Gaussian 09 GINC-KIMIK2064 CBGUSER 000221461 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.07259999999985 0 1 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20174.inp" -scrdir="/scratch/" chk=000221461.chk nprocshared=4 mem=3GB #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 000221461 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 15 19 13 5 6 13 7 20 21 8 22 23 9 10 24 11 12 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 17 18 38 19 39 19 40 1.7168 1.7225 1.2239 1.4884 1.4813 1.3914 1.5498 1.1171 1.1197 1.5531 1.1215 1.1118 1.5303 1.5325 1.1223 1.5282 1.5315 1.1228 1.0942 1.1007 1.0944 1.1005 1.0946 1.0956 1.0954 1.0955 1.0978 1.1021 1.0946 1.0957 1.5038 1.4005 1.4015 1.3977 1.3972 1.0921 1.3964 1.0914 1.3987 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 3 3 4 13 13 15 1 1 14 14 14 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 13 13 7 20 21 20 21 21 8 22 23 22 23 23 9 10 24 10 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 14 14 15 16 16 14 17 17 18 38 38 19 39 39 19 40 40 17 18 18 118.0068 117.6062 124.3837 114.2365 108.7904 108.0341 110.2039 108.5993 106.687 115.4091 107.8031 109.6442 109.1884 108.1946 106.2197 111.6861 111.8299 105.9918 111.3844 107.8643 107.777 112.042 111.906 105.8655 111.2978 107.8968 107.4944 111.4832 110.9658 111.8976 107.7251 107.6398 106.9018 111.4239 111.6028 111.1802 107.5106 107.4051 107.5026 111.4518 111.5414 111.8495 107.3968 107.1155 107.2252 111.3437 111.7888 111.2797 107.4842 107.2034 107.5097 120.7763 120.6026 118.6115 119.6577 120.8893 119.2471 119.2472 119.1078 121.6436 120.3125 119.7421 119.9435 117.6371 121.0648 121.2945 118.9008 120.6072 120.4902 118.8011 118.9651 122.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 3 3 4 4 13 13 16 16 13 13 15 15 1 1 14 14 14 14 38 38 15 15 39 39 16 16 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 20 21 7 20 21 8 22 23 8 22 23 3 14 3 14 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 1 17 1 17 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 17 81.7592 -41.8302 -157.2822 -98.8697 137.5408 22.0889 75.8937 -46.4312 -161.6531 -103.431 134.2442 19.0222 -1.7825 177.0936 177.5447 -3.5793 48.2499 -77.3417 165.4685 171.0747 45.4831 -71.7067 -72.3949 162.0135 44.8237 48.3134 -77.5009 165.6834 169.8953 44.081 -72.7347 -74.9096 159.276 42.4603 165.3233 45.2447 -74.0678 -68.8396 171.0818 51.7692 49.2403 -70.8383 169.8492 56.3341 -63.8652 176.1123 -69.4234 170.3773 50.3548 172.4441 52.2448 -67.7777 178.3677 58.3362 -61.749 -55.4862 -175.5177 64.397 62.2203 -57.8111 -177.8964 59.2847 -60.9531 178.8208 -66.9364 172.8258 52.5997 175.1138 54.876 -65.3501 -69.0267 105.7206 112.0952 -73.1575 -2.8399 176.7141 -177.6739 1.8801 -176.4127 3.0901 -1.6441 177.8587 178.6583 -0.652 -0.8964 179.7933 0.4682 179.9845 -179.0336 0.4827 179.8698 -0.3278 -0.8216 178.9808 -179.6611 0.5368 0.822 -178.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 12051 LenP2D= 37936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00242 0.00292 0.00361 0.00382 0.00397 0.00502 0.00823 0.01099 0.01590 0.01759 0.02058 0.02081 0.02107 0.02119 0.02124 0.02127 0.02129 0.02194 0.03092 0.03239 0.03248 0.04692 0.04748 0.04860 0.04976 0.05014 0.05286 0.05310 0.05408 0.05438 0.05456 0.05495 0.05532 0.05592 0.05595 0.05650 0.05750 0.06329 0.09747 0.10191 0.13097 0.13361 0.15164 0.15711 0.15764 0.15963 0.15989 0.16000 0.16000 0.16001 0.16004 0.16008 0.16011 0.16017 0.16029 0.16069 0.16106 0.17702 0.17868 0.18625 0.19821 0.20273 0.22227 0.23995 0.24202 0.24395 0.24646 0.24957 0.25025 0.25122 0.26393 0.27239 0.28375 0.29095 0.29223 0.29551 0.29712 0.30293 0.30376 0.31343 0.31546 0.31628 0.31980 0.31996 0.32302 0.32663 0.33467 0.33538 0.33593 0.33720 0.33915 0.34016 0.34172 0.34185 0.34204 0.34240 0.34287 0.34322 0.34352 0.34570 0.34598 0.34767 0.34975 0.40298 0.41706 0.41769 0.43110 0.45567 0.45914 0.46104 0.47441 0.49011 0.88607 RFO step: Lambda=-4.45379966D-08. 1 2 0.00113156 0.00000030 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.43539 3.43869 2.40419 2.81819 2.81182 2.63623 2.94442 2.08309 2.08734 2.95247 2.08799 2.08484 2.92162 2.92505 2.10169 2.91816 2.92335 2.10259 2.09025 2.08436 2.09040 2.09148 2.09195 2.08938 2.08927 2.08895 2.08798 2.08871 2.09142 2.08945 2.86843 2.67391 2.68636 2.66392 2.66435 2.07057 2.65926 2.06452 2.66066 2.06562 2.06553 2.03791 2.17326 2.00848 1.88616 1.87194 1.90018 1.89994 1.89433 2.04274 1.87447 1.89705 1.89512 1.87531 1.87280 1.97190 1.97382 1.81898 1.93389 1.88007 1.87660 1.96516 1.99591 1.80824 1.93069 1.88163 1.87222 1.92611 1.94654 1.93783 1.90060 1.87835 1.87216 1.93936 1.95261 1.92667 1.88998 1.87167 1.88062 1.92695 1.95029 1.94284 1.88224 1.87594 1.88273 1.94279 1.95453 1.91920 1.89380 1.87165 1.87886 2.13641 2.07558 2.06656 2.15086 2.07567 2.04484 2.11104 2.03644 2.13565 2.13072 2.07167 2.08054 2.06324 2.10554 2.11439 2.06490 2.11093 2.10733 2.07325 2.08318 2.12674 1.66676 -0.46067 -2.49991 -1.59135 2.56441 0.52517 1.46213 -0.67303 -2.69394 -1.55315 2.59488 0.57396 -0.13080 2.90633 2.88630 -0.35975 1.07524 -1.13930 3.11116 -3.08811 0.98053 -1.05219 -1.02598 3.04266 1.00994 1.11672 -1.10653 -3.13834 -3.04204 1.01791 -1.01391 -1.02167 3.03828 1.00647 3.02948 0.91449 -1.17243 -1.01818 -3.13316 1.06310 1.03006 -1.08493 3.11133 1.18515 -0.92965 -3.02376 -1.04934 3.11905 1.02494 -3.09970 1.06869 -1.02542 3.05212 0.95730 -1.14903 -0.97369 -3.06852 1.10834 1.06841 -1.02642 -3.13275 1.23053 -0.89294 -2.98105 -1.01027 -3.13373 1.06134 -3.05816 1.10156 -0.98655 -0.96036 2.01188 2.28198 -1.02896 -0.15225 3.00181 -3.12728 0.02679 -2.99738 0.11972 -0.01490 3.10219 3.13335 -0.00190 -0.02021 3.12772 -0.00292 3.13184 -3.11990 0.01487 -3.13555 0.00100 -0.00034 3.13621 -3.13648 0.01018 0.01192 -3.12460 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00008 0.00005 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00003 0.00002 -0.00006 0.00007 0.00001 0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00017 -0.00008 -0.00004 0.00002 -0.00005 -0.00004 -0.00012 0.00005 0.00003 -0.00001 0.00004 0.00003 0.00004 0.00015 -0.00006 -0.00004 -0.00007 -0.00004 -0.00003 -0.00011 0.00008 -0.00006 0.00004 0.00011 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00000 0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00042 -0.00050 -0.00039 -0.00046 -0.00054 -0.00043 0.00026 0.00032 0.00025 0.00030 0.00036 0.00029 0.00069 0.00083 0.00065 0.00079 0.00035 0.00023 0.00025 0.00038 0.00027 0.00029 0.00032 0.00020 0.00022 -0.00015 0.00005 -0.00007 -0.00019 0.00002 -0.00011 -0.00014 0.00007 -0.00006 -0.00016 -0.00018 -0.00018 0.00005 0.00003 0.00003 -0.00007 -0.00008 -0.00008 0.00026 0.00021 0.00023 0.00011 0.00006 0.00008 0.00023 0.00019 0.00021 0.00000 0.00000 -0.00002 -0.00023 -0.00023 -0.00025 -0.00011 -0.00011 -0.00013 -0.00098 -0.00095 -0.00095 -0.00079 -0.00077 -0.00077 -0.00087 -0.00085 -0.00085 0.00002 0.00011 -0.00012 -0.00003 0.00011 0.00007 0.00003 -0.00002 -0.00007 -0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 3.43537 3.43864 2.40418 2.81821 2.81184 2.63617 2.94449 2.08311 2.08735 2.95238 2.08798 2.08485 2.92162 2.92505 2.10170 2.91817 2.92331 2.10261 2.09023 2.08437 2.09040 2.09148 2.09195 2.08938 2.08927 2.08896 2.08798 2.08872 2.09140 2.08943 2.86844 2.67390 2.68632 2.66390 2.66435 2.07056 2.65925 2.06452 2.66066 2.06562 2.06550 2.03794 2.17325 2.00866 1.88609 1.87190 1.90020 1.89990 1.89429 2.04262 1.87451 1.89708 1.89510 1.87535 1.87283 1.97194 1.97397 1.81891 1.93385 1.88001 1.87656 1.96513 1.99580 1.80831 1.93063 1.88167 1.87233 1.92612 1.94657 1.93784 1.90060 1.87833 1.87214 1.93936 1.95264 1.92665 1.89001 1.87167 1.88060 1.92693 1.95030 1.94285 1.88225 1.87593 1.88274 1.94271 1.95455 1.91920 1.89380 1.87171 1.87885 2.13644 2.07558 2.06655 2.15081 2.07572 2.04486 2.11099 2.03648 2.13565 2.13070 2.07172 2.08052 2.06323 2.10554 2.11439 2.06492 2.11093 2.10732 2.07326 2.08319 2.12672 1.66634 -0.46117 -2.50030 -1.59181 2.56387 0.52473 1.46238 -0.67271 -2.69370 -1.55286 2.59524 0.57425 -0.13011 2.90717 2.88694 -0.35896 1.07559 -1.13907 3.11141 -3.08772 0.98080 -1.05191 -1.02566 3.04286 1.01016 1.11656 -1.10647 -3.13841 -3.04223 1.01792 -1.01401 -1.02181 3.03834 1.00641 3.02932 0.91432 -1.17261 -1.01813 -3.13313 1.06313 1.02999 -1.08501 3.11125 1.18540 -0.92944 -3.02352 -1.04924 3.11911 1.02502 -3.09947 1.06888 -1.02521 3.05212 0.95730 -1.14906 -0.97393 -3.06875 1.10808 1.06830 -1.02652 -3.13288 1.22955 -0.89389 -2.98200 -1.01106 -3.13450 1.06057 -3.05903 1.10071 -0.98740 -0.96033 2.01199 2.28187 -1.02900 -0.15214 3.00188 -3.12725 0.02677 -2.99744 0.11970 -0.01490 3.10225 3.13333 -0.00192 -0.02019 3.12775 -0.00292 3.13187 -3.11995 0.01484 -3.13556 0.00099 -0.00034 3.13620 -3.13650 0.01017 0.01189 -3.12462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005283 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.966766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 15 19 13 5 6 13 7 20 21 8 22 23 9 10 24 11 12 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 17 18 38 19 39 19 40 1.8179 1.8197 1.2722 1.4913 1.488 1.395 1.5581 1.1023 1.1046 1.5624 1.1049 1.1033 1.5461 1.5479 1.1122 1.5442 1.547 1.1126 1.1061 1.103 1.1062 1.1068 1.107 1.1057 1.1056 1.1054 1.1049 1.1053 1.1067 1.1057 1.5179 1.415 1.4216 1.4097 1.4099 1.0957 1.4072 1.0925 1.408 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 8 8 8 35 35 36 3 3 4 13 13 15 1 1 14 14 14 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 13 13 7 20 21 20 21 21 8 22 23 22 23 23 9 10 24 10 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 14 14 15 16 16 14 17 17 18 38 38 19 39 39 19 40 40 17 18 18 118.3464 116.7638 124.5185 115.0775 108.0693 107.2543 108.8723 108.8587 108.5371 117.0403 107.399 108.6929 108.5822 107.4472 107.3034 112.9814 113.0915 104.2197 110.8035 107.7203 107.5215 112.5955 114.3574 103.6043 110.6202 107.8095 107.2704 110.3581 111.5286 111.0296 108.8965 107.6214 107.2669 111.1174 111.8761 110.3903 108.2881 107.2388 107.7515 110.4063 111.7434 111.3166 107.8446 107.4833 107.8726 111.3135 111.9861 109.9622 108.5065 107.2376 107.651 122.4074 118.9218 118.4054 123.2353 118.9273 117.1609 120.9536 116.6794 122.3635 122.0812 118.6981 119.2061 118.2148 120.6383 121.1459 118.3101 120.9475 120.7412 118.7886 119.3576 121.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 3 3 4 4 13 13 16 16 13 13 15 15 1 1 14 14 14 14 38 38 15 15 39 39 16 16 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 20 21 7 20 21 8 22 23 8 22 23 3 14 3 14 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 1 17 1 17 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 95.4981 -26.3943 -143.2343 -91.1778 146.9299 30.0898 83.7736 -38.5616 -154.3516 -88.9891 148.6757 32.8856 -7.4941 166.5207 165.3727 -20.6124 61.607 -65.2773 178.2563 -176.9354 56.1803 -60.2862 -58.7842 174.3315 57.8651 63.9831 -63.3993 -179.8135 -174.2959 58.3217 -58.0925 -58.5372 174.0805 57.6663 173.5763 52.3966 -67.1754 -58.3372 -179.5168 60.9112 59.0179 -62.1617 178.2663 67.9038 -53.2648 -173.2485 -60.123 178.7084 58.7248 -177.5998 61.2316 -58.7521 174.8738 54.8493 -65.8347 -55.7885 -175.813 63.503 61.2151 -58.8094 -179.4934 70.504 -51.1615 -170.8017 -57.884 -179.5495 60.8104 -175.2196 63.1149 -56.5253 -55.0244 115.2724 130.7479 -58.9553 -8.7235 171.9912 -179.1798 1.5349 -171.7371 6.8593 -0.8539 177.7425 179.5279 -0.1088 -1.1581 179.2052 -0.1675 179.4415 -178.757 0.852 -179.6541 0.057 -0.0193 179.6918 -179.7073 0.5832 0.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372811 0.000000 3.192943 6.671213 0.000000 3.863505 6.826791 2.275301 0.000000 4.821881 8.280342 2.720836 1.488381 0.000000 4.448490 6.614091 3.649072 1.481298 2.545605 0.000000 6.165232 9.012291 3.575775 2.551686 1.549830 3.336340 0.000000 4.526152 7.147086 4.577338 2.565280 3.301430 1.553104 4.366582 0.000000 6.243907 8.460684 3.306243 2.954063 2.548830 3.856879 1.530288 5.198561 0.000000 7.083249 9.432390 4.844886 3.236669 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2.525679 4.039506 4.985921 4.865534 6.350994 6.254427 6.864715 1.791479 0.000000 5.906873 7.616609 4.427006 2.101920 2.655748 1.104916 3.213182 2.182221 4.216896 2.767398 3.519949 2.836889 3.362977 3.899214 5.078917 3.927139 6.030187 5.087309 6.008650 2.501013 3.679231 0.000000 4.685544 5.901303 3.972030 2.117404 3.433411 1.103250 4.181172 2.166059 4.684190 4.036358 2.785063 3.528646 2.706222 2.556641 3.585841 2.532717 4.359103 3.536200 4.313235 3.661489 4.201930 1.778521 0.000000 7.199368 9.959218 4.198957 3.459223 2.125086 4.376109 1.112167 5.342158 2.161924 2.160874 6.310681 5.041593 4.238792 5.582686 6.811942 5.883138 8.042440 7.257719 8.209234 2.433573 2.417629 4.037109 5.173736 0.000000 5.653555 7.595017 5.495470 3.470591 4.310784 2.120564 5.371322 1.112644 6.359200 5.140426 2.161857 2.157103 4.374904 4.517710 5.157564 4.835498 5.949593 5.677852 6.162164 3.901880 5.028599 2.409332 2.388134 6.078819 0.000000 7.400084 9.055857 4.252956 4.170402 3.540769 5.201690 2.191717 6.573086 1.106114 2.783377 7.356700 6.793574 4.396928 5.343656 6.610765 5.231028 7.592026 6.400125 7.475718 4.350791 3.793157 4.968474 5.556369 2.493331 7.238532 0.000000 5.976763 8.524395 2.733704 3.406204 2.804200 4.769862 2.204191 5.953427 1.102998 3.516882 6.436756 6.142621 3.273084 4.430734 5.511986 4.768416 6.642583 6.023480 6.835959 3.805490 2.581560 4.892074 5.200181 2.530003 6.818598 1.797314 0.000000 5.869526 7.327994 2.988747 2.900054 2.912744 3.943914 2.200313 5.391438 1.106191 2.814419 5.985675 5.944672 2.873317 3.604335 4.895746 3.459890 5.830486 4.663592 5.707812 3.904687 3.269423 3.981080 4.086867 3.095229 6.058150 1.785487 1.778928 0.000000 7.005300 8.080627 4.631873 2.951866 2.923840 3.020985 2.203462 4.435379 2.810111 1.106765 5.592947 4.896706 3.897779 4.530548 5.935359 4.140977 6.818109 5.303008 6.525900 3.250650 3.925705 2.336506 3.306841 3.095766 4.728146 3.142057 3.828808 2.624742 0.000000 7.755496 9.602389 5.329160 3.481717 2.821452 3.469103 2.213209 4.442251 3.522799 1.107014 5.814818 4.323740 4.724922 5.681128 7.017320 5.611142 8.066944 6.860118 7.973316 2.575184 3.810702 2.569810 4.178303 2.529680 4.746181 3.802542 4.385273 3.839846 1.794251 0.000000 8.303958 9.663589 5.502704 4.200773 3.542809 4.553111 2.193381 5.825180 2.787283 1.105652 7.040125 5.909960 5.106247 5.991378 7.393508 5.695919 8.356037 6.872431 8.104636 3.779728 4.351552 3.808250 5.021146 2.490386 6.188034 2.566032 3.804035 3.155662 1.781205 1.787260 0.000000 4.328340 7.561118 5.357516 4.214609 5.098018 3.540170 6.532937 2.190329 7.330374 6.837555 1.105593 2.757934 4.536786 4.607863 4.603127 5.482340 5.430449 6.213596 6.165405 4.823464 5.325220 4.349080 3.770477 7.147321 2.508344 8.372562 7.429353 7.059254 6.541467 6.586629 7.941811 0.000000 3.456537 5.838022 4.542412 3.492291 4.769786 2.820037 6.027810 2.207108 6.537187 6.270866 1.105422 3.515472 3.530615 3.130791 3.126988 3.852258 3.820760 4.451989 4.412040 4.833081 5.103378 3.804745 2.569094 6.856665 2.512456 7.564686 6.702400 6.030597 5.742159 6.265440 7.335705 1.786985 0.000000 2.954811 6.974396 3.626122 2.950690 3.864794 2.899586 5.340732 2.201354 5.925177 5.955777 1.104912 2.833637 2.964551 3.278094 3.351067 4.425207 4.490494 5.358257 5.357597 3.900108 3.886726 3.906221 3.229573 5.974960 3.096613 7.012780 5.871157 5.675048 5.719353 5.939492 7.039293 1.782459 1.786753 0.000000 5.294718 9.164293 4.432435 3.041009 2.939468 2.971856 4.370740 2.204035 5.522704 4.894033 2.789187 1.105299 3.927574 4.933492 5.561115 5.829731 6.817673 7.047207 7.451802 2.255734 3.110122 3.334677 3.953700 4.623136 3.092511 6.471967 5.600156 5.702599 5.088030 4.495515 5.939155 3.077565 3.830107 2.630888 0.000000 6.606621 9.574988 5.488483 3.481990 3.338525 2.834873 4.354740 2.213573 5.735186 4.293655 3.519111 1.106730 4.731857 5.597867 6.459856 6.116338 7.585182 7.296773 7.933410 2.388439 3.984095 2.613819 3.815464 4.629497 2.539190 6.520588 6.130560 5.893310 4.463822 3.577512 5.286099 3.790263 4.386770 3.847463 1.795298 0.000000 6.155102 9.518443 5.923504 4.255125 4.449965 3.553173 5.758012 2.187137 6.982981 5.903551 2.792181 1.105687 5.188243 5.843223 6.342112 6.585103 7.400986 7.621604 7.962748 3.666801 4.821739 3.795256 4.332198 6.076972 2.464722 7.894835 7.205256 7.035281 5.941188 5.302704 6.949945 2.550357 3.790510 3.205353 1.780040 1.785915 0.000000 4.989944 4.960714 3.640729 2.909579 4.030999 3.078404 4.107801 4.474863 3.771527 4.073634 4.820685 5.659030 2.710343 2.171930 3.413741 1.095697 3.915138 2.167031 3.412575 4.775179 4.634665 3.420267 2.433263 5.214520 4.818423 4.446967 4.312831 2.761124 3.173976 4.774851 4.712574 5.896567 4.401690 4.874414 5.793406 5.837021 6.591748 0.000000 2.865613 2.924001 5.151999 5.819861 7.159879 5.981299 8.039257 6.244569 7.663806 8.573732 5.183951 7.518199 4.756567 3.460944 2.179554 3.912144 1.092496 3.451642 2.182690 7.805397 7.143174 6.980898 5.304996 8.975955 6.656421 8.580253 7.526900 6.840024 7.881315 9.074096 9.410666 5.789246 4.331516 4.963208 7.453366 8.340849 7.964272 5.007608 0.000000 5.726745 2.931037 5.541086 5.203143 6.475869 5.075279 6.604356 6.150376 6.101829 6.453994 6.117582 7.574895 4.711836 3.467657 3.910095 2.183520 3.449281 1.093079 2.179571 7.176769 6.996187 5.503920 4.089775 7.707521 6.233416 6.643409 6.542157 5.013706 5.449305 7.111871 6.975832 7.055613 5.300312 6.312778 7.831016 7.882799 8.334751 2.506792 4.353478 0.000000 0.4203595 0.1812633 0.1634940 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= 238 238 239 240 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 11997 LenP2D= 37614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.65167685992 -1632.58031550159 0.071361358326 -1632.89037046264 -0.310054961046 -1631.21497747863 1.675392984006 -1632.98027368399 -1.765296205362 -1633.11656604398 -0.136292359989 -1633.13476363480 -0.018197590816 -1633.13678133983 -0.002017705026 -1633.13728907092 -0.000507731091 -1633.13733826672 -0.000049195804 -1633.13732375674 0.000014509977 -1633.13732396674 -0.000000210001 -1633.13732344808 0.000000518659 -1633.13732624685 -0.000002798766 -1633.13732658059 -0.000000333737 -1633.13732658460 -0.000000004010 -1633.13732658543 -0.000000000831 -1633.13732658545 -0.000000000023 -1633.13732658545 0.000000000000 -1633.13732659 19 1.627858752481e+03 -7.396524742977e+03 2.359571595136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. 8.51476924e-01 3.37665298e-02 1.46683034e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010390489 0.033489307 -0.033463160 -0.043209964 0.003962242 0.016391074 0.000800507 -0.019935343 -0.066919229 0.003699052 0.001116634 0.009565450 0.003998548 0.007135742 -0.013147035 -0.002899942 -0.005964675 0.010141459 0.007062727 0.001506153 -0.005450078 -0.001706061 0.000439924 0.009178295 -0.003729400 -0.001873965 -0.008717459 0.002271393 -0.002905392 0.003935381 -0.001924349 0.001836394 -0.001575128 0.005392552 0.003673993 -0.001903972 0.005552271 0.012375635 0.050859014 0.009907912 -0.000119018 0.000567837 -0.011958410 -0.019489715 0.018375929 0.002380734 -0.004723485 0.002539203 -0.001563546 0.003041534 -0.002344854 -0.000782335 -0.007869208 0.004549327 0.022343027 -0.002327632 -0.007735035 -0.006435756 -0.011776518 -0.004268236 -0.003156217 -0.000868280 0.010007845 -0.009750489 0.009840397 -0.004075699 0.004231929 0.000644956 -0.005214057 -0.005225127 0.001756332 0.003874572 0.002244082 -0.002378205 -0.005694116 0.004276349 -0.006040533 0.001364324 -0.000499142 -0.000078073 -0.002415354 -0.004674250 0.000663670 0.006655029 0.001780952 -0.004478235 0.001495894 0.005425698 0.005679044 0.000913858 0.002593647 -0.006351905 0.001127487 0.002000300 0.006012898 0.002730023 -0.005223227 -0.000476738 0.000890801 0.001774109 -0.001637656 -0.003296735 0.001195923 0.005848830 0.002347070 0.003603307 -0.004725441 0.005145397 0.000548902 0.006569886 0.001527745 0.001426760 -0.001264284 0.000790853 -0.000635901 0.000862271 -0.000177591 -0.001527052 -0.001171543 0.001423871 0.066919229 0.011480536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1633.16372872456 -1633.16373835489 -0.000009630330 -1633.16373832957 0.000000025323 -1633.16373836918 -0.000000039613 -1633.16373837953 -0.000000010350 -1633.16373838113 -0.000000001605 -1633.16373838128 -0.000000000150 -1633.16373838139 -0.000000000106 -1633.16373838 8 1.626853780720e+03 -7.327041005191e+03 2.325461344998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -100.715723 -100.710339 -18.734287 -14.036408 -10.004859 -9.986394 -9.986154 -9.946238 -9.940265 -9.940173 -9.939116 -9.936838 -9.927413 -9.915256 -9.909772 -9.890915 -9.889913 -9.883204 -9.876882 -9.194708 -9.189292 -7.020567 -7.015295 -7.006725 -7.006303 -7.001410 -7.000619 -0.948119 -0.854286 -0.835498 -0.799397 -0.764270 -0.735224 -0.722439 -0.702627 -0.688311 -0.644715 -0.629101 -0.617654 -0.613600 -0.580632 -0.566770 -0.534654 -0.520244 -0.497209 -0.465584 -0.454551 -0.447581 -0.439288 -0.421382 -0.413119 -0.406831 -0.404108 -0.394088 -0.391631 -0.379553 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-0.02917 -0.20165 0.12855 -0.04537 -0.08237 0.05333 -0.05280 -0.12574 -0.05224 0.01140 0.01307 -0.02163 -0.01937 0.02681 0.00167 -0.03147 -0.01856 0.07878 -0.01241 0.00264 -0.04030 0.02816 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 38 H 1S 2S 39 H 1S 2S 40 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22400 0.97496 1.00957 1.09272 0.93030 1.80264 1.79260 1.79203 0.22705 0.22813 0.22824 0.92471 0.79382 0.78563 0.93824 0.76814 0.76184 0.74384 1.22401 0.97467 1.01027 1.08987 0.92711 1.78363 1.80297 1.80083 0.22875 0.22745 0.22766 0.68053 0.92448 0.89672 0.59407 0.97024 0.93237 1.13253 0.85914 0.97197 0.88006 1.30464 1.03788 1.02866 0.43602 0.37468 0.22579 1.15924 0.83103 0.81938 0.72053 0.95933 1.11999 0.98156 0.07154 0.39907 0.07414 1.17432 0.81415 0.73116 0.66115 0.78183 0.89723 0.95343 0.10313 0.09677 0.20603 1.17434 0.81412 0.73012 0.68375 0.96503 0.88506 0.77834 0.21438 0.09379 0.09376 1.17437 0.81416 0.72744 0.54037 0.89468 0.84298 0.85979 0.11451 0.02350 0.01986 1.17437 0.81415 0.72652 0.53980 0.85732 0.83972 0.90124 0.01191 0.02266 0.11550 1.17425 0.81431 0.72490 0.69765 0.89350 0.89180 0.91991 0.16664 0.18186 0.22345 1.17427 0.81433 0.72507 0.69411 0.91280 0.91541 0.87198 0.22584 0.23161 0.14214 1.17424 0.81433 0.72358 0.70299 0.89289 0.90088 0.91493 0.16698 0.19376 0.20331 1.17426 0.81433 0.72451 0.69964 0.87149 0.91511 0.91726 0.14311 0.22920 0.22390 1.17449 0.81399 0.78378 0.27044 0.88283 0.76248 0.85327 0.08709 0.19564 0.04946 1.17433 0.81385 0.75413 0.40531 0.90204 0.85604 0.84988 -0.10054 -0.11845 -0.00107 1.17448 0.81380 0.74071 0.75554 0.93323 0.80944 0.79082 0.09496 0.11085 0.09830 1.17439 0.81398 0.75370 0.54977 0.92364 0.85635 0.83032 0.10871 0.17138 0.16176 1.17435 0.81402 0.75089 0.52563 0.91365 0.86900 0.84534 0.08644 0.13777 0.10787 1.17436 0.81408 0.75204 0.52184 0.89977 0.86371 0.85867 -0.00390 0.15672 0.20358 1.17451 0.81399 0.75127 0.65250 0.76987 0.89542 0.86690 -0.03516 0.09001 0.11770 0.51900 0.25423 0.50835 0.23105 0.51696 0.25302 0.51590 0.24547 0.51486 0.28963 0.51507 0.29153 0.51142 0.28229 0.50913 0.24579 0.51191 0.28328 0.51162 0.28012 0.51171 0.28302 0.51059 0.26948 0.51056 0.27705 0.51187 0.27311 0.50869 0.26175 0.51124 0.26143 0.51177 0.28508 0.51062 0.27005 0.51335 0.22800 0.50686 0.20899 0.51069 0.22708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.018474 -0.039478 -0.251379 -0.135803 -0.419214 -0.432692 -0.011663 -0.003174 -0.688263 -0.707559 -0.687894 -0.712805 0.126532 0.464471 -0.322132 -0.343990 -0.224960 -0.240878 -0.097007 0.226768 0.260600 0.230017 0.238627 0.195512 0.193402 0.206293 0.245078 0.204803 0.208254 0.205264 0.219926 0.212393 0.215027 0.229560 0.227331 0.203151 0.219334 0.258646 0.284146 0.262233 0.00000 1.05497871e+00 -2.78085411e-02 1.65455496e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6815 -0.0707 4.2055 4.9881 -127.5575 -125.5900 -136.8824 -0.7181 2.2229 -2.1867 2.4525 4.4200 -6.8725 -0.7181 2.2229 -2.1867 166.2115 -34.0505 35.3900 41.5912 -7.1338 -10.0083 39.2688 -9.0436 11.6587 10.3531 -6212.6791 -2186.0047 -1316.1038 124.8512 74.1819 210.3535 23.9183 9.8780 11.8386 -1350.9003 -1222.9777 -574.3348 -8.1472 -3.6558 87.8274 0 -1633.1637384 7.031E-9 1.073E-5 1.8233414,3.2861607,-5.1095022,-0.5339214,1.6526922,-1.625778 C01 [X(C15H21Cl2N1O1)] 1.0549787 -0.0278085 1.654555 @ 0.000006026 -0.000013010 0.000008901 0.000023011 -0.000002681 -0.000025293 0.000003170 0.000001594 0.000014380 -0.000031477 0.000023482 -0.000018043 0.000001593 0.000012652 -0.000000682 -0.000002422 -0.000008692 -0.000006652 -0.000000155 0.000007881 0.000011013 0.000011012 -0.000019174 0.000014147 0.000030428 -0.000015553 0.000002682 0.000003568 -0.000008824 0.000014209 -0.000008625 -0.000002790 -0.000009111 -0.000004432 0.000002092 0.000004633 0.000024930 0.000011702 -0.000009449 -0.000010938 -0.000012498 0.000020054 -0.000008859 0.000016499 -0.000016514 0.000015952 0.000016225 -0.000022958 0.000019524 -0.000010180 -0.000004370 0.000002426 -0.000000530 -0.000014828 -0.000027205 0.000000741 -0.000006783 -0.000004599 0.000008056 0.000005320 0.000010217 0.000005329 -0.000000448 -0.000002906 0.000005280 0.000007166 -0.000013375 -0.000001519 0.000005255 0.000008797 -0.000005568 0.000004587 -0.000012134 -0.000002749 0.000018190 0.000000163 0.000014840 -0.000000710 0.000004110 0.000000357 -0.000002426 0.000001039 -0.000002653 0.000000085 -0.000002365 -0.000000777 -0.000003779 -0.000007886 -0.000006330 0.000003020 0.000000307 0.000002778 0.000000935 0.000001520 -0.000003299 0.000003337 -0.000001549 -0.000000477 0.000000149 0.000001696 -0.000001552 0.000002256 -0.000002296 -0.000011130 0.000006554 -0.000009945 0.000011107 0.000006630 -0.000012182 -0.000005994 0.000013269 -0.000004320 0.000000129 -0.000000731 -0.000000279 -0.000000291 -0.000011870 -0.000001543 -0.000004473 -0.000012126 281.07259999999985 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000221461 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21147.inp" -scrdir="/scratch/" chk=000221461-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 000221461 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000101 0.109851 0.027225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.5621561193 248 564 248 80 80 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522757 0.000000 3.253229 6.796371 0.000000 4.275034 6.996990 2.338184 0.000000 5.303980 8.404388 2.764889 1.491320 0.000000 4.825797 6.886799 3.705642 1.487952 2.558361 0.000000 6.478637 8.890771 3.542909 2.573229 1.558120 3.497133 0.000000 4.856590 7.496700 4.512755 2.601684 3.421937 1.562379 4.662555 0.000000 6.344545 8.367421 3.201020 3.134886 2.588258 4.290078 1.546054 5.619629 0.000000 7.370300 9.012293 4.726265 3.173001 2.591416 3.479564 1.547871 4.729362 2.546777 0.000000 3.714793 6.860469 4.386850 3.186302 4.218834 2.584503 5.609462 1.544225 6.311862 5.941699 0.000000 5.694315 8.979113 5.015415 3.216530 3.371951 2.613003 4.666660 1.546970 5.884630 4.847185 2.541718 0.000000 3.202239 6.160961 1.272243 1.395034 2.458425 2.551990 3.367984 3.483385 3.320338 4.206867 3.476450 4.259447 0.000000 2.820129 4.652520 2.406351 2.502962 3.845794 2.997473 4.601686 3.868944 4.371883 5.134892 3.555790 5.038269 1.517909 0.000000 1.817930 4.092773 3.096832 3.680557 4.985121 4.066751 5.895938 4.534938 5.627379 6.520044 3.728715 5.715314 2.580800 1.414973 0.000000 4.119133 4.099592 3.453686 3.116256 4.428629 3.295831 4.801551 4.445443 4.443912 4.974308 4.430506 5.741280 2.532258 1.421560 2.420623 0.000000 2.755609 2.785289 4.404728 4.905190 6.274452 5.074607 7.068272 5.528221 6.692077 7.538297 4.667779 6.847624 3.877208 2.474834 1.409684 2.819654 0.000000 4.633980 2.793866 4.662436 4.491997 5.835217 4.476180 6.168061 5.461770 5.710912 6.226921 5.262072 6.876592 3.843178 2.477440 2.817108 1.409914 2.460458 0.000000 4.069871 1.819677 5.023172 5.205785 6.605014 5.218951 7.157000 5.911072 6.701210 7.386997 5.337204 7.341033 4.342360 2.832867 2.417273 2.419307 1.407219 1.407958 0.000000 5.872329 9.087791 3.715902 2.111619 1.102326 2.608569 2.180363 3.084114 3.524320 2.796668 4.107311 2.619073 3.300918 4.595520 5.669298 5.177798 6.952996 6.554184 7.306617 0.000000 4.984416 8.682585 2.328753 2.102694 1.104572 3.379149 2.181841 4.018427 2.814369 3.527565 4.500735 3.836898 2.525680 4.039506 4.985922 4.865534 6.350994 6.254428 6.864715 1.791480 0.000000 5.906874 7.616609 4.427007 2.101920 2.655748 1.104917 3.213182 2.182222 4.216896 2.767397 3.519950 2.836889 3.362978 3.899215 5.078918 3.927140 6.030188 5.087310 6.008650 2.501013 3.679231 0.000000 4.685544 5.901302 3.972030 2.117404 3.433411 1.103249 4.181172 2.166058 4.684190 4.036358 2.785063 3.528645 2.706222 2.556641 3.585841 2.532717 4.359103 3.536200 4.313235 3.661489 4.201930 1.778522 0.000000 7.199367 9.959216 4.198957 3.459222 2.125086 4.376109 1.112167 5.342156 2.161924 2.160874 6.310680 5.041593 4.238792 5.582685 6.811942 5.883138 8.042439 7.257719 8.209234 2.433573 2.417629 4.037108 5.173736 0.000000 5.653555 7.595017 5.495470 3.470591 4.310785 2.120563 5.371322 1.112645 6.359200 5.140425 2.161857 2.157103 4.374905 4.517710 5.157565 4.835499 5.949593 5.677853 6.162165 3.901880 5.028599 2.409333 2.388134 6.078819 0.000000 7.400084 9.055856 4.252956 4.170402 3.540769 5.201691 2.191717 6.573086 1.106114 2.783378 7.356700 6.793574 4.396928 5.343656 6.610766 5.231027 7.592025 6.400125 7.475718 4.350791 3.793157 4.968474 5.556369 2.493332 7.238532 0.000000 5.976763 8.524394 2.733704 3.406203 2.804200 4.769863 2.204190 5.953426 1.102997 3.516882 6.436756 6.142620 3.273084 4.430734 5.511986 4.768415 6.642582 6.023480 6.835958 3.805490 2.581560 4.892074 5.200180 2.530003 6.818598 1.797313 0.000000 5.869526 7.327993 2.988747 2.900054 2.912744 3.943915 2.200313 5.391437 1.106191 2.814420 5.985675 5.944671 2.873317 3.604335 4.895746 3.459890 5.830485 4.663592 5.707812 3.904687 3.269423 3.981080 4.086866 3.095228 6.058150 1.785487 1.778928 0.000000 7.005300 8.080626 4.631873 2.951866 2.923841 3.020986 2.203462 4.435379 2.810111 1.106765 5.592947 4.896707 3.897779 4.530548 5.935359 4.140976 6.818109 5.303008 6.525900 3.250650 3.925704 2.336506 3.306841 3.095765 4.728147 3.142056 3.828807 2.624741 0.000000 7.755496 9.602388 5.329160 3.481717 2.821453 3.469103 2.213210 4.442250 3.522799 1.107014 5.814817 4.323740 4.724922 5.681128 7.017320 5.611142 8.066944 6.860118 7.973316 2.575184 3.810702 2.569809 4.178302 2.529680 4.746181 3.802542 4.385272 3.839846 1.794251 0.000000 8.303957 9.663587 5.502704 4.200773 3.542809 4.553111 2.193381 5.825179 2.787283 1.105652 7.040124 5.909960 5.106247 5.991377 7.393508 5.695918 8.356036 6.872431 8.104636 3.779728 4.351551 3.808249 5.021145 2.490385 6.188034 2.566031 3.804034 3.155662 1.781204 1.787260 0.000000 4.328340 7.561118 5.357516 4.214609 5.098018 3.540169 6.532937 2.190329 7.330374 6.837554 1.105593 2.757934 4.536786 4.607862 4.603128 5.482340 5.430449 6.213596 6.165405 4.823463 5.325220 4.349081 3.770476 7.147321 2.508344 8.372562 7.429352 7.059254 6.541467 6.586628 7.941810 0.000000 3.456537 5.838023 4.542413 3.492291 4.769785 2.820037 6.027810 2.207107 6.537187 6.270865 1.105422 3.515472 3.530615 3.130791 3.126989 3.852258 3.820761 4.451989 4.412041 4.833081 5.103378 3.804745 2.569093 6.856664 2.512456 7.564687 6.702400 6.030597 5.742160 6.265439 7.335704 1.786984 0.000000 2.954811 6.974395 3.626122 2.950690 3.864794 2.899586 5.340731 2.201354 5.925177 5.955777 1.104912 2.833636 2.964551 3.278093 3.351068 4.425208 4.490494 5.358257 5.357597 3.900108 3.886727 3.906221 3.229573 5.974960 3.096614 7.012780 5.871156 5.675047 5.719353 5.939492 7.039292 1.782459 1.786753 0.000000 5.294718 9.164293 4.432435 3.041009 2.939468 2.971856 4.370740 2.204035 5.522705 4.894033 2.789187 1.105299 3.927575 4.933492 5.561115 5.829732 6.817674 7.047207 7.451803 2.255734 3.110122 3.334678 3.953700 4.623136 3.092511 6.471968 5.600157 5.702599 5.088031 4.495515 5.939154 3.077565 3.830107 2.630888 0.000000 6.606621 9.574988 5.488483 3.481990 3.338525 2.834873 4.354740 2.213574 5.735186 4.293654 3.519111 1.106730 4.731857 5.597867 6.459856 6.116338 7.585182 7.296774 7.933410 2.388438 3.984095 2.613820 3.815464 4.629496 2.539190 6.520588 6.130560 5.893310 4.463823 3.577512 5.286099 3.790263 4.386770 3.847463 1.795298 0.000000 6.155102 9.518442 5.923503 4.255125 4.449965 3.553173 5.758012 2.187137 6.982981 5.903551 2.792180 1.105687 5.188243 5.843223 6.342112 6.585102 7.400986 7.621604 7.962748 3.666801 4.821740 3.795255 4.332197 6.076972 2.464721 7.894835 7.205255 7.035281 5.941188 5.302704 6.949945 2.550357 3.790510 3.205353 1.780039 1.785915 0.000000 4.989944 4.960713 3.640729 2.909578 4.030999 3.078403 4.107801 4.474862 3.771527 4.073634 4.820685 5.659029 2.710343 2.171930 3.413741 1.095696 3.915137 2.167032 3.412575 4.775178 4.634665 3.420267 2.433263 5.214519 4.818423 4.446967 4.312830 2.761124 3.173975 4.774850 4.712574 5.896567 4.401690 4.874414 5.793405 5.837021 6.591747 0.000000 2.865613 2.924001 5.151999 5.819862 7.159879 5.981300 8.039257 6.244569 7.663806 8.573733 5.183952 7.518199 4.756567 3.460944 2.179554 3.912145 1.092496 3.451642 2.182690 7.805397 7.143175 6.980899 5.304997 8.975955 6.656422 8.580253 7.526900 6.840024 7.881315 9.074096 9.410666 5.789247 4.331517 4.963209 7.453366 8.340849 7.964272 5.007609 0.000000 5.726746 2.931036 5.541087 5.203143 6.475870 5.075279 6.604356 6.150375 6.101829 6.453994 6.117582 7.574894 4.711836 3.467658 3.910095 2.183520 3.449281 1.093080 2.179571 7.176769 6.996188 5.503920 4.089775 7.707521 6.233416 6.643409 6.542157 5.013706 5.449305 7.111870 6.975832 7.055613 5.300312 6.312778 7.831016 7.882799 8.334750 2.506793 4.353478 0.000000 C15H21Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:9,10,11,12,18,16,17,5,6,7,8,19,14,15,13,2,1,4,3/E:(1,2,3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203594 0.1812633 0.1634940 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= 13530 NPrTT= 66163 LenC2= 11997 LenP2D= 37614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.70016426022 -1632.13343284684 0.566731413375 -1632.70112832730 -0.567695480454 -1632.02658859470 0.674539732602 -1633.13895638331 -1.112367788613 -1633.12834471375 0.010611669562 -1633.15645442908 -0.028109715331 -1633.16288716441 -0.006432735326 -1633.16342953846 -0.000542374053 -1633.16345852791 -0.000028989450 -1633.16371039124 -0.000251863331 -1633.16370832702 0.000002064221 -1633.16371144180 -0.000003114779 -1633.16371254559 -0.000001103791 -1633.16371289476 -0.000000349168 -1633.16371290608 -0.000000011324 -1633.16371290654 -0.000000000465 -1633.16371290659 -0.000000000043 -1633.16371290661 -0.000000000026 -1633.16371291 19 1.626854035978e+03 -7.327040924370e+03 2.325461019366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 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= 810000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.64D+02 8.48D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.47D+02 3.50D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.86D-01 1.10D-01. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.49D-04 3.44D-03. 69 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.84D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.41D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.73D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.018 -4.058 173.710 -9.003 18.534 158.732 395.478 -8.094 291.050 -24.039 65.595 321.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5382S Mon Dec 4 23:39:04 2017 -100.71572 -100.71034 -18.73429 -14.03642 -10.00486 -9.98640 -9.98616 -9.94624 -9.94026 -9.94018 -9.93912 -9.93685 -9.92744 -9.91525 -9.90978 -9.89092 -9.88991 -9.88320 -9.87688 -9.19471 -9.18929 -7.02057 -7.01530 -7.00673 -7.00630 -7.00141 -7.00062 -0.94812 -0.85429 -0.83550 -0.79940 -0.76427 -0.73523 -0.72244 -0.70263 -0.68831 -0.64472 -0.62910 -0.61766 -0.61360 -0.58063 -0.56677 -0.53466 -0.52025 -0.49721 -0.46558 -0.45455 -0.44758 -0.43929 -0.42138 -0.41312 -0.40683 -0.40411 -0.39409 -0.39164 -0.37956 -0.37802 -0.37295 -0.36392 -0.35474 -0.34336 -0.34142 -0.33949 -0.33297 -0.32905 -0.32320 -0.31845 -0.30666 -0.29883 -0.29683 -0.29546 -0.28929 -0.28672 -0.28202 -0.28167 -0.27210 -0.24396 -0.23351 -0.20449 -0.20279 -0.07548 -0.06663 -0.04208 -0.02260 -0.00143 0.06047 0.06474 0.07272 0.08381 0.09385 0.09447 0.09834 0.10813 0.11201 0.11983 0.12289 0.12941 0.13631 0.14035 0.14249 0.14821 0.15062 0.15328 0.16628 0.16746 0.17035 0.17508 0.17772 0.18811 0.18849 0.19615 0.20109 0.20293 0.21226 0.21707 0.22537 0.23770 0.24139 0.24619 0.25397 0.26487 0.26599 0.27735 0.28167 0.28374 0.29227 0.30708 0.31049 0.31729 0.32424 0.32966 0.33252 0.33392 0.33749 0.33930 0.35063 0.35529 0.35884 0.36963 0.37867 0.38305 0.39302 0.39833 0.39968 0.40378 0.41361 0.41904 0.42347 0.43605 0.44194 0.45469 0.46332 0.47102 0.47456 0.47820 0.49552 0.50223 0.51338 0.53676 0.54279 0.54866 0.56521 0.57428 0.57793 0.59860 0.60806 0.62691 0.63744 0.64509 0.67771 0.68471 0.70537 0.72114 0.73068 0.74193 0.75995 0.78441 0.79305 0.82351 0.84025 0.85737 0.86995 0.89742 0.90361 0.91178 0.92822 0.93786 0.95683 0.97249 0.98229 0.98956 1.00161 1.01078 1.02646 1.04145 1.06068 1.06978 1.10112 1.10545 1.11949 1.12569 1.13131 1.14206 1.15162 1.16293 1.16711 1.18479 1.18809 1.19933 1.24191 1.24827 1.27222 1.28300 1.29604 1.32586 1.36767 1.39455 1.43253 1.47745 1.55450 1.76236 5.86271 5.89193 5.89599 5.90041 5.90811 5.93686 8.77670 8.87537 22.26693 22.47942 22.48635 22.49885 22.55079 22.55618 22.60606 22.63062 22.63226 22.63348 22.65096 22.66281 22.68179 22.69661 22.76314 31.52269 41.58731 217.67358 217.78924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.018511 -0.039502 -0.251429 -0.135987 -0.419697 -0.431805 -0.011590 -0.003599 -0.688020 -0.707331 -0.687787 -0.712691 0.126696 0.464436 -0.322152 -0.343985 -0.225098 -0.240842 -0.096894 0.226821 0.260683 0.229800 0.238514 0.195504 0.193433 0.206244 0.245003 0.204734 0.208191 0.205207 0.219871 0.212369 0.215001 0.229528 0.227307 0.203123 0.219337 0.258702 0.284178 0.262240 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 Cl Cl O N C C C C C C C C C C C C C C C -0.018511 -0.039502 -0.251429 -0.135987 0.067807 0.036509 0.183913 0.189833 -0.032040 -0.074061 -0.030889 -0.062924 0.126696 0.464436 -0.322152 -0.085283 0.059079 0.021398 -0.096894 0.00000 -1.03339015e+00 -7.53335466e-02 -1.66656134e+00 2.45018447e+02 -4.05815431e+00 1.73710434e+02 -9.00302479e+00 1.85343391e+01 1.58731952e+02 -12.5026 -5.2400 -0.0022 -0.0006 0.0003 6.3150 21.0993 32.8954 41.1394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3757 32.7108 40.9263 52.3886 58.4718 90.3861 103.1812 112.0470 143.5723 165.2980 168.4356 182.2433 186.3598 193.2367 225.7480 239.5934 257.6757 264.0381 283.1630 290.9257 317.7844 357.3387 366.9971 370.5510 376.3556 388.3131 422.0255 429.0965 465.8215 483.0949 518.8726 577.1298 622.0561 653.9275 675.2477 696.1904 744.6102 751.0099 775.6548 782.2678 828.2708 861.6975 870.8467 879.6955 909.7212 922.2796 937.9617 957.4180 958.6978 960.7355 964.7388 972.0566 1025.7683 1064.1192 1084.0020 1093.0754 1108.7925 1117.8785 1140.4287 1173.9117 1182.9122 1195.6829 1204.5063 1246.5708 1257.6096 1276.0136 1304.8226 1309.0174 1319.2607 1340.4908 1345.1937 1358.2235 1371.4336 1375.0234 1376.5813 1380.3892 1396.3037 1400.3164 1401.7675 1446.7839 1454.0092 1454.7347 1464.4152 1466.6322 1472.9560 1477.2666 1478.6586 1484.9644 1488.6917 1494.5785 1552.9628 1567.6401 1585.3860 2949.4029 2955.1341 2965.5736 2971.5980 2978.8951 2980.9030 3015.4689 3022.2112 3058.4945 3063.4260 3064.4948 3068.4158 3071.5927 3073.9505 3078.4242 3083.0151 3089.9165 3095.1185 3138.0596 3176.7043 3182.9922 3.5977 4.1333 2.8372 6.0692 4.9252 3.1474 4.7529 3.5150 3.8171 5.4537 5.7424 1.3138 3.5261 5.7555 1.1793 3.4440 1.1256 4.7418 1.7167 1.8582 2.7766 3.3372 2.1545 3.0642 2.5429 5.1736 3.1391 1.7729 3.6269 7.5226 4.2041 3.7066 3.3847 5.7114 4.0279 6.4478 4.4121 5.0964 3.6473 3.9971 1.4508 2.2371 1.4000 1.5756 1.3038 1.2165 1.5793 1.4451 1.8194 1.5883 1.7605 2.2497 3.7109 1.7795 2.5687 1.9420 1.9930 1.8405 1.3813 2.4329 2.0986 2.1080 2.3264 1.3939 1.5399 1.3525 1.4698 1.4510 1.6706 1.5727 3.4929 1.2313 1.7010 1.2289 2.4503 1.2398 1.2417 1.2212 1.9396 1.1188 2.1625 1.1043 1.1510 1.0543 1.0615 1.0560 1.0544 1.0562 1.0568 1.0582 7.3872 7.3934 7.4135 1.0822 1.0826 1.0356 1.0357 1.0365 1.0361 1.0607 1.0606 1.0995 1.0994 1.0996 1.0985 1.1000 1.0993 1.1016 1.0991 1.1025 1.0995 1.0898 1.0955 1.0936 0.0009 0.0026 0.0028 0.0098 0.0099 0.0151 0.0298 0.0260 0.0464 0.0878 0.0960 0.0257 0.0722 0.1266 0.0354 0.1165 0.0440 0.1948 0.0811 0.0927 0.1652 0.2511 0.1710 0.2479 0.2122 0.4596 0.3294 0.1923 0.4637 1.0344 0.6669 0.7274 0.7717 1.4390 1.0821 1.8413 1.4413 1.6936 1.2929 1.4411 0.5864 0.9787 0.6255 0.7184 0.6357 0.6097 0.8186 0.7805 0.9852 0.8637 0.9654 1.2525 2.3005 1.1872 1.7784 1.3671 1.4436 1.3551 1.0584 1.9754 1.7302 1.7757 1.9886 1.2762 1.4349 1.2974 1.4744 1.4649 1.7131 1.6651 3.7239 1.3383 1.8850 1.3690 2.7358 1.3919 1.4263 1.4109 2.2455 1.3797 2.6937 1.3770 1.4543 1.3361 1.3569 1.3578 1.3583 1.3722 1.3799 1.3926 10.4966 10.7050 10.9785 5.5464 5.5704 5.3662 5.3884 5.4190 5.4245 5.6826 5.7078 6.0596 6.0786 6.0841 6.0937 6.1148 6.1203 6.1508 6.1552 6.2020 6.2061 6.3230 6.5137 6.5280 0.0383 0.2141 0.1446 0.8998 0.3722 0.7389 0.2340 0.3649 2.0415 1.0295 0.1827 0.6914 0.6987 1.0738 0.4259 0.2529 0.2696 5.4113 2.8428 0.4572 0.4509 1.0465 0.0056 0.1905 0.7785 12.6531 5.1559 5.1765 1.3985 27.3333 2.1948 12.8978 1.4638 3.5693 8.0706 8.3191 6.8097 27.2792 11.6050 27.6088 37.3036 10.6823 18.3125 8.6979 12.1043 1.1185 13.8637 3.3965 5.1754 0.9405 9.9170 9.9430 51.8542 34.5874 49.8948 22.1635 26.1731 3.3274 3.6068 3.1311 4.8724 2.7023 9.5383 34.3076 73.5156 14.1010 10.5897 7.9879 20.1852 3.2354 11.2906 2.5352 9.9279 11.2911 12.9267 8.0721 16.4251 12.1997 120.0202 28.8203 40.4841 11.3602 6.2842 0.7879 5.2931 25.3282 7.5683 20.3610 27.7015 15.0999 90.6638 148.5124 84.9067 27.0522 27.9496 26.5449 32.1143 25.8796 15.1272 33.8112 28.0862 28.6417 19.7196 23.4677 144.4203 22.4684 62.1789 19.8519 40.0207 11.1978 19.3592 6.0795 1.0736 0.8401 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 -0.01 -0.04 -0.09 0.02 -0.03 0.09 -0.02 -0.02 0.02 -0.03 -0.02 -0.04 -0.06 -0.02 0.07 -0.02 0.08 -0.07 -0.05 -0.05 0.07 0.04 0.04 0.01 0.09 0.28 -0.14 -0.05 -0.04 0.06 0.04 -0.05 0.04 0.10 -0.02 0.06 -0.02 -0.02 0.04 -0.02 0.00 0.01 -0.01 -0.05 0.04 -0.02 -0.01 -0.03 0.00 -0.05 0.00 -0.01 -0.03 -0.04 0.00 -0.04 -0.09 -0.09 -0.07 -0.01 -0.07 0.00 0.07 -0.04 -0.01 0.10 -0.02 0.02 -0.11 -0.17 -0.07 0.12 0.04 0.12 -0.02 0.05 -0.13 0.04 0.10 0.11 0.08 0.24 0.35 -0.08 0.07 0.29 -0.21 -0.15 0.36 -0.18 -0.07 -0.06 0.07 0.08 -0.04 0.09 0.01 -0.02 0.03 0.04 -0.03 -0.03 0.10 -0.05 0.06 0.08 -0.06 0.06 0.16 -0.07 0.06 -0.03 0.01 -0.05 0.01 -0.08 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