0.000002865 0.000003419 0.000006638 0.000002834 0.000015048 0.000002310 0.000007881 0.000004715 -0.000005644 0.000000534 0.000018184 -0.000001205 0.000009128 0.000006829 337.18136099999975 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242553 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.18136099999975 0 1 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18590.inp" -scrdir="/scratch/" chk=000242553-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 000242553 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000097 0.000025 0.025108 0.006935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2379.0702915448 302 700 302 95 95 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 47 47 47 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 0 337.18136099999975 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752229 0.000000 1.745421 2.761679 0.000000 1.585976 2.758908 2.832104 0.000000 5.272097 6.733225 4.087936 5.775246 0.000000 5.810711 7.440111 5.262092 6.107220 2.348486 0.000000 1.900266 2.888602 2.769136 3.018166 5.154415 5.129939 0.000000 2.875526 4.274080 3.322073 3.553880 4.280708 3.752336 1.523907 0.000000 2.865270 3.379089 4.168258 3.573526 6.532151 6.131826 1.524708 2.394990 0.000000 3.880586 5.139822 4.667027 4.243587 5.366046 4.252541 2.407149 1.426587 2.356603 0.000000 3.878907 4.715750 5.070034 4.255894 6.616283 5.704748 2.411041 2.360369 1.428553 1.471618 0.000000 3.487513 5.038963 3.259950 4.096504 2.921119 2.501960 2.636552 1.402703 3.774025 2.476903 3.700203 0.000000 3.485707 3.299129 4.939856 4.137812 7.801084 7.528943 2.653510 3.780973 1.405506 3.692075 2.464660 5.134985 0.000000 5.093073 6.483517 5.680949 5.264897 5.411506 3.735880 3.741976 2.451546 3.743448 1.411384 2.628160 2.869230 5.028361 0.000000 5.093853 5.712171 6.419602 5.289550 7.951905 6.833044 3.750789 3.744834 2.463779 2.623375 1.411534 5.035073 2.862030 3.331341 0.000000 4.796137 6.403317 4.595559 5.139403 2.999261 1.426468 3.886165 2.420182 4.755547 2.828327 4.278286 1.422614 6.159602 2.466036 5.422581 0.000000 5.456611 7.011555 5.640583 5.637952 4.396585 2.428717 4.305415 2.797898 4.734614 2.430160 3.856020 2.469933 6.106430 1.408147 4.716883 1.424673 0.000000 4.793139 4.605350 6.312441 5.186853 8.957629 8.409686 3.898916 4.758344 2.427960 4.268706 2.817579 6.158630 1.417339 5.416230 2.460526 6.994845 6.673487 0.000000 5.459242 5.654688 6.939737 5.681929 9.021757 8.108831 4.321288 4.743106 2.814197 3.856525 2.432046 6.116445 2.462887 4.722523 1.414095 6.684667 6.088941 1.417088 0.000000 2.811298 1.489834 3.079580 4.110037 6.943884 7.892805 3.493014 4.899434 4.124503 5.889613 5.516034 5.529925 3.981597 7.234097 6.539105 6.947245 7.677734 5.304145 6.438175 0.000000 2.793191 3.695735 1.497320 3.224956 4.118597 5.660647 4.156572 4.495671 5.496917 5.804258 6.314274 4.152889 6.236671 6.660555 7.643104 5.284748 6.430933 7.575851 8.188454 4.066757 0.000000 4.074670 2.415349 4.446151 5.097963 8.392777 9.405537 4.884855 6.345205 5.246516 7.232556 6.672740 7.037379 4.746695 8.610658 7.523860 8.451125 9.137779 5.879867 7.172386 1.527043 5.176860 0.000000 4.071148 4.931839 2.421785 4.668380 3.454965 5.475591 5.045599 5.157341 6.515266 6.542483 7.251252 4.461934 7.358346 7.240313 8.638765 5.437415 6.759517 8.726590 9.288674 4.954483 1.526012 6.080404 0.000000 6.002626 7.571346 5.070722 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9.940210 9.481678 4.816602 5.797311 3.422191 5.362661 3.912985 7.190085 2.178597 6.505981 3.447933 8.072025 7.768954 1.095507 2.178221 5.626961 8.282083 5.927473 9.473251 10.270144 11.763371 5.151482 7.725416 2.516533 6.578257 4.350863 8.674880 0.000000 6.517310 6.647525 8.026369 6.645051 10.043211 9.008726 5.415899 5.776208 3.909892 4.781215 3.427346 7.127335 3.450101 5.471105 2.176813 7.595409 6.871151 2.177145 1.095779 7.426744 9.255792 8.055936 10.374984 10.062594 11.443815 5.979121 7.945318 4.354203 5.142954 2.510635 7.554696 2.499410 0.000000 3.152830 2.131953 3.467004 4.598299 6.961638 7.715845 3.177661 4.593267 3.685636 5.489794 5.055111 5.321934 3.531693 6.837491 6.036803 6.706124 7.348646 4.827108 5.929573 1.110216 4.698533 2.188242 5.450191 7.817313 9.282963 2.500044 5.072933 2.778314 7.632700 7.070510 8.437472 5.181957 6.911044 0.000000 2.941838 2.129620 2.554321 4.275094 6.293638 7.525447 3.769713 4.979621 4.728871 6.154506 6.035013 5.330229 4.846769 7.411247 7.191070 6.746743 7.653904 6.223998 7.259545 1.105887 3.369608 2.195978 4.040278 7.338033 8.724475 3.233387 4.766933 4.129992 8.336923 8.179068 8.721771 6.639193 8.289498 1.799185 0.000000 2.935342 4.137331 2.127117 2.834122 4.058098 5.349367 4.321810 4.427250 5.563454 5.607333 6.200423 4.041535 6.388027 6.334706 7.485334 4.999538 6.065320 7.637601 8.115774 4.816479 1.105530 5.920421 2.196326 4.975376 6.163721 4.668249 3.402877 6.257280 7.320441 8.138966 6.907296 8.391426 9.151887 5.432987 4.281075 0.000000 3.080031 3.488789 2.128177 3.421842 5.201069 6.760117 4.705674 5.302797 5.914280 6.565269 6.881463 5.143136 6.433427 7.528097 8.146811 6.328277 7.416200 7.769527 8.528166 3.808679 1.107347 4.643229 2.197164 6.299512 7.498634 4.757276 4.391394 6.002570 8.521801 8.961984 8.349935 8.355640 9.574568 4.647833 3.118089 1.797503 0.000000 6.716914 8.364131 6.262207 6.916319 3.220651 1.022284 5.950084 4.496291 6.813200 4.736647 6.208057 3.378588 8.218676 3.931291 7.203980 2.076354 2.525103 8.988010 8.544806 8.856554 6.640476 10.370085 6.450452 2.058421 2.523045 6.286684 3.760799 8.826203 4.609316 7.094913 2.272141 10.076059 9.372399 8.644540 8.524327 6.263724 7.737401 0.000000 4.942763 3.392317 5.052424 6.088859 8.805782 9.934292 5.577372 7.007178 5.996619 7.939900 7.417115 7.623057 5.505802 9.303373 8.275262 9.039900 9.781889 6.614303 7.914516 2.171877 5.772321 1.106098 6.455793 9.828015 11.223478 4.995923 7.193146 4.484184 10.096143 9.351745 10.873085 6.621081 8.783747 2.535349 2.547081 6.631520 5.246812 10.909821 0.000000 4.252427 2.661469 4.558797 5.021983 8.582106 9.725752 5.425897 6.825766 5.865142 7.760780 7.265137 7.430033 5.420655 9.112654 8.140838 8.836434 9.579136 6.545322 7.817117 2.173345 4.982951 1.103012 5.949763 9.611180 11.009251 5.165104 7.002282 4.420500 9.908954 9.205660 10.664411 6.587842 8.697033 3.103014 2.539163 5.679931 4.250589 10.703819 1.795440 0.000000 4.394871 2.660650 5.118937 5.291670 9.075222 9.866646 5.030105 6.545107 5.062004 7.241931 6.473455 7.418295 4.289514 8.648627 7.142601 8.799298 9.331758 5.240246 6.603865 2.178039 5.952962 1.103427 6.975139 9.973931 11.448413 4.739953 7.207583 3.200902 9.321049 8.236655 10.427612 5.123949 7.399111 2.534625 3.110291 6.581306 5.462643 10.792660 1.793994 1.787208 0.000000 4.926522 5.742422 3.394714 5.281121 3.986321 6.089787 6.056236 6.121416 7.495504 7.469726 8.205708 5.365681 8.316959 8.095908 9.578147 6.211595 7.538309 9.672058 10.232716 5.814418 2.163003 6.801671 1.106650 5.163148 5.982529 5.991754 4.371564 8.048470 9.160914 10.237224 8.278972 10.400260 11.309217 6.413807 4.883437 2.545466 2.536003 7.007582 7.171204 6.521729 7.724325 0.000000 4.381282 4.926176 2.669377 5.253589 4.011427 6.078604 5.235617 5.530079 6.705342 6.952543 7.564094 4.927478 7.444839 7.742257 8.951398 5.996343 7.323328 8.849135 9.514136 4.616607 2.177612 5.668347 1.104174 5.273147 6.294335 4.876588 3.880147 7.093711 8.827489 9.695770 8.174547 9.537645 10.608081 5.063726 3.584889 3.110827 2.543164 7.070982 5.869041 5.605869 6.641714 1.791223 0.000000 4.290818 5.413351 2.680318 4.896459 2.361747 4.471131 4.909294 4.714022 6.412812 6.072119 6.965487 3.781273 7.419139 6.603257 8.368584 4.588159 5.966579 8.746946 9.160359 5.487415 2.178173 6.761439 1.102415 3.600765 4.631944 4.807223 2.731358 7.322908 7.689122 8.955284 6.708310 9.581712 10.242055 5.805532 4.641145 2.537664 3.111945 5.431673 7.141379 6.758225 7.596246 1.793024 1.795377 0.000000 8.115542 9.735332 7.275418 8.318909 3.366998 2.574214 7.633369 6.311786 8.699880 6.795690 8.259395 5.000000 10.092586 6.099046 9.331777 3.990211 4.698151 10.982705 10.643005 10.093193 7.307315 11.586597 6.712240 2.220648 1.104024 7.829810 4.959916 10.577930 6.786499 9.267400 4.389088 12.055797 11.507046 9.981301 9.556501 6.965691 8.394749 2.181162 12.037982 11.825136 12.162715 7.008717 7.321397 5.634319 0.000000 7.977448 9.439351 6.820396 8.433517 2.758215 3.182137 7.591621 6.487244 8.844393 7.265974 8.661337 5.102867 10.180158 6.859160 9.868426 4.501056 5.547253 11.221418 11.081118 9.555034 6.796819 11.012080 5.888624 2.155408 1.103832 7.556818 4.723682 10.510446 7.699218 9.973419 5.520199 12.252313 12.025699 9.452597 8.875975 6.696645 7.845036 3.291653 11.325188 11.252768 11.705044 6.164801 6.305839 4.811233 1.794198 0.000000 7.700057 9.273653 6.635665 7.835214 2.743337 3.197807 7.629197 6.511827 8.869962 7.274201 8.672840 5.134780 10.207472 6.854997 9.874277 4.514493 5.541794 11.242431 11.092906 9.614192 6.331174 11.036360 5.574527 2.154905 1.103489 7.806166 4.770177 10.538967 7.686273 9.969870 5.500131 12.274073 12.033450 9.682522 8.949080 5.978287 7.354297 3.307306 11.482761 11.130040 11.718362 5.646381 6.259631 4.568299 1.794612 1.776430 0.000000 C19H22NO4P 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 0 337.18136099999975 AuxInfo=1/0/N:22,23,25,20,21,19,18,15,13,17,14,12,24,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.4/rA:47P4OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s14s16;s13;s15s18;s2;s3;s20;s21;s5s6;s24;s7;s12;s13;s14;s15;s17;s18;s19;s20;s20;s21;s21;s6;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2498065 0.1638801 0.1061129 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= 19701 NPrTT= 99380 LenC2= 16756 LenP2D= 50728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1431.97895110803 -1431.53945883734 0.439492270691 -1432.23222617582 -0.692767338489 -1432.42345243933 -0.191226263508 -1432.61501478043 -0.191562341094 -1432.65255527580 -0.037540495377 -1432.66350759128 -0.010952315472 -1432.66534808805 -0.001840496774 -1432.66549712192 -0.000149033872 -1432.66551719128 -0.000020069362 -1432.66560763971 -0.000090448422 -1432.66561044171 -0.000002802006 -1432.66559753671 0.000012905002 -1432.66561599373 -0.000018457016 -1432.66561661045 -0.000000616727 -1432.66561662059 -0.000000010134 -1432.66561662110 -0.000000000509 -1432.66561662117 -0.000000000076 -1432.66561662114 0.000000000035 -1432.66561662 19 1.426200264021e+03 -8.115074714092e+03 2.877138541905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.62D+02 2.14D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.87D+02 2.38D+00. 141 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 9.13D-01 7.07D-02. 141 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.39D-04 1.29D-03. 98 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.53D-08 2.26D-05. 14 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 8.85D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.66D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 679 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.334 -24.983 290.033 -4.982 -15.492 144.588 662.799 -41.308 545.936 -4.546 -54.020 276.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8098S 2018-01-17T05:07:15.000+01:00 -76.47890 -18.77996 -18.77792 -18.74475 -18.73141 -14.05412 -10.01721 -9.96269 -9.95485 -9.94535 -9.94118 -9.92409 -9.92034 -9.91937 -9.91694 -9.91658 -9.91632 -9.91404 -9.90868 -9.90836 -9.90715 -9.90684 -9.90540 -9.89203 -9.87517 -6.44973 -4.66690 -4.66618 -4.66413 -0.95947 -0.94918 -0.91318 -0.87278 -0.86511 -0.81697 -0.77229 -0.73856 -0.70875 -0.69063 -0.68493 -0.68074 -0.67685 -0.64943 -0.64217 -0.59599 -0.57450 -0.55906 -0.55288 -0.54731 -0.53016 -0.51754 -0.51078 -0.48278 -0.46836 -0.45534 -0.44135 -0.43630 -0.43330 -0.42012 -0.41706 -0.41390 -0.40939 -0.39813 -0.39493 -0.38745 -0.37915 -0.37400 -0.37311 -0.36923 -0.36154 -0.35997 -0.35574 -0.34841 -0.34226 -0.33786 -0.33095 -0.32737 -0.32313 -0.31763 -0.31653 -0.30891 -0.30407 -0.29902 -0.29459 -0.28182 -0.27551 -0.24608 -0.24216 -0.23629 -0.23296 -0.22932 -0.22666 -0.21612 -0.21313 -0.18909 -0.07225 -0.06067 -0.03700 -0.03193 -0.01681 0.00542 0.01657 0.03635 0.03883 0.06565 0.06853 0.07566 0.08381 0.09355 0.09886 0.10109 0.10284 0.11336 0.11765 0.12111 0.12775 0.13200 0.13632 0.13864 0.14473 0.15245 0.15307 0.15853 0.16022 0.16239 0.16994 0.17495 0.17675 0.18037 0.18137 0.18703 0.18997 0.19236 0.19643 0.20098 0.20519 0.21398 0.21583 0.22059 0.23339 0.23923 0.24453 0.24572 0.25433 0.26004 0.26896 0.26911 0.27472 0.27839 0.28012 0.28512 0.28675 0.28808 0.29034 0.29860 0.30379 0.31235 0.31545 0.32066 0.32376 0.32754 0.33742 0.34058 0.34324 0.34812 0.35822 0.36246 0.36795 0.36885 0.37488 0.38001 0.38236 0.38633 0.38993 0.39295 0.40020 0.40951 0.41283 0.41573 0.42889 0.43004 0.44141 0.44375 0.44796 0.45981 0.46372 0.47446 0.48363 0.48676 0.49617 0.50480 0.51584 0.52154 0.53185 0.53473 0.55735 0.56381 0.57412 0.58426 0.59748 0.60821 0.61226 0.61878 0.63833 0.64457 0.65780 0.67037 0.68157 0.68782 0.71581 0.72519 0.74133 0.75235 0.76114 0.77279 0.78060 0.78682 0.79307 0.81325 0.82647 0.83050 0.83968 0.84914 0.87659 0.88153 0.90035 0.90872 0.91975 0.92701 0.93716 0.94626 0.94981 0.95918 0.96166 0.96938 0.97870 0.99017 1.01160 1.02279 1.03458 1.03899 1.04543 1.04921 1.07969 1.08241 1.08882 1.09275 1.10712 1.12865 1.13690 1.14965 1.15729 1.16616 1.17796 1.18236 1.20266 1.21537 1.23091 1.24674 1.26219 1.27719 1.29343 1.33870 1.36440 1.40669 1.41600 1.42464 1.46980 1.47526 1.55035 1.62235 1.70264 1.75823 4.71719 4.75357 4.80633 6.30745 22.29036 22.40299 22.44940 22.48563 22.50343 22.53780 22.57846 22.59229 22.60275 22.62064 22.62535 22.64874 22.66155 22.68589 22.73187 22.73283 22.75040 22.80077 22.82356 31.48353 41.46116 41.52786 41.54342 41.54819 166.67905 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 P O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.292759 -0.504589 -0.538970 -0.604575 -0.260735 -0.460015 -0.898506 0.382088 0.368186 0.182652 0.164065 -0.544374 -0.397590 -0.385609 -0.399560 0.530027 -0.490575 -0.247354 -0.229485 -0.218116 -0.215245 -0.659771 -0.689648 0.219674 -0.782269 0.316725 0.343506 0.268807 0.243586 0.240035 0.220101 0.227267 0.226668 0.200486 0.236242 0.240302 0.208363 0.305147 0.205928 0.235068 0.227381 0.202551 0.213894 0.293371 0.213971 0.258501 0.259635 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 P O O O O N C C C C C C C C C C C C C C C C C C C 1.292759 -0.504589 -0.538970 -0.604575 -0.260735 -0.154868 -0.581781 0.382088 0.368186 0.182652 0.164065 -0.200869 -0.128784 -0.142023 -0.159526 0.530027 -0.270474 -0.020087 -0.002817 0.218611 0.233421 0.008607 0.020168 0.219674 -0.050162 0.00000 -1.27011866e+00 -8.49585325e-01 -1.36061940e+00 3.78334274e+02 -2.49830373e+01 2.90032783e+02 -4.98167040e+00 -1.54923819e+01 1.44587965e+02 -2.0571 -0.0012 0.0005 0.0009 3.2144 9.2050 23.8591 32.3554 37.9201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7258 32.2749 37.9066 46.4625 52.5419 55.9376 60.4930 69.0343 79.9730 92.1820 102.9520 113.8870 125.0658 143.5001 148.8138 176.4018 187.5866 199.4792 235.2399 245.8915 248.0142 259.9420 283.5927 288.3997 296.9262 345.9510 353.6431 354.7896 413.4030 415.0639 436.9000 447.1889 468.6835 514.4825 523.2300 542.4452 573.5536 586.5345 608.4286 620.3438 641.8113 649.7197 668.3431 671.1795 693.8989 738.5404 749.7708 771.1847 789.4715 801.3577 809.2244 813.3807 833.3075 856.7086 872.3409 875.8033 883.0611 929.7667 944.8310 947.1324 948.7616 958.6699 986.7275 993.3247 1004.0255 1016.4593 1022.2336 1029.5390 1040.2820 1049.1633 1099.7916 1102.2077 1107.9459 1123.0867 1130.0492 1132.3845 1139.7942 1158.2222 1170.5918 1181.6315 1194.1993 1218.8478 1239.1814 1253.7443 1257.0739 1272.7135 1286.0064 1313.7964 1353.9266 1358.5360 1373.2238 1387.2195 1390.5707 1394.4686 1404.2786 1442.2634 1448.7163 1450.6870 1457.0500 1457.6152 1468.1858 1469.5731 1477.9500 1485.8609 1490.4455 1492.8835 1499.6036 1511.7570 1591.3650 1594.8261 1619.3162 1621.3277 1626.8015 2960.2010 2985.7330 2991.1823 2992.9142 2995.3754 3004.0760 3040.6934 3053.8057 3082.4925 3089.8519 3096.3320 3099.0499 3107.2819 3112.1720 3112.4445 3125.7568 3138.3437 3149.0965 3151.8732 3166.0740 3201.4224 3534.1495 4.5080 3.4509 3.3361 1.7089 1.4908 3.8130 2.8534 4.3998 3.1126 3.2615 3.9473 4.5186 4.6285 4.5866 4.1858 6.2515 5.6413 6.4804 2.5456 3.8861 1.8724 1.3318 3.2169 4.1721 3.0152 5.4094 5.2903 4.5413 5.1137 4.0249 4.6316 3.1054 4.6863 5.6720 5.0604 4.5768 3.6329 4.3811 3.5252 6.0954 5.9865 1.2255 5.0187 6.0150 4.7044 4.9995 1.6334 3.7016 2.7630 3.3170 1.0955 1.0954 1.6990 3.8762 3.7797 3.6909 1.6795 5.2641 2.3794 1.4913 1.4390 1.4776 1.3752 3.4130 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