Gaussian 09 GINC-KIMIK2078 CBGUSER 000282640 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.6323999999998 0 1 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000282640.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 000282640 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 21 19 21 33 6 6 10 14 10 11 8 9 12 10 13 11 15 16 17 22 18 23 21 24 25 19 26 20 27 18 28 29 20 30 31 32 1.7232 1.4261 0.9915 1.1952 1.3498 1.4543 1.4969 1.322 1.4044 1.4193 1.4564 1.4183 1.4647 1.417 1.4183 1.4177 1.4243 1.3823 1.0915 1.3829 1.0917 1.5392 1.1147 1.1138 1.381 1.0923 1.379 1.0926 1.4121 1.091 1.0901 1.4144 1.0918 1.1052 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 10 10 3 8 8 9 7 7 10 7 7 11 4 4 5 5 5 9 7 7 17 8 8 18 4 4 4 21 21 24 9 9 19 11 11 20 12 12 18 13 13 17 1 1 15 16 16 19 2 2 2 14 14 31 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 33 10 14 14 11 4 9 12 12 10 13 13 11 15 15 5 8 8 9 16 16 17 22 22 18 23 23 21 24 25 24 25 25 19 26 26 20 27 27 18 28 28 17 29 29 15 20 20 19 30 30 14 31 32 31 32 32 109.9842 117.3317 123.5048 118.642 119.3521 117.9811 119.3661 119.054 121.5757 117.0483 119.3365 123.6072 118.4654 122.9942 118.5387 115.7653 120.2847 123.9472 121.7793 117.3782 120.838 120.6505 119.2247 120.1248 120.5604 120.0064 119.433 112.7208 107.6451 109.6518 110.1641 109.3496 107.1466 119.3444 119.8602 120.7954 119.7529 118.9843 121.2627 120.2145 120.4211 119.364 120.162 120.3821 119.4559 119.3135 118.1979 122.4886 119.0361 121.1537 119.8101 110.8455 109.6059 102.9746 112.4587 111.1134 109.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 10 14 6 6 14 14 6 6 6 10 10 10 11 11 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 15 15 7 7 11 11 5 5 9 9 7 7 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 9 9 26 26 11 11 27 27 12 12 28 28 1 1 15 15 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 6 6 10 10 10 10 14 14 14 14 14 14 10 10 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 14 31 32 3 3 5 8 5 8 21 24 25 21 24 25 4 8 9 16 10 13 10 13 11 15 11 15 17 22 17 22 4 5 4 5 18 23 18 23 5 16 5 16 19 26 19 26 20 27 20 27 18 28 18 28 17 29 17 29 2 31 32 2 31 32 2 31 32 1 20 1 20 19 30 19 30 13 29 13 29 16 30 16 30 -61.5849 63.1349 179.5157 175.2536 3.6649 -125.7169 54.8696 46.2943 -133.1192 77.9375 -43.7547 -159.9924 -93.5475 144.7603 28.5225 179.8812 -0.7293 -1.1913 179.5711 -1.4367 177.5755 179.2959 -1.6919 -0.2885 -179.8023 178.9598 -0.554 0.7705 -179.2781 -178.4801 1.4713 -178.595 2.0418 2.439 -176.9242 1.4539 -178.4227 -179.6024 0.521 1.6821 -179.1063 -178.782 0.4295 179.2536 -0.7476 -0.2599 179.7389 178.9303 -0.9563 -0.315 179.7985 0.423 -179.809 -179.5279 0.2401 -0.2632 179.6844 179.6142 -0.4382 98.1583 -24.929 -147.978 -141.5869 95.3258 -27.7232 -24.082 -147.1693 89.7817 -179.9778 -0.023 0.0235 179.9783 0.0271 -179.9439 179.911 -0.06 -0.6866 179.3653 179.543 -0.4051 -179.9018 0.0695 0.1428 -179.8858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10418 LenP2D= 33752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00612 0.00844 0.01215 0.01383 0.01525 0.01598 0.01692 0.01742 0.01761 0.01806 0.01981 0.01995 0.02004 0.02012 0.02051 0.02083 0.02085 0.02118 0.02119 0.02127 0.02150 0.02156 0.02212 0.02231 0.04020 0.04594 0.05399 0.05988 0.06355 0.09779 0.11316 0.13252 0.14897 0.15911 0.15922 0.15999 0.16000 0.16006 0.16034 0.16135 0.20704 0.21084 0.22007 0.22218 0.22634 0.23211 0.23889 0.24421 0.24678 0.24807 0.24932 0.24995 0.25131 0.25946 0.27942 0.28612 0.31196 0.31614 0.32234 0.32697 0.32754 0.33143 0.34269 0.34516 0.34580 0.34608 0.34655 0.34696 0.34756 0.34801 0.36960 0.38089 0.38932 0.39313 0.40143 0.40645 0.41999 0.42549 0.43015 0.43834 0.44377 0.44720 0.46976 0.47312 0.48273 0.49553 0.50539 0.53713 0.55863 0.64550 0.81113 0.87066 RFO step: Lambda=-5.80332653D-07. 1 2 0.00095269 0.00000047 0.00000048 0.00000025 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 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 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 3.44056 2.74054 1.92948 2.41117 2.69143 2.70295 2.81528 2.52127 2.63273 2.73367 2.76479 2.69563 2.76404 2.70065 2.71521 2.69361 2.69506 2.64554 2.06644 2.64461 2.06059 2.93551 2.08807 2.08505 2.64013 2.06403 2.64411 2.06789 2.68677 2.06949 2.06857 2.68280 2.06601 2.09980 2.08971 1.85245 2.03885 2.10096 2.13662 2.10738 1.98462 2.08211 2.06957 2.13129 2.04541 2.08012 2.15706 2.05864 2.15983 2.06463 1.99680 2.13827 2.14776 2.12386 2.05398 2.10510 2.11517 2.09205 2.07591 2.10850 2.08628 2.08824 2.00492 1.83862 1.87770 1.91038 1.90903 1.92142 2.08783 2.11558 2.07978 2.10214 2.07133 2.10970 2.09632 2.09321 2.09360 2.09616 2.09190 2.09511 2.07504 2.06828 2.13987 2.06678 2.11506 2.10134 1.96381 1.95543 1.87100 1.90529 1.87887 1.88603 -0.59901 1.55560 -2.66132 3.06219 0.04228 -2.46770 0.70145 0.54952 -2.56452 1.55960 -0.54400 -2.59348 -1.45332 2.72627 0.67680 -3.13545 -0.02158 -0.02337 3.14150 -0.01941 3.08636 -3.13903 -0.03326 -0.02105 3.13438 3.09776 -0.03000 0.01921 -3.13347 -3.09976 0.03074 -3.12898 0.04255 0.05016 -3.06150 0.02061 -3.13993 3.12395 -0.03659 0.04403 -3.12151 -3.11063 0.00701 3.12377 -0.01840 -0.00395 3.13708 3.11344 -0.02257 -0.00514 -3.14115 0.00819 3.13829 -3.12241 0.00769 0.00692 -3.14010 -3.11571 0.02046 1.35318 -0.82912 -2.87234 -2.86636 1.23452 -0.80869 -0.75988 -2.94219 1.29779 3.14125 -0.00105 0.00022 3.14110 0.00010 -3.13884 3.13599 -0.00296 -0.02160 3.12544 3.13149 -0.00467 -3.13926 -0.00030 0.00304 -3.14118 -0.00004 0.00005 -0.00015 0.00024 -0.00023 0.00008 -0.00007 0.00011 0.00005 0.00000 -0.00010 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00010 0.00006 -0.00007 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00001 -0.00016 0.00010 0.00005 -0.00015 -0.00003 0.00009 0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00018 0.00005 0.00002 0.00011 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00017 0.00003 0.00005 0.00004 0.00007 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00007 0.00000 -0.00001 0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00007 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00002 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00004 -0.00009 0.00000 0.00008 -0.00008 0.00004 0.00003 0.00001 -0.00005 0.00003 -0.00002 0.00004 0.00005 -0.00007 0.00001 0.00005 0.00003 0.00006 -0.00002 0.00018 -0.00016 0.00000 0.00006 0.00006 -0.00001 0.00001 0.00006 0.00002 0.00002 0.00007 0.00005 0.00002 -0.00009 -0.00029 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-0.00092 -0.00060 -0.00078 -0.00048 -0.00016 -0.00034 -0.00001 0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00013 0.00009 0.00013 0.00027 0.00008 0.00021 -0.00015 -0.00010 -0.00018 -0.00014 3.44043 2.74079 1.92935 2.41137 2.69107 2.70316 2.81545 2.52142 2.63278 2.73373 2.76460 2.69553 2.76402 2.70066 2.71517 2.69354 2.69507 2.64554 2.06649 2.64461 2.06060 2.93537 2.08815 2.08491 2.64013 2.06408 2.64411 2.06790 2.68680 2.06948 2.06857 2.68285 2.06601 2.09966 2.08976 1.85225 2.03932 2.10087 2.13627 2.10737 1.98490 2.08213 2.06966 2.13118 2.04546 2.08010 2.15704 2.05867 2.15970 2.06474 1.99683 2.13834 2.14769 2.12390 2.05404 2.10501 2.11511 2.09206 2.07597 2.10846 2.08619 2.08838 2.00469 1.83864 1.87732 1.91087 1.90900 1.92154 2.08782 2.11551 2.07985 2.10217 2.07130 2.10971 2.09634 2.09317 2.09362 2.09619 2.09190 2.09508 2.07504 2.06833 2.13982 2.06679 2.11502 2.10137 1.96369 1.95513 1.87114 1.90549 1.87894 1.88606 -0.59752 1.55705 -2.65993 3.06237 0.04211 -2.46756 0.70099 0.55004 -2.56460 1.55982 -0.54427 -2.59372 -1.45351 2.72558 0.67613 -3.13518 -0.02071 -0.02340 3.14148 -0.01898 3.08705 -3.13880 -0.03277 -0.02072 3.13453 3.09829 -0.02964 0.01895 -3.13355 -3.10022 0.03046 -3.12939 0.04149 0.04947 -3.06284 0.02018 -3.14032 3.12380 -0.03670 0.04347 -3.12208 -3.11103 0.00661 3.12421 -0.01792 -0.00368 3.13738 3.11369 -0.02242 -0.00489 -3.14099 0.00813 3.13829 -3.12265 0.00751 0.00703 -3.14013 -3.11563 0.02040 1.35204 -0.82995 -2.87334 -2.86728 1.23392 -0.80947 -0.76036 -2.94235 1.29745 3.14124 -0.00103 0.00017 3.14109 0.00014 -3.13885 3.13612 -0.00287 -0.02147 3.12570 3.13157 -0.00445 -3.13941 -0.00040 0.00286 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000048 0.003709 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.141616e-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 R33 R34 R35 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 21 19 21 33 6 6 10 14 10 11 8 9 12 10 13 11 15 16 17 22 18 23 21 24 25 19 26 20 27 18 28 29 20 30 31 32 1.8207 1.4502 1.021 1.2759 1.4242 1.4303 1.4898 1.3342 1.3932 1.4466 1.4631 1.4265 1.4627 1.4291 1.4368 1.4254 1.4262 1.4 1.0935 1.3995 1.0904 1.5534 1.105 1.1034 1.3971 1.0922 1.3992 1.0943 1.4218 1.0951 1.0946 1.4197 1.0933 1.1112 1.1058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 6 6 10 10 3 8 8 9 7 7 10 7 7 11 4 4 5 5 5 9 7 7 17 8 8 18 4 4 4 21 21 24 9 9 19 11 11 20 12 12 18 13 13 17 1 1 15 16 16 19 2 2 2 14 14 31 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 33 10 14 14 11 4 9 12 12 10 13 13 11 15 15 5 8 8 9 16 16 17 22 22 18 23 23 21 24 25 24 25 25 19 26 26 20 27 27 18 28 28 17 29 29 15 20 20 19 30 30 14 31 32 31 32 32 106.1374 116.8174 120.3761 122.4193 120.7442 113.7104 119.2961 118.5774 122.114 117.1931 119.1823 123.5903 117.9514 123.7493 118.2947 114.4084 122.514 123.0577 121.6884 117.6846 120.6133 121.1905 119.8657 118.9408 120.8083 119.5353 119.6475 114.8737 105.3451 107.5842 109.4565 109.3794 110.0892 119.6239 121.2137 119.1623 120.4438 118.6784 120.8771 120.1101 119.9322 119.9545 120.1011 119.857 120.0412 118.8908 118.5038 122.6054 118.4177 121.184 120.3981 112.5178 112.0379 107.2006 109.1648 107.6514 108.0616 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 33 33 33 10 14 6 6 14 14 6 6 6 10 10 10 11 11 10 10 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 15 15 7 7 11 11 5 5 9 9 7 7 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 9 9 26 26 11 11 27 27 12 12 28 28 1 1 15 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 21 21 21 6 6 10 10 10 10 14 14 14 14 14 14 10 10 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 14 31 32 3 3 5 8 5 8 21 24 25 21 24 25 4 8 9 16 10 13 10 13 11 15 11 15 17 22 17 22 4 5 4 5 18 23 18 23 5 16 5 16 19 26 19 26 20 27 20 27 18 28 18 28 17 29 17 29 2 31 32 2 31 32 2 31 32 1 20 1 20 19 30 19 30 13 29 13 29 16 30 16 -34.321 89.1292 -152.4824 175.4507 2.4225 -141.3888 40.19 31.4852 -146.936 89.3582 -31.169 -148.5952 -83.2689 156.2038 38.7777 -179.648 -1.2364 -1.339 179.9948 -1.1119 176.8356 -179.8529 -1.9055 -1.2062 179.5865 177.4884 -1.7188 1.1005 -179.5349 -177.6032 1.7614 -179.2774 2.4379 2.8739 -175.4108 1.1807 -179.9048 178.989 -2.0965 2.5229 -178.8495 -178.2257 0.4019 178.9786 -1.0541 -0.2261 179.7412 178.3869 -1.2933 -0.2944 -179.9745 0.4693 179.811 -178.9012 0.4406 0.3964 -179.9147 -178.5168 1.172 77.5317 -47.5053 -164.5727 -164.2301 70.7329 -46.3345 -43.5379 -168.5749 74.3577 179.9805 -0.0601 0.0126 179.972 0.0057 -179.8424 179.6788 -0.1694 -1.2375 179.0743 179.421 -0.2673 -179.8664 -0.017 0.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 289.6323999999998 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.193052 0.000000 10.049615 4.578852 0.000000 8.094820 3.330882 2.182732 0.000000 5.898492 3.060180 4.378280 2.352502 0.000000 8.913787 4.316962 1.195157 1.349845 3.396805 0.000000 5.209237 5.845539 5.543139 3.799303 2.853648 4.362916 0.000000 6.463481 5.125681 4.187116 2.531593 2.460901 3.033763 1.419293 0.000000 4.002626 5.429088 6.192953 4.253331 2.466165 5.029419 1.456430 2.482528 0.000000 6.683438 3.683393 3.485487 1.454299 1.322040 2.395773 2.459800 1.464750 2.800000 0.000000 4.495420 4.124231 5.676632 3.661102 1.404406 4.611200 2.470197 2.828462 1.418302 2.353794 0.000000 5.453629 7.245930 6.500276 4.975609 4.271717 5.348707 1.418343 2.445669 2.509224 3.764275 3.780707 0.000000 7.656383 6.067792 4.034761 2.983839 3.755543 3.044592 2.448013 1.416957 3.777024 2.539844 4.244692 2.802552 0.000000 8.720304 2.442404 2.744619 1.496855 2.919755 2.508652 4.903316 3.750724 5.125208 2.538201 4.272124 6.134840 4.225698 0.000000 2.684524 6.540256 7.591399 5.666528 3.740022 6.421958 2.525790 3.799659 1.417650 4.214913 2.437725 2.971182 4.972500 6.484680 0.000000 3.977504 4.235971 6.729948 4.765185 2.416763 5.755170 3.787671 4.252028 2.472103 3.629380 1.424308 4.979331 5.667869 5.098516 2.825810 0.000000 6.806066 7.912229 6.386150 5.200470 5.100563 5.336467 2.433396 2.812812 3.772370 4.276179 4.903053 1.382290 2.422509 6.416843 4.353064 6.202290 0.000000 7.802327 7.395861 5.264651 4.366060 4.892160 4.330472 2.815989 2.431593 4.271972 3.794864 5.091226 2.422651 1.382865 5.585932 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22404 0.97444 1.00974 1.08851 0.92558 1.78301 1.80373 1.80218 0.22828 0.22678 0.22757 0.67948 0.94120 0.91411 0.51753 0.94581 0.95863 1.13228 0.85956 0.94116 0.88980 0.98855 1.19850 1.27878 0.20359 0.44995 0.50276 1.13255 0.85901 0.98199 0.89669 0.98338 1.12856 1.25522 0.17400 0.37783 0.42071 1.15938 0.83067 0.84171 0.73230 0.95919 1.08165 0.99160 0.11894 0.31954 0.15694 1.15965 0.83034 0.87369 0.77404 0.97388 1.11118 0.86796 -0.01131 0.19068 0.29826 1.16020 0.82976 0.94476 0.81589 0.95850 0.89776 0.93091 0.02086 0.21738 0.19525 1.17431 0.81371 0.75337 0.44667 0.92322 0.92759 0.77204 -0.21628 -0.12474 0.21373 1.17428 0.81375 0.75163 0.45881 0.92614 0.90999 0.79590 -0.22471 -0.04227 0.21472 1.17428 0.81372 0.75320 0.43891 0.92690 0.92050 0.78401 -0.18361 -0.16579 0.21170 1.17435 0.81388 0.76823 0.34311 0.82255 0.92114 0.80611 -0.06379 0.18167 0.21000 1.17432 0.81381 0.76097 0.38912 0.84938 0.94485 0.80629 0.11036 -0.01497 0.21322 1.17432 0.81398 0.75094 0.54151 0.94996 0.92128 0.76686 0.17018 0.04166 0.23446 1.17435 0.81393 0.75534 0.56068 0.96234 0.92076 0.74370 0.16324 0.03220 0.21953 1.17434 0.81418 0.73662 0.64351 0.92974 0.85414 0.84804 0.19520 0.07750 0.15038 1.17428 0.81394 0.74520 0.54630 0.92305 0.93637 0.78889 0.05045 0.09530 0.22123 1.17437 0.81397 0.75644 0.53646 0.93516 0.93549 0.75169 0.02163 0.14913 0.22395 1.17439 0.81405 0.75656 0.53337 0.92731 0.94995 0.73974 0.00327 0.12194 0.22994 1.17437 0.81409 0.75555 0.53202 0.92445 0.94792 0.75240 0.01343 0.10187 0.23794 1.17436 0.81388 0.74899 0.66047 0.79839 0.96930 0.83067 -0.06170 0.04426 0.24941 1.17435 0.81403 0.75277 0.54317 0.93378 0.92538 0.77134 0.01865 0.07030 0.22252 1.17440 0.81429 0.74954 0.57642 0.83563 0.81995 0.94013 0.11830 0.08170 0.18746 0.51965 0.25264 0.51343 0.23208 0.50384 0.25649 0.50195 0.24339 0.51479 0.23933 0.51230 0.22437 0.51694 0.24248 0.51680 0.24056 0.51184 0.22465 0.51505 0.27475 0.51414 0.26619 0.47547 0.16083 2.9041 3.2980 1.4253 4.6197 -137.5826 -119.3646 -134.3323 -2.4960 -7.4991 4.3245 -7.1561 11.0619 -3.9058 -2.4960 -7.4991 4.3245 -73.6833 97.9104 -55.4452 15.1339 11.8020 17.6630 -29.6784 -2.1694 -36.7661 -17.2011 -6712.1070 -2912.7761 -341.1470 223.0050 -322.8051 -92.4657 221.1212 -143.2878 196.2661 -1507.3506 -1162.8954 -642.4730 85.9241 12.1188 34.9583 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 0 289.6323999999998 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.846573 0.000000 10.304190 4.619552 0.000000 8.196946 3.212823 2.262291 0.000000 6.009992 2.701351 4.499896 2.324473 0.000000 9.132349 4.307504 1.275936 1.424243 3.520182 0.000000 5.324713 5.544735 5.636911 3.818508 2.856958 4.375770 0.000000 6.603319 4.892357 4.232447 2.536593 2.459365 2.985966 1.446597 0.000000 4.112783 5.052959 6.317854 4.258143 2.471535 5.106231 1.463061 2.510867 0.000000 6.823041 3.449327 3.554889 1.430341 1.334199 2.431555 2.483126 1.462665 2.831153 0.000000 4.618165 3.696452 5.799450 3.633955 1.393183 4.721294 2.485094 2.844524 1.436828 2.370967 0.000000 5.578179 6.966376 6.576093 5.003758 4.282666 5.322751 1.426467 2.470143 2.528693 3.787682 3.809836 0.000000 7.803830 5.934345 4.032649 3.022782 3.769427 2.904937 2.480137 1.429122 3.813111 2.548475 4.272066 2.826077 0.000000 8.816474 2.498349 2.693702 1.489783 2.860452 2.528599 4.998127 3.846334 5.162511 2.559322 4.225755 6.261040 4.386924 0.000000 2.779313 6.132046 7.730237 5.676385 3.747679 6.511559 2.547446 3.842500 1.425396 4.252897 2.457195 3.013574 5.025695 6.519660 0.000000 4.091536 3.762495 6.865145 4.729823 2.412709 5.895882 3.803244 4.269750 2.487058 3.647169 1.426166 5.012155 5.696774 5.000333 2.838887 0.000000 6.946054 7.705973 6.433248 5.248476 5.124987 5.261729 2.462341 2.844489 3.809977 4.305903 4.945639 1.399959 2.444538 6.586937 4.412993 6.248659 0.000000 7.951446 7.258451 5.276107 4.421318 4.917700 4.207338 2.851994 2.459587 4.314130 3.819754 5.131733 2.445075 1.399465 5.773269 5.254496 6.536624 1.421779 0.000000 1.820667 6.133344 8.513023 6.387841 4.189622 7.361979 3.806191 4.947931 2.439745 5.031035 2.797516 4.408324 6.240988 7.002442 1.397094 2.421551 5.806679 6.597790 0.000000 2.792362 5.114587 8.163823 6.021347 3.700560 7.128746 4.328366 5.151705 2.866992 4.820340 2.452332 5.264924 6.552894 6.376192 2.470807 1.399205 6.620889 7.175398 1.419675 0.000000 8.943291 1.450234 3.412916 2.565022 3.205483 3.414097 5.806445 4.826576 5.672368 3.393109 4.489304 7.166080 5.567462 1.553403 6.924976 4.911866 7.658926 6.958520 7.164015 6.304787 0.000000 4.904941 7.630968 7.620667 5.966172 4.938736 6.356692 2.187257 3.466086 2.764325 4.667354 4.185848 1.093510 3.919398 7.166985 2.688337 5.176219 2.153425 3.429888 4.042556 5.132545 7.984079 0.000000 8.759857 5.869307 3.182813 2.705258 4.117118 2.244888 3.468605 2.183529 4.690214 2.789223 4.902046 3.916403 1.090419 3.987585 5.984685 6.296376 3.431368 2.158062 7.128927 7.292284 5.243856 5.009685 0.000000 9.864476 3.420733 2.270196 2.076449 3.908312 2.581977 5.763858 4.481185 6.107283 3.383073 5.272682 6.920723 4.707280 1.104961 7.492710 6.098079 7.051913 6.062917 8.050434 7.467349 2.185742 7.891669 4.072082 0.000000 8.416207 2.642283 3.668085 2.104767 2.774839 3.360157 4.899540 3.915683 4.938904 2.700341 3.981899 6.162978 4.571994 1.103361 6.223327 4.663686 6.581677 5.889225 6.638128 5.992858 2.183559 7.001935 4.324256 1.809936 0.000000 2.881016 7.151102 8.337079 6.381472 4.659877 7.081705 2.818497 4.249868 2.199631 4.953941 3.461076 2.728821 5.218667 7.344901 1.092238 3.930455 4.073656 5.152529 2.152211 3.446835 7.859338 2.038527 6.258611 8.260486 7.065565 0.000000 4.966266 3.047312 6.797468 4.757107 2.613066 5.983948 4.659110 4.865407 3.467501 3.946057 2.174687 5.955369 6.266264 4.724426 3.932934 1.094280 7.119407 7.251856 3.425936 2.174111 4.362617 6.208382 6.716496 5.821533 4.393753 5.024661 0.000000 7.375846 8.794839 7.396085 6.322985 6.194661 6.260882 3.451951 3.939597 4.691694 5.400950 5.924176 2.165449 3.434385 7.662234 5.062862 7.169699 1.095126 2.185324 6.451965 7.406092 8.751134 2.475577 4.332337 8.090217 7.643482 4.513877 8.088953 0.000000 8.994426 8.091922 5.542610 5.080746 5.888692 4.639799 3.946584 3.449842 5.408526 4.708438 6.196955 3.435043 2.163799 6.394601 6.326301 7.609485 2.185858 1.094642 7.680085 8.268836 7.645040 4.329047 2.483884 6.517312 6.565911 6.163303 8.293412 2.516596 0.000000 2.916693 5.565642 9.024546 6.906149 4.587108 8.049404 5.421632 6.217260 3.960059 5.787746 3.451303 6.334249 7.627029 7.112101 3.453040 2.176510 7.700180 8.268230 2.186665 1.093285 6.874400 6.139635 8.337746 8.211333 6.698929 4.333803 2.526880 8.461765 9.361441 0.000000 9.332029 2.132407 3.018684 2.736403 3.631549 3.152787 6.030690 4.997854 5.996003 3.653550 4.906135 7.341180 5.632685 2.186561 7.261140 5.400573 7.760208 7.007122 7.561239 6.764732 1.111164 8.184919 5.243737 2.586950 3.089439 8.152914 4.913878 8.836367 7.641510 7.357266 0.000000 9.798818 2.067491 3.968197 3.465552 4.186079 4.234609 6.811133 5.810104 6.654878 4.390973 5.429325 8.165763 6.476856 2.162792 7.880791 5.722424 8.627575 7.872981 8.044759 7.098795 1.105826 8.988072 6.065320 2.402677 2.585847 8.835912 5.050666 9.716353 8.505813 7.575642 1.794285 0.000000 6.977525 1.021038 4.543660 2.757808 1.706051 3.958722 4.555963 4.012467 4.032819 2.622325 2.690439 5.981295 5.164545 2.473918 5.135601 2.925672 6.781121 6.434657 5.222254 4.314559 1.992189 6.619416 5.245721 3.545430 2.514175 6.142051 2.423220 7.862024 7.327493 4.903108 2.572690 2.857188 0.000000 0.4205546 0.1892434 0.1325120 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= 230 230 230 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10418 LenP2D= 33710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.73D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1351.92071201373 -1351.38539087942 0.535321134308 -1351.88763133443 -0.502240455012 -1352.19160411564 -0.303972781214 -1352.20085978543 -0.009255669790 -1352.25200011523 -0.051140329798 -1352.25426866812 -0.002268552889 -1352.25485391133 -0.000585243205 -1352.25494405613 -0.000090144803 -1352.25496261824 -0.000018562111 -1352.25496686879 -0.000004250549 -1352.25496821638 -0.000001347592 -1352.25497154368 -0.000003327303 -1352.25497547702 -0.000003933335 -1352.25497405053 0.000001426490 -1352.25497577400 -0.000001723468 -1352.25497579600 -0.000000021999 -1352.25497579805 -0.000000002055 -1352.25497579813 -0.000000000074 -1352.25497579825 -0.000000000121 -1352.25497579817 0.000000000073 -1352.25497580 21 1.347734235737e+03 -6.570156929002e+03 2.171371975542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. 1.14255882e+00 1.29753027e+00 5.60737747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 7 7 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 0.045659619 -0.001019692 0.001011892 0.017443929 -0.020564438 0.008222699 -0.119521929 -0.022505552 -0.003885914 0.028752747 -0.021491651 0.044442761 0.003001758 -0.007905133 0.001372282 0.104022539 0.043890911 -0.028265358 0.012591260 -0.002810568 0.000306051 -0.011537700 -0.011439601 -0.001444629 0.002208935 0.006572476 -0.001167414 -0.009019072 0.009742665 -0.004390040 -0.015217002 -0.009133486 0.001906664 0.009070780 -0.006235546 0.000380568 -0.014466073 -0.004788530 0.000435247 -0.011933987 0.008357230 0.002816027 -0.006574644 0.010225397 -0.001096914 -0.013102250 0.000761831 -0.000417109 0.001690022 0.012207417 -0.001392721 -0.001699804 0.010891673 0.000246151 -0.023206496 -0.004042068 -0.000173149 0.008862231 -0.006436289 0.000742177 -0.007699982 -0.006057570 0.001834030 0.000663072 0.002438801 0.000075776 -0.000194288 -0.001292466 -0.001011798 0.004287010 0.000644491 -0.005042000 -0.001750009 0.000401830 -0.008534486 0.002702698 -0.002288089 0.000288451 -0.001000256 -0.000111803 -0.000098427 0.001902357 0.002240683 -0.000076228 -0.002236055 0.002253652 0.000036277 0.000985858 -0.001041916 0.000122461 -0.005694908 0.005714479 -0.002316342 -0.001038117 0.006258917 -0.003376127 0.002047756 0.006561946 -0.001550858 0.119521929 0.019552882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1352.28213481228 -1352.28215177312 -0.000016960837 -1352.28212362725 0.000028145875 -1352.28215369144 -0.000030064200 -1352.28213092981 0.000022761639 -1352.28213366295 -0.000002733147 -1352.28213163138 0.000002031572 -1352.28213425509 -0.000002623709 -1352.28213432782 -0.000000072735 -1352.28213433856 -0.000000010737 -1352.28213433865 -0.000000000085 -1352.28213433872 -0.000000000074 -1352.28213433868 0.000000000035 -1352.28213434 13 1.346820753114e+03 -6.551318517018e+03 2.162487411832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719941 -18.806021 -18.721883 -14.132791 -14.092125 -14.039020 -10.020048 -9.990275 -9.975307 -9.959846 -9.959417 -9.957139 -9.950929 -9.943396 -9.942898 -9.941751 -9.939791 -9.938022 -9.937621 -9.935757 -9.935191 -9.198933 -7.024735 -7.011003 -7.010527 -1.067236 -0.935612 -0.896852 -0.877961 -0.828873 -0.814033 -0.779828 -0.742288 -0.727604 -0.706460 -0.699772 -0.693898 -0.638984 -0.611942 -0.608367 -0.587132 -0.564194 -0.548717 -0.522162 -0.505948 -0.488661 -0.474292 -0.463821 -0.457905 -0.450194 -0.438084 -0.425501 -0.421507 -0.415426 -0.412297 -0.410094 -0.403372 -0.391635 -0.368062 -0.366243 -0.363111 -0.360657 -0.355248 -0.348184 -0.347341 -0.342527 -0.326049 -0.313772 -0.290248 -0.286264 -0.285145 -0.269665 -0.260541 -0.239625 -0.236542 -0.223602 -0.209257 -0.193882 -0.129859 -0.103782 -0.096553 -0.064815 -0.036288 -0.031080 -0.009796 0.053657 0.066007 0.070836 0.085403 0.089682 0.095437 0.100095 0.106975 0.115578 0.120125 0.123770 0.128625 0.133947 0.137662 0.147354 0.157854 0.167420 0.176066 0.186077 0.190134 0.192408 0.197936 0.208641 0.215929 0.223689 0.229747 0.234455 0.238714 0.244959 0.254273 0.259057 0.260724 0.265862 0.271819 0.273490 0.289910 0.294168 0.299904 0.310257 0.314547 0.319044 0.331345 0.332969 0.339508 0.343734 0.348700 0.351270 0.354031 0.355248 0.358290 0.371674 0.376525 0.379206 0.386889 0.389090 0.397280 0.400681 0.406581 0.422677 0.427352 0.437849 0.446665 0.450764 0.463373 0.470879 0.491035 0.496290 0.505007 0.514758 0.525496 0.529817 0.549944 0.559422 0.566777 0.582153 0.592729 0.603447 0.614042 0.634607 0.637618 0.643189 0.664008 0.672950 0.673741 0.677235 0.699576 0.702888 0.711276 0.735657 0.754400 0.773742 0.781136 0.804051 0.823297 0.829322 0.852298 0.879524 0.907051 0.911057 0.918139 0.935159 0.940134 0.947727 0.958273 0.976567 0.993816 1.000684 1.017283 1.023497 1.035141 1.070411 1.092460 1.116309 1.117277 1.129829 1.153598 1.155930 1.166352 1.186592 1.196909 1.216583 1.238255 1.271922 1.310147 1.337332 1.380049 1.412174 1.424709 1.481826 1.543049 1.640060 1.746900 5.858673 5.892753 5.896274 8.808243 22.229685 22.416571 22.473193 22.486437 22.537572 22.554477 22.570156 22.602565 22.616233 22.647434 22.667992 22.691498 22.722077 22.746976 22.773700 31.320347 31.473573 31.553319 41.464415 41.565135 217.712191 137.016867 29.116717 29.117835 22.048574 22.044009 22.044397 15.954835 15.955899 15.953447 15.953527 15.953066 15.952565 15.957289 15.953046 15.954490 15.960185 15.955140 15.953890 15.953869 15.953445 15.955289 21.398144 20.479057 20.497551 20.497716 2.485594 1.958781 2.461129 2.055082 1.955694 1.573718 2.262311 1.619984 1.682232 2.014391 1.825319 1.688441 2.105788 1.540966 1.567100 1.644932 1.577616 1.691117 1.380273 1.581860 1.590659 1.596511 1.369716 1.752889 1.442765 1.673000 1.416730 1.506322 1.456863 1.310204 1.195033 1.358152 1.576948 1.584916 1.475207 1.444536 1.443010 1.286345 1.394641 1.691969 1.441648 1.657130 1.630119 1.638161 1.541288 2.358541 1.854810 1.530196 1.290997 2.033999 1.961700 2.450203 2.201993 2.232602 1.837761 1.490116 1.558878 1.553369 2.676793 1.856386 1.801551 1.780136 2.149675 1.546413 1.602442 1.978854 1.361021 1.297688 1.282207 1.431989 1.693550 1.692207 1.536243 1.643797 1.520423 1.584100 1.342640 1.588068 1.451754 1.649902 1.765852 1.385768 1.458163 1.929661 1.644819 1.662974 1.420628 1.623690 1.432834 1.425648 1.812740 1.311450 1.568415 1.688490 1.575058 1.578240 1.475707 1.503025 1.704746 1.953646 1.601138 1.916453 1.891564 2.002678 2.106715 1.686619 1.565477 2.254684 1.723097 1.920031 2.035924 1.743191 2.048284 2.135551 2.088075 2.265947 2.245091 1.908677 2.211653 1.698709 1.774044 2.130517 1.691467 2.050678 2.368005 2.199015 1.921663 2.405708 2.417635 2.303337 1.737349 2.262855 2.287478 2.486722 2.730744 2.329532 2.332707 2.778083 2.555307 3.017855 2.837945 2.369469 2.575788 2.530209 2.994099 2.600589 2.355979 2.563561 2.283308 2.320234 2.757623 2.636275 2.429755 2.621346 2.369007 2.473145 2.735492 2.804106 2.803121 2.672841 2.958936 2.864160 2.767406 2.942120 2.811411 2.828318 2.847220 2.841310 2.837035 2.683444 2.821710 3.107747 2.735578 2.831888 2.947283 2.925271 2.936014 2.940043 2.919084 3.163003 2.957375 3.168960 2.994944 3.032339 3.160344 2.941760 3.752686 3.049764 2.960961 4.350482 4.803120 5.102013 16.518400 16.524893 16.568994 34.868737 57.410957 57.405593 57.409572 57.410245 57.402981 57.400346 57.403539 57.393578 57.404358 57.402071 57.401498 57.398417 57.399235 57.385170 57.378521 80.071967 80.070981 80.071840 105.847101 105.847238 561.941981 1.346820753114D+03 PT6143.600S 2018-03-26T16:15:20.000+02:00 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 33 Cl O O N N 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 0.005557 -0.444935 -0.209936 -0.191926 -0.068378 0.028728 0.316394 0.221757 0.326190 0.022750 -0.047347 -0.365145 -0.346080 -0.423663 -0.295005 -0.298294 -0.250513 -0.254045 -0.228018 -0.226292 -0.297837 0.227710 0.254491 0.239666 0.254662 0.245881 0.263332 0.240575 0.242635 0.263516 0.210201 0.219670 0.363698 0.00000 -14.03902 -10.02005 -9.99027 -9.97531 -9.95985 -9.95942 -9.95714 -9.95093 -9.94340 -9.94290 -9.94175 -9.93979 -9.93802 -9.93762 -9.93576 -9.93519 -9.19893 -7.02474 -7.01100 -7.01053 -1.06724 -0.93561 -0.89685 -0.87796 -0.82887 -0.81403 -0.77983 -0.74229 -0.72760 -0.70646 -0.69977 -0.69390 -0.63898 -0.61194 -0.60837 -0.58713 -0.56419 -0.54872 -0.52216 -0.50595 -0.48866 -0.47429 -0.46382 -0.45791 -0.45019 -0.43808 -0.42550 -0.42151 -0.41543 -0.41230 -0.41009 -0.40337 -0.39163 -0.36806 -0.36624 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0.90705 0.91106 0.91814 0.93516 0.94013 0.94773 0.95827 0.97657 0.99382 1.00068 1.01728 1.02350 1.03514 1.07041 1.09246 1.11631 1.11728 1.12983 1.15360 1.15593 1.16635 1.18659 1.19691 1.21658 1.23826 1.27192 1.31015 1.33733 1.38005 1.41217 1.42471 1.48183 1.54305 1.64006 1.74690 5.85867 5.89275 5.89627 8.80824 22.22969 22.41657 22.47319 22.48644 22.53757 22.55448 22.57016 22.60256 22.61623 22.64743 22.66799 22.69150 22.72208 22.74698 22.77370 31.32035 31.47357 31.55332 41.46441 41.56513 217.71219 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71994 -18.80602 -18.72188 -14.13279 -14.09212 -14.03902 -10.02005 -9.99027 -9.97531 -9.95985 -9.95942 -9.95714 -9.95093 -9.94340 -9.94290 -9.94175 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0.01173 0.30658 -0.70621 -0.51418 -0.02375 -0.43648 0.22922 -0.46740 0.32105 -0.26058 0.25535 0.87694 -0.17778 -1.37665 -0.44099 0.84081 -1.46510 -0.43324 0.55863 -0.01040 0.64151 -1.60171 -0.42162 0.20336 0.00183 -0.41115 -1.43872 -0.65138 0.50029 0.19925 -1.16962 0.75670 -0.75047 -2.82935 1.11620 2.20789 1.38900 -0.63201 -0.32523 0.51591 0.15820 -0.18981 -2.04881 -0.00041 0.05361 -0.04201 -0.03617 0.00232 -0.01490 0.03188 -0.11760 0.01817 -0.00051 0.02162 0.09014 0.05729 0.06283 -0.03067 -0.01104 0.04334 -0.01737 -0.01909 -0.03350 -0.03401 -0.02437 -0.00369 -0.24901 -0.00778 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97473 1.01011 1.08967 0.92912 1.78164 1.80341 1.80239 0.22892 0.22715 0.22783 0.65493 0.93288 0.91340 0.55873 0.96355 0.97594 1.13231 0.85951 0.94027 0.90598 0.96591 1.15505 1.32889 0.19231 0.42285 0.54481 1.13273 0.85890 0.99074 0.92912 0.94064 1.18641 1.17098 0.19883 0.40690 0.41925 1.15944 0.83065 0.84314 0.75649 0.95355 1.02954 1.02003 0.10729 0.24422 0.24403 1.15958 0.83045 0.86226 0.78492 0.98074 1.09383 0.90011 0.05333 0.22174 0.32500 1.16055 0.82947 0.96454 0.87366 0.89609 0.91394 0.85889 0.00854 0.22418 0.21839 1.17435 0.81374 0.75185 0.47284 0.91106 0.92163 0.76868 -0.22057 -0.12716 0.21314 1.17430 0.81379 0.74896 0.48148 0.91460 0.90300 0.79990 -0.22130 -0.04464 0.22285 1.17431 0.81375 0.75174 0.46327 0.91905 0.91140 0.78607 -0.16271 -0.15939 0.20941 1.17435 0.81390 0.76889 0.31704 0.82804 0.91926 0.80720 -0.06161 0.13134 0.19534 1.17433 0.81383 0.76119 0.38568 0.84762 0.94095 0.80454 0.10366 -0.05298 0.20483 1.17435 0.81400 0.75061 0.55646 0.94676 0.91263 0.76407 0.17194 0.04097 0.23676 1.17438 0.81393 0.75608 0.57331 0.96558 0.90970 0.73693 0.16018 0.02076 0.22131 1.17432 0.81420 0.73752 0.64743 0.93744 0.82889 0.87305 0.19970 0.06714 0.16097 1.17431 0.81396 0.74642 0.55830 0.91916 0.93026 0.78574 0.04822 0.09709 0.22432 1.17438 0.81400 0.75566 0.55573 0.92794 0.93266 0.75263 0.03212 0.14002 0.22467 1.17443 0.81408 0.75723 0.54134 0.92231 0.94228 0.73537 0.00533 0.11528 0.23197 1.17440 0.81411 0.75509 0.54648 0.91860 0.94170 0.74848 0.01317 0.10774 0.24056 1.17450 0.81390 0.74583 0.69265 0.75418 0.95523 0.82269 -0.04350 0.00478 0.24568 1.17438 0.81405 0.75362 0.55848 0.92262 0.92623 0.76667 0.01745 0.07916 0.22252 1.17441 0.81429 0.74358 0.59294 0.79660 0.83708 0.94816 0.08587 0.10885 0.18507 0.51787 0.25200 0.51168 0.22148 0.50375 0.25458 0.50769 0.24181 0.51347 0.23700 0.50989 0.21036 0.51472 0.24636 0.51439 0.24440 0.50994 0.22458 0.51239 0.28887 0.51453 0.27402 0.45605 0.15127 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 Cl O O N N 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 -0.042245 -0.447883 -0.234497 -0.188376 -0.211969 0.051765 0.320425 0.207055 0.293105 0.106247 0.016360 -0.368556 -0.332155 -0.440672 -0.297780 -0.309804 -0.239606 -0.260328 -0.165937 -0.235185 -0.286856 0.230131 0.266837 0.241664 0.250496 0.249524 0.279747 0.238927 0.241209 0.265477 0.198743 0.211456 0.392680 0.00000 9.07997119e-01 1.55020449e+00 6.53475716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3079 3.9402 1.6610 4.8591 -139.0671 -122.2194 -131.9074 0.5013 -7.9049 -0.4168 -8.0024 8.8452 -0.8428 0.5013 -7.9049 -0.4168 -83.4506 111.6464 -63.1891 11.9145 1.2421 10.6227 -39.3210 -7.6106 -25.2656 -8.7517 -6904.4833 -3015.6523 -285.6742 377.4885 -300.0277 2.4364 155.2072 -137.7306 192.7165 -1505.0944 -1137.8983 -627.1810 57.4434 -28.2899 70.5719 0 -1352.2821343 4.623E-9 6.936E-5 -5.9496129,6.5761924,-0.6265795,0.3727244,-5.8770708,-0.3098864 C01 [X(C15H12Cl1N3O2)] 0.9079971 1.5502045 0.6534757 @ -0.000040511 0.000010794 0.000006731 0.000227658 0.000048244 -0.000037660 -0.000243000 -0.000024461 -0.000026908 -0.000170573 0.000159010 -0.000188979 0.000017879 -0.000103896 -0.000045264 0.000317262 -0.000127107 0.000188877 0.000030601 -0.000008200 -0.000006207 -0.000008175 -0.000004703 0.000002106 -0.000004844 0.000014745 -0.000003156 0.000017899 -0.000000982 0.000084420 0.000012063 0.000043664 0.000016617 -0.000000922 -0.000043259 0.000014944 0.000013630 0.000002400 -0.000030976 -0.000003531 -0.000095163 0.000046413 0.000009626 0.000016302 -0.000003272 0.000015490 -0.000002801 -0.000007489 0.000003510 0.000006150 -0.000010033 -0.000011668 -0.000011204 0.000016082 0.000006788 0.000012873 0.000002218 0.000016160 -0.000016672 0.000011117 -0.000062642 0.000136548 -0.000041071 0.000028762 -0.000010904 -0.000000306 -0.000012453 -0.000016903 -0.000005202 -0.000046343 0.000054608 0.000004577 0.000002889 0.000020808 -0.000085696 -0.000000648 0.000035237 0.000007113 0.000001772 0.000001672 0.000005334 0.000001614 -0.000006745 0.000002992 -0.000004034 -0.000000765 -0.000007060 -0.000007214 -0.000001594 0.000000249 0.000045752 -0.000019992 0.000050712 0.000008459 -0.000023291 0.000005394 -0.000161256 -0.000044414 0.000033384 289.6323999999998 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000282640 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6323999999998 0 1 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1853.inp" -scrdir="/scratch/" chk=000282640-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282640 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000318 0.000081 0.042439 0.010255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.127023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.7281712928 242 564 242 78 78 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 33 33 33 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 0 289.6323999999998 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.846574 0.000000 10.304190 4.619551 0.000000 8.196946 3.212823 2.262290 0.000000 6.009993 2.701351 4.499895 2.324473 0.000000 9.132350 4.307504 1.275936 1.424243 3.520181 0.000000 5.324713 5.544735 5.636911 3.818509 2.856958 4.375770 0.000000 6.603319 4.892358 4.232447 2.536594 2.459365 2.985966 1.446597 0.000000 4.112783 5.052959 6.317854 4.258143 2.471535 5.106231 1.463061 2.510867 0.000000 6.823041 3.449328 3.554889 1.430341 1.334198 2.431555 2.483126 1.462665 2.831152 0.000000 4.618165 3.696453 5.799449 3.633955 1.393183 4.721295 2.485093 2.844524 1.436828 2.370968 0.000000 5.578179 6.966376 6.576093 5.003758 4.282666 5.322752 1.426468 2.470143 2.528693 3.787682 3.809836 0.000000 7.803831 5.934345 4.032649 3.022782 3.769426 2.904937 2.480138 1.429121 3.813111 2.548475 4.272066 2.826077 0.000000 8.816474 2.498348 2.693702 1.489783 2.860452 2.528600 4.998127 3.846335 5.162511 2.559322 4.225755 6.261041 4.386924 0.000000 2.779314 6.132047 7.730237 5.676385 3.747679 6.511559 2.547445 3.842500 1.425396 4.252897 2.457195 3.013574 5.025695 6.519660 0.000000 4.091536 3.762495 6.865145 4.729823 2.412709 5.895882 3.803243 4.269750 2.487057 3.647169 1.426166 5.012155 5.696774 5.000333 2.838887 0.000000 6.946054 7.705973 6.433248 5.248476 5.124986 5.261729 2.462341 2.844489 3.809977 4.305903 4.945638 1.399959 2.444538 6.586937 4.412992 6.248659 0.000000 7.951447 7.258452 5.276107 4.421319 4.917700 4.207338 2.851995 2.459587 4.314130 3.819754 5.131734 2.445076 1.399466 5.773270 5.254496 6.536624 1.421779 0.000000 1.820667 6.133345 8.513023 6.387842 4.189623 7.361980 3.806191 4.947931 2.439746 5.031036 2.797516 4.408324 6.240988 7.002443 1.397095 2.421551 5.806679 6.597791 0.000000 2.792362 5.114587 8.163822 6.021347 3.700560 7.128746 4.328366 5.151705 2.866993 4.820340 2.452332 5.264924 6.552894 6.376192 2.470808 1.399204 6.620889 7.175398 1.419676 0.000000 8.943292 1.450234 3.412915 2.565023 3.205484 3.414097 5.806446 4.826577 5.672368 3.393110 4.489305 7.166081 5.567462 1.553403 6.924977 4.911866 7.658926 6.958521 7.164016 6.304787 0.000000 4.904942 7.630968 7.620667 5.966172 4.938736 6.356692 2.187257 3.466086 2.764325 4.667354 4.185848 1.093510 3.919399 7.166985 2.688336 5.176218 2.153425 3.429888 4.042556 5.132545 7.984080 0.000000 8.759858 5.869308 3.182813 2.705258 4.117118 2.244888 3.468606 2.183529 4.690214 2.789223 4.902046 3.916403 1.090419 3.987586 5.984685 6.296376 3.431368 2.158062 7.128928 7.292284 5.243856 5.009685 0.000000 9.864477 3.420733 2.270195 2.076449 3.908312 2.581978 5.763859 4.481185 6.107283 3.383074 5.272683 6.920723 4.707280 1.104961 7.492710 6.098079 7.051914 6.062917 8.050435 7.467350 2.185742 7.891669 4.072082 0.000000 8.416208 2.642282 3.668084 2.104767 2.774839 3.360157 4.899541 3.915683 4.938904 2.700341 3.981899 6.162979 4.571994 1.103360 6.223327 4.663687 6.581677 5.889226 6.638129 5.992858 2.183559 7.001936 4.324256 1.809936 0.000000 2.881016 7.151102 8.337079 6.381473 4.659877 7.081705 2.818497 4.249868 2.199632 4.953941 3.461076 2.728821 5.218668 7.344902 1.092237 3.930455 4.073656 5.152530 2.152211 3.446835 7.859339 2.038527 6.258611 8.260487 7.065566 0.000000 4.966267 3.047312 6.797467 4.757106 2.613066 5.983948 4.659109 4.865407 3.467500 3.946057 2.174687 5.955369 6.266264 4.724425 3.932934 1.094280 7.119407 7.251856 3.425937 2.174111 4.362617 6.208382 6.716496 5.821533 4.393753 5.024661 0.000000 7.375846 8.794839 7.396085 6.322985 6.194661 6.260882 3.451952 3.939597 4.691694 5.400950 5.924176 2.165449 3.434385 7.662234 5.062862 7.169698 1.095126 2.185324 6.451966 7.406092 8.751135 2.475578 4.332337 8.090217 7.643482 4.513878 8.088952 0.000000 8.994426 8.091922 5.542610 5.080746 5.888692 4.639799 3.946584 3.449842 5.408525 4.708438 6.196955 3.435043 2.163800 6.394601 6.326300 7.609485 2.185858 1.094641 7.680085 8.268837 7.645041 4.329048 2.483884 6.517312 6.565911 6.163303 8.293411 2.516596 0.000000 2.916692 5.565642 9.024546 6.906149 4.587109 8.049404 5.421631 6.217259 3.960059 5.787746 3.451303 6.334248 7.627028 7.112101 3.453040 2.176510 7.700179 8.268230 2.186664 1.093284 6.874401 6.139635 8.337746 8.211334 6.698929 4.333802 2.526881 8.461764 9.361440 0.000000 9.332029 2.132406 3.018683 2.736403 3.631548 3.152788 6.030689 4.997855 5.996003 3.653551 4.906135 7.341180 5.632684 2.186561 7.261140 5.400573 7.760207 7.007123 7.561240 6.764732 1.111164 8.184919 5.243737 2.586950 3.089439 8.152914 4.913878 8.836367 7.641510 7.357266 0.000000 9.798818 2.067491 3.968197 3.465553 4.186079 4.234610 6.811134 5.810105 6.654878 4.390974 5.429325 8.165763 6.476856 2.162792 7.880791 5.722424 8.627576 7.872982 8.044759 7.098795 1.105826 8.988072 6.065320 2.402677 2.585847 8.835913 5.050666 9.716353 8.505813 7.575642 1.794286 0.000000 6.977526 1.021038 4.543660 2.757809 1.706051 3.958723 4.555963 4.012467 4.032819 2.622325 2.690439 5.981296 5.164545 2.473919 5.135601 2.925672 6.781121 6.434658 5.222255 4.314558 1.992190 6.619416 5.245722 3.545431 2.514175 6.142051 2.423219 7.862024 7.327493 4.903108 2.572690 2.857188 0.000000 C15H12ClN3O2 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 0 289.6323999999998 AuxInfo=1/0/N:17,18,12,13,20,16,14,21,15,19,7,8,9,11,10,1,5,6,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1/rA:33ClOO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s4s5s8;s5s9;s7;s8;s4;s9;s11;s12;s13s17;s1s15;s16s19;s2s14;s12;s13;s14;s14;s15;s16;s17;s18;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4205546 0.1892434 0.1325120 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= 11935 NPrTT= 61202 LenC2= 10418 LenP2D= 33710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.73D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1351.93389157261 -1351.30888446970 0.625007102917 -1351.62483314937 -0.315948679672 -1350.05551421954 1.569318929825 -1352.21202726284 -2.156513043294 -1352.20244804326 0.009579219578 -1352.27617921556 -0.073731172306 -1352.28103694716 -0.004857731592 -1352.28182943931 -0.000792492151 -1352.28193167282 -0.000102233512 -1352.28194743413 -0.000015761310 -1352.28212198641 -0.000174552280 -1352.28211712399 0.000004862418 -1352.28212325345 -0.000006129457 -1352.28212331815 -0.000000064698 -1352.28212357689 -0.000000258739 -1352.28212365218 -0.000000075294 -1352.28212365512 -0.000000002937 -1352.28212365530 -0.000000000180 -1352.28212365534 -0.000000000045 -1352.28212365533 0.000000000008 -1352.28212366 21 1.346820714131e+03 -6.551318326933e+03 2.162487317854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467173. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.26D+03 2.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.33D+02 3.80D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.66D+00 2.38D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.24D-03 4.75D-03. 89 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.61D-07 4.63D-05. 19 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.01D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.09D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.156 -23.927 257.811 2.060 -2.588 87.721 746.902 -101.514 547.469 25.163 -15.509 147.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3012.100S 2018-03-30T21:06:12.000+02:00 -100.71994 -18.80602 -18.72188 -14.13279 -14.09212 -14.03902 -10.02005 -9.99028 -9.97531 -9.95985 -9.95942 -9.95714 -9.95092 -9.94340 -9.94290 -9.94175 -9.93979 -9.93802 -9.93762 -9.93576 -9.93519 -9.19894 -7.02474 -7.01101 -7.01053 -1.06724 -0.93561 -0.89685 -0.87796 -0.82887 -0.81403 -0.77983 -0.74229 -0.72760 -0.70646 -0.69977 -0.69390 -0.63898 -0.61194 -0.60837 -0.58713 -0.56419 -0.54872 -0.52217 -0.50595 -0.48866 -0.47429 -0.46382 -0.45790 -0.45019 -0.43808 -0.42550 -0.42151 -0.41543 -0.41230 -0.41009 -0.40337 -0.39163 -0.36806 -0.36624 -0.36311 -0.36066 -0.35525 -0.34818 -0.34734 -0.34253 -0.32605 -0.31377 -0.29025 -0.28627 -0.28514 -0.26966 -0.26054 -0.23963 -0.23654 -0.22360 -0.20926 -0.19388 -0.12986 -0.10378 -0.09655 -0.06482 -0.03629 -0.03108 -0.00979 0.05366 0.06601 0.07084 0.08540 0.08969 0.09544 0.10011 0.10698 0.11558 0.12014 0.12378 0.12863 0.13396 0.13765 0.14736 0.15785 0.16743 0.17608 0.18608 0.19013 0.19241 0.19792 0.20865 0.21593 0.22369 0.22973 0.23447 0.23873 0.24496 0.25428 0.25908 0.26073 0.26587 0.27182 0.27349 0.28990 0.29416 0.29990 0.31026 0.31455 0.31904 0.33134 0.33298 0.33950 0.34373 0.34868 0.35127 0.35402 0.35524 0.35830 0.37167 0.37652 0.37919 0.38689 0.38909 0.39729 0.40069 0.40659 0.42269 0.42736 0.43787 0.44666 0.45078 0.46338 0.47088 0.49104 0.49628 0.50499 0.51475 0.52551 0.52982 0.54992 0.55941 0.56676 0.58214 0.59272 0.60342 0.61404 0.63461 0.63763 0.64320 0.66399 0.67297 0.67373 0.67724 0.69958 0.70290 0.71126 0.73564 0.75444 0.77375 0.78114 0.80406 0.82330 0.82931 0.85230 0.87952 0.90706 0.91106 0.91816 0.93515 0.94014 0.94773 0.95825 0.97654 0.99381 1.00066 1.01729 1.02348 1.03516 1.07039 1.09243 1.11632 1.11728 1.12981 1.15361 1.15591 1.16635 1.18658 1.19688 1.21658 1.23819 1.27192 1.31013 1.33733 1.38003 1.41218 1.42469 1.48183 1.54308 1.64006 1.74691 5.85868 5.89275 5.89628 8.80822 22.22968 22.41657 22.47319 22.48644 22.53757 22.55448 22.57016 22.60257 22.61623 22.64743 22.66799 22.69149 22.72207 22.74697 22.77370 31.32034 31.47358 31.55332 41.46442 41.56514 217.71219 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 Cl O O N N 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 -0.042222 -0.447910 -0.234501 -0.188479 -0.212159 0.051723 0.320424 0.206961 0.292996 0.106528 0.016510 -0.368570 -0.332133 -0.440627 -0.297736 -0.309702 -0.239591 -0.260285 -0.166010 -0.235182 -0.286755 0.230129 0.266820 0.241643 0.250448 0.249528 0.279714 0.238927 0.241187 0.265471 0.198707 0.211438 0.392709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N N C C C C C C C C C C C C C C C -0.042222 -0.055202 -0.234501 -0.188479 -0.212159 0.051723 0.320424 0.206961 0.292996 0.106528 0.016510 -0.138441 -0.065313 0.051464 -0.048208 -0.029988 -0.000663 -0.019099 -0.166010 0.030289 0.123390 0.00000 7.78861771e-01 1.54985260e+00 8.03669092e-01 3.39155917e+02 -2.39268516e+01 2.57811238e+02 2.05965499e+00 -2.58791429e+00 8.77209782e+01 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