Gaussian 09 GINC-KIMIK2019 CBGUSER 000173370 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 386.0173609999999 0 1 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9827.inp" -scrdir="/scratch/" chk=000173370.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000173370 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 35 35 31 16 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 5 6 6 7 7 8 9 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 5 8 9 10 14 16 13 15 31 17 34 36 37 14 18 19 19 20 14 15 25 26 16 27 17 28 29 30 20 21 32 22 23 33 24 35 24 1.7324 1.7318 1.6212 1.6172 1.6171 1.5007 1.4406 1.4464 1.413 1.4276 0.9725 1.4169 0.9727 0.9809 0.981 1.4611 1.3731 1.3689 1.3142 1.376 1.5211 1.516 1.0969 1.0964 1.5254 1.0932 1.5224 1.0959 1.0944 1.0939 1.392 1.3952 1.0814 1.4051 1.3988 1.0848 1.4005 1.086 1.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 14 3 15 17 3 3 14 14 18 19 5 5 5 14 14 15 4 4 4 11 11 13 6 6 6 13 13 16 4 4 4 15 15 17 7 7 7 16 16 29 11 11 20 11 11 12 12 12 18 18 18 23 20 20 24 1 1 21 2 2 22 3 3 3 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 16 13 31 34 36 37 18 19 19 20 14 15 25 15 25 25 11 13 26 13 26 26 13 16 27 16 27 27 15 17 28 17 28 28 16 29 30 29 30 30 20 21 21 12 32 32 18 22 22 23 33 33 24 35 35 21 24 24 22 23 23 103.6853 103.042 114.9091 103.2968 115.3104 114.978 108.8004 118.6188 107.3306 107.5456 118.9264 118.9306 126.7463 125.6878 107.5658 105.0352 111.8976 113.0581 109.2556 101.4757 110.703 110.2763 109.7146 106.162 107.4946 114.0465 107.1191 112.1278 109.4661 108.8062 108.4004 102.3065 114.1088 113.537 106.4314 108.3771 106.5724 112.9406 112.3321 109.8538 108.6692 107.6839 108.3513 112.1173 111.1171 108.7748 104.4951 132.183 123.3219 112.0698 122.7752 125.154 110.8341 130.0013 119.1647 116.7517 121.3912 121.8568 118.5045 120.0179 121.4775 116.9869 121.7662 121.2469 117.1192 121.8705 121.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 9 10 5 8 10 16 16 16 14 14 14 3 3 3 31 31 31 34 34 34 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 6 6 6 13 13 13 27 27 27 4 4 4 15 15 15 28 28 28 11 11 21 21 11 11 20 20 12 12 18 18 18 18 33 33 20 20 35 35 1 1 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 8 8 8 9 9 9 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 36 36 36 37 37 37 11 13 26 15 17 28 14 15 25 13 16 27 16 29 30 4 13 26 4 13 26 20 21 20 21 12 32 12 32 11 32 18 22 4 11 26 4 11 26 4 11 26 6 16 27 6 16 27 6 16 27 4 17 28 4 17 28 4 17 28 7 29 30 7 29 30 7 29 30 12 22 12 22 23 33 23 33 24 35 24 35 1 24 1 24 2 23 2 23 2 22 2 22 -66.7405 -174.1614 60.0019 174.8931 -77.8771 48.4038 -173.7901 78.4946 -47.9979 -140.6051 -16.9281 103.24 -7.4723 114.2758 -127.5441 -173.8318 -59.9946 63.2117 -177.02 -65.9702 57.9392 -58.9425 62.7158 -179.789 -147.0907 93.9834 -30.6988 32.8802 -86.0456 149.2722 179.981 -0.0097 0.0058 -179.985 -179.9866 0.3544 -0.0111 -179.6701 0.0111 179.6605 -0.0072 179.9879 155.0509 -84.0248 37.94 34.2317 155.156 -82.8792 -82.8172 38.1071 160.0719 -42.1433 -157.4244 79.5223 77.8578 -37.4233 -160.4766 -164.7831 79.9358 -43.1175 -87.1264 154.0741 29.1454 28.6343 -90.1651 144.9061 152.0728 33.2733 -91.6554 61.8681 -57.0412 -179.005 179.5315 60.6223 -61.3416 -54.2042 -173.1134 64.9228 0.0008 -179.995 179.9926 -0.0032 179.9966 -0.1598 0.0073 179.8509 179.9974 -0.0045 -0.0077 179.9903 179.9802 -0.0005 0.1374 -179.8433 179.9519 0.0144 -0.0461 -179.9836 0.0754 -179.9902 -179.9449 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13647 LenP2D= 41689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.36D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00116 0.00207 0.00325 0.00545 0.00715 0.00799 0.01015 0.01285 0.01567 0.02050 0.02074 0.02085 0.02108 0.02117 0.02119 0.02128 0.02131 0.02340 0.02773 0.02967 0.03818 0.03976 0.04189 0.04260 0.04960 0.05242 0.05418 0.05513 0.05901 0.06082 0.06417 0.06904 0.07302 0.08071 0.08568 0.09767 0.10959 0.11746 0.12922 0.13707 0.14104 0.14140 0.15425 0.15889 0.15951 0.15997 0.16006 0.16099 0.16804 0.17759 0.18086 0.18584 0.20159 0.20973 0.21800 0.22352 0.22996 0.23996 0.24020 0.24881 0.24991 0.25000 0.25024 0.25146 0.26837 0.28119 0.29244 0.29582 0.30762 0.32248 0.32293 0.34039 0.34107 0.34151 0.34347 0.34445 0.34670 0.35287 0.35419 0.35829 0.36138 0.37273 0.37564 0.39525 0.41161 0.41815 0.42882 0.44297 0.45027 0.45472 0.45915 0.46148 0.46580 0.46941 0.48186 0.49576 0.50165 0.51087 0.51245 0.51928 0.52935 0.57284 0.60860 0.69547 RFO step: Lambda=-1.62453958D-08. 1 2 3 0.00171564 0.00000115 0.00000000 0.00000073 0.00000010 0.00000010 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 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 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 3.42696 3.42737 3.23135 3.21471 3.21340 3.01533 2.77157 2.84811 2.78790 2.74281 1.89663 2.75988 1.87495 1.87160 1.87333 2.74017 2.65789 2.66245 2.52937 2.67415 2.92387 2.96202 2.08926 2.09381 2.93433 2.09648 2.89103 2.08628 2.10314 2.08495 2.71224 2.65900 2.05406 2.66702 2.65954 2.06465 2.65627 2.06447 2.69192 1.76219 1.78961 2.01117 1.77760 2.04927 2.03219 1.87867 2.11153 1.89879 1.88681 2.04103 2.02377 2.20648 2.21648 1.86018 1.82739 1.86161 2.02971 1.90374 1.80065 1.92773 1.93563 1.89140 1.79398 1.94727 2.02310 1.90475 1.90183 1.97252 1.87076 1.94446 1.79194 1.92254 1.95628 1.86863 1.85528 1.88466 2.01729 1.89358 1.93877 1.94123 1.94074 1.84178 1.91832 1.91762 1.90245 1.83287 2.31374 2.13644 1.97644 2.12161 2.18437 1.92788 2.25983 2.09548 2.03431 2.15221 2.09657 2.05693 2.11142 2.11483 2.05327 2.10450 2.12538 2.06360 2.10187 2.11771 -1.15971 -2.99078 1.06685 -3.07598 -1.23535 1.00579 -1.54298 2.92109 0.66912 -2.76617 -0.61590 1.41954 0.27281 2.43843 -1.76307 -2.93962 -0.94292 1.26136 1.38433 -2.93734 -0.79132 -0.91261 1.23156 -2.99131 -2.50139 1.77685 -0.37760 0.65147 -1.35348 2.77527 -3.13387 -0.00999 -0.00167 3.12221 3.13700 -0.04464 0.00487 3.10641 -0.00577 -3.10563 0.00455 -3.13627 2.86535 -1.35824 0.79773 0.71828 2.77787 -1.34934 -1.35127 0.70832 2.86429 -0.56279 -2.57207 1.62474 1.46814 -0.54114 -2.62751 -2.75100 1.52291 -0.56347 -1.90139 2.31893 0.12859 0.18038 -1.88248 2.21036 2.24310 0.18025 -2.01010 1.03305 -1.12395 3.06581 3.10331 0.94631 -1.14712 -1.01290 3.11328 1.01985 -0.00173 3.13917 -3.12787 0.01303 -3.13771 -0.01076 -0.01637 3.11057 3.13933 -0.00158 -0.00142 3.14085 -3.14031 0.00892 0.01543 -3.11852 3.13942 -0.00581 -0.00285 3.13510 0.00617 -3.13170 3.13990 0.00203 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00008 0.00000 0.00004 0.00009 0.00011 -0.00010 0.00006 -0.00014 0.00007 -0.00010 -0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00008 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00009 0.00016 0.00010 0.00011 0.00007 -0.00030 0.00008 -0.00002 -0.00006 0.00004 0.00003 -0.00017 0.00004 -0.00003 -0.00001 -0.00002 0.00009 0.00015 -0.00004 -0.00011 0.00002 -0.00011 0.00007 -0.00005 -0.00008 0.00004 -0.00001 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0.00000 0.00001 -0.00006 -0.00005 -0.00002 0.00006 0.00006 0.00014 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00010 -0.00010 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00005 -0.00005 0.00004 0.00000 -0.00006 0.00010 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00006 -0.00002 0.00004 0.00002 0.00004 0.00005 -0.00006 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00016 0.00018 0.00016 0.00000 -0.00005 -0.00005 -0.00021 -0.00022 -0.00021 0.00018 0.00019 0.00021 0.00024 0.00025 0.00027 -0.00026 -0.00030 -0.00035 -0.00011 -0.00009 -0.00009 0.00020 0.00028 0.00018 0.00022 0.00030 0.00020 0.00009 0.00009 0.00007 0.00007 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 0.00005 -0.00001 0.00024 0.00018 0.00027 0.00019 0.00013 0.00022 0.00021 0.00015 0.00024 -0.00018 -0.00011 -0.00009 -0.00015 -0.00008 -0.00006 -0.00019 -0.00012 -0.00010 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00004 0.00004 0.00003 0.00001 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00008 -0.00002 -0.00008 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00008 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00003 -0.00009 -0.00005 0.00006 0.00011 0.00015 -0.00011 0.00006 -0.00016 0.00007 -0.00007 -0.00001 0.00000 0.00002 -0.00010 0.00003 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 0.00000 -0.00002 0.00005 0.00002 0.00006 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00018 0.00005 0.00005 0.00010 -0.00031 0.00002 0.00008 -0.00005 0.00003 0.00005 -0.00021 0.00002 -0.00003 0.00001 0.00001 0.00011 0.00020 -0.00007 -0.00013 -0.00001 -0.00010 0.00004 -0.00011 -0.00010 0.00007 0.00002 0.00007 -0.00001 0.00007 0.00011 -0.00021 0.00006 -0.00005 0.00003 0.00005 0.00002 -0.00008 0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00033 -0.00042 -0.00020 0.00185 0.00204 0.00176 -0.00096 -0.00099 -0.00096 0.00019 0.00023 0.00020 -0.00091 -0.00095 -0.00096 0.00140 0.00143 0.00139 0.00010 -0.00011 -0.00006 -0.00026 -0.00025 -0.00026 0.00161 0.00168 0.00152 0.00162 0.00169 0.00153 0.00008 0.00015 0.00007 0.00014 -0.00005 -0.00006 -0.00004 -0.00005 -0.00001 0.00000 0.00005 -0.00002 0.00076 0.00077 0.00090 0.00054 0.00055 0.00069 0.00074 0.00075 0.00088 -0.00126 -0.00122 -0.00108 -0.00111 -0.00106 -0.00093 -0.00124 -0.00119 -0.00106 0.00126 0.00122 0.00131 0.00118 0.00114 0.00123 0.00111 0.00107 0.00116 -0.00008 -0.00010 -0.00008 -0.00005 -0.00007 -0.00005 -0.00011 -0.00013 -0.00011 -0.00008 -0.00001 -0.00014 -0.00007 0.00000 0.00009 0.00008 0.00017 0.00010 0.00006 0.00002 -0.00002 0.00001 -0.00003 -0.00008 -0.00013 -0.00003 0.00003 0.00001 0.00007 -0.00001 -0.00006 0.00003 -0.00002 3.42697 3.42741 3.23126 3.21466 3.21346 3.01544 2.77172 2.84800 2.78797 2.74264 1.89670 2.75981 1.87494 1.87161 1.87335 2.74007 2.65792 2.66243 2.52936 2.67416 2.92381 2.96197 2.08927 2.09379 2.93438 2.09649 2.89109 2.08628 2.10316 2.08495 2.71223 2.65901 2.05408 2.66702 2.65955 2.06465 2.65627 2.06447 2.69190 1.76216 1.78979 2.01121 1.77765 2.04938 2.03189 1.87869 2.11160 1.89874 1.88684 2.04108 2.02355 2.20651 2.21645 1.86019 1.82740 1.86172 2.02991 1.90367 1.80052 1.92772 1.93552 1.89144 1.79387 1.94717 2.02317 1.90477 1.90190 1.97250 1.87083 1.94456 1.79173 1.92260 1.95623 1.86865 1.85533 1.88468 2.01721 1.89360 1.93873 1.94120 1.94077 1.84179 1.91833 1.91763 1.90243 1.83286 2.31375 2.13644 1.97643 2.12165 2.18433 1.92788 2.25982 2.09549 2.03431 2.15224 2.09654 2.05692 2.11143 2.11484 2.05326 2.10452 2.12538 2.06359 2.10187 2.11772 -1.16004 -2.99120 1.06665 -3.07413 -1.23331 1.00755 -1.54395 2.92010 0.66816 -2.76598 -0.61567 1.41975 0.27190 2.43747 -1.76403 -2.93822 -0.94149 1.26274 1.38443 -2.93745 -0.79138 -0.91286 1.23131 -2.99157 -2.49979 1.77853 -0.37608 0.65309 -1.35178 2.77680 -3.13379 -0.00984 -0.00160 3.12235 3.13694 -0.04470 0.00483 3.10636 -0.00578 -3.10563 0.00460 -3.13630 2.86611 -1.35747 0.79863 0.71882 2.77843 -1.34866 -1.35053 0.70907 2.86517 -0.56405 -2.57328 1.62366 1.46703 -0.54220 -2.62844 -2.75224 1.52171 -0.56452 -1.90013 2.32015 0.12990 0.18155 -1.88134 2.21159 2.24422 0.18132 -2.00894 1.03298 -1.12405 3.06573 3.10326 0.94623 -1.14717 -1.01302 3.11315 1.01974 -0.00181 3.13916 -3.12801 0.01296 -3.13771 -0.01066 -0.01630 3.11075 3.13943 -0.00152 -0.00141 3.14083 -3.14030 0.00889 0.01534 -3.11865 3.13940 -0.00578 -0.00284 3.13517 0.00616 -3.13176 3.13994 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.008157 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.665148e-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 1 2 3 3 3 3 4 4 5 6 6 7 7 8 9 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 5 8 9 10 14 16 13 15 31 17 34 36 37 14 18 19 19 20 14 15 25 26 16 27 17 28 29 30 20 21 32 22 23 33 24 35 24 1.8135 1.8137 1.71 1.7011 1.7005 1.5956 1.4667 1.5072 1.4753 1.4514 1.0037 1.4605 0.9922 0.9904 0.9913 1.45 1.4065 1.4089 1.3385 1.4151 1.5472 1.5674 1.1056 1.108 1.5528 1.1094 1.5299 1.104 1.1129 1.1033 1.4353 1.4071 1.087 1.4113 1.4074 1.0926 1.4056 1.0925 1.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 9 14 3 15 17 3 3 14 14 18 19 5 5 5 14 14 15 4 4 4 11 11 13 6 6 6 13 13 16 4 4 4 15 15 17 7 7 7 16 16 29 11 11 20 11 11 12 12 12 18 18 18 23 20 20 24 1 1 21 2 2 22 3 3 3 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 16 13 31 34 36 37 18 19 19 20 14 15 25 15 25 25 11 13 26 13 26 26 13 16 27 16 27 27 15 17 28 17 28 28 16 29 30 29 30 30 20 21 21 12 32 32 18 22 22 23 33 33 24 35 35 21 24 24 22 23 23 100.9662 102.5371 115.2315 101.8488 117.4146 116.4362 107.6401 120.9815 108.7925 108.1064 116.9423 115.9532 126.4223 126.9948 106.5805 104.7019 106.6622 116.2937 109.0761 103.1694 110.451 110.9032 108.3695 102.7874 111.5702 115.9149 109.1343 108.9668 113.0169 107.1867 111.4091 102.6704 110.1535 112.0866 107.0645 106.2995 107.9833 115.582 108.494 111.0834 111.224 111.1961 105.5264 109.9117 109.8714 109.0026 105.0159 132.5674 122.4091 113.2414 121.5594 125.1552 110.4592 129.4786 120.0622 116.5576 123.3125 120.1246 117.8535 120.9757 121.1708 117.6439 120.5792 121.7754 118.2354 120.4282 121.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 5 9 10 5 8 10 16 16 16 14 14 14 3 3 3 31 31 31 34 34 34 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 6 6 6 13 13 13 27 27 27 4 4 4 15 15 15 28 28 28 11 11 21 21 11 11 20 20 12 12 18 18 18 18 33 33 20 20 35 35 1 1 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 8 8 8 9 9 9 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 13 13 36 36 36 37 37 37 11 13 26 15 17 28 14 15 25 13 16 27 16 29 30 4 13 26 4 13 26 20 21 20 21 12 32 12 32 11 32 18 22 4 11 26 4 11 26 4 11 26 6 16 27 6 16 27 6 16 27 4 17 28 4 17 28 4 17 28 7 29 30 7 29 30 7 29 30 12 22 12 22 23 33 23 33 24 35 24 35 1 24 1 24 2 23 2 23 2 22 2 -66.4464 -171.359 61.1261 -176.2409 -70.7803 57.6277 -88.4065 167.366 38.338 -158.4898 -35.2886 81.3338 15.6307 139.7115 -101.0165 -168.4277 -54.0254 72.2704 79.3165 -168.2972 -45.3392 -52.2886 70.5631 -171.3894 -143.3192 101.8058 -21.6346 37.3265 -77.5485 159.0111 -179.5577 -0.5724 -0.0958 178.8895 179.7367 -2.5577 0.2788 177.9844 -0.3307 -177.9394 0.2604 -179.6953 164.1724 -77.8213 45.7065 41.1542 159.1604 -77.3117 -77.4223 40.584 164.1118 -32.2454 -147.3685 93.091 84.1183 -31.0049 -150.5453 -157.6207 87.2561 -32.2843 -108.9419 132.865 7.3674 10.3348 -107.8582 126.6442 128.5204 10.3274 -115.1702 59.1895 -64.3976 175.6579 177.8065 54.2193 -65.7251 -58.0352 178.3777 58.4332 -0.0991 179.8614 -179.2139 0.7466 -179.7773 -0.6163 -0.9382 178.2228 179.8705 -0.0905 -0.0816 179.9575 -179.9267 0.511 0.884 -178.6783 179.8757 -0.3328 -0.1635 179.628 0.3535 -179.4334 179.9032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.0173609999999 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223172 0.000000 6.644791 8.464701 0.000000 7.024064 8.077058 4.920164 0.000000 5.588832 7.336041 1.621151 3.594515 0.000000 7.366048 9.363174 3.324795 3.049292 2.717557 0.000000 9.713297 10.337909 6.608189 2.804065 5.726752 4.754687 0.000000 7.209455 8.478386 1.617164 5.416894 2.546343 4.520416 6.702770 0.000000 6.004555 8.095993 1.617133 6.113964 2.535048 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5.871878 5.429863 6.741389 7.393528 5.148703 5.142979 0.000000 9.299031 10.012232 7.120186 2.391332 5.871336 4.979826 0.992180 7.340113 8.503966 7.267594 4.383638 5.403348 4.449601 3.839955 4.048773 2.583123 2.004507 5.666432 4.243765 6.165758 6.654992 7.512504 7.893756 8.265664 4.499912 4.464720 4.449873 2.909619 2.455387 2.874464 5.876090 3.535894 6.673377 0.000000 5.000347 2.905816 8.063126 6.651250 6.688305 8.838508 8.931943 8.001059 7.971415 9.452510 4.438352 2.877507 6.708214 5.853874 8.134117 8.048766 8.749288 3.463718 4.108610 2.184585 3.989079 1.092471 3.461675 2.181500 6.554954 6.126971 8.815414 8.649199 8.375867 9.802046 9.248404 5.031093 5.081087 8.090615 0.000000 8.502091 9.725994 2.324133 6.476532 3.561203 5.216478 8.082668 0.990409 2.971034 3.125290 6.063004 7.242371 4.190556 5.626761 4.754326 6.165734 6.695335 6.557112 6.535031 7.250476 6.807193 8.119686 7.714102 8.317686 3.880033 6.041594 4.333559 6.924705 6.171838 6.866326 4.610563 6.614679 6.577624 8.183941 8.812038 0.000000 5.929949 8.196649 2.312948 6.632050 3.126558 4.757479 8.970410 3.553983 0.991322 2.988358 5.896869 7.572543 4.558343 5.372343 5.193778 6.547601 7.762435 5.794972 7.005984 6.898660 5.212775 7.446828 5.914798 6.994175 5.089732 5.046090 5.505145 6.848158 7.706912 8.051156 4.122539 7.541101 4.550741 8.893059 8.392996 3.854905 0.000000 0.2456662 0.1097683 0.0870908 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= 275 275 276 277 277 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13463 LenP2D= 40818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2360.21717328331 -2360.09565098221 0.121522301097 -2360.58901044114 -0.493359458931 -2360.60723421147 -0.018223770328 -2360.83067785894 -0.223443647465 -2360.83700836032 -0.006330501385 -2360.84004415545 -0.003035795126 -2360.84044273895 -0.000398583506 -2360.84047136216 -0.000028623203 -2360.84047352535 -0.000002163193 -2360.84073090713 -0.000257381784 -2360.84073135747 -0.000000450333 -2360.84073114320 0.000000214266 -2360.84073147304 -0.000000329845 -2360.84073148260 -0.000000009555 -2360.84073148323 -0.000000000629 -2360.84073148342 -0.000000000187 -2360.84073148342 -0.000000000008 -2360.84073148 18 2.354828948048e+03 -1.095880454910e+04 3.550376703673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 983040000 MDV= 92535487 LenX= 92535487 LenY= 92450946 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46238854e+00 -1.32227707e+00 -8.95078228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 15 8 8 8 8 8 8 8 7 7 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 -0.015779090 -0.029399177 0.018943249 -0.037956537 -0.010517061 -0.001914276 -0.010239194 -0.013255187 0.007065002 -0.016950958 0.016551450 0.001303969 -0.047243905 0.006084695 0.015422537 -0.018617915 -0.014711971 0.015421535 0.018842604 0.027635647 0.001734071 -0.007998510 0.019595637 -0.057016505 -0.037649908 -0.034433876 0.012108541 0.087072375 -0.009734590 0.022302276 0.037401652 -0.008314177 0.018418632 -0.013409752 0.027754190 -0.025156507 0.010754642 0.009191051 -0.002616189 -0.028969511 -0.001954925 0.007960773 0.020948849 0.010872768 0.002349855 0.020058695 -0.002692676 -0.015451092 0.000448384 -0.007645332 0.000255620 0.002963498 -0.021260118 0.018924425 0.017992624 0.015289357 -0.011158931 -0.036478253 -0.001040790 -0.009050443 0.004523630 0.000763090 0.001289032 0.001228062 0.003550011 -0.002626164 0.022899773 0.008751917 -0.000311543 0.015607898 0.020722718 -0.012077011 0.000196593 0.004746347 -0.005817905 -0.000654609 -0.010072480 0.002988635 0.004287377 0.000862889 -0.010800263 0.005940793 0.001292027 0.002899132 -0.005381599 -0.011421009 -0.010013906 0.006580855 0.000774115 0.000097037 0.012656427 -0.002522784 0.008564284 0.002531531 0.002622106 0.000411103 0.000733135 -0.005785547 0.003017966 -0.014827764 0.007124359 0.006003735 -0.003883866 0.001740599 -0.002370734 0.001871998 0.001649971 -0.004692928 0.000499975 -0.002813246 0.003592986 0.087072375 0.017617618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2360.91029183899 -2360.91035665049 -0.000064811497 -2360.91035564770 0.000001002790 -2360.91036921293 -0.000013565228 -2360.91036811692 0.000001096005 -2360.91036949363 -0.000001376711 -2360.91036971528 -0.000000221642 -2360.91036976954 -0.000000054266 -2360.91036977052 -0.000000000977 -2360.91036977101 -0.000000000493 -2360.91036977091 0.000000000107 -2360.91036977101 -0.000000000107 -2360.91036977 12 2.352475947064e+03 -1.080163869275e+04 3.473050054873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 983040000 MDV= 92535487 LenX= 92535487 LenY= 92450946 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97480 1.00988 1.09212 0.92266 1.80168 1.79144 1.79426 0.22719 0.22843 0.22821 0.91216 0.77694 0.81293 0.91678 0.75533 0.80553 0.74384 1.22401 0.97477 1.01000 1.09194 0.92279 1.78203 1.80210 1.80322 0.22896 0.22747 0.22740 0.65956 0.91412 0.92827 0.56702 0.94309 0.96390 0.74225 1.22734 0.95346 1.02805 1.05626 0.18395 1.83054 1.82864 1.82921 0.16497 0.16581 0.16575 0.56977 0.54154 0.54723 0.20392 0.30055 0.27107 1.13242 0.85928 0.94426 0.94287 0.96979 1.07886 1.35103 0.21183 0.34809 0.46664 1.13242 0.85934 0.93833 0.96213 1.16265 0.95510 1.28903 0.45409 0.25463 0.51375 1.13233 0.85946 0.94229 0.91949 1.31482 1.04813 1.08295 0.51055 0.26352 0.37526 1.13236 0.85948 0.94860 0.90446 1.07518 1.04850 1.31205 0.29912 0.34068 0.50836 1.13235 0.85951 0.93866 0.95034 1.27433 1.17373 0.99734 0.52065 0.47766 0.33385 1.13237 0.85948 0.94209 0.94826 1.19219 1.12108 1.12635 0.49154 0.41921 0.40761 1.13271 0.85908 0.96317 1.00641 0.99986 1.18841 1.13033 0.36760 0.50584 0.46224 1.15916 0.83098 0.82588 0.71065 0.97159 1.06612 1.06353 0.07620 0.25490 0.23505 1.15985 0.83021 0.89213 0.78178 0.93329 0.96912 0.99292 -0.03180 0.25160 0.28423 1.17449 0.81393 0.74966 0.56865 0.88700 0.68569 0.96418 0.04618 0.02885 0.16935 1.17443 0.81400 0.75063 0.58149 0.79958 0.79467 0.94365 -0.01636 0.05762 0.14672 1.17442 0.81408 0.73822 0.58876 0.90194 0.84592 0.80892 0.17392 0.08831 0.05638 1.17447 0.81390 0.74898 0.56491 0.69916 0.87440 0.96905 -0.00755 0.03972 0.19707 1.17439 0.81420 0.74376 0.61398 0.95036 0.73538 0.90880 0.19309 0.06335 0.14902 1.17429 0.81397 0.76217 0.29624 0.81705 0.89246 0.90005 -0.08606 0.02451 0.04569 1.17442 0.81415 0.78286 0.43743 0.93129 0.83394 0.80113 0.11750 0.16367 0.15938 1.17433 0.81394 0.76197 0.39910 0.92927 0.83545 0.83999 -0.05056 0.14981 0.16407 1.17429 0.81409 0.74629 0.51657 0.90658 0.86632 0.87101 0.07298 0.15231 0.19353 1.17435 0.81406 0.75195 0.54116 0.92586 0.84524 0.85435 0.11782 0.11354 0.14972 1.17444 0.81395 0.73952 0.68237 0.91707 0.80416 0.82283 -0.03806 0.07978 0.07193 1.17443 0.81398 0.73932 0.67256 0.76512 0.88989 0.89459 -0.06206 0.10544 0.08797 0.51152 0.20164 0.51138 0.22982 0.51394 0.24831 0.50868 0.20350 0.51256 0.30033 0.51297 0.25888 0.46216 0.14882 0.51047 0.21460 0.50898 0.22158 0.48254 0.15886 0.50687 0.21134 0.46244 0.12227 0.46339 0.12294 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 Cl Cl P O O O O O O O N N 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 -0.018182 -0.014506 1.389699 -0.305061 -0.521470 -0.448795 -0.428782 -0.658415 -0.640172 -0.615645 -0.194059 -0.063345 -0.087982 -0.046432 -0.190862 -0.074119 -0.346330 0.359625 -0.215759 -0.017369 -0.313976 -0.288053 -0.067984 -0.081235 0.286846 0.258796 0.237748 0.287817 0.187119 0.228146 0.389017 0.274933 0.269439 0.358597 0.281789 0.415295 0.413667 0.00000 1.81614515e+00 -1.68023458e+00 -8.20290736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6162 -4.2707 -2.0850 6.6254 -182.6241 -159.2838 -160.3062 -12.6597 -13.3996 3.1724 -15.2194 8.1209 7.0985 -12.6597 -13.3996 3.1724 175.1956 -25.7642 -38.4209 32.1895 24.2503 -78.7311 73.5924 2.6963 -15.6653 8.0553 -10523.2222 -3828.0207 -1158.9833 -401.7743 244.2828 -532.2895 4.0038 177.7639 125.4277 -2671.9833 -1855.6910 -773.0836 68.8542 -72.4733 -149.5216 0 -2360.9103698 4.309E-9 1.459E-5 -11.3152512,6.0376857,5.2775655,-9.4121422,-9.9622811,2.3585907 C01 [X(C12H13Cl2N2O7P1)] 1.8161451 -1.6802346 -0.8202907 @ 0.000000006 -0.000003245 0.000002372 -0.000005815 -0.000001807 -0.000000823 -0.000040216 0.000045163 -0.000031507 0.000039695 0.000013129 -0.000001904 -0.000002652 -0.000021401 -0.000023388 -0.000013187 0.000041110 -0.000024937 -0.000003372 -0.000010238 0.000007647 0.000000498 0.000001101 0.000016126 -0.000009517 -0.000018675 -0.000006317 0.000035228 -0.000014213 0.000025284 0.000014506 0.000014156 0.000007394 0.000002176 -0.000000013 0.000006071 0.000011652 0.000010391 0.000021108 -0.000026834 -0.000033092 -0.000016786 0.000009878 -0.000050427 0.000027544 -0.000044265 0.000026097 -0.000000187 0.000003945 0.000005955 0.000000737 -0.000007232 -0.000004887 -0.000002095 0.000000943 -0.000001710 -0.000002160 0.000004519 -0.000007135 -0.000000603 0.000001469 -0.000000404 0.000005925 -0.000004253 0.000000084 -0.000003149 -0.000006274 0.000005570 -0.000009441 0.000013506 -0.000003624 0.000005756 0.000000916 0.000008155 0.000001040 0.000004025 0.000005609 0.000003645 0.000002584 0.000004221 -0.000003038 0.000002992 -0.000000355 0.000002452 -0.000002601 0.000000007 0.000000143 -0.000002071 0.000002180 -0.000001622 0.000005514 -0.000014014 -0.000006992 0.000000513 0.000000679 0.000000781 0.000000065 0.000000314 -0.000001162 0.000003512 0.000002720 -0.000005519 0.000000711 -0.000000761 0.000000230 0.000000616 -0.000001276 -0.000000812 0.000008820 0.000000636 0.000008188 386.0173609999999 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000173370 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H13Cl2N2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.0173609999999 0 1 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16120.inp" -scrdir="/scratch/" chk=000173370-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 000173370 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 35 35 31 16 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000066 0.071421 0.028237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2615.2023856544 290 664 290 102 102 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 37 37 37 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 0 386.0173609999999 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.265639 0.000000 6.875179 8.663700 0.000000 7.131356 8.194458 5.076841 0.000000 5.808575 7.459533 1.709956 3.633094 0.000000 7.603850 9.653647 3.355001 3.342319 2.884563 0.000000 9.932091 10.812782 7.092620 2.843727 6.029609 4.777827 0.000000 7.748933 8.977157 1.701150 5.541430 2.631458 4.509360 7.304791 0.000000 6.134098 8.061434 1.700459 6.287311 2.660428 4.688267 8.584834 2.640720 0.000000 7.938964 10.015346 1.595644 5.455012 2.792168 2.801428 7.049054 2.817725 2.802425 0.000000 5.336037 5.970915 4.778856 2.365184 3.114721 4.551624 5.024130 5.080490 5.471574 5.774242 0.000000 6.014821 5.326434 6.515499 4.158904 5.023289 6.765196 6.194463 6.348008 7.015921 7.722026 2.294528 0.000000 6.605283 7.947748 2.774456 2.355752 1.475295 2.518447 4.592587 3.240604 4.069828 3.440902 2.541180 4.511833 0.000000 5.877700 7.112683 4.054537 1.466652 2.424759 3.135162 4.270850 4.647288 5.033496 4.727144 1.450035 3.687345 1.547244 0.000000 7.756847 9.349779 3.317398 2.460923 2.584961 1.451430 3.882460 3.962664 4.850575 3.220828 3.767325 5.790293 1.567434 2.440469 0.000000 8.109153 9.483786 4.792624 1.507153 3.739119 2.418614 2.468029 5.334115 6.237153 4.748531 3.646982 5.525667 2.436326 2.400475 1.552782 0.000000 9.447659 10.516524 5.774278 2.430280 4.894188 3.662187 1.460464 5.955777 7.338744 5.684050 4.556621 5.999913 3.475084 3.593012 2.608289 1.529868 0.000000 4.060888 4.600693 5.205570 3.645929 3.593296 5.420807 6.357618 5.606071 5.465227 6.359946 1.406495 2.341434 3.554078 2.550024 4.881908 4.908368 5.932104 0.000000 6.304104 6.257045 5.683292 2.886258 4.154929 5.573713 4.968318 5.601126 6.450653 6.730445 1.408906 1.338486 3.372321 2.558572 4.527813 4.206002 4.680042 2.257034 0.000000 4.619472 4.079500 6.258604 4.511923 4.737130 6.694246 6.947658 6.344792 6.465110 7.527907 2.254822 1.415097 4.592628 3.672019 5.971275 5.880615 6.661151 1.435257 2.180698 0.000000 2.763635 4.139008 5.188108 4.474742 3.710333 5.536616 7.289370 5.900900 5.097591 6.297711 2.575969 3.677323 4.111514 3.221922 5.351499 5.563407 6.797522 1.407085 3.648985 2.490908 0.000000 4.135485 2.770826 7.171176 5.865778 5.752225 7.869896 8.322110 7.271055 7.079440 8.519492 3.597139 2.556148 5.841837 4.953847 7.259395 7.232926 8.063969 2.466013 3.566104 1.411325 2.896624 0.000000 1.813468 2.817028 6.246951 5.810663 4.921805 6.899500 8.586693 6.872270 5.849083 7.446959 3.767281 4.203828 5.448944 4.601381 6.741091 6.956903 8.155632 2.394021 4.572891 2.806026 1.407368 2.467320 0.000000 2.818911 1.813688 7.149184 6.392767 5.809934 7.938405 9.038735 7.492832 6.790301 8.466546 4.161405 3.776245 6.180043 5.306896 7.570326 7.677168 8.706919 2.787032 4.543696 2.412751 2.474129 1.405635 1.424503 0.000000 7.158768 8.102792 3.112754 2.751873 2.113046 3.435237 4.644858 2.959310 4.421423 3.945774 2.704221 4.193869 1.105590 2.193557 2.217154 2.917790 3.511348 3.794748 3.081839 4.535441 4.600484 5.815310 5.841446 6.354605 0.000000 5.272940 6.949818 4.137361 2.138596 2.541212 2.955932 4.872064 5.083248 4.910402 4.682081 2.093684 4.361121 2.176239 1.107998 2.802252 2.847965 4.259897 2.680973 3.412119 4.020814 2.861950 5.130225 4.257218 5.202106 3.085445 0.000000 8.666650 10.157942 3.384376 3.285768 3.123972 2.124377 4.100829 3.689614 5.058521 3.109802 4.558690 6.377150 2.210403 3.374445 1.109408 2.222024 2.662608 5.717464 5.114342 6.694963 6.262429 7.998843 7.623947 8.387075 2.414041 3.866932 0.000000 8.254514 9.875672 5.323639 2.125511 4.312106 2.361543 2.731348 6.112973 6.688769 5.059119 4.289065 6.270177 3.223997 2.978670 2.171992 1.104014 2.185062 5.414428 4.997483 6.490054 5.880831 7.783704 7.265708 8.099962 3.902131 3.046174 2.907147 0.000000 9.502959 10.321613 5.589337 2.705008 4.767187 4.140102 2.132354 5.460671 7.155881 5.702400 4.389045 5.557101 3.331566 3.656489 2.827729 2.176891 1.112931 5.790949 4.274524 6.359559 6.788636 7.768887 8.100752 8.525407 3.017160 4.531063 2.654344 3.103040 0.000000 10.254897 11.495732 6.026443 3.403185 5.412747 3.735809 2.052536 6.234556 7.663125 5.657802 5.542027 7.064896 4.103584 4.455534 2.911349 2.169164 1.103310 6.896313 5.738190 7.693597 7.671332 9.092237 9.054904 9.682385 4.181799 5.009481 2.677864 2.513577 1.804314 0.000000 7.783533 9.936040 2.762458 4.195454 2.823178 1.003653 5.631403 4.026662 4.081469 1.881064 5.113535 7.287644 2.859463 3.784619 2.013086 3.294335 4.403301 5.880918 6.147235 7.156389 5.892533 8.272892 7.197621 8.271698 3.684057 3.608235 2.311079 3.338716 4.740813 4.367660 0.000000 7.351718 7.318170 5.942202 2.699960 4.528137 5.572093 4.214600 5.718686 6.935058 6.845731 2.183929 2.156028 3.460598 2.860144 4.357537 3.859771 3.992063 3.291035 1.086963 3.239315 4.651179 4.594533 5.643645 5.623652 2.989970 3.864455 4.789719 4.743622 3.466734 5.053553 6.185135 0.000000 2.874320 4.988700 4.692575 4.387497 3.299061 4.838668 7.204658 5.688892 4.594413 5.624904 2.961127 4.545920 3.862623 3.095553 4.914379 5.251296 6.623954 2.205040 4.253680 3.495956 1.092565 3.988723 2.172052 3.459662 4.572855 2.422259 5.871879 5.429864 6.741390 7.393528 5.148703 5.142978 0.000000 9.299031 10.012232 7.120186 2.391332 5.871336 4.979825 0.992179 7.340112 8.503966 7.267594 4.383638 5.403347 4.449601 3.839955 4.048773 2.583123 2.004507 5.666431 4.243765 6.165757 6.654992 7.512504 7.893755 8.265663 4.499912 4.464720 4.449873 2.909619 2.455388 2.874464 5.876089 3.535895 6.673377 0.000000 5.000348 2.905815 8.063126 6.651250 6.688305 8.838508 8.931944 8.001059 7.971415 9.452510 4.438352 2.877507 6.708214 5.853874 8.134116 8.048766 8.749288 3.463719 4.108610 2.184585 3.989078 1.092470 3.461675 2.181500 6.554954 6.126971 8.815414 8.649199 8.375867 9.802045 9.248404 5.031092 5.081087 8.090615 0.000000 8.502091 9.725994 2.324133 6.476532 3.561203 5.216478 8.082668 0.990409 2.971033 3.125290 6.063004 7.242371 4.190557 5.626761 4.754326 6.165734 6.695335 6.557111 6.535031 7.250476 6.807193 8.119686 7.714102 8.317686 3.880032 6.041594 4.333559 6.924705 6.171838 6.866326 4.610562 6.614679 6.577624 8.183942 8.812038 0.000000 5.929949 8.196648 2.312948 6.632050 3.126558 4.757479 8.970410 3.553983 0.991321 2.988358 5.896868 7.572542 4.558343 5.372343 5.193777 6.547601 7.762434 5.794971 7.005983 6.898660 5.212775 7.446827 5.914797 6.994175 5.089731 5.046090 5.505145 6.848157 7.706912 8.051155 4.122538 7.541100 4.550740 8.893059 8.392995 3.854904 0.000000 C12H13Cl2N2O7P 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 0 386.0173609999999 AuxInfo=1/0/N:22,21,17,19,24,23,20,18,16,15,13,14,2,1,12,11,7,6,8,9,10,4,5,3/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.2,21.1,24.4/rA:37ClClP4OOOOOOO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;;s5;s4s11s13;s6s13;s4s15;s7s16;s11;s11s12;s12s18;s18;s20;s1s21;s2s22s23;s13;s14;s15;s16;s17;s17;s6;s19;s21;s7;s22;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456662 0.1097683 0.0870908 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= 16653 NPrTT= 83161 LenC2= 13463 LenP2D= 40818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2360.31646622056 -2360.10902884719 0.207437373368 -2360.56247839346 -0.453449546269 -2358.79037341632 1.772104977133 -2360.77484859528 -1.984475178951 -2360.88374876465 -0.108900169375 -2360.90684945629 -0.023100691640 -2360.90962091423 -0.002771457940 -2360.91015859560 -0.000537681369 -2360.91018077990 -0.000022184302 -2360.91018574225 -0.000004962345 -2360.91035350977 -0.000167767522 -2360.91035307209 0.000000437679 -2360.91035372260 -0.000000650511 -2360.91035408010 -0.000000357501 -2360.91035415578 -0.000000075682 -2360.91035415941 -0.000000003627 -2360.91035415962 -0.000000000206 -2360.91035415962 -0.000000000005 -2360.91035415959 0.000000000037 -2360.91035416 20 2.352476164654e+03 -1.080163917407e+04 3.473050269600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825926. IVT= 274876 IEndB= 274876 NGot= 939524096 MDV= 49019111 LenX= 49019111 LenY= 48934570 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902562294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 4.69D+02 1.28D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.46D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 7.79D-01 1.27D-01. 111 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.45D-03 5.66D-03. 101 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 4.26D-07 5.31D-05. 21 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.03D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 9.46D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 569 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.631 -29.407 196.199 -1.502 -30.926 157.827 474.019 -58.138 338.231 -13.570 -95.194 311.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4399.300S 2017-09-23T21:25:59.000+02:00 -100.71452 -100.70962 -76.58259 -18.84889 -18.84816 -18.84815 -18.81044 -18.80370 -18.78060 -18.77161 -14.08392 -14.01059 -10.03537 -10.01197 -9.99741 -9.98650 -9.98233 -9.98196 -9.98101 -9.97090 -9.96793 -9.95196 -9.94240 -9.93331 -9.19347 -9.18856 -7.01961 -7.01474 -7.00537 -7.00486 -7.00042 -6.99994 -6.55053 -4.76698 -4.76686 -4.76637 -1.04725 -1.00543 -0.99261 -0.98768 -0.96000 -0.95129 -0.93952 -0.93467 -0.84438 -0.83462 -0.78261 -0.76782 -0.75003 -0.73100 -0.69350 -0.67831 -0.65522 -0.64799 -0.60142 -0.59560 -0.57505 -0.56036 -0.55755 -0.54567 -0.52636 -0.52066 -0.48919 -0.48238 -0.47277 -0.46480 -0.45998 -0.45538 -0.44072 -0.43734 -0.42362 -0.42063 -0.41498 -0.40720 -0.40072 -0.39655 -0.38821 -0.38229 -0.37211 -0.36821 -0.36068 -0.35578 -0.35457 -0.34647 -0.34133 -0.33200 -0.31952 -0.31382 -0.30756 -0.29706 -0.29440 -0.28702 -0.28444 -0.28301 -0.28158 -0.26572 -0.25723 -0.24847 -0.23698 -0.23223 -0.22015 -0.21907 -0.11132 -0.07726 -0.04902 -0.04564 -0.03963 -0.03373 -0.01856 -0.00043 0.00857 0.01282 0.02577 0.03600 0.04729 0.04907 0.05706 0.06534 0.07951 0.09249 0.09742 0.09983 0.10413 0.11008 0.11760 0.12993 0.13293 0.14058 0.14350 0.15026 0.15939 0.16515 0.16978 0.18241 0.18882 0.19749 0.20879 0.21242 0.22665 0.23096 0.24411 0.25920 0.26538 0.27702 0.28864 0.28995 0.29610 0.30398 0.30932 0.31367 0.32661 0.32983 0.33083 0.33820 0.34407 0.34875 0.35056 0.35689 0.35783 0.36841 0.37586 0.37859 0.37951 0.38715 0.39487 0.40486 0.40611 0.41101 0.41366 0.42957 0.43174 0.44446 0.46230 0.46386 0.48185 0.49099 0.50434 0.50740 0.51743 0.51980 0.53643 0.54728 0.57561 0.58354 0.58747 0.58986 0.59781 0.60413 0.61459 0.62273 0.63067 0.64690 0.65284 0.66722 0.67636 0.68997 0.69260 0.70645 0.71063 0.71436 0.72134 0.72618 0.74047 0.76072 0.77817 0.78391 0.78491 0.80312 0.81067 0.82799 0.84058 0.84494 0.85449 0.86290 0.87410 0.87977 0.89398 0.90586 0.91793 0.93359 0.94978 0.96474 0.96852 0.97831 0.98720 0.99729 0.99857 1.02425 1.03619 1.06338 1.08824 1.09992 1.10957 1.12533 1.14539 1.16145 1.17164 1.17828 1.20355 1.22698 1.24529 1.27670 1.29871 1.33347 1.36119 1.37069 1.46374 1.46738 1.51787 1.59696 1.64330 1.70657 1.72714 1.83856 4.54540 4.60658 4.62432 5.85012 5.85158 5.88688 5.89220 5.91545 5.95575 6.09347 8.74817 8.90281 22.25459 22.40180 22.46203 22.48813 22.50472 22.54052 22.56834 22.58920 22.60786 22.63832 22.67660 22.75935 31.49321 31.54423 41.33798 41.39642 41.41603 41.47156 41.50189 41.51656 41.55060 166.43001 217.64550 217.81575 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 Cl Cl P O O O O O O O N N 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 -0.018201 -0.014526 1.389790 -0.305116 -0.521501 -0.448820 -0.428779 -0.658431 -0.640170 -0.615711 -0.193916 -0.063353 -0.087725 -0.046537 -0.190881 -0.074003 -0.346255 0.359189 -0.215704 -0.017549 -0.313723 -0.288069 -0.067874 -0.081142 0.286788 0.258851 0.237677 0.287779 0.187086 0.228141 0.388990 0.274890 0.269456 0.358589 0.281802 0.415289 0.413666 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 Cl Cl P O O O O O O O N N C C C C C C C C C C C C -0.018201 -0.014526 1.389790 -0.305116 -0.521501 -0.059829 -0.070190 -0.243142 -0.226505 -0.615711 -0.193916 -0.063353 0.199063 0.212314 0.046796 0.213777 0.068973 0.359189 0.059186 -0.017549 -0.044267 -0.006266 -0.067874 -0.081142 0.00000 1.75582919e+00 1.81071778e+00 6.57732921e-01 2.74631180e+02 -2.94074055e+01 1.96199405e+02 -1.50234032e+00 -3.09260471e+01 1.57826758e+02 -5.5888 -4.7128 0.0019 0.0021 0.0028 1.1228 4.5805 11.4336 25.6941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.7998 10.9833 25.6670 33.9691 55.0575 68.8864 70.0076 91.2772 117.0248 124.9665 141.9442 146.4873 167.8908 181.0949 188.0536 191.2140 225.5852 241.1272 256.8230 270.9258 288.9095 316.7462 322.1831 329.9503 339.2508 350.4997 360.4041 372.9612 382.9999 415.3005 422.4315 428.4732 436.2042 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