Gaussian 09 GINC-KIMIK2027 CBGUSER 000266020 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 426.2941999999999 0 1 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10396.inp" -scrdir="/scratch/" chk=000266020.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 000266020 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 35 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 20 20 20 21 21 12 13 14 15 16 17 18 19 20 19 21 11 22 23 12 13 14 15 16 15 17 16 17 18 18 19 19 21 24 25 26 27 1.6836 1.6933 1.6925 1.6955 1.6935 1.7102 1.7076 1.4104 1.4565 1.4106 1.4564 1.4095 1.0171 1.0172 1.5661 1.6055 1.5847 1.5777 1.5775 1.5838 1.5681 1.5916 1.5746 1.576 1.5759 1.5591 1.561 1.5297 1.1033 1.1034 1.1034 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 22 10 10 10 12 12 13 1 1 1 11 11 15 2 2 2 11 11 15 3 3 3 11 11 16 4 4 4 12 12 13 5 5 5 12 12 14 6 6 6 13 13 14 7 7 7 15 15 16 8 8 8 9 9 17 8 8 8 21 21 24 9 9 9 20 20 26 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 23 23 12 13 14 13 14 14 11 15 16 15 16 16 11 15 17 15 17 17 11 16 17 16 17 17 12 13 18 13 18 18 12 14 18 14 18 18 13 14 19 14 19 19 15 16 19 16 19 19 9 17 18 17 18 18 21 24 25 24 25 25 20 26 27 26 27 27 109.9567 109.9615 113.5235 113.566 110.6594 124.6032 129.4011 124.3433 89.4095 90.2631 86.6598 124.3655 125.6564 125.9962 91.2371 90.6552 87.7954 122.5565 120.5114 121.9083 89.5724 90.6592 103.922 123.1674 120.3823 121.514 89.4671 91.1918 103.6141 124.2399 119.928 121.2919 89.7798 90.5926 103.6208 124.4815 119.8642 121.2969 89.6006 90.6022 103.5817 118.9964 118.7876 115.1893 88.3093 105.96 105.8814 119.071 119.056 115.2324 87.9092 105.8399 105.9062 109.2658 112.5573 112.6977 112.4571 112.7302 96.7527 105.3496 105.0786 105.4283 114.5643 114.446 110.9092 105.3334 105.4715 105.0421 114.438 114.5829 110.9069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 20 20 20 19 19 19 21 21 21 19 19 19 22 22 22 23 23 23 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 1 1 1 11 11 11 16 16 16 1 1 1 11 11 11 15 15 15 2 2 2 11 11 11 17 17 17 2 2 2 11 11 11 15 15 15 3 3 3 11 11 11 17 17 17 3 3 3 11 11 11 16 16 16 4 4 4 12 12 12 13 13 13 5 5 5 12 12 12 14 14 14 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 8 8 8 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 20 20 20 19 19 19 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 9 17 18 21 24 25 8 17 18 20 26 27 12 13 14 12 13 14 1 15 16 1 15 16 1 15 16 2 15 17 2 15 17 2 15 17 3 16 17 3 16 17 3 16 17 4 13 18 4 13 18 4 13 18 5 14 18 5 14 18 5 14 18 4 12 18 4 12 18 4 12 18 6 14 19 6 14 19 6 14 19 5 12 18 5 12 18 5 12 18 6 13 19 6 13 19 6 13 19 7 16 19 7 16 19 7 16 19 7 15 19 7 15 19 7 15 19 8 9 18 8 9 18 8 9 18 8 9 17 8 9 17 8 9 17 9 26 27 9 26 27 9 26 27 3.5554 129.2428 -122.5923 -1.9356 -123.2959 119.4598 -3.7688 -129.5139 122.3602 2.4584 -118.9411 123.8145 -56.7489 66.6552 -175.3146 175.6853 -60.9106 57.1197 3.4303 139.5771 -132.614 -136.3959 -0.2491 87.5598 136.9473 -86.9059 0.903 -9.6459 -136.3453 119.7364 126.9475 0.2481 -103.6702 -142.7544 90.5461 -13.3722 6.0714 132.8093 -123.5845 -127.6328 -0.895 102.7112 142.974 -90.2882 13.3181 8.583 135.517 -120.8637 -126.6815 0.2525 103.8718 142.7103 -90.3557 13.2636 -8.993 -135.8129 120.6086 125.9209 -0.8991 -104.4776 -142.8662 90.3138 -13.2647 1.7376 -128.5801 140.8635 130.0715 -0.2462 -90.8026 -139.3553 90.327 -0.2294 21.0111 143.3184 -110.642 -108.8647 13.4426 119.4822 161.4125 -76.2802 29.7594 -0.6077 129.8467 -139.6302 -129.5659 0.8885 91.4116 139.3368 -90.2087 0.3143 -22.027 -144.5159 109.3667 108.8646 -13.6243 -119.7416 -161.3952 76.116 -30.0014 -22.5462 -144.9406 109.1145 109.1179 -13.2764 -119.2214 -160.9651 76.6406 -29.3043 22.8583 145.2658 -108.8554 -109.1298 13.2777 119.1565 161.1356 -76.4569 29.4219 -61.9672 61.9709 -179.9974 71.7964 -164.2655 -46.2338 164.6315 -71.4304 46.6013 61.8676 -62.395 179.7877 -71.9251 163.8122 45.995 -164.2991 71.4383 -46.379 -0.3121 115.0555 -115.2331 114.6538 -129.9786 -0.2672 -115.6416 -0.274 129.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 13861 NPrTT= 65432 LenC2= 11664 LenP2D= 34866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.56D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00320 0.00430 0.01221 0.01442 0.02372 0.02485 0.02928 0.03116 0.03504 0.03632 0.03832 0.04152 0.04387 0.04450 0.04730 0.04789 0.04878 0.05040 0.05371 0.05840 0.06094 0.06408 0.06445 0.06941 0.07102 0.07347 0.07745 0.08024 0.08719 0.09092 0.09503 0.10372 0.10684 0.11005 0.11378 0.11485 0.11501 0.12414 0.12501 0.13122 0.13373 0.15812 0.16001 0.16074 0.17994 0.18872 0.20275 0.20551 0.21128 0.22481 0.22673 0.23367 0.24911 0.25068 0.25448 0.26645 0.28014 0.33317 0.33330 0.33369 0.33415 0.34457 0.35102 0.35276 0.36442 0.36595 0.36742 0.37284 0.37606 0.40337 0.41565 0.44457 0.44805 0.53265 RFO step: Lambda=-4.78616935D-07. 1 2 3 0.00131298 0.00000392 0.00000000 0.00003263 0.00003246 0.00003246 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.40440 3.41387 3.41604 3.40591 3.40382 3.44073 3.43203 2.73551 2.81670 2.73674 2.81598 2.62798 1.92159 1.92164 2.98857 3.08841 3.01969 2.99177 2.99564 3.02426 2.97911 3.03342 2.98067 2.99233 2.98735 2.93744 2.94201 2.90693 2.08665 2.07883 2.08667 2.07898 1.86424 1.86549 2.09035 2.09860 2.06530 2.17432 2.29255 2.18185 1.54415 1.56089 1.47813 2.18464 2.18442 2.18471 1.60968 1.59538 1.51181 2.16340 2.09172 2.11920 1.56506 1.60298 1.79474 2.14351 2.08720 2.11971 1.57218 1.62652 1.79426 2.15576 2.09450 2.11747 1.56423 1.60488 1.80087 2.16522 2.09530 2.11698 1.55405 1.60526 1.79851 2.04566 2.04659 2.03240 1.52412 1.87385 1.87253 2.06023 2.05512 2.02918 1.51425 1.86726 1.86644 1.89978 2.00047 1.94154 1.94518 1.99649 1.67504 1.79201 1.90694 1.86235 1.95993 1.99339 1.93914 1.79128 1.90937 1.86184 1.96089 1.99309 1.93749 -0.20238 1.98898 -2.41775 0.50057 -1.58288 2.60235 -0.19571 -2.41888 1.98786 0.49639 -1.58889 2.59726 -0.60219 1.56737 -2.66020 2.79971 -1.31392 0.74169 0.07196 2.46457 -2.30591 -2.40053 -0.00792 1.50479 2.40430 -1.48628 0.02643 -0.17605 -2.38553 2.10298 2.21731 0.00783 -1.78685 -2.50256 1.57115 -0.22353 0.10086 2.30073 -2.18776 -2.22596 -0.02609 1.76860 2.51227 -1.57105 0.22364 0.19217 2.40084 -2.08157 -2.20059 0.00809 1.80887 2.48946 -1.58505 0.21573 -0.19828 -2.40414 2.08096 2.17955 -0.02631 -1.82440 -2.49534 1.58199 -0.21609 -0.01665 -2.27397 2.40495 2.24950 -0.00782 -1.61208 -2.43119 1.59468 -0.00959 0.45216 2.53686 -1.87387 -1.85893 0.22577 2.09822 2.85201 -1.34648 0.52597 0.00871 2.27064 -2.41025 -2.23589 0.02603 1.62833 2.41904 -1.60222 0.00007 -0.45285 -2.53670 1.87271 1.85261 -0.23124 -2.10501 -2.84568 1.35365 -0.52012 -0.42559 -2.51794 1.90247 1.87605 -0.21630 -2.07907 -2.83510 1.35573 -0.50704 0.43309 2.53012 -1.88946 -1.88101 0.21602 2.07962 2.84058 -1.34557 0.51803 -1.10501 1.06243 -3.14106 1.22810 -2.88764 -0.80795 2.84503 -1.27071 0.80898 1.05820 -1.10318 3.14114 -1.28643 2.83538 0.79651 -2.88849 1.23332 -0.80555 -0.60304 1.44596 -2.61070 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0.00037 0.00049 0.00027 0.00018 0.00030 -0.00048 -0.00035 -0.00036 -0.00022 -0.00008 -0.00010 -0.00046 -0.00032 -0.00034 -0.00023 -0.00021 -0.00012 0.00007 0.00009 0.00019 -0.00002 0.00000 0.00009 0.00028 0.00076 -0.00002 0.00038 0.00085 0.00007 0.00014 0.00061 -0.00017 -0.00019 -0.00002 0.00033 -0.00028 -0.00011 0.00024 -0.00042 -0.00024 0.00010 -0.00009 0.00041 -0.00029 0.00025 0.00074 0.00004 0.00038 0.00087 0.00017 3.40418 3.41360 3.41568 3.40570 3.40372 3.44065 3.43187 2.73492 2.81686 2.73737 2.81574 2.62778 1.92148 1.92151 2.98837 3.08730 3.01999 2.99208 2.99586 3.02462 2.97923 3.03334 2.98109 2.99238 2.98748 2.93744 2.94169 2.90672 2.08669 2.07880 2.08673 2.07900 1.86386 1.86543 2.09071 2.09925 2.06626 2.17392 2.29165 2.18269 1.54459 1.56100 1.47831 2.18454 2.18467 2.18482 1.60941 1.59531 1.51181 2.16283 2.09165 2.11943 1.56510 1.60337 1.79477 2.14376 2.08733 2.11977 1.57205 1.62631 1.79403 2.15600 2.09460 2.11749 1.56402 1.60480 1.80069 2.16510 2.09537 2.11684 1.55415 1.60519 1.79871 2.04584 2.04668 2.03228 1.52388 1.87380 1.87266 2.06022 2.05495 2.02922 1.51436 1.86732 1.86642 1.89998 2.00086 1.94163 1.94504 1.99580 1.67514 1.79181 1.90735 1.86196 1.95984 1.99366 1.93911 1.79168 1.90961 1.86199 1.96085 1.99263 1.93730 -0.20607 1.98555 -2.42078 0.50276 -1.58068 2.60458 -0.19197 -2.41570 1.99139 0.49418 -1.59138 2.59479 -0.59292 1.57559 -2.65163 2.80000 -1.31468 0.74129 0.07057 2.46318 -2.30731 -2.40074 -0.00813 1.50456 2.40391 -1.48667 0.02603 -0.17527 -2.38440 2.10408 2.21717 0.00804 -1.78667 -2.50262 1.57143 -0.22328 0.10116 2.30121 -2.18752 -2.22575 -0.02570 1.76875 2.51205 -1.57108 0.22337 0.19208 2.40082 -2.08177 -2.20045 0.00830 1.80889 2.48965 -1.58479 0.21580 -0.19763 -2.40361 2.08128 2.18007 -0.02592 -1.82421 -2.49508 1.58212 -0.21617 -0.01595 -2.27346 2.40559 2.24949 -0.00803 -1.61216 -2.43079 1.59488 -0.00926 0.45162 2.53633 -1.87435 -1.85920 0.22551 2.09802 2.85161 -1.34686 0.52565 0.00863 2.27051 -2.41043 -2.23624 0.02564 1.62788 2.41893 -1.60237 -0.00013 -0.45257 -2.53651 1.87302 1.85307 -0.23087 -2.10452 -2.84541 1.35384 -0.51982 -0.42607 -2.51829 1.90211 1.87584 -0.21639 -2.07917 -2.83555 1.35541 -0.50737 0.43285 2.52991 -1.88958 -1.88094 0.21611 2.07980 2.84056 -1.34557 0.51812 -1.10473 1.06319 -3.14108 1.22847 -2.88680 -0.80788 2.84517 -1.27010 0.80882 1.05801 -1.10319 3.14147 -1.28671 2.83527 0.79675 -2.88891 1.23307 -0.80544 -0.60312 1.44637 -2.61099 1.44332 -2.79037 -0.56455 -2.61150 -0.56201 1.66381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.008058 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383016e-06 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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 20 20 20 21 21 12 13 14 15 16 17 18 19 20 19 21 11 22 23 12 13 14 15 16 15 17 16 17 18 18 19 19 21 24 25 26 27 1.8015 1.8065 1.8077 1.8023 1.8012 1.8208 1.8162 1.4476 1.4905 1.4482 1.4902 1.3907 1.0169 1.0169 1.5815 1.6343 1.598 1.5832 1.5852 1.6004 1.5765 1.6052 1.5773 1.5835 1.5808 1.5544 1.5568 1.5383 1.1042 1.1001 1.1042 1.1002 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 11 11 22 10 10 10 12 12 13 1 1 1 11 11 15 2 2 2 11 11 15 3 3 3 11 11 16 4 4 4 12 12 13 5 5 5 12 12 14 6 6 6 13 13 14 7 7 7 15 15 16 8 8 8 9 9 17 8 8 8 21 21 24 9 9 9 20 20 26 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 23 23 12 13 14 13 14 14 11 15 16 15 16 16 11 15 17 15 17 17 11 16 17 16 17 17 12 13 18 13 18 18 12 14 18 14 18 18 13 14 19 14 19 19 15 16 19 16 19 19 9 17 18 17 18 18 21 24 25 24 25 25 20 26 27 26 27 27 106.8133 106.885 119.7681 120.2412 118.3331 124.5794 131.3534 125.0108 88.4735 89.4324 84.6906 125.1709 125.158 125.1749 92.2276 91.4083 86.6204 123.9538 119.8467 121.4214 89.6715 91.8438 102.8312 122.8144 119.5876 121.4502 90.0792 93.1925 102.8036 123.516 120.0061 121.322 89.6239 91.9527 103.1822 124.0578 120.0517 121.2943 89.0407 91.9745 103.0469 117.2078 117.261 116.4479 87.3257 107.3639 107.2883 118.0423 117.7496 116.2635 86.7601 106.986 106.9392 108.8491 114.6185 111.2419 111.4505 114.3904 95.9729 102.6746 109.2594 106.705 112.2957 114.2126 111.1043 102.6328 109.3987 106.6757 112.3508 114.1957 111.0101 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 20 20 20 19 19 19 21 21 21 19 19 19 22 22 22 23 23 23 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 1 1 1 11 11 11 16 16 16 1 1 1 11 11 11 15 15 15 2 2 2 11 11 11 17 17 17 2 2 2 11 11 11 15 15 15 3 3 3 11 11 11 17 17 17 3 3 3 11 11 11 16 16 16 4 4 4 12 12 12 13 13 13 5 5 5 12 12 12 14 14 14 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 8 8 8 24 24 24 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 20 20 20 19 19 19 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 9 17 18 21 24 25 8 17 18 20 26 27 12 13 14 12 13 14 1 15 16 1 15 16 1 15 16 2 15 17 2 15 17 2 15 17 3 16 17 3 16 17 3 16 17 4 13 18 4 13 18 4 13 18 5 14 18 5 14 18 5 14 18 4 12 18 4 12 18 4 12 18 6 14 19 6 14 19 6 14 19 5 12 18 5 12 18 5 12 18 6 13 19 6 13 19 6 13 19 7 16 19 7 16 19 7 16 19 7 15 19 7 15 19 7 15 19 8 9 18 8 9 18 8 9 18 8 9 17 8 9 17 8 9 17 9 26 27 9 26 27 9 26 -11.5953 113.96 -138.5268 28.6804 -90.6926 149.1035 -11.2135 -138.5917 113.896 28.4411 -91.0368 148.8123 -34.5027 89.8039 -152.4184 160.4113 -75.2821 42.4956 4.1233 141.2095 -132.1188 -137.54 -0.4538 86.2179 137.7563 -85.1574 1.5143 -10.0869 -136.6805 120.4921 127.0423 0.4486 -102.3788 -143.3861 90.0202 -12.8071 5.7789 131.822 -125.3497 -127.5381 -1.495 101.3334 143.9424 -90.0146 12.8138 11.0105 137.558 -119.2649 -126.0842 0.4633 103.6404 142.6356 -90.8169 12.3602 -11.3605 -137.7469 119.2304 124.8789 -1.5076 -104.5302 -142.9722 90.6413 -12.3813 -0.9539 -130.2888 137.7937 128.887 -0.448 -92.3655 -139.2968 91.3683 -0.5492 25.907 145.3514 -107.3648 -106.509 12.9354 120.2191 163.408 -77.1476 30.1361 0.4993 130.0979 -138.0974 -128.1071 1.4916 93.2963 138.6009 -91.8004 0.0043 -25.9465 -145.3423 107.2983 106.1468 -13.249 -120.6084 -163.0455 77.5587 -29.8007 -24.3843 -144.2675 109.0037 107.4898 -12.3933 -119.1222 -162.4391 77.6777 -29.0512 24.8141 144.9654 -108.2583 -107.7742 12.3772 119.1534 162.7534 -77.0953 29.6809 -63.3123 60.873 -179.9694 70.3648 -165.4499 -46.2922 163.0084 -72.8063 46.3513 60.6304 -63.2075 179.9742 -73.7069 162.4552 45.6369 -165.4983 70.6639 -46.1545 -34.5514 82.8475 -149.582 82.6821 -159.919 -32.3485 -149.6497 -32.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 426.2941999999999 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97492 1.00805 1.09697 0.90033 1.78895 1.79733 1.80280 0.22772 0.22711 0.22669 0.75641 0.86230 0.93170 0.61813 0.78569 0.90434 0.74382 1.22403 0.97485 1.00845 1.09300 0.91451 1.80295 1.80011 1.78599 0.22686 0.22689 0.22800 0.93138 0.89777 0.71849 0.92604 0.84091 0.53874 0.74382 1.22403 0.97489 1.00841 1.09486 0.91148 1.80326 1.79479 1.79091 0.22666 0.22729 0.22759 0.93741 0.83047 0.78140 0.91942 0.73055 0.63828 0.74382 1.22402 0.97494 1.00833 1.09582 0.91254 1.80304 1.79524 1.79060 0.22670 0.22722 0.22763 0.93422 0.83657 0.77738 0.91870 0.73572 0.63562 0.74382 1.22402 0.97497 1.00829 1.09635 0.91380 1.80309 1.80050 1.78527 0.22665 0.22675 0.22806 0.93531 0.90398 0.70954 0.91674 0.84134 0.52538 0.74382 1.22403 0.97491 1.00850 1.09222 0.91198 1.79905 1.78665 1.80311 0.22710 0.22816 0.22675 0.88267 0.72434 0.93469 0.83398 0.56837 0.91285 0.74382 1.22403 0.97490 1.00853 1.09281 0.91121 1.79988 1.78589 1.80304 0.22696 0.22816 0.22671 0.89392 0.71536 0.93423 0.84886 0.54798 0.90943 1.13230 0.85936 0.94083 0.91121 0.96080 1.35895 1.12679 0.14391 0.44833 0.34455 1.13230 0.85936 0.94089 0.91109 0.96177 1.35570 1.12903 0.14511 0.44769 0.34413 1.15924 0.83104 0.83352 0.78936 0.98741 0.95851 1.16355 0.22514 0.16960 0.47929 1.17444 0.81372 0.73374 0.33701 0.83481 0.84710 0.84158 -0.04086 0.03330 -0.03377 1.17442 0.81357 0.71699 0.68107 0.82504 0.86896 0.87298 0.06203 0.13983 0.13624 1.17439 0.81361 0.70363 0.73314 0.90404 0.85830 0.80567 0.15691 0.07841 0.00881 1.17439 0.81365 0.70444 0.73989 0.89214 0.84384 0.83178 0.17298 0.08015 0.02265 1.17440 0.81366 0.70613 0.69895 0.88515 0.85004 0.82981 0.10641 0.04166 0.00932 1.17440 0.81365 0.70740 0.68924 0.88427 0.86630 0.81135 0.10088 0.06169 -0.00519 1.17437 0.81361 0.70245 0.77763 0.88102 0.81259 0.88145 0.05867 0.06532 0.13440 1.17438 0.81360 0.70491 0.76348 0.88469 0.81155 0.87636 0.08278 0.06196 0.13778 1.17456 0.81365 0.76246 0.33057 0.84671 0.90082 0.71512 -0.08226 0.08071 0.03249 1.17440 0.81413 0.75267 0.60725 0.71693 0.99207 0.89296 0.06460 0.20927 0.09190 1.17440 0.81413 0.75268 0.60718 0.71617 0.98781 0.89803 0.06434 0.20839 0.09286 0.50002 0.20144 0.49966 0.20248 0.51475 0.24652 0.51468 0.24650 0.51470 0.24649 0.51468 0.24631 -2.5046 1.2008 1.1151 2.9930 -145.9725 -166.9330 -174.2813 6.1316 5.6795 2.6734 16.4231 -4.5374 -11.8857 6.1316 5.6795 2.6734 -158.3879 32.9355 -3.0012 -20.5156 15.3767 20.4100 -25.4333 4.1295 3.6273 7.8444 -2994.0810 -2557.9222 -2374.5585 120.8851 89.1945 130.7093 -10.6960 10.6256 -13.9411 -942.1010 -958.6418 -825.4751 32.1888 17.8734 29.0313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.2941999999999 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102479 0.000000 5.094132 5.313927 0.000000 3.627121 3.400888 6.292209 0.000000 3.643670 6.299889 3.399840 5.283898 0.000000 6.405146 3.425694 3.429494 5.582883 5.578962 0.000000 4.478888 5.577672 5.577401 3.439431 3.430007 5.692422 0.000000 5.975677 3.819785 5.204389 3.801535 5.170647 3.357623 3.261976 0.000000 6.002436 5.172148 3.773179 5.215179 3.822899 3.273553 3.347917 2.355293 0.000000 3.425451 3.597745 3.399373 4.827100 4.701614 4.303432 6.034664 5.716905 5.634223 0.000000 3.004806 3.038524 2.991982 3.810672 3.789000 3.585083 4.697640 4.419605 4.386343 1.390665 0.000000 1.801533 3.790144 3.781525 2.984285 2.992576 4.646249 3.578220 4.354138 4.367752 2.632767 1.581482 0.000000 3.875781 1.806544 3.852349 2.948642 4.499655 2.902621 4.196733 3.093709 3.812147 2.758295 1.634314 2.243737 0.000000 3.870830 3.851225 1.807689 4.491617 2.952457 2.904124 4.196084 3.832453 3.066194 2.652790 1.597950 2.237064 2.177409 0.000000 3.006107 2.950002 4.496539 1.802329 3.839716 4.188296 2.917151 3.072253 3.833188 3.543073 2.280826 1.583175 1.600368 2.697555 0.000000 3.008125 4.504608 2.951261 3.836260 1.801225 4.192007 2.910500 3.810414 3.089730 3.473186 2.266552 1.585227 2.706580 1.605216 2.173359 0.000000 4.756492 2.952682 2.954819 4.070494 4.068816 1.820757 4.054642 2.527135 2.481948 3.467234 2.306957 2.957897 1.576475 1.577301 2.483352 2.487324 0.000000 3.755767 4.073569 4.073743 2.953473 2.949844 4.060910 1.816150 2.480370 2.526504 4.391634 3.011078 2.276989 2.494871 2.494289 1.583474 1.580838 2.311632 0.000000 5.080185 3.851787 3.851882 3.864240 3.852870 2.872713 2.867833 1.447572 1.448220 4.749718 3.418944 3.375048 2.522733 2.522176 2.524185 2.521297 1.554427 1.556842 0.000000 7.309354 5.056560 5.768007 5.252545 5.917838 3.750522 4.104438 1.490535 2.364217 6.894201 5.631611 5.657819 4.409633 4.753656 4.505413 4.837158 3.471643 3.634708 2.359105 0.000000 7.179665 5.916663 5.220861 5.792203 5.061515 4.116216 3.740430 2.365202 1.490154 6.980545 5.696667 5.587222 4.840039 4.499689 4.759614 4.407839 3.636043 3.471585 2.360409 1.538282 0.000000 3.161611 3.942836 4.332708 4.859989 5.202435 5.228125 6.443892 6.377612 6.468536 1.016860 2.090967 2.895103 3.336055 3.528328 3.875210 4.052836 4.310738 4.933299 5.491544 7.648274 7.786309 0.000000 4.414531 3.896400 3.253316 5.668042 5.266391 4.092164 6.758798 6.092898 5.879597 1.016886 2.095818 3.530540 3.259616 2.956237 4.321056 4.108213 3.687709 5.034540 5.125578 7.139685 7.229814 1.746298 0.000000 7.858521 4.993803 5.774953 5.863152 6.519400 3.262739 5.080343 2.127612 2.827056 6.954028 5.811827 6.123528 4.576025 4.938027 5.027940 5.355216 3.543056 4.329214 2.865370 1.104209 2.207811 7.764077 7.050987 0.000000 7.920100 5.640290 6.827598 5.491965 6.679399 4.758372 4.372987 2.091529 3.316573 7.773553 6.485626 6.366679 5.165646 5.722425 5.078254 5.636981 4.433903 4.273591 3.238621 1.100070 2.228117 8.462613 8.079718 1.817741 0.000000 7.204867 6.521943 5.836099 5.804910 5.003477 5.093647 3.257428 2.830227 2.129062 7.510477 6.170339 5.778382 5.363462 5.028911 4.951468 4.580506 4.333390 3.547120 2.871350 2.208504 1.104220 8.243994 7.873958 3.114053 2.474162 0.000000 8.055187 6.676586 5.451241 6.850051 5.646175 4.382936 4.749153 3.317160 2.090874 7.601168 6.396917 6.435489 5.637144 5.068028 5.725738 5.161871 4.273667 4.433484 3.238376 2.227974 1.100150 8.472292 7.731361 2.473361 2.855803 1.816790 0.000000 0.2251713 0.1981633 0.1949606 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= 263 263 267 267 268 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 13861 NPrTT= 65432 LenC2= 11560 LenP2D= 34388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 263 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3846.62935351140 -3846.66347196109 -0.034118449695 -3846.76346357727 -0.099991616175 -3846.80309695032 -0.039633373058 -3846.81575991731 -0.012662966985 -3846.81676082484 -0.001000907531 -3846.81687700787 -0.000116183032 -3846.81688068419 -0.000003676319 -3846.81689744975 -0.000016765553 -3846.81689902715 -0.000001577404 -3846.81689876989 0.000000257259 -3846.81689915555 -0.000000385664 -3846.81689916330 -0.000000007742 -3846.81689916419 -0.000000000896 -3846.81689916417 0.000000000025 -3846.81689916411 0.000000000059 -3846.81689916417 -0.000000000063 -3846.81689916 17 3.836955399125e+03 -1.563173437446e+04 4.690398815015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114843. IVT= 253792 IEndB= 253792 NGot= 939524096 MDV= 187267934 LenX= 187267934 LenY= 187190209 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.85385925e-01 4.72411523e-01 4.38711880e-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 17 17 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.048916430 -0.034697043 -0.005275388 0.002727697 0.021357010 0.053446702 0.001893399 0.035178424 -0.044542443 0.004428666 -0.034402005 0.041994011 0.004146415 -0.020503955 -0.050543145 -0.019967183 0.047630775 0.007306023 -0.017875949 -0.049365039 -0.007428190 0.008611267 -0.000871713 0.017063042 0.008838150 0.004203363 -0.016424414 -0.003903232 -0.000577652 0.003156086 0.004281719 0.002168523 -0.000852741 -0.031678158 0.030877539 0.004116542 -0.001996237 -0.011534162 -0.046890286 0.002444816 -0.024314564 0.043819244 -0.005430233 0.022917593 -0.039170915 -0.005746507 0.010130019 0.043974627 0.006745606 -0.047884166 -0.007774041 0.006380039 0.048346558 0.006889141 0.023279330 0.000823782 0.000034744 -0.009739268 -0.003118572 0.015277116 -0.009756325 0.001488033 -0.015641580 0.008332979 -0.004448375 0.002095658 -0.000558350 0.008768884 -0.004222586 -0.005884330 -0.001635183 -0.003477514 -0.006307394 0.001579074 -0.002973187 -0.006270982 0.000569008 0.003247641 -0.005912366 -0.002686153 0.002795855 0.053446702 0.022184308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3846.86371378188 -3846.86375839289 -0.000044611012 -3846.86375786971 0.000000523178 -3846.86429785438 -0.000539984670 -3846.86429860436 -0.000000749976 -3846.86429830959 0.000000294767 -3846.86429940880 -0.000001099207 -3846.86429943224 -0.000000023444 -3846.86429943391 -0.000000001666 -3846.86429943417 -0.000000000262 -3846.86429943401 0.000000000165 -3846.86429943404 -0.000000000036 -3846.86429943 12 3.835171102237e+03 -1.545992057026e+04 4.605678901864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114843. IVT= 253792 IEndB= 253792 NGot= 939524096 MDV= 187267934 LenX= 187267934 LenY= 187190209 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727686 -100.723716 -100.723423 -100.723307 -100.723273 -100.722418 -100.719301 -18.805565 -18.805479 -14.019173 -10.049512 -10.016973 -10.015015 -10.011701 -10.011573 -10.009608 -10.006753 -10.002554 -9.998317 -9.976419 -9.976329 -9.206394 -9.202394 -9.202095 -9.202069 -9.202000 -9.201177 -9.198039 -7.032469 -7.028780 -7.028553 -7.028545 -7.028324 -7.027669 -7.024281 -7.018214 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C H H H H H H 0.122696 0.117229 0.134466 0.131898 0.136140 0.116829 0.124271 -0.227036 -0.227063 -0.596659 0.458921 -0.291140 -0.236912 -0.275908 -0.115514 -0.103994 -0.301517 -0.311501 0.425168 -0.316156 -0.315985 0.298536 0.297854 0.238722 0.238824 0.238815 0.239014 0.00000 -100.72242 -100.71930 -18.80556 -18.80548 -14.01917 -10.04951 -10.01697 -10.01502 -10.01170 -10.01157 -10.00961 -10.00675 -10.00255 -9.99832 -9.97642 -9.97633 -9.20639 -9.20239 -9.20209 -9.20207 -9.20200 -9.20118 -9.19804 -7.03247 -7.02878 -7.02855 -7.02854 -7.02832 -7.02767 -7.02428 -7.01821 -7.01796 -7.01425 -7.01384 -7.01370 -7.01369 -7.01357 -7.01353 -7.01350 -7.01341 -7.01271 -7.01262 -7.00969 -7.00965 -1.02822 -0.94776 -0.93454 -0.84959 -0.83201 -0.81973 -0.80730 -0.79120 -0.78825 -0.78461 -0.77755 -0.74516 -0.70430 -0.68632 -0.66783 -0.60386 -0.58686 -0.56995 -0.52938 -0.52767 -0.50463 -0.50317 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72769 -100.72372 -100.72342 -100.72331 -100.72327 -100.72242 -100.71930 -18.80556 -18.80548 -14.01917 -10.04951 -10.01697 -10.01502 -10.01170 -10.01157 -10.00961 -10.00675 -10.00255 -9.99832 -9.97642 -9.97633 -9.20639 -9.20239 -9.20209 -9.20207 -9.20200 -9.20118 -9.19804 -7.03247 -7.02878 -7.02855 -7.02854 -7.02832 -7.02767 -7.02428 -7.01821 -7.01796 -7.01425 -7.01384 -7.01370 -7.01369 -7.01357 -7.01353 -7.01350 -7.01341 -7.01271 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-0.08585 -0.14801 -0.04931 0.59558 0.78526 0.22768 -0.06521 -0.16565 -0.45760 -0.25299 0.15662 -0.05824 -0.11776 0.15197 0.10682 -0.03016 -0.04689 -0.11426 0.04091 0.10206 0.25002 0.19661 0.17884 -0.23379 0.34721 0.08272 -0.00289 0.62820 0.19060 0.01835 0.06732 -0.26051 0.26542 1.43702 0.40000 0.56412 -0.92783 -0.16828 -0.27864 -0.23353 0.54586 -0.36915 -0.30814 -0.35359 -0.59108 0.67010 -1.53328 -0.18950 -0.01213 0.34866 0.69922 -1.28606 2.17228 1.22610 -0.27198 0.21383 0.23706 0.07841 -0.43972 0.37250 -0.17218 -0.66883 -0.23941 -0.05823 0.00095 0.00267 -0.02395 -0.00613 -0.04811 0.02856 0.05142 -0.01217 0.01457 0.05494 0.01708 -0.02220 -0.03698 -0.07178 0.04298 -0.02516 0.02115 0.00254 -0.02550 0.00613 0.08836 0.06401 -0.11701 0.15422 0.01195 0.05043 -0.03578 -0.02315 -0.00190 -0.05036 -0.05780 -0.00601 -0.00544 0.09245 -0.01098 -0.00227 0.01146 -0.05842 0.02254 -0.01763 0.00788 0.02805 -0.00498 -0.02349 0.03105 0.00234 0.01108 -0.00679 -0.00396 -0.00038 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97535 1.00852 1.09856 0.91305 1.78780 1.79646 1.80284 0.22834 0.22765 0.22707 0.73463 0.84501 0.92736 0.66380 0.81871 0.93369 0.74385 1.22399 0.97525 1.00887 1.09689 0.91915 1.80309 1.80092 1.78310 0.22715 0.22718 0.22879 0.92945 0.90346 0.67423 0.94818 0.89036 0.56304 0.74385 1.22399 0.97525 1.00893 1.09761 0.91637 1.80321 1.79324 1.79062 0.22706 0.22787 0.22812 0.93184 0.80465 0.77099 0.94551 0.75047 0.69481 0.74385 1.22398 0.97534 1.00873 1.09960 0.91533 1.80308 1.79324 1.79071 0.22701 0.22779 0.22805 0.93079 0.80563 0.77296 0.94111 0.74466 0.69302 0.74385 1.22398 0.97536 1.00868 1.10003 0.91535 1.80310 1.80105 1.78285 0.22699 0.22706 0.22877 0.93134 0.90643 0.67170 0.93999 0.88479 0.55086 0.74385 1.22399 0.97523 1.00895 1.09622 0.91046 1.79905 1.78515 1.80287 0.22743 0.22880 0.22712 0.87832 0.69856 0.92732 0.86389 0.60305 0.93270 0.74385 1.22399 0.97529 1.00885 1.09773 0.90887 1.80042 1.78388 1.80272 0.22723 0.22886 0.22709 0.89679 0.68284 0.92591 0.88563 0.57421 0.92762 1.13242 0.85925 0.94926 0.92603 0.94990 1.32529 1.12751 0.17249 0.43975 0.35530 1.13242 0.85925 0.94917 0.92548 0.96174 1.31898 1.12213 0.18329 0.43537 0.35075 1.15899 0.83138 0.80982 0.73827 0.96243 0.97279 1.23124 0.19824 0.20049 0.54771 1.17448 0.81381 0.73772 0.32547 0.83679 0.83940 0.83228 -0.02733 0.01759 -0.04194 1.17461 0.81355 0.71814 0.73434 0.78903 0.83905 0.85808 0.04443 0.13289 0.10384 1.17461 0.81355 0.70607 0.79903 0.88382 0.83952 0.75654 0.13151 0.03838 0.01947 1.17458 0.81360 0.70577 0.79539 0.87705 0.81085 0.80055 0.14069 0.06476 0.03155 1.17456 0.81365 0.70704 0.74990 0.86509 0.82379 0.80444 0.08832 0.01985 0.02516 1.17457 0.81364 0.70809 0.74379 0.86696 0.85172 0.77133 0.08297 0.02540 0.01960 1.17451 0.81361 0.70527 0.81883 0.86580 0.77838 0.86903 0.03741 0.11122 0.10141 1.17452 0.81360 0.70736 0.80523 0.87279 0.77477 0.86145 0.07006 0.10319 0.09849 1.17460 0.81366 0.76070 0.36413 0.84056 0.88502 0.72027 -0.10440 0.03249 0.04426 1.17443 0.81412 0.75307 0.61177 0.72396 0.97721 0.88356 0.08169 0.19931 0.08842 1.17443 0.81413 0.75305 0.61119 0.72941 0.96623 0.88916 0.08560 0.19344 0.09028 0.48994 0.19164 0.48986 0.19236 0.51315 0.25216 0.51252 0.24376 0.51308 0.25184 0.51254 0.24410 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 Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C H H H H H H 0.043312 0.053052 0.065614 0.075126 0.077809 0.067048 0.078240 -0.237182 -0.238577 -0.651368 0.491719 -0.207957 -0.162512 -0.214790 -0.071818 -0.058061 -0.275454 -0.281473 0.468718 -0.307565 -0.306930 0.318416 0.317784 0.234691 0.243727 0.235075 0.243357 0.00000 -6.95398726e-01 6.12243012e-01 1.50111249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7675 1.5562 0.3815 2.3857 -140.4076 -168.6199 -177.1314 7.8866 3.2554 1.9331 21.6453 -6.5669 -15.0784 7.8866 3.2554 1.9331 -143.9872 37.7307 -10.7061 -15.8345 25.6819 10.0874 -29.1827 3.3339 -1.5880 0.5694 -2926.2923 -2706.3491 -2528.8695 194.7734 77.5695 165.4125 -26.3255 20.0221 -29.0242 -979.1090 -1014.0045 -881.8821 14.7594 12.9377 30.6965 0 -3846.8642994 2.806E-9 6.225E-5 16.0927677,-4.8823297,-11.2104379,5.8634876,2.4202942,1.4372408 C01 [X(C11H6Cl7N1O2)] -0.6953987 0.612243 0.1501112 @ -0.000037201 0.000023013 -0.000014437 0.000022668 -0.000027620 -0.000059611 -0.000017577 -0.000036826 0.000060254 -0.000006968 -0.000008732 -0.000020955 -0.000006765 -0.000000049 -0.000025699 -0.000023221 -0.000096609 -0.000007915 0.000001816 0.000051729 -0.000016119 -0.000093307 -0.000116286 -0.000000267 -0.000007174 0.000009059 -0.000060791 0.000013726 0.000007726 0.000086086 -0.000070940 -0.000069174 -0.000040390 0.000147021 -0.000026437 -0.000005720 0.000040117 0.000059735 0.000003972 0.000099337 0.000067939 -0.000080121 0.000023937 -0.000033180 0.000081675 -0.000050477 0.000018399 0.000026101 -0.000024184 0.000126062 0.000015794 -0.000141351 -0.000027199 -0.000062797 -0.000086539 0.000060439 0.000101328 0.000211888 0.000034463 -0.000119479 0.000118879 -0.000008592 0.000142931 0.000014419 -0.000074167 -0.000072433 -0.000018891 -0.000006435 0.000038123 -0.000047429 0.000042508 -0.000002592 0.000013314 0.000027513 0.000035990 -0.000049655 -0.000000613 -0.000032374 -0.000025441 0.000003335 0.000029448 426.2941999999999 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266020 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H6Cl7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.2941999999999 0 1 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10410.inp" -scrdir="/scratch/" chk=000266020-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266020 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 35 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000399 0.000106 0.176391 0.032832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.425771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3172.2063746060 278 612 278 107 107 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 27 27 27 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 0 426.2941999999999 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102479 0.000000 5.094132 5.313927 0.000000 3.627121 3.400887 6.292209 0.000000 3.643670 6.299889 3.399840 5.283898 0.000000 6.405146 3.425694 3.429494 5.582882 5.578961 0.000000 4.478888 5.577672 5.577401 3.439431 3.430008 5.692423 0.000000 5.975677 3.819785 5.204389 3.801535 5.170646 3.357623 3.261976 0.000000 6.002436 5.172147 3.773179 5.215179 3.822898 3.273552 3.347917 2.355293 0.000000 3.425451 3.597745 3.399373 4.827100 4.701614 4.303431 6.034664 5.716905 5.634223 0.000000 3.004806 3.038523 2.991981 3.810672 3.788999 3.585083 4.697641 4.419606 4.386343 1.390664 0.000000 1.801533 3.790144 3.781525 2.984285 2.992577 4.646249 3.578221 4.354139 4.367753 2.632767 1.581482 0.000000 3.875780 1.806544 3.852348 2.948641 4.499654 2.902621 4.196732 3.093709 3.812146 2.758294 1.634313 2.243737 0.000000 3.870830 3.851224 1.807689 4.491617 2.952456 2.904123 4.196084 3.832453 3.066193 2.652790 1.597950 2.237065 2.177408 0.000000 3.006107 2.950001 4.496538 1.802329 3.839716 4.188296 2.917151 3.072253 3.833188 3.543073 2.280826 1.583175 1.600368 2.697555 0.000000 3.008125 4.504608 2.951260 3.836261 1.801225 4.192007 2.910500 3.810415 3.089730 3.473186 2.266552 1.585227 2.706580 1.605216 2.173360 0.000000 4.756491 2.952681 2.954819 4.070493 4.068816 1.820757 4.054643 2.527135 2.481947 3.467234 2.306957 2.957897 1.576474 1.577301 2.483352 2.487325 0.000000 3.755766 4.073569 4.073743 2.953473 2.949844 4.060910 1.816150 2.480370 2.526504 4.391634 3.011079 2.276990 2.494871 2.494290 1.583474 1.580839 2.311632 0.000000 5.080184 3.851787 3.851882 3.864240 3.852870 2.872714 2.867833 1.447571 1.448220 4.749718 3.418944 3.375048 2.522732 2.522177 2.524185 2.521297 1.554427 1.556843 0.000000 7.309354 5.056560 5.768006 5.252545 5.917838 3.750522 4.104438 1.490535 2.364217 6.894201 5.631611 5.657820 4.409632 4.753656 4.505413 4.837158 3.471643 3.634708 2.359105 0.000000 7.179664 5.916663 5.220861 5.792203 5.061514 4.116215 3.740430 2.365202 1.490154 6.980544 5.696666 5.587222 4.840039 4.499689 4.759614 4.407839 3.636043 3.471584 2.360409 1.538283 0.000000 3.161611 3.942836 4.332708 4.859989 5.202434 5.228125 6.443892 6.377612 6.468536 1.016860 2.090966 2.895102 3.336055 3.528327 3.875210 4.052835 4.310738 4.933299 5.491544 7.648273 7.786308 0.000000 4.414531 3.896400 3.253317 5.668042 5.266391 4.092164 6.758799 6.092899 5.879597 1.016886 2.095818 3.530540 3.259616 2.956237 4.321056 4.108213 3.687710 5.034541 5.125578 7.139685 7.229814 1.746298 0.000000 7.858521 4.993803 5.774952 5.863153 6.519400 3.262739 5.080343 2.127612 2.827056 6.954028 5.811828 6.123528 4.576025 4.938027 5.027941 5.355216 3.543056 4.329214 2.865370 1.104208 2.207811 7.764077 7.050987 0.000000 7.920099 5.640290 6.827598 5.491965 6.679399 4.758372 4.372987 2.091528 3.316573 7.773553 6.485625 6.366680 5.165646 5.722425 5.078254 5.636981 4.433902 4.273591 3.238620 1.100070 2.228117 8.462612 8.079718 1.817742 0.000000 7.204867 6.521943 5.836099 5.804910 5.003477 5.093647 3.257429 2.830226 2.129062 7.510477 6.170339 5.778383 5.363462 5.028911 4.951468 4.580507 4.333390 3.547120 2.871350 2.208504 1.104220 8.243994 7.873958 3.114053 2.474162 0.000000 8.055187 6.676585 5.451240 6.850051 5.646175 4.382936 4.749153 3.317159 2.090874 7.601168 6.396917 6.435490 5.637144 5.068028 5.725738 5.161871 4.273667 4.433484 3.238376 2.227974 1.100150 8.472292 7.731361 2.473360 2.855802 1.816789 0.000000 C11H6Cl7NO2 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 0 426.2941999999999 AuxInfo=1/0/N:20,21,15,16,12,13,14,18,17,11,19,4,5,1,2,3,7,6,10,8,9/E:(1,2)(3,4)(6,7)(12,13)(15,16)(20,21)/rA:27ClClClClClClClOONCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s11;s3s11;s4s12s13;s5s12s14;s6s13s14;s7s15s16;s8s9s17s18;s8;s9s20;s10;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2251713 0.1981633 0.1949606 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= 13861 NPrTT= 65432 LenC2= 11560 LenP2D= 34388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 262 262 262 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3846.69236307917 -3846.68283650893 0.009526570246 -3846.67635267809 0.006483830838 -3846.78083725325 -0.104484575165 -3846.85849214735 -0.077654894097 -3846.86261516631 -0.004123018960 -3846.86369667681 -0.001081510499 -3846.86386023060 -0.000163553792 -3846.86387142500 -0.000011194395 -3846.86438782593 -0.000516400932 -3846.86438931957 -0.000001493640 -3846.86438868391 0.000000635661 -3846.86438986607 -0.000001182163 -3846.86438991306 -0.000000046994 -3846.86438991492 -0.000000001855 -3846.86438991514 -0.000000000224 -3846.86438991523 -0.000000000087 -3846.86438992 17 3.835170515381e+03 -1.545991960403e+04 4.605678324126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254236 IEndB= 254236 NGot= 402653184 MDV= 402493151 LenX= 402493151 LenY= 402415426 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652632 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= 770000000 NMat= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.18D-14 1.19D-09 XBig12= 2.24D+02 4.77D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.18D-14 1.19D-09 XBig12= 4.01D+01 6.39D-01. 81 vectors produced by pass 2 Test12= 2.18D-14 1.19D-09 XBig12= 5.88D-01 1.96D-01. 81 vectors produced by pass 3 Test12= 2.18D-14 1.19D-09 XBig12= 1.93D-03 6.61D-03. 81 vectors produced by pass 4 Test12= 2.18D-14 1.19D-09 XBig12= 1.27D-06 1.96D-04. 31 vectors produced by pass 5 Test12= 2.18D-14 1.19D-09 XBig12= 2.36D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.19D-09 XBig12= 4.74D-14 2.39D-08. 1 vectors produced by pass 7 Test12= 2.18D-14 1.19D-09 XBig12= 2.13D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 440 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.998 -5.342 178.664 -0.129 -0.411 180.085 288.983 -26.205 305.648 -0.144 -3.964 330.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4330S Sun Mar 4 13:24:33 2018 -100.72768 -100.72372 -100.72340 -100.72331 -100.72331 -100.72243 -100.71931 -18.80557 -18.80548 -14.01918 -10.04953 -10.01698 -10.01503 -10.01171 -10.01158 -10.00962 -10.00675 -10.00257 -9.99832 -9.97641 -9.97632 -9.20639 -9.20240 -9.20208 -9.20207 -9.20203 -9.20118 -9.19805 -7.03247 -7.02878 -7.02855 -7.02853 -7.02836 -7.02767 -7.02429 -7.01821 -7.01796 -7.01426 -7.01382 -7.01374 -7.01369 -7.01357 -7.01354 -7.01353 -7.01339 -7.01272 -7.01262 -7.00970 -7.00965 -1.02822 -0.94778 -0.93454 -0.84960 -0.83201 -0.81974 -0.80730 -0.79120 -0.78826 -0.78461 -0.77755 -0.74516 -0.70430 -0.68632 -0.66782 -0.60385 -0.58687 -0.56995 -0.52938 -0.52767 -0.50463 -0.50317 -0.49115 -0.48037 -0.47724 -0.46230 -0.44043 -0.43181 -0.43111 -0.42398 -0.40909 -0.39613 -0.39295 -0.38746 -0.38294 -0.37664 -0.36775 -0.34885 -0.34240 -0.33082 -0.31105 -0.30071 -0.29618 -0.29316 -0.29204 -0.28748 -0.28625 -0.28570 -0.28495 -0.28228 -0.27657 -0.27405 -0.27222 -0.26429 -0.25516 -0.24925 -0.23646 -0.21122 -0.11403 -0.04430 -0.03496 -0.02675 -0.01976 -0.00831 -0.00270 0.00605 0.02358 0.02644 0.04210 0.05343 0.06231 0.07837 0.08744 0.09101 0.09497 0.10240 0.11596 0.13191 0.14025 0.15387 0.15848 0.16552 0.17755 0.18381 0.19742 0.20326 0.21656 0.23447 0.23764 0.24525 0.25034 0.25948 0.26864 0.28130 0.28477 0.29658 0.30523 0.31001 0.31758 0.31999 0.32974 0.34939 0.36706 0.37518 0.38653 0.40036 0.40886 0.42342 0.43797 0.43960 0.44959 0.45451 0.46535 0.46873 0.47575 0.49041 0.49599 0.49940 0.50723 0.53045 0.54731 0.56664 0.57344 0.57987 0.61014 0.61551 0.62993 0.64477 0.65231 0.65774 0.66856 0.67794 0.68413 0.69935 0.71013 0.71488 0.71869 0.72850 0.74263 0.75068 0.75834 0.76136 0.78411 0.79912 0.80834 0.82478 0.83608 0.85738 0.86619 0.87842 0.90402 0.90589 0.92885 0.94236 0.95021 0.96021 0.96886 0.97421 1.03839 1.04767 1.05685 1.06646 1.07946 1.09698 1.10876 1.13701 1.14235 1.16304 1.17522 1.19994 1.22315 1.29867 1.30725 1.31976 1.34418 1.38469 1.43972 1.53772 1.75557 1.76348 5.81100 5.83017 5.83386 5.85073 5.86183 5.86420 5.87146 5.87888 5.88049 5.88655 5.89000 5.90112 5.90627 5.91142 5.91588 5.93125 5.93795 5.94568 5.94786 5.96066 5.96649 8.63676 8.84275 8.86298 8.90908 8.99029 9.01646 9.02013 22.35959 22.46994 22.52193 22.52863 22.55739 22.58378 22.59126 22.62080 22.63280 22.66164 22.70695 31.51411 41.53902 41.55520 217.51977 217.74926 217.77633 217.82837 217.92682 217.96458 217.96813 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 Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C H H H H H H 0.043275 0.053164 0.065782 0.075124 0.077756 0.067023 0.078200 -0.237095 -0.238516 -0.651396 0.491760 -0.207938 -0.162682 -0.215086 -0.071624 -0.057734 -0.275089 -0.281736 0.468189 -0.307558 -0.306750 0.318416 0.317797 0.234676 0.243707 0.235001 0.243336 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 Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C 0.043275 0.053164 0.065782 0.075124 0.077756 0.067023 0.078200 -0.237095 -0.238516 -0.015184 0.491760 -0.207938 -0.162682 -0.215086 -0.071624 -0.057734 -0.275089 -0.281736 0.468189 0.170825 0.171587 0.00000 -8.52487447e-01 3.92601409e-01 1.81897778e-02 1.85997531e+02 -5.34212484e+00 1.78664264e+02 -1.29046663e-01 -4.11033767e-01 1.80085463e+02 -32.2586 0.0029 0.0031 0.0033 6.8344 8.8703 11.0201 58.4749 73.6764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.1315 58.4502 73.5563 96.8303 103.8185 111.0119 113.5584 122.6030 141.5662 143.8575 147.4288 149.2497 153.9202 155.1287 160.7919 175.9779 208.2933 248.1873 258.3566 285.9690 296.2289 307.7599 324.7088 331.0664 334.6414 341.3243 406.2807 520.4073 535.7194 555.1132 581.8864 623.1179 637.2701 672.3344 719.6554 753.3724 788.6642 808.0125 817.3241 830.1274 855.7180 866.8791 891.4804 906.7497 918.5388 934.5050 935.3272 975.8693 998.5465 1004.1191 1040.0389 1044.5321 1070.4354 1081.4066 1094.8360 1101.1294 1112.8059 1148.9972 1157.3684 1164.3198 1187.9102 1218.1526 1230.4832 1323.4042 1331.7692 1432.2588 1473.1014 1477.9646 1616.0335 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