Gaussian 09 GINC-KIMIK2031 CBGUSER 000187835 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 477.0452609999997 0 1 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24529.inp" -scrdir="/scratch/" chk=000187835.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 000187835 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 35 35 35 35 31 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 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 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 (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 1 2 3 4 5 5 5 5 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 22 23 23 24 25 26 27 28 27 28 29 30 6 8 9 10 17 29 30 11 14 12 15 13 16 18 31 19 32 20 33 21 34 22 35 23 36 27 28 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 29 30 1.7109 1.7067 1.7249 1.7179 1.676 1.8416 1.8374 1.8387 1.3407 1.3474 1.3709 1.3974 1.3941 1.3946 1.3976 1.3952 1.3962 1.3976 1.0918 1.4028 1.1012 1.3998 1.0938 1.4023 1.0963 1.397 1.092 1.3998 1.0944 1.432 1.4574 1.4011 1.0889 1.396 1.0897 1.3991 1.0892 1.3964 1.0902 1.402 1.0887 1.3988 1.0894 1.0906 1.0905 1.0907 1.4055 1.3845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 5 29 5 5 11 5 5 12 5 5 13 8 8 18 9 9 19 10 10 20 8 8 21 9 9 22 10 10 23 6 6 27 11 11 24 12 12 25 13 13 26 14 14 24 15 15 25 16 16 26 18 18 21 19 19 22 20 20 23 1 1 17 2 2 17 3 3 7 4 4 7 5 5 5 5 5 5 6 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 30 30 30 8 9 10 9 10 10 17 30 11 14 14 12 15 15 13 16 16 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 27 28 28 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 21 43 43 22 44 44 23 45 45 17 29 29 17 30 30 7 27 27 7 28 28 114.0373 104.7711 115.2527 107.6337 107.4995 107.1715 132.6053 115.8504 119.8067 118.9735 121.2173 118.1831 120.2248 121.5909 120.9983 117.5522 121.3805 119.3005 122.0106 118.6882 118.9051 121.8204 119.2674 119.1287 121.9889 118.8816 119.1697 122.318 118.5123 119.0549 122.0248 118.9156 119.1545 121.9771 118.8671 133.471 112.6184 113.9015 120.0254 120.0725 119.9017 120.1284 119.6694 120.2018 120.0662 119.938 119.9914 120.123 119.6731 120.2039 120.037 120.0996 119.8628 120.0229 119.9217 120.0521 120.1616 119.8363 120.002 120.2753 119.9902 119.7338 120.2401 119.8771 119.8816 123.5268 116.3245 120.1455 119.5595 119.3505 121.0899 116.219 118.6442 125.1361 116.0944 120.0312 123.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 6 6 9 9 10 10 6 6 8 8 10 10 6 6 8 8 9 9 5 5 30 30 29 29 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 5 5 16 16 5 5 13 13 8 8 31 31 9 9 32 32 10 10 33 33 8 8 34 34 9 9 35 35 10 10 36 36 6 6 28 28 6 6 27 27 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 17 17 2 2 17 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 29 29 30 30 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 17 17 17 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 27 28 3 27 4 28 18 31 18 31 21 34 21 34 19 32 19 32 22 35 22 35 20 33 20 33 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 29 1 29 2 30 2 30 21 43 21 43 22 44 22 44 23 45 23 45 18 43 18 43 19 44 19 44 20 45 20 45 3 7 3 7 4 7 4 7 -71.9825 170.5896 53.0762 -161.2768 18.1682 -45.5103 133.9346 69.6429 -110.9121 19.4469 -160.166 -102.2775 78.1096 142.3522 -37.2607 -116.1289 60.8916 12.2561 -170.7234 127.7158 -55.2637 2.8669 -178.3265 179.9496 0.261 179.9573 -0.1191 179.9833 0.299 0.5511 -179.1332 179.9704 -0.0503 -0.5927 179.3866 179.4181 -1.5597 -0.9746 178.0476 -179.3744 1.4167 1.0261 -178.1828 177.9083 -1.7598 1.0027 -178.6655 -177.92 1.6727 -0.9115 178.6811 -0.1882 -179.9573 179.5066 -0.2625 0.2684 -179.9752 -178.7792 0.9772 -0.5849 -179.8249 179.0937 -0.1463 0.2732 -179.7845 -179.7069 0.2354 -0.3693 179.9089 178.8645 -0.8573 0.4018 179.749 -179.2037 0.1436 -1.3445 179.3349 179.8605 0.5399 0.6576 -179.4712 179.7103 -0.4185 -0.1215 -179.9819 179.648 -0.2124 0.3656 -179.9166 -179.3895 0.3283 0.0961 -179.4897 179.3357 -0.2501 0.0787 179.9389 -179.8632 -0.0031 -0.3144 179.9671 179.4081 -0.3104 -0.0035 179.5822 -179.3499 0.2358 0.4471 -179.8712 179.8152 -0.5031 0.0147 -179.906 -179.8568 0.2226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 26565 NPrTT= 130975 LenC2= 21613 LenP2D= 63252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.53D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00158 0.00676 0.00904 0.01491 0.01553 0.01589 0.01687 0.01798 0.01837 0.01984 0.02036 0.02061 0.02071 0.02089 0.02093 0.02093 0.02097 0.02098 0.02100 0.02100 0.02101 0.02103 0.02106 0.02108 0.02110 0.02116 0.02120 0.02123 0.02130 0.02138 0.02140 0.02173 0.02200 0.02212 0.02282 0.02378 0.02618 0.03036 0.05034 0.07062 0.08987 0.10307 0.14667 0.15475 0.15980 0.15981 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16014 0.16020 0.16034 0.16126 0.16379 0.17966 0.20045 0.21623 0.21999 0.22002 0.22007 0.22011 0.22031 0.22181 0.23110 0.23353 0.23429 0.23597 0.23853 0.24356 0.24754 0.24913 0.25008 0.25035 0.25358 0.25706 0.26361 0.26769 0.29523 0.30416 0.33363 0.33567 0.34132 0.34188 0.34321 0.34586 0.34609 0.34737 0.34738 0.34751 0.34782 0.34833 0.34869 0.34888 0.34910 0.34933 0.34964 0.35197 0.35914 0.39181 0.41587 0.41648 0.41704 0.41984 0.42032 0.42382 0.42785 0.43551 0.45434 0.45539 0.45686 0.45759 0.45807 0.45846 0.46133 0.46175 0.46291 0.46476 0.46543 0.48213 0.49110 0.52101 0.53980 0.63251 0.84280 RFO step: Lambda=-2.89224722D-08. 1 2 3 0.00162768 0.00000156 0.00000000 0.00000061 0.00000002 0.00000002 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 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 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 3.42922 3.41021 3.44288 3.43518 3.18758 3.54677 3.53597 3.54695 2.57318 2.52937 2.54098 2.67523 2.67101 2.66902 2.67385 2.67256 2.67822 2.66974 2.07047 2.67070 2.06937 2.66862 2.06833 2.66859 2.06968 2.66916 2.07158 2.66775 2.07102 2.73620 2.75065 2.67248 2.06977 2.67213 2.06983 2.67226 2.06958 2.67179 2.06929 2.67354 2.06984 2.67299 2.06938 2.07007 2.07064 2.07007 2.65640 2.64841 1.99253 1.77310 2.08842 1.84495 1.91380 1.81910 2.38031 2.06596 2.12180 2.05623 2.10325 2.07215 2.10222 2.10838 2.13934 2.04209 2.10103 2.08644 2.11226 2.08449 2.08264 2.07030 2.13001 2.08765 2.10392 2.09153 2.08809 2.09184 2.10324 2.08597 2.10973 2.08720 2.08909 2.09815 2.09594 2.27036 2.03389 1.97870 2.09742 2.08852 2.09724 2.09961 2.08740 2.09617 2.09846 2.08763 2.09701 2.09733 2.08911 2.09674 2.09561 2.08977 2.09780 2.09606 2.08916 2.09797 2.09378 2.09454 2.09486 2.09412 2.09541 2.09364 2.09395 2.09470 2.09452 2.07916 2.09420 2.10964 2.06458 2.11088 2.10772 2.02714 2.10364 2.15240 2.02476 2.10666 2.15175 -1.39422 2.91218 0.92387 -3.11526 -0.03956 -1.18161 1.89410 0.76983 -2.43765 0.22583 -2.94698 -1.85908 1.25129 2.40691 -0.76590 -2.01730 1.08343 0.33386 -2.84859 2.30215 -0.88030 0.22716 -2.93966 3.13492 -0.00239 -3.13541 0.01152 3.08641 -0.05519 0.01246 -3.12914 -3.08494 0.05196 -0.00850 3.12840 3.10425 -0.05990 -0.00601 3.11302 -3.10409 0.06326 0.00563 -3.11020 3.11480 -0.01316 0.01542 -3.11255 -3.10579 0.03451 -0.00412 3.13619 -0.00782 3.13655 3.13378 -0.00504 -0.00039 3.13770 -3.11862 0.01947 -0.01546 3.13950 3.11260 -0.01562 -0.00012 -3.13998 -3.13698 0.00634 0.00115 -3.13618 3.11732 -0.02001 -0.00719 3.13404 3.13569 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0.00001 0.00025 0.00027 -0.00004 -0.00002 -0.00001 -0.00013 0.00024 0.00012 -0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00000 0.00001 0.00003 0.00005 0.00007 0.00007 0.00002 0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00011 -0.00030 0.00023 -0.00017 0.00006 0.00006 0.00007 -0.00002 0.00017 0.00005 0.00003 -0.00003 0.00012 -0.00003 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00015 0.00001 0.00019 -0.00004 -0.00050 0.00003 0.00034 -0.00034 -0.00001 0.00015 -0.00016 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00007 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00152 -0.00153 -0.00140 -0.00125 -0.00138 -0.00126 -0.00140 -0.00122 -0.00135 -0.00183 -0.00152 -0.00182 -0.00151 -0.00202 -0.00171 0.00014 0.00039 0.00019 0.00044 0.00026 0.00051 0.00202 0.00191 -0.00014 0.00004 -0.00020 0.00012 0.00011 0.00027 0.00026 0.00043 -0.00009 -0.00027 -0.00021 -0.00039 0.00031 0.00053 0.00000 0.00022 -0.00030 -0.00040 0.00002 -0.00009 0.00025 0.00033 -0.00001 0.00007 -0.00020 -0.00019 0.00004 0.00006 -0.00010 -0.00003 -0.00026 -0.00020 0.00000 0.00002 -0.00022 -0.00020 0.00001 -0.00001 -0.00007 -0.00008 -0.00001 -0.00001 0.00018 0.00018 -0.00005 -0.00007 0.00006 0.00003 -0.00008 -0.00001 -0.00009 -0.00003 0.00009 -0.00002 0.00020 0.00009 0.00026 0.00016 0.00017 0.00006 -0.00012 -0.00006 -0.00018 -0.00013 -0.00003 -0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00017 0.00012 0.00017 0.00012 0.00006 0.00003 0.00008 0.00005 0.00008 0.00007 0.00001 0.00000 -0.00007 -0.00026 0.00004 -0.00015 0.00005 -0.00028 0.00016 -0.00018 3.42929 3.41027 3.44295 3.43516 3.18775 3.54682 3.53599 3.54693 2.57330 2.52934 2.54099 2.67519 2.67106 2.66899 2.67387 2.67259 2.67819 2.66977 2.07044 2.67072 2.06937 2.66862 2.06832 2.66859 2.06967 2.66915 2.07157 2.66777 2.07102 2.73618 2.75064 2.67247 2.06977 2.67213 2.06984 2.67228 2.06958 2.67182 2.06929 2.67356 2.06985 2.67299 2.06938 2.07007 2.07064 2.07007 2.65640 2.64842 1.99253 1.77309 2.08828 1.84496 1.91399 1.81906 2.37981 2.06598 2.12214 2.05590 2.10324 2.07230 2.10206 2.10840 2.13930 2.04210 2.10107 2.08643 2.11227 2.08449 2.08262 2.07028 2.13006 2.08763 2.10392 2.09155 2.08811 2.09178 2.10329 2.08597 2.10972 2.08721 2.08907 2.09815 2.09596 2.27038 2.03387 1.97870 2.09744 2.08851 2.09723 2.09962 2.08740 2.09616 2.09846 2.08765 2.09700 2.09731 2.08913 2.09675 2.09559 2.08979 2.09779 2.09606 2.08917 2.09795 2.09378 2.09454 2.09486 2.09413 2.09540 2.09363 2.09396 2.09470 2.09451 2.07919 2.09417 2.10963 2.06458 2.11086 2.10774 2.02716 2.10361 2.15241 2.02477 2.10669 2.15171 -1.39574 2.91065 0.92248 -3.11651 -0.04094 -1.18287 1.89270 0.76861 -2.43901 0.22399 -2.94851 -1.86090 1.24978 2.40489 -0.76761 -2.01716 1.08382 0.33405 -2.84815 2.30242 -0.87979 0.22918 -2.93776 3.13478 -0.00235 -3.13561 0.01164 3.08652 -0.05492 0.01272 -3.12872 -3.08503 0.05169 -0.00871 3.12800 3.10456 -0.05937 -0.00601 3.11324 -3.10439 0.06286 0.00565 -3.11029 3.11506 -0.01282 0.01541 -3.11247 -3.10600 0.03432 -0.00407 3.13624 -0.00792 3.13652 3.13352 -0.00523 -0.00038 3.13772 -3.11884 0.01926 -0.01546 3.13950 3.11253 -0.01570 -0.00013 -3.13999 -3.13680 0.00652 0.00110 -3.13626 3.11738 -0.01998 -0.00727 3.13403 3.13560 -0.00629 0.01671 3.13755 -3.10018 0.02066 0.01160 -3.13252 3.13207 -0.01205 -0.00081 -3.14031 3.13793 -0.00157 0.00707 3.14157 -3.13102 0.00349 0.00421 -3.13157 3.13237 -0.00341 0.00486 -3.13882 -3.13847 0.00103 -0.00742 3.14125 3.12992 -0.00459 0.00722 -3.14018 -3.13408 0.00171 -0.03095 3.10599 3.13157 -0.01467 -0.00054 3.13514 -3.13953 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.006091 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.691760e-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 1 2 3 4 5 5 5 5 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 22 23 23 24 25 26 27 28 27 28 29 30 6 8 9 10 17 29 30 11 14 12 15 13 16 18 31 19 32 20 33 21 34 22 35 23 36 27 28 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 29 30 1.8147 1.8046 1.8219 1.8178 1.6868 1.8769 1.8712 1.877 1.3617 1.3385 1.3446 1.4157 1.4134 1.4124 1.4149 1.4143 1.4173 1.4128 1.0956 1.4133 1.0951 1.4122 1.0945 1.4122 1.0952 1.4125 1.0962 1.4117 1.0959 1.4479 1.4556 1.4142 1.0953 1.414 1.0953 1.4141 1.0952 1.4139 1.095 1.4148 1.0953 1.4145 1.0951 1.0954 1.0957 1.0954 1.4057 1.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 8 8 9 5 29 5 5 11 5 5 12 5 5 13 8 8 18 9 9 19 10 10 20 8 8 21 9 9 22 10 10 23 6 6 27 11 11 24 12 12 25 13 13 26 14 14 24 15 15 25 16 16 26 18 18 21 19 19 22 20 20 23 1 1 17 2 2 17 3 3 7 4 4 7 5 5 5 5 5 5 6 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 30 30 30 8 9 10 9 10 10 17 30 11 14 14 12 15 15 13 16 16 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 27 28 28 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 21 43 43 22 44 44 23 45 45 17 29 29 17 30 30 7 27 27 7 28 28 114.1638 101.5913 119.6578 105.7077 109.6526 104.2265 136.3817 118.3707 121.5704 117.8135 120.5073 118.7256 120.4486 120.8013 122.575 117.0031 120.3803 119.5439 121.0237 119.4324 119.3266 118.6195 122.0406 119.6133 120.546 119.8361 119.6387 119.8539 120.5069 119.5171 120.8788 119.5878 119.6959 120.2153 120.0887 130.0822 116.5331 113.371 120.1735 119.6634 120.1629 120.299 119.599 120.1017 120.2331 119.6124 120.15 120.1681 119.6974 120.1344 120.0695 119.7349 120.1951 120.0955 119.6999 120.2046 119.965 120.0084 120.0265 119.9844 120.0579 119.9565 119.9747 120.0175 120.007 119.1271 119.9889 120.8734 118.2916 120.9447 120.7636 116.1464 120.5295 123.3237 116.0104 120.7026 123.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 6 6 9 9 10 10 6 6 8 8 10 10 6 6 8 8 9 9 5 5 30 30 29 29 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 5 5 16 16 5 5 13 13 8 8 31 31 9 9 32 32 10 10 33 33 8 8 34 34 9 9 35 35 10 10 36 36 6 6 28 28 6 6 27 27 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 17 17 2 2 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 29 29 30 30 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 17 17 17 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 27 28 3 27 4 28 18 31 18 31 21 34 21 34 19 32 19 32 22 35 22 35 20 33 20 33 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 29 1 29 2 30 2 30 21 43 21 43 22 44 22 44 23 45 23 45 18 43 18 43 19 44 19 44 20 45 20 45 3 7 3 7 4 7 4 -79.8827 166.8555 52.934 -178.4913 -2.2664 -67.7012 108.5238 44.1077 -139.6673 12.9389 -168.8497 -106.5176 71.6938 137.9058 -43.8828 -115.5829 62.0758 19.1289 -163.2123 131.9037 -50.4375 13.0152 -168.4303 179.6176 -0.1372 -179.6458 0.6601 176.8381 -3.1622 0.7136 -179.2866 -176.754 2.977 -0.487 179.2439 177.8607 -3.4321 -0.3442 178.3631 -177.8513 3.6246 0.3226 -178.2015 178.4652 -0.7539 0.8832 -178.3358 -177.9489 1.9772 -0.2359 179.6902 -0.4479 179.7111 179.5523 -0.2886 -0.0222 179.7768 -178.6835 1.1155 -0.886 179.8804 178.3387 -0.895 -0.0066 -179.9076 -179.7357 0.3632 0.0661 -179.6901 178.6095 -1.1467 -0.4122 179.5671 179.6617 -0.3591 0.9526 179.7696 -177.6386 1.1785 0.6498 -179.4892 179.445 -0.694 -0.0396 -179.9227 179.8006 -0.0825 0.4069 179.9995 -179.3911 0.2015 0.2438 -179.4238 179.4733 -0.1942 0.2688 -179.8482 -179.8306 0.0524 -0.4283 179.9787 179.3267 -0.2663 0.4093 -179.9232 -179.5699 0.0977 -1.7693 177.9752 179.4237 -0.8318 -0.0338 179.6466 -179.891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 477.0452609999997 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507912 0.000000 2.991141 6.159952 0.000000 6.172751 3.080817 5.230452 0.000000 3.410844 4.401757 6.030836 6.674801 0.000000 3.330435 2.825869 5.242605 5.012811 1.676036 0.000000 3.947947 3.975752 2.616183 2.627278 5.614903 4.228151 0.000000 3.578801 5.537976 6.287480 7.575932 1.841565 2.952107 6.278172 0.000000 5.237530 4.741528 7.766523 7.529691 1.837383 2.784847 7.004109 2.969405 0.000000 3.215798 5.615221 5.973902 7.525285 1.838650 2.969690 6.099052 2.967881 2.958274 0.000000 4.690617 6.764298 7.510628 8.949461 2.811149 4.205975 7.663803 1.397425 3.335561 3.550811 0.000000 6.022717 4.058100 8.227167 7.066019 2.782298 2.987720 7.030994 3.851617 1.394574 4.153454 4.348862 0.000000 3.028631 6.742994 5.892171 8.366741 2.823014 4.004009 6.587970 3.176120 4.085134 1.395176 3.513126 5.359555 0.000000 3.306452 5.505145 5.606145 7.110146 2.796823 3.243493 5.685918 1.394119 4.118685 3.938612 2.432239 4.733448 3.987813 0.000000 6.057768 6.082502 8.775404 8.864499 2.813309 4.071541 8.239517 3.642485 1.397618 3.267584 3.497283 2.437258 4.196219 4.971883 0.000000 4.091418 5.697768 6.477334 7.595597 2.775765 3.498745 6.392733 4.259003 3.361531 1.396195 4.812909 4.386575 2.434036 5.229772 3.528001 0.000000 2.772008 2.737001 4.035540 4.057499 2.765650 1.340695 2.903296 3.726870 4.111525 3.620900 5.090281 4.277102 4.421179 3.590927 5.354865 4.093147 0.000000 5.410827 7.790142 8.069875 9.804458 4.112780 5.345533 8.427701 2.412007 4.660854 4.814797 1.397623 5.545417 4.517562 2.804110 4.774457 6.127353 6.084431 0.000000 7.401375 5.016146 9.611159 8.092301 4.093199 4.370083 8.316635 5.038195 2.409093 5.278544 5.272447 1.402762 6.474156 5.979012 2.805081 5.341551 5.634219 6.389450 0.000000 3.811658 7.789413 6.346015 9.213888 4.119748 5.181970 7.322693 4.563764 5.218725 2.409825 4.764808 6.505887 1.399799 5.324428 5.125874 2.803835 5.463984 5.665648 7.533429 0.000000 4.272737 6.733004 6.343311 8.168887 4.105983 4.632326 6.688631 2.411569 5.251164 5.109214 2.802039 5.854214 4.896329 1.402290 5.939381 6.461938 4.906701 2.424661 6.985271 6.143813 0.000000 7.425142 6.750731 10.077813 9.693100 4.110411 5.165239 9.352449 4.876639 2.408647 4.613267 4.594602 2.806921 5.549774 6.164285 1.397049 4.662546 6.483200 5.732378 2.426463 6.381306 7.052119 0.000000 4.697134 6.907006 6.889612 8.520997 4.087973 4.803336 7.146820 5.371850 4.676839 2.411038 5.787805 5.734346 2.804876 6.305521 4.598182 1.399817 5.202291 7.013481 6.589843 2.425990 7.447900 5.630949 0.000000 5.233104 7.775645 7.550552 9.456437 4.624133 5.517769 8.000279 2.782596 5.471838 5.469457 2.424059 6.198851 5.119443 2.425238 5.857682 6.842687 6.007175 1.401081 7.163804 6.292993 1.396400 6.867925 7.755847 0.000000 8.009063 6.296160 10.450446 9.348305 4.614778 5.284061 9.385141 5.459594 2.777589 5.464626 5.372193 2.425368 6.552424 6.593347 2.424469 5.457063 6.598908 6.467701 1.396001 7.479702 7.512691 1.401962 6.546087 7.457876 0.000000 4.576673 7.858980 6.827317 9.282314 4.617362 5.508717 7.577896 5.493516 5.459678 2.779918 5.766185 6.662058 2.424719 6.343150 5.294250 2.423973 5.795201 6.815355 7.582130 1.399092 7.310584 6.415978 1.398823 7.518275 7.476033 0.000000 1.710872 4.012118 2.697234 4.472873 3.466387 2.547496 2.443475 4.057002 5.120150 3.822463 5.394721 5.530047 4.205124 3.677871 6.220596 4.412483 1.431990 6.231854 6.915518 5.082231 4.830374 7.472610 5.253530 5.994282 7.770338 5.545904 0.000000 4.051662 1.706721 4.455627 2.692352 3.983158 2.329052 2.431506 4.980364 4.963514 4.936166 6.338537 4.738506 5.837660 4.736213 6.289026 5.177845 1.457418 7.301326 5.957869 6.822358 5.971482 7.243896 6.268147 7.143710 7.101219 7.008475 2.421948 0.000000 2.652382 4.435934 1.724924 3.867581 4.856217 3.762131 1.347381 5.381537 6.452283 5.140679 6.723747 6.732972 5.437780 4.807157 7.588603 5.587381 2.459159 7.457762 8.092923 6.146544 5.797669 8.810294 6.277574 7.056739 9.030366 6.531932 1.405484 2.730851 0.000000 4.458189 2.673228 3.881266 1.717914 5.210485 3.618974 1.370950 6.064905 6.323040 5.967831 7.454984 6.120339 6.713723 5.612425 7.629406 6.173959 2.474835 8.318955 7.320203 7.576285 6.726272 8.613146 7.102863 8.001062 8.476663 7.749456 2.755328 1.384499 2.303426 0.000000 5.285573 7.103480 8.203528 9.484188 2.968654 4.547745 8.294536 2.182257 3.014709 3.433696 1.091784 4.160515 3.496412 3.430575 2.755462 4.518781 5.579594 2.147170 4.896712 4.614230 3.893562 3.778502 5.428698 3.404627 4.737341 5.466988 5.989245 6.818150 7.368781 8.012676 0.000000 5.775648 3.051651 7.672954 6.076462 2.924267 2.514834 6.235920 3.978728 2.185649 4.479059 4.752766 1.101243 5.689373 4.564789 3.442291 4.751749 3.654189 5.877211 2.165853 6.885119 5.730139 3.907885 6.136058 6.297448 3.417512 7.072394 5.009321 3.872915 6.089681 5.232165 4.796277 0.000000 2.893720 7.004676 5.821734 8.565095 2.992851 4.205741 6.683849 2.675871 4.376170 2.181680 2.915664 5.625540 1.093789 3.312141 4.551946 3.433840 4.578971 3.686508 6.777610 2.152869 4.007280 5.916409 3.898412 4.166014 6.898154 3.407983 4.253480 6.035494 5.474507 6.878616 3.150577 5.903152 0.000000 2.852503 4.782910 4.751951 6.093283 2.952740 2.810705 4.643523 2.186223 4.428109 4.127122 3.437302 4.862521 4.315866 1.096283 5.479199 5.288542 2.806319 3.900060 6.189170 5.605539 2.153117 6.678093 6.381952 3.407600 6.978492 6.513833 2.831137 3.843664 3.841702 4.598569 4.356085 4.466319 3.790118 0.000000 5.844584 6.783458 8.695800 9.390618 2.976272 4.472975 8.481520 3.608877 2.182738 2.884150 3.260017 3.434489 3.537556 4.998060 1.091973 3.231116 5.651040 4.505681 3.896730 4.328601 5.885211 2.149282 4.084497 5.683163 3.406829 4.561900 6.296064 6.752054 7.684275 8.031808 2.368011 4.357349 3.915697 5.600427 0.000000 4.680565 5.079872 6.843961 7.165449 2.912299 3.302367 6.335689 4.642789 3.083822 2.182994 5.277401 3.831661 3.434187 5.607068 3.389069 1.094399 3.996245 6.650660 4.689918 3.897997 6.917753 4.335304 2.153229 7.363108 4.904264 3.407850 4.613841 4.840017 5.737622 5.905295 4.957549 4.163240 4.353020 5.573872 3.408956 0.000000 6.377706 8.759363 9.081870 10.865908 4.970850 6.312125 9.503226 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2.987541 0.000000 3.477213 5.718573 6.331284 7.756308 1.876967 3.082456 6.271421 3.068421 2.958116 0.000000 4.408588 7.069027 7.584540 9.310134 2.882519 4.298935 7.775849 1.415670 3.579646 3.474980 0.000000 5.939599 3.877424 8.292451 7.051966 2.834847 2.936133 6.919788 3.927194 1.412383 4.154052 4.714406 0.000000 3.362808 6.915271 6.301912 8.656025 2.895089 4.140032 6.821247 3.354789 4.146887 1.414260 3.388269 5.428992 0.000000 3.529387 5.630398 6.181072 7.507737 2.827728 3.240223 6.068314 1.413438 3.936725 4.253269 2.456318 4.506991 4.508363 0.000000 6.103619 6.025617 9.008120 8.981184 2.861236 4.091632 8.281158 3.599316 1.414943 3.301248 3.643231 2.458361 4.273806 4.761643 0.000000 4.499664 5.738258 6.940934 7.802347 2.819084 3.642297 6.609521 4.350341 3.293778 1.417255 4.757777 4.290022 2.456849 5.509810 3.508199 0.000000 2.819116 2.804507 4.166330 4.167458 2.832854 1.361670 2.886755 3.884482 4.109659 3.829551 5.232182 4.196618 4.675040 3.825934 5.418090 4.330463 0.000000 5.199144 8.104418 8.230232 10.220839 4.191785 5.434553 8.617914 2.443852 4.831753 4.838314 1.412768 5.832161 4.553838 2.829885 4.838057 6.149319 6.258403 0.000000 7.340855 4.777421 9.684495 8.031484 4.156294 4.336090 8.194233 5.094406 2.438744 5.286867 5.663323 1.413271 6.548300 5.685062 2.829183 5.240166 5.558485 6.686357 0.000000 4.331558 7.952921 6.902031 9.519315 4.200272 5.345576 7.633943 4.751451 5.259913 2.442979 4.623254 6.540591 1.412172 5.902478 5.187869 2.828901 5.763472 5.691630 7.564242 0.000000 4.483331 6.888396 6.965628 8.616673 4.154041 4.644686 7.121952 2.442573 5.099135 5.423355 2.830484 5.663668 5.438162 1.412159 5.723155 6.746517 5.145239 2.448747 6.701492 6.770812 0.000000 7.473950 6.635533 10.301744 9.763712 4.175327 5.186652 9.368449 4.848060 2.442620 4.649994 4.812803 2.834117 5.631792 5.889105 1.412456 4.625004 6.527252 5.843721 2.449626 6.435279 6.752444 0.000000 5.253997 6.952084 7.477680 8.743579 4.148916 4.967915 7.435804 5.499235 4.623871 2.446197 5.704884 5.637183 2.831868 6.696149 4.588198 1.411713 5.482080 7.034109 6.473550 2.449314 7.857783 5.587811 0.000000 5.232295 8.028205 7.953413 9.914094 4.696497 5.576716 8.332340 2.821667 5.472856 5.664479 2.450379 6.241597 5.457842 2.449467 5.758065 7.018813 6.224059 1.414218 7.151476 6.680610 1.413851 6.735973 8.005345 0.000000 8.012071 6.108201 10.605640 9.342834 4.688890 5.286303 9.331930 5.476819 2.818456 5.492565 5.705272 2.452197 6.636446 6.284254 2.449310 5.384853 6.587510 6.691376 1.414033 7.522737 7.186675 1.414774 6.456802 7.371339 0.000000 5.186441 7.970509 7.464041 9.559619 4.698251 5.688576 7.915157 5.663934 5.457923 2.823122 5.649586 6.630897 2.450495 6.863145 5.323707 2.448735 6.109239 6.839056 7.535255 1.414101 7.869766 6.419686 1.414483 7.860232 7.447745 0.000000 1.814667 4.103696 2.810201 4.566420 3.524986 2.547480 2.415541 4.205279 5.150827 4.096943 5.447978 5.483146 4.533938 4.047790 6.333236 4.759004 1.447936 6.346836 6.878770 5.504967 5.200575 7.571689 5.683055 6.243868 7.807464 6.014124 0.000000 4.121986 1.804607 4.570819 2.805383 4.058546 2.396592 2.416746 5.174750 4.943491 5.086811 6.553929 4.633338 6.042284 4.969231 6.317422 5.326404 1.455579 7.550826 5.837489 7.053568 6.229745 7.242832 6.445609 7.414260 7.040338 7.230589 2.426379 0.000000 2.796257 4.553643 1.821895 3.952256 4.916379 3.785945 1.338487 5.557121 6.477309 5.384261 6.792615 6.677296 5.739119 5.238060 7.692900 5.905794 2.482215 7.604404 8.039221 6.552840 6.261626 8.897944 6.689023 7.374681 9.051323 6.987876 1.405704 2.749850 0.000000 4.562162 2.796740 3.959074 1.817820 5.289916 3.687935 1.344630 6.281188 6.319022 6.133843 7.659767 6.031477 6.934509 5.936813 7.677986 6.351230 2.483894 8.580082 7.211398 7.837953 7.090207 8.631374 7.319552 8.333627 8.429589 8.011265 2.749684 1.401480 2.304341 0.000000 4.858293 7.443039 8.094225 9.799043 3.036393 4.657425 8.291280 2.191662 3.472604 3.123534 1.095645 4.771674 2.976832 3.453941 3.171153 4.265568 5.671431 2.172006 5.607285 4.037661 3.926055 4.334132 5.066891 3.438704 5.428530 4.972126 5.929074 7.001676 7.301450 8.150036 0.000000 5.589643 2.840417 7.624989 6.019153 2.917468 2.384776 6.037225 4.055232 2.162327 4.419792 5.098629 1.095065 5.700288 4.353550 3.438035 4.603194 3.468185 6.174939 2.199681 6.862058 5.575085 3.928568 5.985380 6.379185 3.456793 6.984802 4.848484 3.689193 5.929197 5.070947 5.329618 0.000000 3.030863 7.201070 6.120910 8.854600 3.048864 4.300767 6.870088 2.875620 4.470719 2.184374 2.782072 5.744018 1.094512 3.895732 4.653340 3.450925 4.784226 3.748399 6.908525 2.174893 4.635278 6.036024 3.926155 4.574513 7.034243 3.440248 4.490869 6.223762 5.696770 7.075836 2.605187 5.964050 0.000000 3.335616 4.773211 5.578370 6.482275 2.922706 2.717993 5.160908 2.176814 4.083949 4.503089 3.445977 4.383765 4.942816 1.095225 5.156931 5.629720 3.068549 3.925074 5.630972 6.328155 2.182655 6.250384 6.874506 3.444788 6.451032 7.173989 3.381182 4.055593 4.470613 4.967323 4.357071 3.968574 4.460663 0.000000 5.933864 6.770947 8.980342 9.551982 3.003036 4.505002 8.572660 3.516709 2.189958 2.928479 3.232388 3.454397 3.610562 4.842046 1.096232 3.262639 5.754452 4.436937 3.925159 4.407531 5.712067 2.173891 4.138263 5.547979 3.439613 4.636834 6.456943 6.819672 7.838661 8.123023 2.486435 4.342888 3.989760 5.395655 0.000000 5.012752 5.048378 7.259815 7.326263 2.913074 3.411070 6.507779 4.669040 2.936469 2.184721 5.235398 3.640125 3.449686 5.736805 3.306605 1.095936 4.177906 6.647794 4.496186 3.924835 7.047884 4.232551 2.178371 7.438974 4.752553 3.442237 4.898076 4.939232 6.005890 6.039930 4.817887 3.930517 4.357309 5.722836 3.395240 0.000000 6.080334 9.116843 9.136227 11.285932 5.056083 6.417919 9.646627 3.435795 5.537482 5.454542 2.174198 6.602697 5.018448 3.925157 5.288479 6.706554 7.276852 1.095274 7.333184 5.977788 3.442331 6.181865 7.453202 2.180874 7.147714 7.136122 7.336716 8.591515 8.595770 9.631284 2.493225 7.059245 4.231700 5.020338 4.744480 7.268758 0.000000 8.038130 4.677103 10.146311 7.905863 5.008504 4.887132 8.417301 5.941325 3.430782 6.231311 6.608635 2.173982 7.529228 6.354365 3.924476 6.130747 5.980833 7.569248 1.095307 8.556680 7.345512 3.442820 7.364042 7.902942 2.180079 8.487709 7.374461 6.007313 8.426427 7.319598 6.636003 2.535408 7.881220 6.164791 5.020396 5.297877 8.253054 0.000000 4.737480 8.901904 7.186852 10.312725 5.067685 6.226735 8.255332 5.317450 6.203118 3.434194 5.018345 7.517507 2.173029 6.391194 6.073336 3.924066 6.563022 5.881677 8.546750 1.095175 7.088305 7.313840 3.442725 6.864548 8.461600 2.180550 6.125028 7.891630 7.091724 8.592572 4.458437 7.835758 2.497918 6.895126 5.210174 5.020000 6.038398 9.555952 0.000000 4.965768 7.123302 7.024165 8.585306 5.000469 5.201116 7.158180 3.434078 5.948226 6.357123 3.925500 6.337104 6.393357 2.173808 6.676155 7.658646 5.514394 3.441959 7.357989 7.721137 1.095020 7.651602 8.793925 2.180029 7.956252 8.823044 5.506259 6.440775 6.388975 7.162363 5.021066 6.108903 5.577552 2.510654 6.744933 7.909934 4.348760 7.886205 8.015703 0.000000 8.252042 7.715008 11.172674 10.826834 5.035728 6.185192 10.365762 5.562794 3.435161 5.251662 5.277189 3.929410 6.070716 6.675802 2.174722 5.176571 7.519774 6.208361 3.443338 6.718326 7.427707 1.095314 5.936589 7.225587 2.181755 6.661855 8.493860 8.289447 9.839227 9.669812 4.643041 5.023755 6.484312 7.146064 2.497064 4.895858 6.362611 4.349679 7.521683 8.367498 0.000000 6.176587 7.263008 8.146477 9.011238 4.991426 5.643805 7.928347 6.471441 5.225307 3.437854 6.709056 6.079795 3.926906 7.654854 5.143994 2.173472 6.120081 8.057296 6.770597 3.442938 8.858442 5.948089 1.095068 9.036535 6.716929 2.181390 6.407779 6.906985 7.314689 7.738581 6.042128 6.433356 5.021129 7.768326 4.800667 2.503717 8.463933 7.588154 4.349707 9.782909 6.243976 0.000000 6.130869 8.997702 8.690015 10.790112 5.791707 6.632145 9.190944 3.917097 6.512705 6.721178 3.442248 7.238676 6.423765 3.441469 6.730538 8.082662 7.225336 2.179348 8.076763 7.580935 2.179211 7.627121 9.028211 1.095432 8.252267 8.808741 7.178716 8.378734 8.233141 9.239924 4.340841 7.376318 5.488212 4.350101 6.498290 8.523504 2.512405 8.792817 7.662446 2.511739 8.048340 10.069121 0.000000 9.106620 6.900874 11.669247 10.148800 5.784534 6.335285 10.309851 6.517452 3.914191 6.541005 6.671939 3.444290 7.666177 7.287627 3.441407 6.351473 7.614867 7.576146 2.179963 8.492842 8.118468 2.179541 7.340039 8.252791 1.095735 8.351264 8.867168 7.976216 10.087189 9.351102 6.366295 4.366218 8.077012 7.456468 4.342485 5.683651 7.957685 2.512197 9.421641 8.857001 2.512811 7.505457 9.076231 0.000000 6.076322 8.931885 8.126398 10.381537 5.793448 6.746687 8.715939 6.720531 6.500263 3.918552 6.626549 7.657426 3.442166 7.914982 6.278274 3.440776 7.099050 7.754430 8.501481 2.179340 8.879050 7.288796 2.179572 8.808807 8.342672 1.095432 6.925868 8.173649 7.797379 8.874668 5.901386 8.027224 4.343219 8.237244 5.551629 4.346510 7.964605 9.446581 2.512179 9.831246 7.430757 2.513234 9.719126 9.193659 0.000000 0.1404004 0.0914900 0.0784979 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= 339 341 343 343 343 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 26565 NPrTT= 130975 LenC2= 21408 LenP2D= 62289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.99D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 341 342 342 344 344 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3174.07822860025 -3174.09251235385 -0.014283753600 -3174.36181000226 -0.269297648417 -3173.40645642661 0.955353575655 -3174.48934997698 -1.082893550373 -3174.54921587163 -0.059865894652 -3174.57649062950 -0.027274757869 -3174.57920765769 -0.002717028190 -3174.57954694880 -0.000339291111 -3174.57956869961 -0.000021750806 -3174.57957580860 -0.000007108993 -3174.57945123519 0.000124573413 -3174.57947236473 -0.000021129544 -3174.57947110543 0.000001259307 -3174.57947256530 -0.000001459877 -3174.57947258518 -0.000000019882 -3174.57947258603 -0.000000000842 -3174.57947258628 -0.000000000258 -3174.57947258643 -0.000000000146 -3174.57947258630 0.000000000128 -3174.57947259 20 3.165075261333e+03 -1.502494677577e+04 4.918845681468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433780 IEndB= 433780 NGot= 939524096 MDV= 939244227 LenX= 939244227 LenY= 939106886 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. 3.33567025e+00 2.05007577e-01 3.01591971e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 17 17 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035270974 0.031537028 0.019433644 0.002772611 -0.045749164 0.019075529 -0.006643045 0.040980662 -0.021062094 -0.032566085 -0.025887004 -0.020301609 -0.004748870 0.005144827 -0.005632358 0.016647616 -0.005409190 0.015039757 0.004935794 -0.008915892 0.008202908 -0.008489396 -0.003466763 0.006669017 -0.006814262 0.009507343 -0.008645436 0.007177902 -0.010268375 -0.001993150 0.007507724 0.000181413 0.009240268 -0.007586986 -0.013800216 -0.010920135 0.010906082 0.009803022 0.000019316 -0.005543878 0.000080105 -0.015092824 0.006151172 0.006744355 0.006105368 -0.009885292 -0.005541559 0.008187101 -0.015868597 -0.008079735 -0.014310369 0.008861623 0.000962112 0.003531324 -0.003828147 -0.006986581 -0.005167980 0.005103360 0.006819491 -0.002112450 -0.003016371 0.000298423 -0.009849853 0.004305907 -0.001033595 0.008265806 -0.007916953 -0.001295605 0.005510415 0.010880201 0.002571311 -0.004431307 0.004111022 -0.007186537 0.009512592 -0.003268121 0.009525993 0.006684436 -0.026901009 -0.026646929 -0.013457835 0.004296630 0.038460694 -0.009080871 -0.009372757 -0.037171807 0.004645103 0.016024160 0.040206829 -0.000332614 -0.001628731 -0.000670379 0.001840645 0.002000827 0.006260917 0.002675766 0.000345038 -0.002664087 -0.000033106 0.000505150 -0.001551497 0.003663956 -0.001183158 0.003480649 -0.000691250 0.001452144 -0.002261018 -0.001722453 0.003520611 0.000295218 0.002431542 -0.001110573 -0.003308579 -0.000853023 0.002067344 0.003415602 -0.000798767 -0.000177430 0.000290137 -0.003132304 0.002042245 0.001184578 0.003764912 -0.002863560 -0.000488128 0.002568922 0.002823001 0.000632602 -0.001721297 0.000587860 -0.002674778 0.002341011 -0.000883778 0.002674105 0.001933749 0.045749164 0.012258701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3174.61210931861 -3174.61213948438 -0.000030165765 -3174.61213886429 0.000000620089 -3174.61213966990 -0.000000805612 -3174.61213970322 -0.000000033317 -3174.61213972536 -0.000000022141 -3174.61213972600 -0.000000000646 -3174.61213972606 -0.000000000055 -3174.61213972596 0.000000000098 -3174.61213973 9 3.163338374922e+03 -1.486075837546e+04 4.837674224826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433780 IEndB= 433780 NGot= 939524096 MDV= 939244227 LenX= 939244227 LenY= 939106886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719069 -100.705489 -100.699465 -100.697480 -76.461045 -14.017760 -13.992179 -10.003656 -10.001057 -9.989727 -9.977919 -9.973337 -9.950554 -9.949404 -9.940660 -9.939896 -9.938873 -9.938161 -9.935361 -9.934641 -9.934075 -9.933882 -9.933743 -9.933441 -9.933230 -9.931484 -9.927804 -9.927231 -9.924033 -9.921702 -9.198185 -9.184306 -9.178392 -9.176405 -7.023969 -7.010478 -7.010055 -7.009940 -7.004484 -7.002544 -6.996408 -6.995494 -6.990628 -6.989592 -6.988626 -6.987559 -6.435337 -4.652258 -4.650652 -4.650120 -0.911911 -0.850819 -0.812703 -0.811539 -0.803725 -0.797909 -0.785492 -0.771201 -0.755227 -0.736082 -0.706003 -0.705215 -0.701758 -0.699768 -0.695929 -0.692767 -0.660654 -0.635133 -0.581088 -0.576279 -0.570922 -0.567013 -0.565967 -0.561135 -0.558807 -0.529511 -0.496160 -0.494390 -0.491466 -0.475183 -0.459762 -0.437076 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1.091029 1.108743 1.113748 1.125641 1.136275 1.155443 1.156960 1.184249 1.197612 1.221073 1.244820 1.248546 1.268142 1.310199 1.352841 1.371859 1.392641 1.419204 1.483213 1.487066 1.511589 1.531198 4.828166 4.858714 4.928836 5.863519 5.874777 5.877001 5.878978 5.899821 5.902109 5.914429 5.921419 5.928372 5.941025 5.994656 6.031648 6.549219 8.700208 8.834440 8.926221 8.954878 22.248281 22.289719 22.299659 22.303786 22.497725 22.516839 22.523900 22.531256 22.541584 22.546008 22.546899 22.565119 22.612587 22.620815 22.637097 22.649384 22.656882 22.659618 22.669508 22.708007 22.750284 22.752366 22.768304 31.515309 31.587436 166.975534 217.581255 217.741202 217.836837 217.877601 137.016763 137.016864 137.016826 137.016839 106.131913 22.044503 22.045145 15.956365 15.956438 15.957728 15.954979 15.954745 15.954273 15.954166 15.954058 15.954575 15.954466 15.954733 15.955957 15.954643 15.955603 15.955567 15.955809 15.956059 15.954798 15.955692 15.955675 15.956112 15.955683 15.954296 21.398051 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97504 1.00933 1.09247 0.92715 1.79225 1.79323 1.80179 0.22798 0.22799 0.22724 0.79094 0.80256 0.91198 0.75729 0.77572 0.93536 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0.85929 0.19478 -0.03164 0.18040 1.17444 0.81415 0.75851 0.53846 0.92633 0.76274 0.90788 0.11885 0.20099 0.02329 1.17444 0.81415 0.75841 0.53801 0.79621 0.92340 0.87671 0.15898 0.08275 0.10421 1.17444 0.81414 0.75894 0.53887 0.82564 0.91732 0.85252 0.11409 0.08105 0.14635 1.17440 0.81391 0.73251 0.69446 0.82914 0.83494 0.89869 0.05736 -0.02000 0.10759 1.17441 0.81388 0.73203 0.73744 0.90064 0.77952 0.87746 0.02932 0.00935 0.09675 1.17438 0.81410 0.74494 0.63071 0.88156 0.81140 0.85362 0.21642 0.03040 0.17326 1.17437 0.81412 0.74485 0.62040 0.83462 0.84846 0.86552 0.09373 0.13377 0.19589 0.51596 0.23908 0.50366 0.18150 0.51418 0.21103 0.51172 0.21412 0.51594 0.24601 0.51277 0.21694 0.51500 0.24769 0.51461 0.24707 0.51468 0.24576 0.51426 0.24497 0.51531 0.25055 0.51438 0.24492 0.51468 0.24695 0.51502 0.24989 0.51460 0.24619 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 Cl Cl Cl Cl P 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 H H H H H H H H H H H H H H H -0.016181 -0.005048 0.004614 0.012443 0.888955 -0.536091 0.139384 0.004225 -0.082326 -0.020533 -0.285546 -0.260220 -0.309111 -0.301105 -0.254781 -0.276828 0.514724 -0.241638 -0.219585 -0.233265 -0.215027 -0.237749 -0.223297 -0.225639 -0.227247 -0.223375 -0.122991 -0.150786 -0.330787 -0.325731 0.244958 0.314837 0.274793 0.274160 0.238054 0.270290 0.237304 0.238322 0.239560 0.240761 0.234137 0.240700 0.238373 0.235088 0.239206 0.00000 3.25272813e+00 3.62394100e-01 2.96591219e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2676 0.9211 7.5386 11.2264 -212.3669 -198.8538 -207.5593 2.9595 -23.2678 6.2653 -6.1069 7.4062 -1.2993 2.9595 -23.2678 6.2653 348.4162 -35.2072 433.6772 84.2934 23.2275 179.2423 165.2524 -26.7403 194.3678 -22.4040 -7576.2302 -5018.7764 -7531.9720 16.0750 -2169.9967 -113.6984 334.6981 -2094.6938 414.0707 -2289.3186 -2651.2555 -2039.2037 126.6309 -579.4463 -123.0387 0 -3174.6121397 4.494E-9 9.496E-6 -4.5403269,5.5063381,-0.9660112,2.2002955,-17.2990682,4.6581181 C01 [X(C23H15Cl4N2P1)] 3.2527281 0.3623941 2.9659122 @ -0.000001404 0.000006248 0.000005214 -0.000003902 -0.000013432 0.000006185 -0.000000671 0.000010364 -0.000003465 0.000005296 0.000005812 0.000010248 0.000006737 0.000005138 0.000001167 0.000020430 -0.000011643 -0.000000689 0.000004277 0.000007979 0.000005848 0.000014160 0.000025689 0.000040203 -0.000006147 -0.000011628 -0.000012839 -0.000037324 -0.000005159 0.000007595 -0.000004175 0.000005928 -0.000013426 -0.000014663 0.000009700 -0.000000702 0.000017220 -0.000002425 -0.000004175 -0.000019401 -0.000004429 -0.000017852 0.000006060 0.000016234 0.000000165 0.000011242 -0.000010562 -0.000009483 -0.000014145 0.000003039 -0.000000961 0.000006743 0.000007072 -0.000009228 0.000005703 -0.000007685 0.000004593 0.000001110 0.000005203 -0.000002218 -0.000008411 -0.000003662 -0.000011903 0.000009143 0.000006404 0.000005591 -0.000004775 0.000002068 0.000004673 0.000006247 0.000005259 0.000003283 0.000003673 -0.000005254 -0.000001910 -0.000000926 0.000002306 0.000005595 0.000003327 0.000004610 0.000000708 -0.000002465 0.000009504 -0.000002638 -0.000018948 -0.000019376 0.000010937 -0.000016542 -0.000029646 -0.000012189 0.000003389 -0.000014061 -0.000003034 0.000010975 -0.000001461 0.000001277 -0.000006752 0.000000999 -0.000005835 0.000006970 -0.000008598 0.000006702 0.000005062 0.000002505 -0.000006361 0.000000786 -0.000003424 -0.000000074 0.000001043 0.000003197 -0.000002723 0.000003101 -0.000002167 0.000000759 -0.000001348 0.000003550 0.000001206 -0.000002846 0.000000970 -0.000003201 0.000007093 -0.000000417 -0.000000034 -0.000000055 -0.000000651 0.000003568 -0.000000988 0.000006424 -0.000005306 0.000005837 -0.000000529 0.000001360 0.000000266 0.000000006 0.000003372 477.0452609999997 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000187835 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H15Cl4N2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 477.0452609999997 0 1 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13512.inp" -scrdir="/scratch/" chk=000187835-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 000187835 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 35 35 35 35 31 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 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 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 (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| 0.000146 0.000049 0.095484 0.023231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.370607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3685.1336703756 370 840 370 125 125 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 45 45 45 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 0 477.0452609999997 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.622122 0.000000 3.238588 6.373468 0.000000 6.376956 3.257610 5.353122 0.000000 3.334260 4.494801 6.180583 6.861178 0.000000 3.253741 2.942663 5.357451 5.196699 1.686796 0.000000 4.065130 4.067826 2.694448 2.693756 5.652279 4.241995 0.000000 3.476990 5.744323 6.531799 7.912296 1.876870 2.993295 6.456444 0.000000 5.198864 4.669547 7.909731 7.608744 1.871152 2.759503 6.978312 2.987542 0.000000 3.477212 5.718573 6.331284 7.756309 1.876967 3.082457 6.271420 3.068421 2.958116 0.000000 4.408587 7.069027 7.584539 9.310135 2.882518 4.298935 7.775849 1.415669 3.579646 3.474980 0.000000 5.939599 3.877424 8.292451 7.051967 2.834846 2.936133 6.919788 3.927194 1.412382 4.154052 4.714406 0.000000 3.362808 6.915270 6.301913 8.656025 2.895089 4.140033 6.821247 3.354789 4.146887 1.414260 3.388269 5.428992 0.000000 3.529387 5.630397 6.181072 7.507738 2.827729 3.240223 6.068315 1.413438 3.936725 4.253269 2.456317 4.506990 4.508363 0.000000 6.103618 6.025617 9.008121 8.981185 2.861235 4.091632 8.281158 3.599316 1.414943 3.301248 3.643231 2.458361 4.273806 4.761642 0.000000 4.499664 5.738258 6.940935 7.802347 2.819083 3.642298 6.609521 4.350342 3.293778 1.417255 4.757777 4.290022 2.456849 5.509810 3.508199 0.000000 2.819116 2.804506 4.166330 4.167459 2.832854 1.361670 2.886755 3.884482 4.109659 3.829551 5.232182 4.196618 4.675039 3.825934 5.418090 4.330463 0.000000 5.199144 8.104418 8.230232 10.220840 4.191786 5.434553 8.617915 2.443852 4.831753 4.838314 1.412768 5.832161 4.553839 2.829885 4.838056 6.149319 6.258403 0.000000 7.340854 4.777420 9.684495 8.031485 4.156294 4.336090 8.194233 5.094406 2.438743 5.286867 5.663322 1.413270 6.548300 5.685062 2.829183 5.240166 5.558485 6.686357 0.000000 4.331557 7.952920 6.902031 9.519315 4.200272 5.345576 7.633942 4.751450 5.259913 2.442979 4.623254 6.540591 1.412172 5.902478 5.187869 2.828901 5.763472 5.691631 7.564242 0.000000 4.483331 6.888395 6.965628 8.616673 4.154041 4.644685 7.121951 2.442573 5.099135 5.423354 2.830484 5.663667 5.438162 1.412159 5.723155 6.746517 5.145239 2.448748 6.701491 6.770812 0.000000 7.473949 6.635532 10.301744 9.763712 4.175326 5.186652 9.368449 4.848060 2.442619 4.649993 4.812803 2.834116 5.631791 5.889104 1.412456 4.625004 6.527251 5.843721 2.449626 6.435278 6.752443 0.000000 5.253996 6.952083 7.477680 8.743579 4.148915 4.967915 7.435803 5.499234 4.623871 2.446197 5.704884 5.637182 2.831867 6.696149 4.588197 1.411712 5.482080 7.034109 6.473549 2.449314 7.857783 5.587810 0.000000 5.232295 8.028205 7.953414 9.914095 4.696498 5.576716 8.332340 2.821667 5.472857 5.664479 2.450379 6.241598 5.457842 2.449467 5.758065 7.018813 6.224060 1.414218 7.151476 6.680610 1.413852 6.735973 8.005344 0.000000 8.012071 6.108201 10.605641 9.342834 4.688890 5.286303 9.331930 5.476819 2.818455 5.492566 5.705273 2.452197 6.636446 6.284254 2.449311 5.384853 6.587509 6.691376 1.414033 7.522737 7.186675 1.414775 6.456802 7.371339 0.000000 5.186441 7.970508 7.464041 9.559619 4.698250 5.688576 7.915156 5.663934 5.457923 2.823122 5.649587 6.630897 2.450495 6.863145 5.323707 2.448734 6.109239 6.839057 7.535254 1.414102 7.869766 6.419686 1.414483 7.860232 7.447745 0.000000 1.814668 4.103695 2.810202 4.566419 3.524987 2.547480 2.415541 4.205279 5.150827 4.096943 5.447978 5.483146 4.533939 4.047791 6.333237 4.759005 1.447936 6.346836 6.878770 5.504967 5.200575 7.571689 5.683054 6.243868 7.807464 6.014124 0.000000 4.121985 1.804607 4.570819 2.805384 4.058546 2.396592 2.416746 5.174750 4.943491 5.086811 6.553928 4.633339 6.042284 4.969231 6.317423 5.326404 1.455578 7.550826 5.837489 7.053567 6.229744 7.242831 6.445609 7.414260 7.040338 7.230588 2.426379 0.000000 2.796257 4.553643 1.821895 3.952256 4.916379 3.785945 1.338487 5.557121 6.477310 5.384260 6.792615 6.677296 5.739119 5.238061 7.692900 5.905794 2.482216 7.604404 8.039221 6.552839 6.261626 8.897943 6.689022 7.374682 9.051323 6.987876 1.405703 2.749849 0.000000 4.562162 2.796740 3.959074 1.817821 5.289916 3.687935 1.344630 6.281188 6.319022 6.133842 7.659766 6.031477 6.934509 5.936813 7.677985 6.351231 2.483894 8.580082 7.211398 7.837952 7.090206 8.631374 7.319552 8.333627 8.429589 8.011265 2.749683 1.401480 2.304340 0.000000 4.858293 7.443039 8.094226 9.799044 3.036393 4.657426 8.291280 2.191663 3.472605 3.123534 1.095646 4.771674 2.976832 3.453941 3.171152 4.265568 5.671431 2.172006 5.607285 4.037661 3.926056 4.334132 5.066891 3.438704 5.428530 4.972126 5.929075 7.001676 7.301451 8.150036 0.000000 5.589643 2.840416 7.624990 6.019153 2.917468 2.384776 6.037225 4.055232 2.162327 4.419793 5.098629 1.095066 5.700288 4.353550 3.438035 4.603194 3.468185 6.174939 2.199681 6.862058 5.575085 3.928568 5.985380 6.379186 3.456793 6.984802 4.848484 3.689193 5.929197 5.070947 5.329618 0.000000 3.030863 7.201069 6.120911 8.854601 3.048864 4.300767 6.870088 2.875619 4.470719 2.184373 2.782072 5.744018 1.094512 3.895732 4.653340 3.450925 4.784226 3.748399 6.908524 2.174893 4.635278 6.036023 3.926155 4.574513 7.034243 3.440248 4.490869 6.223761 5.696770 7.075836 2.605187 5.964050 0.000000 3.335616 4.773211 5.578370 6.482276 2.922706 2.717993 5.160909 2.176813 4.083949 4.503089 3.445976 4.383765 4.942816 1.095225 5.156930 5.629720 3.068549 3.925074 5.630972 6.328155 2.182654 6.250383 6.874505 3.444789 6.451032 7.173989 3.381183 4.055593 4.470614 4.967323 4.357071 3.968574 4.460663 0.000000 5.933864 6.770946 8.980342 9.551982 3.003036 4.505002 8.572660 3.516710 2.189958 2.928480 3.232388 3.454397 3.610562 4.842046 1.096231 3.262639 5.754452 4.436938 3.925159 4.407532 5.712067 2.173890 4.138263 5.547979 3.439613 4.636834 6.456944 6.819672 7.838661 8.123023 2.486435 4.342888 3.989760 5.395655 0.000000 5.012751 5.048377 7.259816 7.326263 2.913074 3.411071 6.507778 4.669041 2.936469 2.184722 5.235399 3.640125 3.449686 5.736805 3.306605 1.095936 4.177905 6.647795 4.496186 3.924836 7.047884 4.232551 2.178371 7.438975 4.752553 3.442237 4.898076 4.939231 6.005890 6.039929 4.817888 3.930517 4.357309 5.722836 3.395240 0.000000 6.080334 9.116843 9.136227 11.285932 5.056083 6.417918 9.646626 3.435795 5.537482 5.454542 2.174198 6.602697 5.018448 3.925157 5.288479 6.706553 7.276851 1.095274 7.333183 5.977788 3.442331 6.181865 7.453202 2.180874 7.147714 7.136122 7.336716 8.591514 8.595770 9.631283 2.493225 7.059246 4.231700 5.020338 4.744480 7.268759 0.000000 8.038130 4.677102 10.146312 7.905864 5.008504 4.887132 8.417301 5.941325 3.430782 6.231311 6.608635 2.173982 7.529228 6.354365 3.924476 6.130747 5.980832 7.569248 1.095308 8.556681 7.345512 3.442820 7.364042 7.902943 2.180079 8.487709 7.374461 6.007313 8.426427 7.319597 6.636003 2.535408 7.881219 6.164790 5.020396 5.297877 8.253054 0.000000 4.737479 8.901903 7.186853 10.312725 5.067685 6.226735 8.255332 5.317450 6.203118 3.434194 5.018345 7.517507 2.173029 6.391194 6.073335 3.924065 6.563022 5.881678 8.546750 1.095174 7.088306 7.313839 3.442724 6.864549 8.461600 2.180550 6.125028 7.891630 7.091724 8.592571 4.458437 7.835758 2.497919 6.895126 5.210174 5.020000 6.038398 9.555952 0.000000 4.965767 7.123301 7.024165 8.585307 5.000469 5.201115 7.158180 3.434077 5.948226 6.357122 3.925500 6.337104 6.393357 2.173807 6.676154 7.658646 5.514394 3.441959 7.357989 7.721137 1.095019 7.651602 8.793924 2.180029 7.956252 8.823044 5.506259 6.440775 6.388976 7.162363 5.021066 6.108903 5.577552 2.510654 6.744933 7.909934 4.348760 7.886204 8.015703 0.000000 8.252041 7.715008 11.172674 10.826835 5.035728 6.185192 10.365762 5.562795 3.435161 5.251662 5.277190 3.929409 6.070716 6.675802 2.174722 5.176571 7.519773 6.208361 3.443338 6.718326 7.427707 1.095315 5.936589 7.225587 2.181755 6.661855 8.493860 8.289447 9.839228 9.669812 4.643041 5.023756 6.484311 7.146064 2.497064 4.895858 6.362611 4.349680 7.521683 8.367498 0.000000 6.176586 7.263007 8.146478 9.011238 4.991425 5.643805 7.928347 6.471442 5.225307 3.437855 6.709056 6.079794 3.926906 7.654854 5.143994 2.173472 6.120081 8.057297 6.770596 3.442938 8.858442 5.948088 1.095068 9.036535 6.716929 2.181390 6.407779 6.906984 7.314688 7.738580 6.042129 6.433355 5.021129 7.768326 4.800667 2.503717 8.463934 7.588154 4.349707 9.782909 6.243976 0.000000 6.130869 8.997702 8.690015 10.790113 5.791707 6.632145 9.190944 3.917097 6.512705 6.721178 3.442248 7.238676 6.423765 3.441469 6.730537 8.082662 7.225336 2.179347 8.076763 7.580935 2.179212 7.627121 9.028210 1.095431 8.252267 8.808741 7.178717 8.378734 8.233142 9.239924 4.340841 7.376319 5.488212 4.350100 6.498290 8.523504 2.512404 8.792817 7.662446 2.511739 8.048340 10.069121 0.000000 9.106619 6.900874 11.669247 10.148801 5.784534 6.335285 10.309851 6.517452 3.914190 6.541006 6.671939 3.444290 7.666177 7.287627 3.441407 6.351473 7.614866 7.576146 2.179963 8.492842 8.118467 2.179541 7.340039 8.252790 1.095735 8.351264 8.867168 7.976216 10.087189 9.351102 6.366295 4.366218 8.077012 7.456467 4.342484 5.683651 7.957685 2.512197 9.421641 8.857000 2.512811 7.505456 9.076230 0.000000 6.076321 8.931884 8.126398 10.381537 5.793448 6.746687 8.715939 6.720531 6.500264 3.918552 6.626549 7.657426 3.442166 7.914982 6.278274 3.440775 7.099050 7.754430 8.501481 2.179341 8.879050 7.288796 2.179572 8.808807 8.342672 1.095432 6.925868 8.173649 7.797378 8.874667 5.901386 8.027224 4.343219 8.237244 5.551629 4.346510 7.964605 9.446582 2.512179 9.831245 7.430757 2.513234 9.719126 9.193659 0.000000 C23H15Cl4N2P 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 0 477.0452609999997 AuxInfo=1/0/N:24,25,26,18,21,19,22,20,23,11,14,12,15,13,16,8,9,10,27,28,17,29,30,1,2,3,4,7,6,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.2,29.2,30.4/rA:45ClClClClP4N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s5;s5;s8;s9;s10;s8;s9;s10;s6;s11;s12;s13;s14;s15;s16;s18s21;s19s22;s20s23;s1s17;s2s17;s3s7s27;s4s7s28;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1404004 0.0914900 0.0784979 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= 26565 NPrTT= 130975 LenC2= 21408 LenP2D= 62289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.99D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 340 341 343 344 344 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3174.13682852023 -3174.09863941255 0.038189107681 -3174.36705058501 -0.268411172465 -3173.79971964274 0.567330942274 -3174.57963210522 -0.779912462483 -3174.60025623727 -0.020624132049 -3174.61043258480 -0.010176347531 -3174.61206596555 -0.001633380744 -3174.61216397247 -0.000098006919 -3174.61217118523 -0.000007212765 -3174.61207707437 0.000094110863 -3174.61209312042 -0.000016046052 -3174.61208786639 0.000005254027 -3174.61209390238 -0.000006035987 -3174.61209408049 -0.000000178106 -3174.61209408719 -0.000000006706 -3174.61209408776 -0.000000000570 -3174.61209408777 -0.000000000006 -3174.61209408786 -0.000000000095 -3174.61209409 19 3.163338666893e+03 -1.486075923189e+04 4.837674800533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434380 IEndB= 434380 NGot= 939524096 MDV= 939243627 LenX= 939243627 LenY= 939106286 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523272 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.06D-14 1.00D-09 XBig12= 8.48D+02 9.20D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.06D-14 1.00D-09 XBig12= 2.52D+02 2.45D+00. 135 vectors produced by pass 2 Test12= 3.06D-14 1.00D-09 XBig12= 2.07D+00 2.56D-01. 135 vectors produced by pass 3 Test12= 3.06D-14 1.00D-09 XBig12= 4.55D-03 1.07D-02. 116 vectors produced by pass 4 Test12= 3.06D-14 1.00D-09 XBig12= 2.58D-06 1.33D-04. 30 vectors produced by pass 5 Test12= 3.06D-14 1.00D-09 XBig12= 4.01D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 3.06D-14 1.00D-09 XBig12= 7.60D-14 2.61D-08. 2 vectors produced by pass 7 Test12= 3.06D-14 1.00D-09 XBig12= 2.90D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 691 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.067 16.288 359.775 -13.983 2.360 262.589 719.505 67.843 733.777 -48.015 3.760 454.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11951.700S 2017-10-11T19:06:00.000+02:00 -100.71906 -100.70547 -100.69945 -100.69748 -76.46105 -14.01775 -13.99220 -10.00365 -10.00106 -9.98973 -9.97791 -9.97333 -9.95056 -9.94939 -9.94066 -9.93989 -9.93888 -9.93816 -9.93536 -9.93463 -9.93407 -9.93388 -9.93374 -9.93344 -9.93323 -9.93148 -9.92781 -9.92723 -9.92403 -9.92170 -9.19818 -9.18429 -9.17838 -9.17640 -7.02396 -7.01046 -7.01004 -7.00993 -7.00448 -7.00254 -6.99639 -6.99548 -6.99062 -6.98958 -6.98863 -6.98756 -6.43534 -4.65227 -4.65066 -4.65013 -0.91191 -0.85082 -0.81270 -0.81154 -0.80372 -0.79791 -0.78549 -0.77119 -0.75522 -0.73608 -0.70601 -0.70521 -0.70176 -0.69977 -0.69593 -0.69277 -0.66065 -0.63513 -0.58109 -0.57628 -0.57092 -0.56701 -0.56596 -0.56114 -0.55881 -0.52951 -0.49615 -0.49438 -0.49147 -0.47518 -0.45976 -0.43708 -0.43386 -0.43030 -0.42712 -0.42365 -0.41859 -0.41466 -0.40861 -0.40601 -0.40331 -0.40172 -0.39876 -0.39690 -0.39150 -0.39064 -0.36182 -0.35904 -0.35256 -0.34714 -0.34520 -0.33595 -0.33374 -0.33163 -0.32944 -0.32150 -0.32113 -0.31837 -0.29569 -0.28941 -0.27870 -0.27752 -0.26581 -0.26360 -0.25923 -0.25821 -0.25559 -0.25321 -0.25206 -0.24602 -0.24493 -0.23354 -0.21976 -0.21550 -0.19472 -0.08723 -0.08047 -0.06878 -0.06659 -0.06338 -0.05607 -0.05321 -0.05083 -0.04780 -0.02665 -0.00838 0.00186 0.02412 0.03580 0.03920 0.04172 0.06751 0.07108 0.08084 0.08706 0.08927 0.10467 0.10996 0.11155 0.11332 0.11692 0.11818 0.12064 0.12262 0.12837 0.13238 0.13695 0.13714 0.16061 0.16471 0.17405 0.18432 0.18798 0.19673 0.20440 0.20803 0.21099 0.21997 0.22300 0.23071 0.23724 0.23894 0.24407 0.24687 0.24972 0.25465 0.26085 0.26461 0.26542 0.27391 0.27506 0.27586 0.28725 0.29506 0.30004 0.30777 0.31092 0.31372 0.31808 0.32094 0.32697 0.33049 0.33242 0.33903 0.34184 0.34228 0.34672 0.34833 0.35255 0.35576 0.35872 0.36270 0.36729 0.36965 0.37471 0.37863 0.38113 0.38590 0.38684 0.39031 0.39418 0.39708 0.39946 0.40445 0.40701 0.41388 0.41592 0.42164 0.42281 0.43055 0.43457 0.44604 0.45019 0.45477 0.45655 0.46548 0.47427 0.48077 0.48771 0.49234 0.49943 0.50942 0.51209 0.52008 0.53835 0.54280 0.54734 0.56006 0.57084 0.57386 0.58517 0.58960 0.59516 0.59684 0.60179 0.60334 0.60984 0.62016 0.62228 0.63561 0.64040 0.64727 0.65428 0.66242 0.67101 0.67556 0.68559 0.68954 0.69536 0.70384 0.70970 0.71531 0.72026 0.72883 0.73495 0.73820 0.74923 0.76068 0.76786 0.78526 0.79896 0.81581 0.81916 0.83891 0.85650 0.87365 0.88297 0.89037 0.89278 0.89688 0.91134 0.91497 0.92888 0.93265 0.94071 0.95596 0.96022 0.96769 0.97998 0.98971 0.99660 1.00300 1.02203 1.02836 1.04289 1.04779 1.05619 1.08299 1.09106 1.10876 1.11375 1.12564 1.13630 1.15546 1.15696 1.18425 1.19762 1.22113 1.24482 1.24854 1.26815 1.31021 1.35285 1.37188 1.39261 1.41921 1.48318 1.48706 1.51156 1.53119 4.82814 4.85872 4.92882 5.86353 5.87476 5.87701 5.87904 5.89983 5.90212 5.91443 5.92141 5.92840 5.94101 5.99468 6.03163 6.54920 8.70021 8.83445 8.92623 8.95489 22.24829 22.28972 22.29966 22.30378 22.49773 22.51684 22.52390 22.53126 22.54159 22.54600 22.54690 22.56512 22.61259 22.62082 22.63710 22.64939 22.65688 22.65962 22.66951 22.70801 22.75029 22.75237 22.76830 31.51531 31.58741 166.97552 217.58126 217.74121 217.83685 217.87761 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 Cl Cl Cl Cl P 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 H H H H H H H H H H H H H H H -0.016178 -0.005067 0.004547 0.012471 0.889072 -0.536024 0.139312 0.004289 -0.082277 -0.020649 -0.285403 -0.260466 -0.309057 -0.301103 -0.254651 -0.276894 0.514588 -0.241581 -0.219615 -0.233258 -0.215028 -0.237763 -0.223365 -0.225718 -0.227206 -0.223357 -0.122936 -0.150841 -0.330583 -0.325807 0.244905 0.314933 0.274836 0.274089 0.238043 0.270271 0.237280 0.238346 0.239543 0.240742 0.234143 0.240736 0.238406 0.235069 0.239204 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 30 Cl Cl Cl Cl P 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 -0.016178 -0.005067 0.004547 0.012471 0.889072 -0.536024 0.139312 0.004289 -0.082277 -0.020649 -0.040498 0.054467 -0.034221 -0.027015 -0.016607 -0.006622 0.514588 -0.004301 0.018731 0.006285 0.025714 -0.003620 0.017371 0.012688 0.007864 0.015847 -0.122936 -0.150841 -0.330583 -0.325807 0.00000 -4.38432480e+00 -5.18832113e-01 1.40153563e-01 3.88066551e+02 1.62875573e+01 3.59774756e+02 -1.39830580e+01 2.35986549e+00 2.62589427e+02 -9.2403 -7.1937 -0.0011 -0.0002 0.0009 3.5755 7.6180 18.7934 28.7127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0895 18.7661 28.4708 36.5583 41.0930 54.5291 56.8490 59.7291 65.9480 74.4182 79.8092 112.5273 129.0715 159.2434 175.4083 177.9199 191.9943 202.3348 213.9508 229.9228 233.5348 241.2884 247.4578 272.9951 290.2957 308.1605 318.3525 342.5729 378.4363 393.1116 400.4356 403.8547 404.9877 439.6078 450.7931 479.5774 510.6954 521.0124 524.0303 552.3283 573.6372 602.7327 610.7459 611.6836 612.7054 653.9540 663.1009 689.1520 690.7758 697.1896 699.9827 706.5377 724.9065 739.2935 754.9513 762.4751 765.6544 798.2894 852.7747 860.5864 866.1135 927.9359 937.0411 945.7288 962.8572 980.0484 985.6536 986.3026 988.1609 989.6268 992.3952 1004.4982 1005.7603 1013.9120 1018.6120 1019.3228 1020.5158 1073.0419 1077.8678 1078.0075 1080.2543 1083.1691 1085.6469 1088.2007 1174.3262 1176.7309 1177.6567 1187.9193 1191.7587 1196.3375 1219.5133 1246.1450 1307.1872 1312.6692 1318.2636 1357.8011 1375.7612 1378.5288 1381.5760 1424.5026 1428.1673 1429.6016 1460.0513 1464.6951 1467.6252 1468.4690 1481.7450 1510.0610 1584.2516 1587.8821 1589.7015 1593.9741 1594.1648 1596.0629 3125.2410 3130.2939 3132.2778 3134.8958 3137.5769 3138.5375 3146.2243 3147.2265 3149.2375 3156.3786 3157.0062 3159.5730 3168.1962 3170.8607 3171.6545 8.9319 7.9230 5.0661 5.9526 5.2893 8.1685 6.1654 9.2920 5.0411 4.1296 9.2997 9.1644 13.2707 9.6766 4.7987 7.8647 28.8045 13.4477 8.5180 7.2601 4.9576 6.4225 7.0836 4.8512 12.4415 28.8175 29.7754 12.4433 10.0734 2.8016 2.9834 2.9928 6.8119 4.8473 8.2558 4.4907 5.7709 7.8543 5.5295 14.8873 12.0813 12.3817 6.4681 6.4574 6.4869 12.1285 7.2069 6.5891 6.6460 2.0937 2.1514 2.1028 11.9558 3.5735 1.5957 2.1701 1.5836 12.5772 1.2502 1.2430 1.2398 1.3646 1.3492 1.3678 11.8966 1.4037 2.1081 3.4805 3.9795 4.5079 1.3964 1.3307 1.3272 1.3438 3.4003 3.1661 2.9440 2.8004 4.0245 2.3442 1.9869 1.8816 1.7522 2.2572 1.0567 1.0541 1.0550 1.1239 1.1246 1.1260 12.1625 12.1875 1.3457 1.3227 1.3225 12.0425 7.4976 8.3415 9.0591 2.0976 2.1320 2.1294 11.6459 2.0409 2.0489 2.0077 12.6503 11.8107 5.8511 6.0812 6.1223 5.8221 5.8427 5.8556 1.0863 1.0854 1.0859 1.0879 1.0880 1.0879 1.0918 1.0921 1.0922 1.0959 1.0963 1.0962 1.1015 1.1015 1.1016 0.0001 0.0016 0.0024 0.0047 0.0053 0.0143 0.0117 0.0195 0.0129 0.0135 0.0349 0.0684 0.1303 0.1446 0.0870 0.1467 0.6256 0.3244 0.2297 0.2261 0.1593 0.2203 0.2556 0.2130 0.6177 1.6124 1.7780 0.8604 0.8500 0.2551 0.2819 0.2876 0.6583 0.5519 0.9885 0.6085 0.8868 1.2562 0.8946 2.6758 2.3423 2.6502 1.4215 1.4235 1.4348 3.0560 1.8671 1.8438 1.8685 0.5996 0.6211 0.6185 3.7016 1.1507 0.5359 0.7433 0.5470 4.7223 0.5357 0.5424 0.5480 0.6923 0.6980 0.7208 6.4983 0.7944 1.2067 1.9948 2.2895 2.6012 0.8103 0.7911 0.7910 0.8139 2.0787 1.9382 1.8064 1.8998 2.7548 1.6051 1.3661 1.3007 1.2168 1.5749 0.8586 0.8600 0.8621 0.9344 0.9411 0.9495 10.6573 11.1507 1.3548 1.3428 1.3541 13.0809 8.3610 9.3395 10.1879 2.5078 2.5621 2.5641 14.6272 2.5796 2.6002 2.5508 16.3644 15.8678 8.6524 9.0339 9.1158 8.7155 8.7484 8.7886 6.2512 6.2663 6.2774 6.2989 6.3106 6.3139 6.3677 6.3733 6.3818 6.4329 6.4379 6.4474 6.5141 6.5253 6.5289 0.0548 0.0275 0.0144 0.1320 0.2166 0.3023 0.0344 0.1092 0.0903 0.1657 0.1095 3.2209 0.7331 0.2865 1.8293 2.2574 0.6525 2.2677 2.1358 0.7917 4.1267 1.0299 1.0938 0.2816 3.3424 0.4167 0.7923 0.2364 7.1648 0.1306 1.3190 2.9105 22.5285 6.2403 16.7314 13.9204 70.7856 91.1751 89.9033 34.5362 0.1120 0.7615 0.1986 0.3098 0.8506 71.8160 4.1911 10.4098 22.8842 61.5005 19.3481 75.3074 2.9560 41.3624 21.3630 6.9403 32.0112 10.2308 0.2883 0.8695 0.3360 0.3640 3.0455 1.3330 352.2897 0.3267 2.8362 1.9349 3.7669 1.0006 0.2935 0.2798 0.0586 2.1005 0.5014 2.6029 4.2815 26.9350 37.5541 33.6654 29.9521 5.4981 12.3354 21.4260 0.8615 0.8203 0.3321 7.3350 11.7054 4.7664 65.3352 169.9722 3.6601 5.5943 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