Gaussian 09 GINC-KIMIK2075 CBGUSER 000220142 EM64L-G09RevD.01 27-Nov-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 225.5868999999999 0 1 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18136.inp" -scrdir="/scratch/" chk=000220142.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 000220142 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 14 8 10 10 10 11 28 6 7 17 18 8 19 20 9 21 22 23 24 25 26 27 12 13 14 29 15 30 16 16 31 32 1.7293 1.475 1.3812 1.211 1.4026 1.4271 1.0256 1.5327 1.5353 1.1078 1.1078 1.5231 1.1092 1.1092 1.5265 1.108 1.108 1.103 1.103 1.0961 1.0961 1.0962 1.4111 1.4071 1.3931 1.0878 1.3948 1.0961 1.3951 1.3999 1.0917 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 2 2 2 6 6 23 7 7 7 25 25 26 2 2 3 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 115.3215 124.7079 117.4744 117.8177 111.193 110.1468 110.1466 109.686 109.6841 105.8448 110.6456 110.6473 110.6465 109.7771 109.7706 105.2188 111.5669 109.9201 109.9175 109.72 109.7196 105.836 102.8033 107.755 107.7562 113.9117 113.9116 110.0975 111.7276 111.7287 111.1343 107.3806 107.3138 107.3125 123.9298 106.8706 129.1996 117.0096 122.3341 120.6564 117.8221 121.6958 120.4821 119.4625 120.4244 120.1131 118.3861 118.8095 122.8045 121.0273 119.4336 119.5391 118.2273 120.892 120.8806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 11 11 28 28 10 10 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 23 24 3 4 2 3 2 3 12 13 12 13 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 32 179.9948 -59.3935 59.3826 0.0007 -179.9994 180.0 -0.0001 0.0007 -179.9994 -179.9987 0.0017 0.0006 -179.999 179.9728 58.0766 -58.1398 58.1632 -63.7329 -179.9494 -58.2202 179.8837 63.6672 -179.9777 -58.0293 58.0763 -57.9004 64.048 -179.8464 57.9465 179.8949 -63.9995 179.855 63.5695 -63.8581 -57.7392 -174.0247 58.5477 57.4545 -58.831 173.7414 -60.1955 60.1342 179.9689 177.7408 -61.9296 57.9052 61.8647 -177.8056 -57.9709 -179.9997 0.0003 0.0 180.0 179.9997 -0.0004 0.0001 179.9999 180.0 0.0001 0.0 -179.9999 -0.0001 179.9998 -179.9999 0.0 180.0 0.0001 -0.0001 -179.9999 0.0001 179.9999 -179.9998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7040 LenP2D= 22485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00333 0.00415 0.00459 0.00699 0.01333 0.01491 0.01657 0.01784 0.01939 0.01989 0.02056 0.02076 0.02111 0.02117 0.02133 0.02146 0.02167 0.03471 0.03500 0.03674 0.04795 0.04818 0.04852 0.05296 0.05502 0.05546 0.05640 0.06883 0.08114 0.08326 0.08369 0.11093 0.12064 0.12215 0.12230 0.13524 0.14086 0.15732 0.16000 0.16000 0.16000 0.16003 0.16021 0.16058 0.16302 0.21530 0.21903 0.21910 0.21975 0.22796 0.23142 0.23561 0.24164 0.24985 0.25292 0.26569 0.27318 0.28961 0.29512 0.29918 0.30976 0.32682 0.32709 0.32813 0.32818 0.32836 0.32864 0.32965 0.33349 0.33366 0.34090 0.34104 0.34114 0.34541 0.34643 0.35031 0.35128 0.37494 0.40781 0.41552 0.43173 0.43720 0.44508 0.45375 0.45664 0.46302 0.49694 0.52639 0.86101 RFO step: Lambda=-4.24212990D-07. 1 2 3 0.00125481 0.00000107 0.00000000 0.00000029 0.00000013 0.00000013 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 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 3.45222 2.81746 2.65560 2.37261 2.62451 2.68156 1.93192 2.92389 2.92085 2.09751 2.09751 2.88777 2.09208 2.09208 2.91717 2.09569 2.09569 2.08990 2.08993 2.09058 2.09058 2.08870 2.68729 2.68509 2.65249 2.06944 2.66538 2.06235 2.65949 2.67311 2.06967 2.06523 2.01055 2.22728 2.00277 2.05313 1.96825 1.91343 1.91348 1.90475 1.90480 1.85571 1.94620 1.91721 1.91725 1.90701 1.90691 1.86754 1.96883 1.90585 1.90586 1.91230 1.91228 1.85525 1.87069 1.89370 1.89365 1.95772 1.95773 1.88848 1.93830 1.93829 1.94428 1.87864 1.88077 1.88077 2.17331 1.87873 2.23115 2.04266 2.14726 2.09327 2.07515 2.11011 2.09793 2.08018 2.08814 2.11487 2.06365 2.07943 2.14011 2.12670 2.07858 2.07790 2.05097 2.11094 2.12128 -3.14015 -1.02254 1.02545 -0.00044 -3.14020 3.14071 0.00103 -0.00082 -3.14050 -3.14126 0.00040 0.00027 -3.14126 -3.14128 1.02512 -1.02460 1.01584 -1.10094 3.13252 -1.01512 -3.13190 1.10156 -3.14142 -1.01074 1.01109 -1.01046 1.12022 -3.14114 1.01071 3.14140 -1.11997 -3.14118 1.06524 -1.06447 -1.01847 -3.09523 1.05824 1.01932 -1.05744 3.09603 -1.04515 1.04479 3.14141 3.11099 -1.08226 1.01436 1.08191 -3.11134 -1.01472 -3.14152 0.00009 0.00002 -3.14157 3.14151 -0.00008 -0.00001 3.14158 -3.14159 -0.00001 0.00000 3.14157 0.00001 -3.14158 -3.14158 0.00002 3.14158 -0.00001 0.00000 -3.14158 0.00000 3.14158 3.14158 -0.00002 0.00000 0.00003 0.00012 0.00013 0.00013 -0.00012 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00010 0.00002 -0.00001 0.00007 0.00005 -0.00001 0.00006 -0.00012 0.00000 0.00005 -0.00009 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00014 -0.00007 -0.00004 0.00005 -0.00001 0.00007 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00007 -0.00006 0.00007 -0.00006 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00022 0.00041 0.00036 -0.00007 -0.00030 0.00007 -0.00009 0.00006 0.00002 0.00002 0.00005 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00002 -0.00014 0.00003 -0.00008 0.00018 0.00011 -0.00003 0.00021 -0.00032 0.00001 0.00011 -0.00051 0.00016 -0.00034 0.00017 -0.00005 0.00009 0.00008 -0.00006 -0.00006 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 0.00020 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00010 0.00001 0.00004 0.00001 0.00002 0.00004 -0.00013 -0.00005 -0.00005 -0.00006 0.00000 0.00009 0.00009 -0.00024 0.00031 -0.00007 -0.00004 0.00012 -0.00008 0.00043 -0.00027 -0.00016 -0.00019 0.00010 0.00009 0.00027 0.00024 -0.00051 0.00012 0.00003 -0.00015 0.00023 -0.00014 -0.00009 -0.00011 -0.00006 -0.00018 0.00077 -0.00099 0.00105 -0.00078 0.00095 -0.00089 -0.00005 -0.00007 0.00006 0.00004 -0.00007 0.00002 -0.00018 -0.00003 0.00006 -0.00014 -0.00012 -0.00003 -0.00023 -0.00004 -0.00008 0.00000 0.00000 -0.00004 0.00004 -0.00007 -0.00011 -0.00003 -0.00015 -0.00022 -0.00010 -0.00025 -0.00031 -0.00019 -0.00004 -0.00011 0.00001 0.00002 -0.00005 -0.00002 0.00008 0.00001 0.00004 -0.00004 -0.00011 -0.00007 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00006 -0.00005 -0.00013 0.00024 -0.00005 -0.00003 -0.00007 -0.00005 0.00002 0.00002 0.00000 0.00003 0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00007 0.00000 0.00005 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00016 0.00036 0.00023 0.00017 -0.00035 0.00003 -0.00016 0.00001 0.00004 0.00004 0.00005 0.00004 0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00009 0.00009 0.00007 -0.00022 0.00003 -0.00003 0.00023 0.00013 -0.00003 0.00020 -0.00032 0.00000 0.00015 -0.00046 0.00020 -0.00036 0.00017 -0.00006 0.00008 0.00007 -0.00005 -0.00005 0.00001 0.00004 -0.00003 -0.00003 -0.00008 -0.00009 0.00021 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00011 0.00004 0.00010 0.00007 -0.00006 -0.00004 -0.00011 -0.00005 -0.00005 -0.00008 0.00001 0.00009 0.00009 -0.00024 0.00051 -0.00026 -0.00010 0.00016 -0.00006 0.00041 -0.00020 -0.00022 -0.00018 0.00012 0.00006 0.00025 0.00026 -0.00051 0.00009 0.00008 -0.00017 0.00024 -0.00012 -0.00012 0.00005 0.00007 0.00004 0.00081 -0.00101 0.00108 -0.00081 0.00098 -0.00091 -0.00004 -0.00006 0.00007 0.00004 0.00002 0.00013 -0.00009 0.00007 0.00017 -0.00004 -0.00003 0.00007 -0.00014 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00006 -0.00002 -0.00006 0.00002 -0.00005 -0.00017 0.00004 -0.00012 -0.00024 -0.00003 0.00003 -0.00009 0.00012 0.00001 -0.00004 -0.00002 0.00007 0.00002 0.00004 -0.00005 -0.00010 -0.00008 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45192 2.81763 2.65595 2.37284 2.62468 2.68121 1.93195 2.92372 2.92086 2.09755 2.09754 2.88782 2.09212 2.09212 2.91717 2.09571 2.09571 2.08992 2.08994 2.09067 2.09068 2.08877 2.68708 2.68512 2.65246 2.06966 2.66551 2.06232 2.65969 2.67279 2.06967 2.06538 2.01009 2.22747 2.00241 2.05330 1.96819 1.91350 1.91354 1.90470 1.90475 1.85572 1.94624 1.91718 1.91721 1.90693 1.90681 1.86775 1.96882 1.90581 1.90582 1.91229 1.91228 1.85536 1.87073 1.89380 1.89372 1.95767 1.95769 1.88838 1.93826 1.93824 1.94420 1.87865 1.88086 1.88086 2.17306 1.87924 2.23089 2.04256 2.14742 2.09321 2.07557 2.10991 2.09771 2.08000 2.08826 2.11493 2.06390 2.07969 2.13959 2.12679 2.07866 2.07773 2.05121 2.11082 2.12116 -3.14009 -1.02247 1.02549 0.00037 -3.14121 -3.14140 0.00021 0.00016 -3.14141 -3.14129 0.00034 0.00033 -3.14122 -3.14126 1.02525 -1.02469 1.01591 -1.10077 3.13247 -1.01515 -3.13183 1.10142 -3.14143 -1.01079 1.01112 -1.01045 1.12020 -3.14108 1.01069 3.14133 -1.11995 -3.14123 1.06507 -1.06443 -1.01859 -3.09548 1.05821 1.01935 -1.05753 3.09615 -1.04514 1.04475 3.14139 3.11105 -1.08225 1.01440 1.08186 -3.11144 -1.01480 -3.14155 0.00006 0.00001 -3.14157 3.14154 -0.00006 -0.00001 3.14157 -3.14158 0.00000 -0.00001 3.14158 0.00001 -3.14158 -3.14158 0.00002 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.004532 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.969906e-07 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 14 8 10 10 10 11 28 6 7 17 18 8 19 20 9 21 22 23 24 25 26 27 12 13 14 29 15 30 16 16 31 32 1.8268 1.4909 1.4053 1.2555 1.3888 1.419 1.0223 1.5473 1.5456 1.11 1.11 1.5281 1.1071 1.1071 1.5437 1.109 1.109 1.1059 1.1059 1.1063 1.1063 1.1053 1.4221 1.4209 1.4036 1.0951 1.4105 1.0913 1.4073 1.4145 1.0952 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 10 10 11 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 2 2 2 6 6 23 7 7 7 25 25 26 2 2 3 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 3 4 4 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 115.1958 127.6136 114.7504 117.6359 112.7722 109.6313 109.6341 109.1344 109.137 106.3242 111.5092 109.8482 109.8501 109.2634 109.2576 107.0023 112.8054 109.197 109.1979 109.5665 109.5657 106.298 107.1825 108.5009 108.4982 112.1692 112.1698 108.2022 111.0565 111.0558 111.3989 107.6382 107.7604 107.7604 124.5212 107.6431 127.8355 117.0357 123.029 119.9353 118.8974 120.9002 120.2025 119.1855 119.6414 121.1731 118.2384 119.1426 122.619 121.8511 119.0941 119.0549 117.5117 120.9477 121.5405 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 8 8 11 11 28 28 10 10 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 23 24 3 4 2 3 2 3 12 13 12 13 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 -179.9172 -58.5874 58.7538 -0.0253 -179.9204 -180.0506 0.0588 -0.0469 -179.9375 -179.9809 0.0227 0.0153 -179.9811 -179.9821 58.7352 -58.7054 58.2033 -63.0794 179.48 -58.1621 -179.4447 63.1146 -179.9901 -57.9109 57.9311 -57.8953 64.184 -179.9741 57.9095 179.9887 -64.1693 -179.9765 61.0338 -60.9897 -58.3542 -177.3439 60.6325 58.4028 -60.5869 177.3895 -59.8826 59.8618 179.9894 178.2464 -62.0092 58.1184 61.9889 -178.2666 -58.1391 -179.9956 0.005 0.0009 -179.9986 179.9954 -0.0045 -0.0008 179.9992 -179.9997 -0.0006 -0.0002 179.9989 0.0005 -179.9991 -179.9996 0.0009 179.9993 -0.0004 0.0002 -179.9995 -0.0001 179.9995 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.291723 0.000000 6.971340 2.289396 0.000000 5.104373 2.235985 2.362380 0.000000 10.997267 3.737117 5.174549 5.972956 0.000000 9.510474 2.343334 4.174902 4.556107 1.532744 0.000000 11.929098 4.873129 6.586093 7.069260 1.535332 2.531405 0.000000 8.707787 1.474986 2.707983 3.607036 2.513065 1.523128 3.879562 0.000000 13.383298 6.213310 7.690741 8.441831 2.531920 3.891126 1.526536 5.044980 0.000000 6.427175 1.381210 1.210951 1.402644 4.903073 3.639933 6.162019 2.413708 7.426850 0.000000 3.990991 3.615087 2.989834 1.427148 7.333256 5.954708 8.478052 4.894865 9.827079 2.506743 0.000000 2.687365 4.629590 4.379179 2.420106 8.357045 6.897119 9.366396 6.026796 10.786465 3.745219 1.411057 0.000000 4.508128 4.317698 2.873268 2.482938 7.849748 6.618239 9.139987 5.337933 10.380883 2.978635 1.407139 2.448661 0.000000 1.729291 5.924684 5.320758 3.689003 9.661798 8.229439 10.720115 7.269417 12.120212 4.903988 2.401435 1.393135 2.778839 0.000000 3.988756 5.699557 4.209692 3.743949 9.242831 8.009930 10.533550 6.730322 11.774330 4.371577 2.419940 2.812645 1.394777 2.398596 0.000000 2.694794 6.402828 5.288544 4.234904 10.085678 8.746161 11.274870 7.602452 12.598793 5.189345 2.808551 2.448071 2.432657 1.395095 1.399860 0.000000 11.298208 4.068300 5.204100 6.247857 1.107776 2.178554 2.174924 2.749227 2.762019 5.092568 7.549844 8.641946 7.948643 9.903891 9.324858 10.238698 0.000000 11.295394 4.066982 5.203978 6.245920 1.107782 2.178556 2.174905 2.749682 2.762358 5.091490 7.547941 8.639497 7.947370 9.901520 9.323501 10.236805 1.767615 0.000000 9.341190 2.550986 4.551134 4.579762 2.186011 1.109214 2.774914 2.166468 4.197045 3.865717 5.982912 6.802606 6.767240 8.155983 8.134951 8.770104 2.553124 3.103689 0.000000 9.337540 2.548428 4.550242 4.576707 2.186022 1.109241 2.775414 2.166406 4.197609 3.863701 5.980048 6.799176 6.765130 8.152735 8.132784 8.767393 3.103703 2.552692 1.762595 0.000000 11.805418 4.982111 6.836391 7.092828 2.178059 2.763447 1.107950 4.176645 2.167776 6.304663 8.506808 9.306874 9.256789 10.673992 10.637792 11.303200 2.539252 3.093803 2.543827 3.096767 0.000000 11.803237 4.981399 6.836479 7.091533 2.178030 2.763784 1.107956 4.177136 2.167775 6.304096 8.505511 9.305069 9.255995 10.672241 10.636904 11.301861 3.093796 2.538866 3.096536 2.544728 1.767791 0.000000 8.962200 2.093935 2.659744 3.928799 2.844266 2.213273 4.264532 1.103040 5.272430 2.663991 5.091913 6.294590 5.363484 7.464731 6.723848 7.681636 3.177311 2.628046 3.114715 2.553019 4.796822 4.452119 0.000000 8.962153 2.093945 2.659619 3.928764 2.846558 2.213266 4.265786 1.103032 5.274485 2.663926 5.091855 6.294545 5.363401 7.464674 6.723760 7.681560 2.630248 3.181485 2.551358 3.114493 4.451812 4.798277 1.808185 0.000000 13.667581 6.458420 7.759053 8.678510 2.804228 4.224799 2.184186 5.212034 1.096123 7.597239 10.031191 11.046618 10.501377 12.353392 11.884556 12.764573 3.127091 2.580270 4.769980 4.431989 3.092793 2.537992 5.207802 5.508478 0.000000 13.669209 6.458588 7.758369 8.679205 2.803764 4.224269 2.184202 5.211122 1.096125 7.597238 10.031891 11.047830 10.501563 12.354563 11.884830 12.765321 2.579388 3.126912 4.431238 4.770031 2.538431 3.092820 5.504595 5.209043 1.766574 0.000000 14.082134 7.045072 8.663331 9.246046 3.490704 4.701744 2.176857 5.979690 1.096212 8.315253 10.653613 11.536960 11.288448 12.894565 12.683158 13.447883 3.772197 3.772694 4.874269 4.875154 2.503987 2.504397 6.251680 6.253114 1.765888 1.765875 0.000000 5.107661 2.313601 3.223690 1.025609 5.913599 4.409410 6.827084 3.788142 8.275644 2.084862 2.110622 2.570524 3.385312 3.956891 4.529810 4.778039 6.291931 6.289463 4.289797 4.285971 6.759180 6.757383 4.246985 4.246984 8.585516 8.586680 8.989051 0.000000 2.828001 4.645988 4.913658 2.653365 8.269410 6.757675 9.129512 6.110193 10.601424 4.056003 2.187992 1.087791 3.442820 2.159070 3.900304 3.427311 8.632649 8.629808 6.563330 6.559426 8.996721 8.994530 6.476981 6.476956 10.921166 10.922757 11.271523 2.358779 0.000000 5.604180 4.053449 2.146511 2.737945 7.307756 6.217798 8.687625 4.813739 9.830785 2.674871 2.177945 3.442750 1.096061 3.874895 2.163501 3.423657 7.328763 7.328102 6.474542 6.473081 8.880497 8.880174 4.734429 4.734332 9.894425 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9.046247 9.045700 11.525717 11.525185 7.346540 7.347389 12.533122 12.533415 13.480271 5.509010 5.008530 2.508024 0.000000 2.933804 7.570973 6.410530 5.360328 11.319149 10.000178 12.575897 8.787423 13.886659 6.342294 3.942928 3.453030 3.462754 2.181025 2.193778 1.092871 11.427134 11.427441 10.049063 10.049627 12.621604 12.622062 8.860861 8.860556 14.013723 14.013153 14.768390 5.870282 4.346499 4.368782 2.518256 0.000000 1.5315013 0.1139059 0.1063777 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 6987 LenP2D= 22244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.79727627779 -1130.78624654840 0.011029729391 -1131.07001251947 -0.283765971074 -1130.99726336926 0.072749150213 -1131.16523794224 -0.167974572975 -1131.19117267044 -0.025934728199 -1131.19186235358 -0.000689683149 -1131.19197840240 -0.000116048820 -1131.19198792339 -0.000009520990 -1131.19201815475 -0.000030231359 -1131.19201747164 0.000000683114 -1131.19201844339 -0.000000971751 -1131.19201848848 -0.000000045084 -1131.19201850543 -0.000000016954 -1131.19201850660 -0.000000001171 -1131.19201850671 -0.000000000106 -1131.19201850671 -0.000000000008 -1131.19201851 17 1.127270594782e+03 -4.847152209160e+03 1.493962728922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10703234e+00 3.02893957e-01 -2.13704322e-03 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029885010 0.033790744 -0.000075396 -0.001125728 0.011432218 -0.000026082 0.006095297 -0.065252980 0.000208204 0.006715919 -0.009784853 0.000037091 -0.001035262 0.003863219 0.000001233 -0.002349972 -0.003643728 -0.000004631 -0.000642506 0.000186809 -0.000006047 0.003135817 0.011175899 -0.000025096 -0.006056978 0.002983345 -0.000019890 0.008074855 0.066047305 -0.000193607 -0.016968422 0.009155033 -0.000044321 -0.003573383 -0.004232608 0.000010228 -0.010191442 -0.013769515 0.000033463 -0.014395535 -0.015109778 0.000031792 0.004725059 -0.006398854 0.000023193 0.007232275 -0.006462423 0.000026745 -0.000258044 0.000138595 0.001596962 -0.000240263 0.000132740 -0.001592362 -0.000000860 -0.003252443 0.000700504 -0.000001203 -0.003280032 -0.000683627 0.000837795 -0.000397128 0.001020558 0.000843055 -0.000399525 -0.001008945 -0.003917595 -0.002462303 0.000077258 -0.003913709 -0.002475124 -0.000075145 0.000069868 -0.003697921 -0.005559046 0.000053004 -0.003689383 0.005565512 -0.005242180 0.003996383 -0.000015791 -0.002157124 -0.005240633 0.000014568 -0.001873503 0.004347211 -0.000015019 0.001720334 0.003997988 -0.000011989 0.000739457 -0.002071376 0.000006650 0.003815963 0.000373120 0.000003034 0.066047305 0.011562578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.20358667480 -1131.20361346501 -0.000026790209 -1131.20361305959 0.000000405426 -1131.20361359813 -0.000000538543 -1131.20361362495 -0.000000026822 -1131.20361363626 -0.000000011308 -1131.20361363647 -0.000000000212 -1131.20361363651 -0.000000000037 -1131.20361363653 -0.000000000024 -1131.20361364 9 1.126565419006e+03 -4.814148457383e+03 1.477841845314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704014 -18.807571 -18.759402 -14.056744 -10.058073 -9.973415 -9.972405 -9.957722 -9.926350 -9.920969 -9.918733 -9.910946 -9.903394 -9.900474 -9.897052 -9.885482 -9.183053 -7.008805 -6.995074 -6.994768 -1.017711 -0.936545 -0.883814 -0.809798 -0.761288 -0.736409 -0.703959 -0.685477 -0.672251 -0.628337 -0.589895 -0.573659 -0.546008 -0.526509 -0.520265 -0.505538 -0.475622 -0.453472 -0.448790 -0.421198 -0.419894 -0.405034 -0.399551 -0.394929 -0.387733 -0.378802 -0.374403 -0.361295 -0.346236 -0.341946 -0.338319 -0.325832 -0.312014 -0.310960 -0.301846 -0.297768 -0.289366 -0.284779 -0.273745 -0.270608 -0.258143 -0.237586 -0.228252 -0.206634 -0.055851 -0.049860 -0.018378 -0.003184 0.041214 0.058431 0.077096 0.082620 0.091708 0.099313 0.107414 0.123243 0.131330 0.134719 0.139366 0.143298 0.144352 0.157172 0.158259 0.172440 0.172514 0.177031 0.187255 0.190832 0.196467 0.198227 0.210307 0.222216 0.232617 0.234233 0.243792 0.251577 0.255358 0.268634 0.270154 0.272023 0.274085 0.289145 0.294736 0.303248 0.304922 0.312826 0.318393 0.322073 0.336963 0.340955 0.347510 0.348325 0.359034 0.374894 0.377679 0.387515 0.396398 0.400621 0.408576 0.414483 0.423277 0.427703 0.439522 0.465198 0.472499 0.480802 0.481521 0.496625 0.499090 0.511632 0.519731 0.561830 0.583690 0.598548 0.610656 0.617889 0.636810 0.670166 0.672035 0.686096 0.700369 0.732339 0.766792 0.777581 0.812634 0.823805 0.828618 0.835072 0.862930 0.877991 0.900268 0.903918 0.925926 0.957987 0.963915 0.979107 0.984659 0.997495 1.000682 1.019812 1.028286 1.069001 1.077965 1.083212 1.119684 1.126583 1.128385 1.144350 1.155109 1.176238 1.187900 1.223936 1.295462 1.299306 1.327668 1.416401 1.436291 1.472323 1.670093 1.726202 5.873835 5.906524 5.908610 8.805883 22.264773 22.377192 22.477374 22.516250 22.548334 22.553355 22.609419 22.629737 22.650998 22.663351 22.666772 22.760139 31.485095 41.508482 41.529577 217.707631 137.016890 29.116138 29.117375 22.044474 15.958867 15.957343 15.956648 15.959059 15.953837 15.955817 15.955078 15.954514 15.957177 15.958535 15.958918 15.957687 21.398056 20.479054 20.497521 20.497507 2.409273 2.774056 2.033496 1.975387 2.239981 1.419865 1.605159 1.583836 1.967661 1.599316 1.656309 1.498194 1.542427 1.262523 1.705340 1.554093 1.604027 1.460976 1.043210 1.548099 1.110892 1.666609 1.787462 1.082543 1.584038 1.516288 1.313169 1.118309 1.154889 1.516093 1.460159 1.575396 1.785945 1.465374 1.373964 1.305795 1.363670 1.029237 1.624929 2.393402 2.237456 2.468098 1.604752 1.610517 1.727444 1.536269 2.658629 2.229322 2.064096 1.565125 1.196354 0.965396 1.795375 1.169979 1.420678 1.488620 1.310694 1.474209 1.265825 1.438133 1.385221 1.399922 0.900245 1.366767 0.910871 1.165793 1.744848 1.780291 1.270758 1.205249 1.366635 1.557619 1.417123 1.314485 1.365713 1.415137 2.228180 1.418450 1.218586 1.244670 1.575344 1.242518 1.056064 1.729563 1.552132 1.281431 1.612991 1.368245 1.899909 1.655540 1.389229 1.762252 1.855949 2.073417 1.421195 1.951037 1.543574 1.801719 2.105542 2.521707 1.359646 2.310705 2.439843 1.481779 2.535979 1.269337 2.687695 2.360412 2.395413 2.897608 2.212727 2.143965 2.131517 3.041719 1.959312 2.258257 2.773632 2.738439 2.479136 3.188416 2.726221 2.612496 2.746639 2.712963 2.644242 2.915698 2.736628 2.875070 2.751523 2.750376 2.876493 2.998237 2.885286 2.963125 3.073028 3.069987 3.109471 2.815015 2.401816 2.980618 2.912044 2.583880 2.572668 2.855741 3.397362 2.583632 2.540311 2.778900 2.583668 2.681389 2.628206 3.040207 2.894274 2.723602 2.930863 3.362421 3.032701 3.277231 4.985725 5.263940 16.519254 16.522894 16.573175 34.859882 57.407893 57.395158 57.412119 57.405498 57.407525 57.408194 57.400721 57.393929 57.383838 57.372177 57.395570 57.382463 80.072527 105.848589 105.843417 561.919588 1.126565419006D+03 PT1290S 2017-11-27T10:58:05.000+01:00 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.025161 -0.290427 -0.237510 -0.492148 -0.353823 -0.381565 -0.354342 -0.292258 -0.705272 0.255945 0.526615 -0.454933 -0.370777 -0.084654 -0.193648 -0.254603 0.194064 0.194119 0.212479 0.212487 0.198851 0.198865 0.231876 0.231920 0.214199 0.214192 0.221063 0.331972 0.256446 0.304764 0.234512 0.256751 0.00000 -9.97341 -9.97241 -9.95772 -9.92635 -9.92097 -9.91873 -9.91095 -9.90339 -9.90047 -9.89705 -9.88548 -9.18305 -7.00881 -6.99507 -6.99477 -1.01771 -0.93655 -0.88381 -0.80980 -0.76129 -0.73641 -0.70396 -0.68548 -0.67225 -0.62834 -0.58989 -0.57366 -0.54601 -0.52651 -0.52026 -0.50554 -0.47562 -0.45347 -0.44879 -0.42120 -0.41989 -0.40503 -0.39955 -0.39493 -0.38773 -0.37880 -0.37440 -0.36130 -0.34624 -0.34195 -0.33832 -0.32583 -0.31201 -0.31096 -0.30185 -0.29777 -0.28937 -0.28478 -0.27375 -0.27061 -0.25814 -0.23759 -0.22825 -0.20663 -0.05585 -0.04986 -0.01838 -0.00318 0.04121 0.05843 0.07710 0.08262 0.09171 0.09931 0.10741 0.12324 0.13133 0.13472 0.13937 0.14330 0.14435 0.15717 0.15826 0.17244 0.17251 0.17703 0.18726 0.19083 0.19647 0.19823 0.21031 0.22222 0.23262 0.23423 0.24379 0.25158 0.25536 0.26863 0.27015 0.27202 0.27408 0.28914 0.29474 0.30325 0.30492 0.31283 0.31839 0.32207 0.33696 0.34096 0.34751 0.34832 0.35903 0.37489 0.37768 0.38752 0.39640 0.40062 0.40858 0.41448 0.42328 0.42770 0.43952 0.46520 0.47250 0.48080 0.48152 0.49662 0.49909 0.51163 0.51973 0.56183 0.58369 0.59855 0.61066 0.61789 0.63681 0.67017 0.67203 0.68610 0.70037 0.73234 0.76679 0.77758 0.81263 0.82381 0.82862 0.83507 0.86293 0.87799 0.90027 0.90392 0.92593 0.95799 0.96391 0.97911 0.98466 0.99749 1.00068 1.01981 1.02829 1.06900 1.07797 1.08321 1.11968 1.12658 1.12839 1.14435 1.15511 1.17624 1.18790 1.22394 1.29546 1.29931 1.32767 1.41640 1.43629 1.47232 1.67009 1.72620 5.87383 5.90652 5.90861 8.80588 22.26477 22.37719 22.47737 22.51625 22.54833 22.55336 22.60942 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-0.00129 -0.11585 -0.47638 -0.30296 -0.00177 0.11362 0.00070 0.01567 0.18511 -0.93459 -0.00135 -0.00103 -0.11368 1.11938 0.00047 -0.07575 0.84687 -0.00404 -0.87190 -0.00041 -0.47138 -0.87589 -0.00327 -1.20524 -1.53483 1.06983 -0.00409 0.21436 0.00029 -1.11287 -0.79308 0.49118 -0.00050 -0.35345 0.25827 -0.00021 -0.03897 -0.00400 -0.01977 -0.24650 -0.03547 0.60376 0.16208 -0.47798 -0.00017 -1.36882 -3.10106 -1.13874 1.10977 -0.16488 -0.08972 -0.00062 -0.31240 -0.00426 0.95976 -0.32207 -0.17112 0.32778 0.01033 -0.42663 -0.11517 0.27617 0.02654 0.08917 0.57962 0.70187 -1.21606 -0.00099 -0.42823 0.19683 0.00000 1.63025 -0.10437 0.00087 0.05724 -0.77151 -0.48523 0.00339 -0.00086 -0.00308 -0.31087 2.97963 0.31552 0.35206 0.95308 0.84780 -2.30185 -1.54684 -1.46167 -1.08594 -0.06084 0.09871 0.00000 -0.07576 0.07248 -0.26073 -0.07469 0.00754 -0.00321 -0.12354 -0.12164 0.04502 0.00379 -0.02396 0.00545 0.00575 0.01323 0.07377 -0.03525 -0.00185 0.00534 -0.05342 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22402 0.97458 1.01041 1.08738 0.93032 1.79417 1.79087 1.80251 0.22797 0.22823 0.22792 0.81418 0.77209 0.91394 0.80124 0.74024 0.98411 1.13238 0.85933 0.94778 0.89563 0.96674 1.16747 1.28744 0.17815 0.39690 0.47694 1.13252 0.85919 0.97382 0.85586 1.29477 1.02448 1.06540 0.43483 0.21943 0.40620 1.15907 0.83119 0.81987 0.73907 0.96187 0.98921 1.18750 0.11814 0.18553 0.47674 1.17431 0.81427 0.72432 0.61334 0.85204 0.88089 0.91905 0.04635 0.13489 0.18314 1.17427 0.81422 0.72480 0.61720 0.85657 0.88030 0.93248 0.05476 0.12610 0.20468 1.17431 0.81429 0.72480 0.60766 0.85204 0.87848 0.91938 0.04265 0.14251 0.19593 1.17445 0.81413 0.74851 0.62171 0.71461 0.88024 0.97789 0.00992 0.10059 0.22236 1.17426 0.81436 0.72476 0.68555 0.87687 0.90601 0.91749 0.15444 0.20823 0.22962 1.17450 0.81432 0.80010 0.13963 0.82700 0.85743 0.78791 0.10201 0.08351 0.15471 1.17441 0.81412 0.76800 0.29577 0.81148 0.95080 0.80448 -0.10138 -0.23122 0.20064 1.17429 0.81409 0.74407 0.54778 0.89863 0.92900 0.81558 0.07020 0.19362 0.25173 1.17433 0.81412 0.75038 0.55266 0.93790 0.91825 0.77550 0.07322 0.13515 0.23888 1.17452 0.81397 0.75307 0.62617 0.86588 0.83819 0.82524 -0.05492 -0.04962 0.24818 1.17442 0.81412 0.75726 0.52882 0.91591 0.93838 0.74643 -0.04832 0.11531 0.24506 1.17436 0.81414 0.75158 0.52539 0.94846 0.88767 0.78659 0.17280 -0.03914 0.23734 0.51288 0.29682 0.51288 0.29682 0.51189 0.27840 0.51189 0.27841 0.51388 0.28897 0.51388 0.28895 0.51309 0.25984 0.51310 0.25988 0.51070 0.27841 0.51070 0.27842 0.51113 0.27009 0.48948 0.17618 0.51120 0.23566 0.50570 0.18879 0.51451 0.25269 0.51121 0.23115 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.068028 -0.308751 -0.266515 -0.468201 -0.342612 -0.385382 -0.352055 -0.264423 -0.691582 0.258895 0.512901 -0.439008 -0.370393 -0.040678 -0.187387 -0.259191 0.190302 0.190304 0.209717 0.209701 0.197154 0.197171 0.227073 0.227026 0.210889 0.210881 0.218782 0.334332 0.253133 0.305510 0.232794 0.257640 0.00000 -1.16029643e+00 2.73636166e-01 -2.48810077e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9492 0.6955 -0.0063 3.0301 -99.0652 -103.4118 -104.8715 -8.6624 0.0209 -0.0146 3.3843 -0.9623 -2.4220 -8.6624 0.0209 -0.0146 -121.4511 -38.9552 0.1238 -9.5450 -72.3835 0.0990 -34.3644 -14.6528 0.0567 -0.1387 -11791.3957 -922.3849 -140.9701 -578.2811 -7.1939 -264.7266 0.2113 -8.4457 0.3256 -2119.3640 -2032.2242 -183.6634 -0.4859 -2.6140 -62.8798 0 -1131.2036136 5.09E-9 6.96E-5 2.5161443,-0.71547,-1.8006743,-6.4402659,0.0155748,-0.0108583 C01 [X(C12H16Cl1N1O2)] -1.1602964 0.2736362 -0.0024881 @ -0.000002469 0.000006501 -0.000000037 -0.000118239 0.000070790 -0.000061457 0.000001740 -0.000128249 -0.000092526 0.000340468 -0.000035318 -0.000057672 0.000052270 0.000033518 0.000001993 -0.000072678 -0.000013703 -0.000003334 -0.000005549 -0.000001765 -0.000000739 0.000048558 -0.000008722 -0.000013920 0.000010232 0.000014161 0.000000422 -0.000057384 0.000121199 0.000241336 -0.000089337 0.000125620 -0.000017237 -0.000037109 -0.000245630 -0.000000270 -0.000048992 -0.000025396 -0.000000467 0.000055269 0.000161292 0.000002657 0.000116062 0.000083845 0.000001344 -0.000178595 -0.000146502 -0.000000367 -0.000007349 -0.000006718 0.000010746 -0.000006287 -0.000007438 -0.000011026 0.000002721 -0.000007743 0.000025102 0.000002349 -0.000007626 -0.000024314 0.000000539 -0.000003733 0.000012142 0.000001528 -0.000004588 -0.000011907 -0.000019131 -0.000014949 0.000000936 -0.000011023 -0.000011614 0.000001374 0.000003958 -0.000023578 -0.000027121 0.000004274 -0.000023208 0.000027380 -0.000012575 0.000024818 -0.000000207 -0.000038643 -0.000002422 -0.000001215 -0.000016630 0.000071149 -0.000001466 0.000013027 0.000006833 0.000000156 0.000019464 0.000008496 -0.000000039 0.000049533 -0.000009320 -0.000000268 225.5868999999999 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220142 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18668.inp" -scrdir="/scratch/" chk=000220142-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 000220142 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000344 0.000076 0.017274 0.006308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.5376088483 200 460 200 64 64 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 32 32 32 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 0 225.5868999999999 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.370183 0.000000 7.132289 2.356047 0.000000 5.197468 2.255380 2.375791 0.000000 11.167935 3.825265 5.231547 6.076208 0.000000 9.677219 2.429867 4.265950 4.673686 1.547254 0.000000 12.165041 5.005407 6.683167 7.243418 1.545648 2.575728 0.000000 8.813729 1.490938 2.769448 3.633031 2.542254 1.528144 3.927625 0.000000 13.624142 6.354996 7.774455 8.610148 2.573266 3.955255 1.543702 5.115497 0.000000 6.533509 1.405283 1.255530 1.388829 4.978680 3.730413 6.286711 2.445734 7.549487 0.000000 4.108617 3.640665 3.027943 1.419019 7.433523 6.069727 8.644201 4.936324 9.986114 2.519548 0.000000 2.781004 4.635257 4.424799 2.422876 8.456547 7.002191 9.539513 6.052132 10.957147 3.753357 1.422054 0.000000 4.636179 4.399149 2.948420 2.496105 7.982165 6.772851 9.325996 5.440458 10.554906 3.042508 1.420891 2.461260 0.000000 1.826835 5.958785 5.400379 3.708252 9.783176 8.356769 10.909166 7.328865 12.306620 4.944406 2.433428 1.403635 2.809407 0.000000 4.102232 5.788859 4.308927 3.764098 9.392110 8.177233 10.734306 6.850665 11.964606 4.448433 2.441903 2.818322 1.410460 2.412619 0.000000 2.796781 6.479664 5.394676 4.267751 10.236801 8.909229 11.484942 7.709541 12.802079 5.263825 2.850083 2.465861 2.469027 1.407340 1.414548 0.000000 11.442712 4.135439 5.230661 6.315518 1.109954 2.186311 2.178468 2.774993 2.797791 5.140900 7.616500 8.708594 8.048831 9.994396 9.444326 10.359643 0.000000 11.444195 4.135535 5.229352 6.315759 1.109954 2.186347 2.178502 2.774709 2.797944 5.140228 7.616746 8.709545 8.048342 9.995265 9.443979 10.359935 1.776670 0.000000 9.534108 2.646851 4.662769 4.734366 2.186964 1.107082 2.816475 2.162668 4.254564 3.977750 6.131659 6.942975 6.949435 8.314608 8.327627 8.961075 2.542312 3.102649 0.000000 9.535954 2.647168 4.661657 4.734848 2.186989 1.107082 2.816271 2.162593 4.254544 3.977137 6.132154 6.944278 6.949143 8.315790 8.327504 8.961622 3.102643 2.542616 1.779898 0.000000 12.056382 5.116845 6.948943 7.287099 2.178567 2.800136 1.108993 4.217240 2.181640 6.441157 8.693155 9.500952 9.461517 10.882414 10.856262 11.531709 2.532123 3.092710 2.585260 3.136968 0.000000 12.058005 5.117092 6.948078 7.287493 2.178577 2.800309 1.108991 4.217171 2.181627 6.440775 8.693553 9.502025 9.461259 10.883411 10.856120 11.532151 3.092693 2.532074 3.137580 2.585224 1.774827 0.000000 9.096248 2.119531 2.709292 3.958200 2.829677 2.198577 4.269120 1.105929 5.293072 2.698310 5.143077 6.336277 5.473312 7.543878 6.857766 7.806604 3.158928 2.606246 3.101437 2.535492 4.799248 4.455399 0.000000 9.094806 2.119506 2.711220 3.958044 2.829341 2.198594 4.269084 1.105943 5.292774 2.699500 5.142870 6.335311 5.473934 7.543007 6.858170 7.806321 2.606165 3.157914 2.535890 3.101411 4.455804 4.799168 1.791733 0.000000 13.885558 6.583444 7.814655 8.817811 2.841260 4.280941 2.198647 5.274780 1.106285 7.696185 10.161002 11.189165 10.645069 12.512242 12.045415 12.939235 3.161901 2.612555 4.819982 4.478155 3.108451 2.548026 5.218752 5.516400 0.000000 13.884047 6.583120 7.815224 8.817354 2.841088 4.280721 2.198641 5.274664 1.106289 7.696345 10.160519 11.188137 10.645124 12.511248 12.045366 12.938686 2.612196 3.161848 4.477847 4.819769 2.548164 3.108442 5.516815 5.218319 1.785894 0.000000 14.350656 7.201278 8.767615 9.443947 3.536128 4.772068 2.202218 6.055987 1.105292 8.458265 10.841696 11.739638 11.488135 13.111077 12.898373 13.678557 3.813668 3.813882 4.941632 4.941589 2.527829 2.527945 6.280788 6.280578 1.786482 1.786485 0.000000 5.174588 2.280073 3.221627 1.022327 6.004970 4.503109 7.002728 3.769914 8.450270 2.040313 2.098711 2.565139 3.393211 3.963417 4.540398 4.798776 6.347415 6.348273 4.426803 4.428082 6.957029 6.958016 4.238026 4.237198 8.731755 8.730868 9.197403 0.000000 2.895796 4.611324 4.940291 2.649366 8.343338 6.828706 9.284677 6.093338 10.759018 4.036449 2.195667 1.095099 3.459495 2.171624 3.913314 3.450484 8.674510 8.675992 6.671525 6.673480 9.173437 9.175055 6.479746 6.478257 11.052113 11.050680 11.463680 2.344427 0.000000 5.727481 4.156902 2.230027 2.744710 7.446802 6.382716 8.870076 4.942476 9.999519 2.752646 2.178031 3.447689 1.091348 3.900741 2.184950 3.459482 7.437794 7.436609 6.661218 6.660226 9.079374 9.078539 4.867142 4.868632 10.033256 10.033816 10.981583 3.754700 4.360486 0.000000 4.965510 6.515947 4.737972 4.655389 9.948073 8.835497 11.353398 7.430011 12.505305 5.126387 3.431771 3.913543 2.165913 3.406845 1.095222 2.169154 9.932163 9.931378 9.046248 9.045699 11.525718 11.525186 7.346540 7.347389 12.533122 12.533415 13.480272 5.509010 5.008531 2.508025 0.000000 2.933804 7.570972 6.410529 5.360328 11.319148 10.000178 12.575896 8.787422 13.886659 6.342293 3.942927 3.453029 3.462754 2.181025 2.193778 1.092871 11.427133 11.427441 10.049062 10.049626 12.621604 12.622062 8.860860 8.860556 14.013722 14.013152 14.768389 5.870282 4.346499 4.368782 2.518256 0.000000 C12H16ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:9,7,5,6,15,16,13,8,12,14,11,10,1,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s7;s2s3s4;s4;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5315015 0.1139060 0.1063777 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= 8778 NPrTT= 43748 LenC2= 6987 LenP2D= 22244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.82212453291 -1130.75076807182 0.071356461091 -1131.05405732532 -0.303289253495 -1130.99143306721 0.062624258109 -1131.15910346282 -0.167670395615 -1131.20262685567 -0.043523392852 -1131.20328312878 -0.000656273103 -1131.20353394735 -0.000250818573 -1131.20354384780 -0.000009900454 -1131.20359186056 -0.000048012753 -1131.20359108212 0.000000778441 -1131.20359218307 -0.000001100952 -1131.20359223718 -0.000000054112 -1131.20359227534 -0.000000038156 -1131.20359228094 -0.000000005603 -1131.20359228125 -0.000000000310 -1131.20359228124 0.000000000011 -1131.20359228125 -0.000000000013 -1131.20359228 18 1.126565307084e+03 -4.814148089713e+03 1.477841581500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084838. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.64D+02 1.33D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 9.73D+01 2.73D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 6.57D-01 1.12D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 4.36D-04 2.24D-03. 64 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 8.44D-08 3.27D-05. 10 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 5.37D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 9.27D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.193 8.219 151.567 -0.016 0.011 83.197 355.712 20.436 307.153 -0.052 0.035 131.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.900S 2017-11-27T11:03:50.000+01:00 -100.70403 -18.80757 -18.75940 -14.05674 -10.05808 -9.97342 -9.97241 -9.95772 -9.92635 -9.92098 -9.91874 -9.91095 -9.90339 -9.90047 -9.89705 -9.88548 -9.18307 -7.00882 -6.99509 -6.99478 -1.01771 -0.93655 -0.88382 -0.80980 -0.76129 -0.73641 -0.70396 -0.68548 -0.67225 -0.62834 -0.58990 -0.57366 -0.54601 -0.52651 -0.52027 -0.50554 -0.47563 -0.45348 -0.44879 -0.42120 -0.41989 -0.40503 -0.39955 -0.39493 -0.38773 -0.37880 -0.37440 -0.36130 -0.34624 -0.34195 -0.33832 -0.32584 -0.31201 -0.31096 -0.30185 -0.29777 -0.28936 -0.28478 -0.27375 -0.27061 -0.25814 -0.23759 -0.22825 -0.20663 -0.05585 -0.04986 -0.01839 -0.00319 0.04121 0.05843 0.07710 0.08262 0.09171 0.09931 0.10740 0.12324 0.13133 0.13472 0.13937 0.14329 0.14435 0.15717 0.15826 0.17244 0.17252 0.17703 0.18725 0.19083 0.19647 0.19822 0.21031 0.22221 0.23261 0.23423 0.24377 0.25157 0.25536 0.26863 0.27014 0.27200 0.27409 0.28914 0.29474 0.30324 0.30492 0.31282 0.31839 0.32208 0.33696 0.34094 0.34750 0.34830 0.35903 0.37489 0.37767 0.38747 0.39640 0.40053 0.40858 0.41449 0.42327 0.42770 0.43951 0.46520 0.47250 0.48080 0.48152 0.49662 0.49909 0.51163 0.51973 0.56184 0.58369 0.59855 0.61068 0.61789 0.63681 0.67017 0.67204 0.68608 0.70037 0.73233 0.76678 0.77757 0.81263 0.82381 0.82862 0.83506 0.86292 0.87798 0.90026 0.90392 0.92593 0.95798 0.96392 0.97911 0.98466 0.99748 1.00068 1.01983 1.02827 1.06900 1.07797 1.08320 1.11967 1.12658 1.12839 1.14435 1.15511 1.17624 1.18790 1.22393 1.29546 1.29931 1.32766 1.41640 1.43629 1.47232 1.67008 1.72619 5.87386 5.90653 5.90861 8.80586 22.26477 22.37719 22.47738 22.51624 22.54833 22.55336 22.60942 22.62973 22.65100 22.66336 22.66677 22.76013 31.48510 41.50848 41.52958 217.70762 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.068051 -0.308741 -0.266488 -0.468161 -0.342571 -0.385322 -0.351990 -0.264452 -0.691626 0.258815 0.512821 -0.438963 -0.370361 -0.040691 -0.187384 -0.259149 0.190284 0.190286 0.209701 0.209685 0.197131 0.197148 0.227076 0.227029 0.210894 0.210887 0.218787 0.334324 0.253125 0.305511 0.232806 0.257639 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 Cl O O N C C C C C C C C C C C C -0.068051 -0.308741 -0.266488 -0.133837 0.038000 0.034064 0.042289 0.189653 -0.051057 0.258815 0.512821 -0.185838 -0.064850 -0.040691 0.045422 -0.001511 0.00000 1.14660616e+00 -3.26415853e-01 -3.73945614e-04 2.47193447e+02 8.21913516e+00 1.51567012e+02 -1.64925446e-02 1.11393672e-02 8.31966855e+01 -40.1238 -2.4768 -2.2679 -0.0030 -0.0028 -0.0023 16.4291 20.9219 35.8722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.4123 20.7920 35.8102 58.7772 63.0501 84.9119 108.5972 112.4583 162.8430 179.1409 185.9638 190.4060 237.0436 251.6243 254.1954 320.8821 360.3609 406.8786 412.3483 438.9620 460.0990 560.0823 609.7257 641.7822 664.2815 684.5402 703.5225 727.0171 729.9240 762.9632 788.2939 842.0989 853.4531 861.0888 884.7690 908.6365 921.9051 963.7324 978.4339 989.4832 1008.9333 1026.5363 1068.9527 1073.9707 1077.7644 1097.0134 1126.7000 1152.4728 1162.2347 1180.7925 1203.2653 1249.4850 1252.1401 1257.3754 1280.1012 1290.2513 1308.3327 1315.8685 1352.4246 1366.5511 1380.7998 1391.5025 1415.4911 1465.0105 1466.3307 1475.1340 1475.4490 1479.1326 1484.2246 1489.7353 1515.5615 1585.8654 1615.1478 1662.8841 2957.2120 2968.9962 2974.2848 2989.2340 2996.9052 3000.9024 3023.9798 3044.5491 3070.3795 3074.2031 3075.6344 3146.5811 3147.7705 3179.6952 3194.2359 3543.7434 1.7583 3.9798 5.4327 5.9238 4.1661 2.2401 4.9311 2.5128 3.3187 6.0582 5.2911 4.9994 1.0924 4.2953 7.3539 4.2093 5.8242 6.7450 5.1785 3.0428 3.4319 4.1081 6.4552 1.3707 7.4517 2.3292 5.6440 1.0705 8.6917 1.1069 1.3165 1.1770 5.8146 1.5879 2.5337 1.3642 3.9065 1.1547 5.9351 1.3102 4.9652 5.2043 2.4198 2.0253 2.6005 1.5278 2.6217 1.5091 3.2835 1.0896 1.4122 1.5507 1.4181 1.2141 1.0969 1.0891 1.5268 1.3474 1.5566 2.0638 2.7041 1.2219 3.1806 1.0680 1.0821 1.0875 2.4996 1.0423 1.0768 1.0965 2.3082 5.1664 6.5107 8.4569 1.0586 1.0592 1.0362 1.0596 1.0990 1.0565 1.1028 1.1043 1.1018 1.0993 1.1072 1.0902 1.0915 1.0951 1.0959 1.0762 0.0012 0.0010 0.0041 0.0121 0.0098 0.0095 0.0343 0.0187 0.0519 0.1145 0.1078 0.1068 0.0362 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