Gaussian 09 GINC-KIMIK2023 CBGUSER 000248821 EM64L-G09RevD.01 26-Jan-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 259.62959999999987 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1467.inp" -scrdir="/scratch/" chk=000248821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248821 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 3 7 19 19 29 30 19 31 32 7 9 10 8 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 1.7276 1.3735 1.3063 1.3353 1.4251 1.0146 1.0207 1.4175 1.0189 1.0125 1.4906 1.4054 1.4043 1.4878 1.4036 1.4025 1.3961 1.0914 1.3974 1.0916 1.3969 1.0894 1.3978 1.0898 1.3972 1.0896 1.396 1.0895 1.3991 1.0885 1.3983 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 19 19 29 19 19 31 7 7 9 2 2 6 7 7 11 6 6 13 6 6 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 19 29 30 30 31 32 32 9 10 10 6 8 8 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28 4 5 5 118.6192 116.5823 115.4426 113.9715 111.1326 115.0178 117.2762 112.1106 119.4578 120.4604 120.0818 115.7294 128.3338 115.9363 119.6761 120.3411 119.9828 120.1832 119.9184 119.8984 120.1863 119.7901 120.0231 119.8717 119.9602 120.1677 119.8384 119.8754 120.2816 118.6834 120.6714 120.6452 118.6721 120.6418 120.686 120.144 119.8599 119.9961 120.177 119.8192 120.0032 118.8773 118.9299 122.1928 119.9842 119.9829 120.0327 116.7343 128.302 114.8881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 2 2 29 29 30 30 31 31 32 32 9 9 10 10 7 7 10 10 7 7 9 9 2 2 6 6 7 7 12 12 7 7 11 11 6 6 20 20 6 6 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 7 7 19 19 19 19 19 19 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 6 8 4 5 3 5 3 5 3 4 3 4 2 8 2 8 13 20 13 20 14 21 14 21 11 12 11 12 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15 28 -170.2369 -177.7895 2.4577 -166.3223 17.0261 -134.9579 42.1458 -4.5318 172.5719 -18.594 164.7026 -153.663 29.6336 -133.2206 46.5637 46.808 -133.4076 -179.9748 -0.0148 -0.0033 179.9567 179.8048 -0.4398 -0.1664 179.589 -126.7429 53.2836 53.5047 -126.4688 -179.8482 0.4062 0.1254 -179.6202 179.5379 -1.2305 -0.4355 178.7961 0.1401 -179.8701 -179.82 0.1699 0.1928 -179.8941 -179.562 0.351 0.2527 -179.7216 179.9978 0.0235 0.3689 -179.9118 -178.8596 0.8597 179.8576 -0.113 -0.1322 179.8972 179.9759 -0.0535 0.0629 -179.9666 -0.3203 179.8422 179.6539 -0.1835 0.0083 179.8457 -179.7105 0.1269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 192 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= 10440 NPrTT= 53087 LenC2= 9076 LenP2D= 29314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00938 0.01241 0.01350 0.01516 0.01578 0.01710 0.01754 0.01883 0.01990 0.02040 0.02056 0.02081 0.02083 0.02094 0.02099 0.02105 0.02108 0.02114 0.02117 0.02120 0.02123 0.02132 0.02133 0.02134 0.02156 0.02448 0.03468 0.05008 0.14704 0.14878 0.15824 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16019 0.16039 0.16045 0.16148 0.21759 0.21997 0.22010 0.22144 0.23409 0.23808 0.24332 0.24825 0.24996 0.25013 0.25249 0.25616 0.26729 0.28450 0.32306 0.33989 0.34524 0.34656 0.34729 0.34823 0.34867 0.34900 0.34988 0.35008 0.35016 0.35167 0.39592 0.40425 0.41626 0.41682 0.42088 0.42624 0.43400 0.44070 0.44456 0.44690 0.45212 0.45283 0.45506 0.45742 0.45846 0.45949 0.45985 0.46284 0.48734 0.51936 0.64856 0.67808 RFO step: Lambda=-1.95086501D-07. 1 2 0.00044917 0.00000024 0.00000274 0.00000274 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 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 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 3.45358 2.65936 2.51711 2.55380 2.60999 1.91903 1.92317 2.60047 1.93613 1.91859 2.82127 2.68970 2.69165 2.82864 2.69089 2.68864 2.66799 2.06825 2.66289 2.06738 2.66729 2.07069 2.66617 2.06419 2.65947 2.06718 2.66360 2.06754 2.67224 2.07106 2.67388 2.07135 2.07121 2.06072 1.92182 2.13800 2.03100 2.09249 1.97912 2.15870 2.12084 2.11874 2.10367 2.06045 2.00414 2.19609 2.08290 2.08996 2.12855 2.06467 2.11686 2.08899 2.07720 2.11856 2.06840 2.09618 2.11186 2.08363 2.08761 2.10585 2.07869 2.09864 2.07398 2.10647 2.10271 2.07319 2.10958 2.10037 2.09640 2.08999 2.09679 2.10299 2.08756 2.09261 2.08035 2.07951 2.12331 2.08440 2.09922 2.09956 2.04194 2.15932 2.08190 -3.09730 -3.09013 0.04047 -3.04319 0.10640 -2.88499 0.24897 0.03372 -3.11551 -0.03978 3.10999 -2.94773 0.20204 -2.62985 0.52197 0.48389 -2.64747 3.10879 -0.01567 -0.00562 -3.13008 -3.11192 0.04046 0.00274 -3.12808 -2.41504 0.72256 0.71510 -2.43048 3.13775 0.01058 0.00000 -3.12717 3.12981 -0.01487 -0.01572 3.12279 0.00439 -3.12999 3.12895 -0.00543 0.00129 -3.12956 3.13194 0.00108 0.01222 -3.13018 3.13936 -0.00304 0.01936 -3.12840 -3.11912 0.01631 3.13482 -0.00016 -0.01397 3.13424 -3.13762 -0.00264 -0.00670 3.12828 -0.00875 3.13401 3.13366 -0.00677 -0.00691 3.13351 3.14087 -0.00189 0.00003 0.00018 -0.00002 0.00001 0.00001 -0.00005 -0.00006 -0.00001 -0.00005 -0.00007 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-0.00014 -0.00022 -0.00007 -0.00014 0.00003 0.00008 -0.00005 0.00000 0.00000 0.00002 0.00007 0.00009 0.00001 0.00005 0.00010 0.00013 0.00002 0.00006 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00005 -0.00003 -0.00007 -0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00033 -0.00012 -0.00014 0.00002 -0.00006 -0.00009 -0.00003 -0.00009 -0.00011 -0.00007 0.00007 -0.00010 0.00002 -0.00002 -0.00001 -0.00015 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 -0.00001 -0.00012 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00022 -0.00016 -0.00019 0.00015 0.00003 0.00000 -0.00001 0.00053 0.00003 -0.00006 0.00002 -0.00028 0.00020 0.00007 -0.00005 0.00003 0.00002 -0.00002 -0.00006 0.00008 0.00003 0.00011 -0.00014 -0.00001 0.00005 -0.00004 -0.00003 -0.00004 0.00007 -0.00002 0.00010 -0.00009 -0.00007 -0.00003 0.00010 -0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00006 -0.00011 0.00005 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00021 -0.00021 0.00074 0.00004 -0.00035 0.00012 -0.00122 -0.00033 0.00095 -0.00039 0.00089 0.00117 -0.00020 -0.00131 -0.00268 0.00039 0.00076 -0.00016 0.00021 -0.00017 -0.00024 0.00037 0.00030 0.00011 0.00029 -0.00042 -0.00024 0.00049 0.00030 0.00008 -0.00011 -0.00010 -0.00006 0.00008 0.00012 0.00010 0.00005 -0.00008 -0.00014 -0.00011 -0.00009 -0.00004 -0.00002 0.00022 0.00015 0.00003 -0.00004 0.00000 -0.00009 -0.00003 -0.00012 0.00000 0.00003 0.00005 0.00008 0.00014 -0.00010 0.00012 -0.00012 -0.00019 0.00005 -0.00012 0.00012 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 0.00006 -0.00003 0.00014 0.00042 -0.00009 -0.00013 0.00006 -0.00007 -0.00011 0.00001 -0.00009 -0.00012 -0.00005 0.00007 -0.00009 -0.00002 -0.00002 -0.00002 -0.00015 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00006 -0.00004 0.00004 -0.00003 -0.00014 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00023 -0.00017 -0.00030 0.00015 -0.00003 0.00001 -0.00015 0.00048 0.00005 -0.00005 -0.00001 -0.00029 0.00021 0.00007 -0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00007 0.00004 0.00008 -0.00013 0.00000 0.00006 -0.00005 -0.00003 -0.00003 0.00007 -0.00004 0.00011 -0.00007 -0.00009 -0.00002 0.00012 -0.00001 0.00002 -0.00001 0.00004 0.00003 -0.00006 -0.00013 0.00003 0.00011 0.00000 0.00002 -0.00001 0.00004 0.00027 -0.00030 0.00080 -0.00002 -0.00033 0.00057 -0.00087 0.00061 0.00199 -0.00027 0.00111 0.00138 -0.00010 -0.00030 -0.00178 0.00025 0.00054 -0.00022 0.00006 -0.00014 -0.00016 0.00032 0.00030 0.00011 0.00031 -0.00035 -0.00015 0.00049 0.00034 0.00017 0.00002 -0.00008 -0.00001 0.00006 0.00014 0.00009 0.00003 -0.00006 -0.00012 -0.00012 -0.00008 -0.00009 -0.00006 0.00017 0.00012 -0.00003 -0.00009 0.00001 -0.00008 -0.00007 -0.00015 -0.00001 0.00002 0.00005 0.00008 0.00014 -0.00007 0.00011 -0.00011 -0.00017 0.00005 -0.00012 0.00010 -0.00008 0.00000 0.00000 0.00009 0.00008 0.00000 0.00005 -0.00004 3.45372 2.65978 2.51702 2.55367 2.61005 1.91896 1.92306 2.60047 1.93604 1.91847 2.82122 2.68977 2.69156 2.82862 2.69087 2.68862 2.66784 2.06826 2.66291 2.06739 2.66726 2.07066 2.66611 2.06415 2.65951 2.06715 2.66345 2.06751 2.67220 2.07103 2.67384 2.07133 2.07119 2.06049 1.92165 2.13771 2.03115 2.09246 1.97913 2.15855 2.12132 2.11878 2.10362 2.06044 2.00386 2.19630 2.08298 2.08989 2.12860 2.06468 2.11686 2.08893 2.07727 2.11860 2.06848 2.09605 2.11186 2.08369 2.08755 2.10582 2.07866 2.09871 2.07394 2.10658 2.10264 2.07310 2.10955 2.10048 2.09640 2.09001 2.09678 2.10303 2.08759 2.09255 2.08022 2.07954 2.12341 2.08440 2.09924 2.09955 2.04197 2.15959 2.08161 -3.09650 -3.09015 0.04014 -3.04261 0.10553 -2.88438 0.25096 0.03344 -3.11440 -0.03840 3.10988 -2.94803 0.20026 -2.62960 0.52251 0.48367 -2.64741 3.10865 -0.01583 -0.00530 -3.12978 -3.11181 0.04076 0.00238 -3.12822 -2.41455 0.72290 0.71527 -2.43046 3.13767 0.01057 0.00007 -3.12703 3.12990 -0.01484 -0.01578 3.12267 0.00427 -3.13007 3.12886 -0.00548 0.00147 -3.12945 3.13191 0.00099 0.01222 -3.13026 3.13929 -0.00319 0.01935 -3.12838 -3.11907 0.01639 3.13496 -0.00023 -0.01386 3.13413 -3.13779 -0.00259 -0.00682 3.12838 -0.00883 3.13401 3.13366 -0.00669 -0.00683 3.13351 3.14091 -0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000027 0.001460 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509387e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 3 7 19 19 29 30 19 31 32 7 9 10 8 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 1.8276 1.4073 1.332 1.3514 1.3811 1.0155 1.0177 1.3761 1.0246 1.0153 1.493 1.4233 1.4244 1.4969 1.424 1.4228 1.4118 1.0945 1.4091 1.094 1.4115 1.0958 1.4109 1.0923 1.4073 1.0939 1.4095 1.0941 1.4141 1.096 1.415 1.0961 1.096 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 2 19 19 29 19 19 31 7 7 9 2 2 6 7 7 11 6 6 13 6 6 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 19 29 30 30 31 32 32 9 10 10 6 8 8 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28 4 5 5 118.0705 110.1123 122.4985 116.3678 119.8906 113.3953 123.6843 121.5151 121.3947 120.5315 118.0552 114.829 125.8265 119.3416 119.7458 121.9568 118.297 121.2873 119.6905 119.015 121.3846 118.5105 120.102 121.0006 119.3831 119.6112 120.6563 119.1002 120.2432 118.8303 120.6917 120.4767 118.7853 120.8698 120.3421 120.1151 119.7476 120.1372 120.4927 119.6083 119.898 119.1952 119.1472 121.6565 119.4275 120.2764 120.2961 116.9943 123.7199 119.2842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 7 3 3 2 2 29 29 30 30 31 31 32 32 9 9 10 10 7 7 10 10 7 7 9 9 2 2 6 6 7 7 12 12 7 7 11 11 6 6 20 20 6 6 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 7 7 19 19 19 19 19 19 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 19 6 8 4 5 3 5 3 5 3 4 3 4 2 8 2 8 13 20 13 20 14 21 14 21 11 12 11 12 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15 -177.4622 -177.0513 2.3186 -174.3619 6.0966 -165.298 14.2648 1.9317 -178.5055 -2.2793 178.189 -168.8922 11.5762 -150.6791 29.9069 27.7251 -151.6889 178.1203 -0.8977 -0.3221 -179.3401 -178.2997 2.318 0.1568 -179.2256 -138.3718 41.3997 40.9721 -139.2564 179.78 0.6061 0.0002 -179.1737 179.3248 -0.8519 -0.9005 178.9228 0.2513 -179.3355 179.2758 -0.311 0.0742 -179.3108 179.4468 0.0618 0.7 -179.3462 179.872 -0.1742 1.1092 -179.2442 -178.7121 0.9345 179.6121 -0.009 -0.8003 179.5786 -179.7724 -0.1512 -0.3841 179.2371 -0.5011 179.5656 179.5453 -0.388 -0.3961 179.5372 179.9583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62959999999987 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.669226 0.000000 8.032373 1.373547 0.000000 10.197048 3.588886 2.350720 0.000000 8.701763 2.851949 2.477615 2.395922 0.000000 4.500935 2.370385 3.648466 5.948369 4.987192 0.000000 5.991464 1.306274 2.304734 4.653696 4.126976 1.490575 0.000000 6.768886 2.516076 2.887672 5.078637 5.139273 2.524909 1.487777 0.000000 3.989191 3.522846 4.711454 7.030309 6.019607 1.405400 2.501477 3.009795 0.000000 3.989964 2.927537 4.244711 6.352343 5.194382 1.404273 2.513173 3.690752 2.434250 0.000000 6.757516 3.604101 3.999187 6.088690 6.324548 3.061799 2.500260 1.403592 3.425453 3.996040 0.000000 7.828872 3.173454 3.096802 4.948796 5.267461 3.647305 2.507712 1.402511 3.877723 4.915287 2.429947 0.000000 2.695991 4.701767 5.977005 8.267546 7.046449 2.428391 3.786939 4.350354 1.396078 2.811184 4.541894 5.248101 0.000000 2.695700 4.273766 5.616495 7.698658 6.355476 2.428600 3.795782 4.848903 2.811357 1.397403 4.987462 6.059341 2.445256 0.000000 7.803976 4.829583 4.984226 6.854693 7.404571 4.386585 3.783123 2.423707 4.508292 5.365548 1.396873 2.800212 5.557011 6.274577 0.000000 8.742519 4.520000 4.299642 5.873511 6.530515 4.811272 3.788440 2.423165 4.856893 6.078776 2.799444 1.397800 6.142671 7.152509 2.422485 0.000000 1.727631 4.976798 6.330029 8.535352 7.169538 2.773305 4.263842 5.088257 2.402850 2.402798 5.191340 6.171197 1.397207 1.395985 6.334808 7.155059 0.000000 8.732888 5.202327 5.110377 6.763423 7.495884 5.111843 4.286312 2.798562 5.122976 6.267744 2.423156 2.423692 6.278290 7.246272 1.399120 1.398348 7.227662 0.000000 8.830970 2.304569 1.335282 1.425084 1.417500 4.669640 3.490391 4.208982 5.752893 5.065081 5.331213 4.277161 6.940293 6.381347 6.295663 5.438513 7.185010 6.344168 0.000000 4.854204 3.789155 4.772204 7.055836 6.231380 2.167071 2.705756 2.769622 1.091351 3.422239 3.294343 3.292564 2.158474 3.902693 4.140855 4.135501 3.395976 4.501372 5.859535 0.000000 4.856565 2.741734 3.914616 5.799105 4.726523 2.164857 2.723237 3.971586 3.421733 1.091562 4.288875 5.198977 3.902705 2.161171 5.675259 6.389598 3.396772 6.590615 4.591231 4.321137 0.000000 6.159566 3.783392 4.386114 6.501916 6.570716 2.871900 2.706798 2.164254 3.370683 3.468843 1.089372 3.416757 4.268417 4.345304 2.160418 3.888812 4.664585 3.411182 5.672693 3.558714 3.726744 0.000000 8.111942 3.016963 2.794641 4.452039 4.619821 3.904891 2.718231 2.162726 4.157930 5.157030 3.416685 1.089796 5.530428 6.320684 3.889887 2.162814 6.450449 3.412562 3.757161 3.565422 5.404549 4.315667 0.000000 2.845705 5.627130 6.850395 9.141693 7.921883 3.420337 4.665190 5.032263 2.165215 3.900719 5.174436 5.764236 1.089588 3.429204 6.004855 6.514251 2.165956 6.623135 7.825142 2.495908 4.992251 4.993318 6.042136 0.000000 2.846406 4.986425 6.287031 8.215582 6.809958 3.420025 4.677081 5.781238 3.900770 2.165990 5.854042 7.031023 3.429555 1.089460 7.145256 8.133978 2.165178 8.185254 6.932263 4.992116 2.498848 5.108023 7.284103 4.324120 0.000000 8.065199 5.719052 5.915094 7.741191 8.340934 5.079766 4.655073 3.410130 5.162093 5.902665 2.156438 3.888726 6.038075 6.683461 1.088525 3.408863 6.723477 2.159912 7.220885 4.885176 6.201937 2.486274 4.978369 6.438194 7.480007 0.000000 9.625427 5.249508 4.866804 6.141691 6.921673 5.722229 4.662352 3.409114 5.695993 7.024922 3.887792 2.156693 6.973680 8.100719 3.408873 1.088351 8.054222 2.159148 5.852797 4.876282 7.333793 4.977160 2.488571 7.264863 9.099720 4.307843 0.000000 9.608662 6.273586 6.104217 7.598517 8.485323 6.167796 5.374578 3.886832 6.095497 7.313845 3.408545 3.409435 7.184082 8.246884 2.159561 2.159397 8.167669 1.088270 7.296876 5.420889 7.643466 4.309109 4.311190 7.436470 9.180498 2.487174 2.487249 0.000000 10.884925 4.333786 3.140873 1.014556 2.604832 6.690910 5.417354 5.834226 7.693425 7.137962 6.926234 5.533775 8.927354 8.453434 7.643218 6.417077 9.240581 7.420926 2.074238 7.655343 6.626945 7.403675 4.887343 9.757892 8.979866 8.568285 6.539189 8.214902 0.000000 10.459497 3.810287 2.455661 1.020667 3.291990 6.068128 4.665021 4.795788 7.110978 6.582852 5.688929 4.568897 8.409985 7.968016 6.289380 5.306374 8.760559 6.123386 2.062651 7.051546 6.070256 6.180943 4.205546 9.258997 8.538905 7.142034 5.544606 6.882457 1.678617 0.000000 7.789789 2.544889 2.697710 3.289361 1.018945 4.359336 3.768380 4.988516 5.377033 4.439492 6.146949 5.303518 6.283656 5.502020 7.336726 6.650302 6.315283 7.555098 2.066201 5.709971 4.025807 6.283845 4.720740 7.172437 5.928823 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97423 1.01012 1.08552 0.92492 1.78329 1.80297 1.80285 0.22828 0.22728 0.22735 0.68270 0.92660 0.92438 0.52871 0.96111 0.96197 1.15978 0.83023 0.88892 0.77059 0.92363 1.11556 0.86717 -0.00779 0.23374 0.30072 1.15973 0.83034 0.88483 0.75155 0.91022 1.03231 0.97966 0.04740 0.19253 0.33392 1.15925 0.83116 0.83639 0.75756 0.92620 1.08383 1.09444 0.17361 0.35466 0.38131 1.15920 0.83124 0.83343 0.74281 1.00036 0.95239 1.16461 0.22852 0.16823 0.51351 1.17433 0.81381 0.75431 0.43809 0.90933 0.86504 0.84105 -0.12670 -0.05334 0.00543 1.17432 0.81385 0.76191 0.40745 0.91209 0.88927 0.78767 0.00426 0.11960 0.26066 1.17432 0.81384 0.75559 0.41439 0.85276 0.88438 0.88360 0.03861 -0.07088 -0.11114 1.17436 0.81396 0.75384 0.54576 0.92576 0.85865 0.84070 0.05582 0.19296 0.21705 1.17437 0.81397 0.75396 0.54525 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4.2999 -113.4014 -94.6999 -114.6745 -6.8767 -6.9352 2.0933 -5.8094 12.8920 -7.0826 -6.8767 -6.9352 2.0933 258.7661 -53.1386 -8.2333 85.3305 -28.8289 -39.5090 29.0114 15.3158 -14.2609 25.6482 -6034.7328 -2362.6053 -495.5167 -147.0710 76.3675 -23.1267 17.1143 184.9416 -132.5202 -1300.4144 -1084.9660 -556.3320 -21.0720 -19.8979 46.5852 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 0 259.62959999999987 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.801536 0.000000 8.201312 1.407274 0.000000 10.231912 3.544033 2.329868 0.000000 8.430970 2.608532 2.405147 2.379195 0.000000 4.657253 2.381850 3.688976 5.922042 4.711115 0.000000 6.149828 1.331999 2.349202 4.666794 3.935204 1.492952 0.000000 7.022224 2.519696 2.870927 5.096237 5.000520 2.580615 1.496852 0.000000 4.110895 3.647402 4.854508 7.141915 6.005864 1.423327 2.543360 3.039513 0.000000 4.109123 2.836604 4.214923 6.186774 4.575889 1.424362 2.533435 3.837862 2.441653 0.000000 6.930165 3.686364 4.106212 6.271649 6.218496 3.066970 2.526512 1.423955 3.164419 4.263157 0.000000 8.236529 3.137821 2.932685 4.806227 5.194717 3.797437 2.553274 1.422766 4.163629 5.054178 2.443909 0.000000 2.798157 4.808844 6.111470 8.345599 6.959066 2.471102 3.842280 4.433970 1.411839 2.826906 4.383582 5.568292 0.000000 2.799279 4.221172 5.611458 7.536708 5.760198 2.470835 3.834090 5.017010 2.828137 1.409141 5.235435 6.265183 2.459566 0.000000 8.051287 4.911211 5.068995 7.045489 7.345301 4.439057 3.830188 2.467842 4.327643 5.665653 1.411468 2.825705 5.466992 6.581973 0.000000 9.190316 4.514150 4.179881 5.788367 6.504997 4.965571 3.844381 2.462087 5.093277 6.278441 2.817521 1.410876 6.444731 7.421617 2.442927 0.000000 1.827554 5.015789 6.405608 8.496566 6.834607 2.829708 4.322296 5.235176 2.426959 2.425951 5.264501 6.457888 1.407332 1.409515 6.478092 7.471569 0.000000 9.117309 5.253058 5.106618 6.842649 7.475912 5.234395 4.351050 2.854417 5.171139 6.543353 2.448424 2.453295 6.410960 7.566802 1.414090 1.414955 7.489904 0.000000 8.864543 2.261558 1.351411 1.381145 1.376108 4.635203 3.495073 4.210607 5.889398 4.846188 5.438232 4.197761 7.037362 6.182816 6.409420 5.402568 7.141070 6.401824 0.000000 4.963822 3.988735 4.988092 7.292132 6.445677 2.183329 2.762235 2.727141 1.094472 3.437899 2.768018 3.635804 2.165673 3.922523 3.688917 4.364158 3.415750 4.396435 6.139763 0.000000 4.973776 2.541731 3.796228 5.509788 3.818908 2.171000 2.724772 4.125178 3.429292 1.094008 4.684445 5.254762 3.920840 2.174603 6.090215 6.537911 3.422218 6.899285 4.201533 4.338254 0.000000 6.182493 3.907087 4.574690 6.774756 6.447997 2.793108 2.726175 2.181621 2.855407 3.773989 1.095762 3.438275 3.857748 4.581594 2.172868 3.913261 4.597100 3.438427 5.833834 2.750633 4.263670 0.000000 8.567109 2.928381 2.492226 4.123575 4.556855 4.083971 2.764376 2.174645 4.598129 5.224489 3.433308 1.092320 5.984159 6.479966 3.917918 2.176276 6.779208 3.443083 3.570541 4.174681 5.310262 4.340484 0.000000 2.927328 5.768723 7.018927 9.280464 7.959742 3.463122 4.724567 5.091913 2.183235 3.920766 4.898672 6.122849 1.093904 3.448295 5.782648 6.837527 2.176884 6.697298 7.995135 2.501109 5.014725 4.415893 6.592514 0.000000 2.925889 4.893637 6.242093 7.969879 6.043019 3.464195 4.714976 5.972113 3.922142 2.182845 6.198933 7.217651 3.447183 1.094095 7.557102 8.408460 2.177576 8.565385 6.636582 5.016520 2.519210 5.497294 7.379237 4.346369 0.000000 8.241509 5.822058 6.046499 8.008645 8.283622 5.100709 4.700203 3.456405 4.853992 6.235084 2.174500 3.921605 5.809427 7.009788 1.095956 3.438948 6.806892 2.181049 7.375313 4.251310 6.706540 2.496691 5.013763 6.015531 7.954210 0.000000 10.142136 5.223249 4.688485 5.959419 6.927317 5.903156 4.723598 3.451054 6.032418 7.206703 3.913620 2.172595 7.379706 8.371912 3.437357 1.096113 8.426061 2.179387 5.771076 5.265907 7.422494 5.009368 2.502667 7.735813 9.354087 4.347091 0.000000 10.022220 6.330986 6.103575 7.691140 8.489627 6.300304 5.447074 3.950452 6.147430 7.611475 3.442800 3.446348 7.325580 8.597252 2.182608 2.183599 8.452794 1.096038 7.364703 5.312444 7.979931 4.344379 4.348801 7.513373 9.601041 2.516939 2.514242 0.000000 10.900981 4.366156 3.260554 1.015507 2.634553 6.742685 5.559494 6.067040 7.976436 6.901250 7.270752 5.740313 9.132704 8.201958 8.051310 6.710078 9.211728 7.810989 2.108541 8.162176 6.165791 7.759767 4.978045 10.078629 8.555111 9.021192 6.800587 8.638781 0.000000 10.631530 3.841366 2.464204 1.017697 3.277400 6.143256 4.762964 4.889145 7.285140 6.582518 5.981846 4.428383 8.569043 7.973917 6.578712 5.217007 8.849228 6.251488 2.047388 7.309922 5.989565 6.587783 3.823395 9.457062 8.492079 7.528189 5.307719 7.016789 1.759836 0.000000 7.425246 2.159558 2.540126 3.262514 1.024556 3.916488 3.399570 4.665874 5.201488 3.658035 5.834966 5.077534 6.054211 4.783045 7.067429 6.457565 5.859419 7.340733 2.015701 5.745500 2.944795 5.950008 4.546237 7.066860 5.068933 7.970870 6.994755 8.399084 3.636295 4.056239 0.000000 9.109167 3.605028 3.327729 2.647245 1.015274 5.640417 4.932213 6.000402 6.947912 5.356546 7.197850 6.162066 7.831572 6.450132 8.315696 7.441772 7.596848 8.430008 2.115229 7.430826 4.511946 7.399101 5.486556 8.845645 6.595795 9.242889 7.811620 9.426184 2.526892 3.648342 1.779881 0.000000 0.4223818 0.1944059 0.1376615 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= 213 213 213 214 214 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 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= 10440 NPrTT= 53087 LenC2= 9044 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1218.92072766773 -1218.99375219053 -0.073024522797 -1219.17735069937 -0.183598508849 -1219.16335181422 0.013998885156 -1219.22407270158 -0.060720887365 -1219.22842913623 -0.004356434643 -1219.22862337564 -0.000194239408 -1219.22866290136 -0.000039525724 -1219.22866542145 -0.000002520093 -1219.22858129384 0.000084127618 -1219.22858134491 -0.000000051075 -1219.22858139849 -0.000000053583 -1219.22858176762 -0.000000369124 -1219.22858179555 -0.000000027935 -1219.22858179645 -0.000000000893 -1219.22858179653 -0.000000000087 -1219.22858179652 0.000000000011 -1219.22858179657 -0.000000000051 -1219.22858180 18 1.214884993651e+03 -5.642129992215e+03 1.817367304099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47802488e+00 -7.23108174e-01 -3.92914626e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046113442 0.000978193 0.001606656 -0.012333874 -0.026447991 -0.005760276 0.026326886 0.000405220 0.004225214 -0.015238940 0.006393576 -0.009364963 0.000645376 0.014934147 0.015619041 0.015829003 -0.001613349 0.001648634 -0.013552618 0.012624131 0.001130271 0.000454231 -0.015564056 -0.003825040 0.002372894 0.006570997 -0.002214002 0.001320508 -0.007493047 0.003621630 -0.005744222 0.000289248 0.004645330 0.006186684 -0.002684988 -0.005782857 -0.000930152 0.005095469 -0.005105994 0.000761192 -0.005898997 0.004695594 -0.002341141 0.005762515 0.008163998 0.006079461 0.001369699 -0.008002397 0.021041281 0.000033351 -0.001301401 0.004635318 0.009710170 0.000888698 0.008764754 -0.007056973 -0.003377358 0.001238644 0.001590794 -0.001068445 0.002047354 -0.000598371 0.000406545 -0.003041574 -0.001489940 0.002431802 0.000021825 -0.002180100 -0.001979015 -0.002399878 0.001439056 -0.001574446 -0.002529864 -0.001402219 0.001832828 -0.000962136 0.003134571 0.003815939 0.003365764 0.001764812 -0.003658053 0.002290266 0.004812708 0.000249220 0.003265058 -0.010325409 -0.005230235 -0.004671192 0.003461072 0.006467017 -0.005771217 0.009129968 -0.003738491 0.008983753 -0.006744256 0.000534555 0.046113442 0.008722719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.24916564968 -1219.24918515930 -0.000019509621 -1219.24918433329 0.000000826011 -1219.24918531012 -0.000000976837 -1219.24918531563 -0.000000005508 -1219.24918532331 -0.000000007680 -1219.24918532366 -0.000000000350 -1219.24918532371 -0.000000000045 -1219.24918532372 -0.000000000008 -1219.24918532 9 1.214187481040e+03 -5.621329984607e+03 1.807521967978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695084 -14.027532 -14.020602 -14.011387 -13.989414 -10.011956 -9.960129 -9.932752 -9.916695 -9.913571 -9.913358 -9.909832 -9.908848 -9.907288 -9.901576 -9.900212 -9.899579 -9.899081 -9.896038 -9.174115 -6.999755 -6.986231 -6.985871 -0.924894 -0.864334 -0.813892 -0.802079 -0.774993 -0.758622 -0.734886 -0.684095 -0.673631 -0.667351 -0.661415 -0.587944 -0.561747 -0.548847 -0.539426 -0.533719 -0.522150 -0.508112 -0.485336 -0.464600 -0.442090 -0.435003 -0.424645 -0.406901 -0.405898 -0.397887 -0.382871 -0.379278 -0.376334 -0.371749 -0.364965 -0.344148 -0.329208 -0.321379 -0.312149 -0.308799 -0.302640 -0.292309 -0.285779 -0.277938 -0.261251 -0.237324 -0.231975 -0.227885 -0.219685 -0.216863 -0.174015 -0.166940 -0.073268 -0.044048 -0.037859 -0.026519 -0.006640 0.004384 0.034302 0.038584 0.073100 0.093790 0.095563 0.105964 0.109466 0.113908 0.126349 0.136921 0.144474 0.150767 0.156152 0.158148 0.166022 0.169352 0.172896 0.178474 0.189288 0.200508 0.213037 0.220835 0.226091 0.235904 0.253775 0.266830 0.277032 0.281824 0.284633 0.288825 0.297187 0.300248 0.304220 0.307377 0.316423 0.330756 0.337161 0.348668 0.351580 0.362817 0.364978 0.368364 0.372818 0.376437 0.382593 0.390620 0.395269 0.397422 0.401603 0.404710 0.408259 0.410756 0.421708 0.434471 0.436884 0.442356 0.443361 0.453666 0.455371 0.462851 0.465512 0.475201 0.482686 0.499293 0.506590 0.515908 0.524039 0.532503 0.535250 0.545702 0.573864 0.583490 0.612125 0.621656 0.625164 0.631985 0.644731 0.660006 0.672623 0.676153 0.696509 0.697725 0.712921 0.713742 0.722649 0.737566 0.752390 0.761603 0.785057 0.807017 0.812122 0.854089 0.885913 0.893579 0.909512 0.916996 0.926315 0.949963 0.955603 0.965512 0.970165 0.985860 1.002003 1.010687 1.048107 1.066229 1.091933 1.102440 1.123389 1.124475 1.141897 1.170473 1.190100 1.203573 1.234147 1.261775 1.295822 1.345295 1.372380 1.403440 1.423059 1.471019 1.488723 1.548890 5.882614 5.913471 5.918216 8.811449 22.273007 22.363934 22.407989 22.527040 22.562706 22.572420 22.576343 22.624761 22.661488 22.689811 22.701097 22.718496 22.780877 22.784806 31.418488 31.468836 31.522813 31.573297 217.712672 137.016906 22.046584 22.046468 22.046083 22.046978 15.960380 15.956625 15.953828 15.954080 15.954619 15.954798 15.954338 15.954271 15.954404 15.956122 15.955631 15.954634 15.955771 15.954449 21.398065 20.479200 20.497405 20.497473 1.905340 1.983100 2.013740 1.880210 1.711292 1.943836 2.080249 1.618664 1.759323 1.644453 1.911617 1.812664 1.517891 1.596732 1.516313 1.525007 1.471643 1.428717 1.349170 1.141600 1.618229 1.646111 1.422062 1.509318 1.451803 1.358051 1.291392 1.252149 1.332749 1.596019 1.201331 1.132145 1.391267 1.546769 1.334942 1.410216 1.455216 1.439496 1.735485 1.756555 2.364810 1.711285 1.137191 1.478768 1.268153 1.354336 1.936485 1.700737 1.697481 1.378846 1.468246 1.433772 2.650717 1.837148 1.919110 1.406113 1.596201 1.493466 1.485775 1.176040 1.303785 1.511791 1.403769 1.142826 1.215954 1.278265 1.539417 1.244595 1.671039 1.760492 1.669062 1.754639 1.651815 1.188262 1.068083 1.096995 1.076426 1.315103 1.353237 1.319864 1.423438 1.702008 1.219892 1.381627 1.748017 1.352715 1.301615 1.489634 1.347924 1.389880 1.535889 1.547528 2.033345 1.679597 1.508426 1.955566 1.647309 1.782446 1.710635 1.607877 1.626495 2.142346 1.691357 1.759614 1.994924 1.639511 1.961041 2.155693 2.264000 2.099977 2.338112 2.084639 1.966609 2.192407 2.252736 2.332177 2.338800 2.095023 2.421243 2.293164 2.262614 2.126776 2.359904 2.249642 2.210411 2.136695 2.157824 2.971165 2.705558 2.379859 2.654320 2.998995 2.333160 2.106189 3.161617 2.150858 2.563749 2.371909 2.430939 2.532610 2.580616 2.380092 2.617187 2.483959 2.704878 2.571032 3.111881 2.754214 2.703722 2.810150 2.840538 3.056899 2.851813 2.846519 2.983835 2.951712 2.953759 2.926309 3.120591 3.027509 3.021719 3.162658 2.643637 2.646307 2.907952 2.874897 2.526151 2.812783 2.826306 2.720219 3.256751 2.798361 2.796407 3.554064 3.974929 2.990988 3.211076 3.725467 16.519756 16.515921 16.581029 34.858159 57.410828 57.401413 57.405253 57.412662 57.406937 57.407537 57.406662 57.404178 57.398107 57.396689 57.396521 57.390959 57.381173 57.380432 80.073850 80.073659 80.089786 80.047767 561.915352 1.214187481040D+03 PT2760.600S 2018-01-26T21:39:04.000+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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.020138 -0.082538 -0.122495 -0.598429 -0.594313 0.378648 -0.131081 0.364535 -0.378870 -0.406993 -0.390176 -0.384076 -0.210028 -0.211399 -0.224767 -0.243282 -0.156094 -0.243788 0.179499 0.254755 0.264456 0.249454 0.252170 0.254312 0.253530 0.230024 0.229091 0.231161 0.294312 0.320075 0.336269 0.306175 0.00000 -10.01196 -9.96013 -9.93275 -9.91669 -9.91357 -9.91336 -9.90983 -9.90885 -9.90729 -9.90158 -9.90021 -9.89958 -9.89908 -9.89604 -9.17412 -6.99975 -6.98623 -6.98587 -0.92489 -0.86433 -0.81389 -0.80208 -0.77499 -0.75862 -0.73489 -0.68409 -0.67363 -0.66735 -0.66142 -0.58794 -0.56175 -0.54885 -0.53943 -0.53372 -0.52215 -0.50811 -0.48534 -0.46460 -0.44209 -0.43500 -0.42464 -0.40690 -0.40590 -0.39789 -0.38287 -0.37928 -0.37633 -0.37175 -0.36496 -0.34415 -0.32921 -0.32138 -0.31215 -0.30880 -0.30264 -0.29231 -0.28578 -0.27794 -0.26125 -0.23732 -0.23198 -0.22789 -0.21968 -0.21686 -0.17402 -0.16694 -0.07327 -0.04405 -0.03786 -0.02652 -0.00664 0.00438 0.03430 0.03858 0.07310 0.09379 0.09556 0.10596 0.10947 0.11391 0.12635 0.13692 0.14447 0.15077 0.15615 0.15815 0.16602 0.16935 0.17290 0.17847 0.18929 0.20051 0.21304 0.22083 0.22609 0.23590 0.25377 0.26683 0.27703 0.28182 0.28463 0.28883 0.29719 0.30025 0.30422 0.30738 0.31642 0.33076 0.33716 0.34867 0.35158 0.36282 0.36498 0.36836 0.37282 0.37644 0.38259 0.39062 0.39527 0.39742 0.40160 0.40471 0.40826 0.41076 0.42171 0.43447 0.43688 0.44236 0.44336 0.45367 0.45537 0.46285 0.46551 0.47520 0.48269 0.49929 0.50659 0.51591 0.52404 0.53250 0.53525 0.54570 0.57386 0.58349 0.61213 0.62166 0.62516 0.63198 0.64473 0.66001 0.67262 0.67615 0.69651 0.69773 0.71292 0.71374 0.72265 0.73757 0.75239 0.76160 0.78506 0.80702 0.81212 0.85409 0.88591 0.89358 0.90951 0.91700 0.92632 0.94996 0.95560 0.96551 0.97016 0.98586 1.00200 1.01069 1.04811 1.06623 1.09193 1.10244 1.12339 1.12448 1.14190 1.17047 1.19010 1.20357 1.23415 1.26178 1.29582 1.34530 1.37238 1.40344 1.42306 1.47102 1.48872 1.54889 5.88261 5.91347 5.91822 8.81145 22.27301 22.36393 22.40799 22.52704 22.56271 22.57242 22.57634 22.62476 22.66149 22.68981 22.70110 22.71850 22.78088 22.78481 31.41849 31.46884 31.52281 31.57330 217.71267 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97451 1.01050 1.08645 0.92829 1.78205 1.80308 1.80248 0.22893 0.22743 0.22787 0.65961 0.92597 0.91406 0.57355 0.97468 0.98168 1.15983 0.83017 0.88739 0.80390 0.90576 1.10711 0.86688 0.02737 0.25453 0.32141 1.15984 0.83023 0.89024 0.78556 0.88392 1.01981 0.98365 0.07434 0.18578 0.34882 1.15904 0.83141 0.82053 0.71826 0.94928 1.01590 1.19501 0.18698 0.23412 0.51384 1.15904 0.83142 0.82112 0.71450 1.00160 0.95975 1.20059 0.23721 0.16106 0.53907 1.17437 0.81385 0.75303 0.46801 0.90363 0.89699 0.79588 -0.11148 -0.16101 0.13069 1.17435 0.81388 0.76017 0.41292 0.90080 0.87974 0.79500 -0.01975 0.08246 0.24221 1.17436 0.81389 0.75298 0.44480 0.86997 0.87971 0.85017 -0.00990 -0.05658 -0.03749 1.17439 0.81397 0.75259 0.56628 0.91459 0.91025 0.78489 0.04180 0.18519 0.22794 1.17439 0.81399 0.75353 0.55661 0.92061 0.90186 0.78437 0.07531 0.18447 0.22482 1.17440 0.81397 0.75255 0.56257 0.86961 0.89219 0.84543 0.21625 0.06245 0.19469 1.17441 0.81398 0.75677 0.54833 0.84202 0.91572 0.84559 0.13238 0.08632 0.22899 1.17437 0.81409 0.75225 0.51982 0.92477 0.89605 0.79854 0.04363 0.09240 0.20369 1.17438 0.81408 0.75157 0.52690 0.91904 0.89931 0.80053 0.00698 0.11052 0.21278 1.17441 0.81415 0.75421 0.52063 0.85143 0.90369 0.85207 0.08730 0.10652 0.17075 1.17441 0.81414 0.75340 0.52986 0.86303 0.89510 0.84907 0.20664 0.01570 0.14991 1.17452 0.81398 0.75077 0.65099 0.74240 0.93470 0.85039 -0.04387 0.03593 0.20321 1.17443 0.81416 0.75560 0.53511 0.85067 0.91103 0.83768 0.12215 0.14651 0.09471 1.17449 0.81455 0.79616 0.14233 0.84192 0.88298 0.78963 0.00521 0.11413 0.17007 0.51380 0.22348 0.51270 0.23113 0.51561 0.22899 0.51407 0.22633 0.51200 0.23497 0.51229 0.23720 0.51627 0.25830 0.51662 0.26077 0.51623 0.25730 0.49347 0.19490 0.48539 0.17521 0.47255 0.16356 0.49356 0.20117 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.069007 -0.164342 -0.162188 -0.624365 -0.625351 0.336033 -0.041779 0.318072 -0.371892 -0.389972 -0.384120 -0.344511 -0.219620 -0.216097 -0.235167 -0.251269 -0.113021 -0.242050 0.268525 0.262713 0.256172 0.255395 0.259602 0.253025 0.250516 0.225425 0.222611 0.226471 0.311631 0.339398 0.363889 0.305275 0.00000 1.97472344e+00 -1.33926533e+00 -3.09152311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0192 -3.4041 -0.7858 6.1154 -112.7706 -85.0721 -119.6065 -15.3624 -5.4468 2.4499 -6.9542 20.7443 -13.7901 -15.3624 -5.4468 2.4499 304.1148 -83.5909 -11.2873 112.2028 -47.0635 -35.8831 34.6596 13.0072 -9.0618 18.0093 -6291.0658 -2348.2570 -365.3750 -434.3621 155.3675 -322.9129 31.8164 223.4886 -95.3108 -1188.6530 -1138.7373 -575.3205 -30.1180 -3.6995 -12.8691 0 -1219.2491853 5.376E-9 5.084E-5 -5.1702957,15.4228685,-10.2525728,-11.4215385,-4.0495795,1.821406 C01 [X(C14H13Cl1N4)] 1.9747234 -1.3392653 -0.3091523 @ -0.000025639 0.000003643 -0.000004465 -0.000252037 -0.000008616 0.000036811 0.000210915 0.000011905 0.000022854 0.000065198 0.000017835 0.000035771 -0.000040445 -0.000133108 0.000086248 0.000019860 -0.000039307 0.000032356 0.000082801 0.000051888 -0.000017611 -0.000015559 -0.000019501 -0.000009815 -0.000079569 -0.000009431 0.000004516 0.000011345 0.000040087 -0.000048472 -0.000001708 -0.000002659 -0.000004963 0.000018853 0.000031749 -0.000012820 0.000018324 0.000032868 -0.000017062 -0.000078848 0.000008955 0.000001957 0.000007100 -0.000013145 0.000001323 -0.000032509 -0.000014118 0.000027886 0.000130630 -0.000049402 0.000025288 -0.000002960 -0.000004097 -0.000000144 -0.000074939 0.000028825 -0.000142908 0.000006988 -0.000004054 -0.000001585 -0.000005757 -0.000005614 0.000007368 0.000014047 0.000007314 0.000002339 -0.000009911 0.000011890 0.000016716 0.000001873 -0.000016523 0.000015347 0.000019091 0.000006231 -0.000008604 0.000000001 -0.000010119 -0.000006602 -0.000009811 0.000004866 0.000010865 -0.000004875 -0.000012807 0.000002581 -0.000033742 0.000041914 0.000001677 -0.000023324 -0.000060502 -0.000007127 0.000059216 0.000025084 -0.000025037 0.000025395 0.000077950 -0.000024688 259.62959999999987 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000248821 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62959999999987 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2128.inp" -scrdir="/scratch/" chk=000248821-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 000248821 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000264 0.000053 0.026884 0.009827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.506074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.3713424134 224 520 224 71 71 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 0 259.62959999999987 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.801536 0.000000 8.201312 1.407274 0.000000 10.231912 3.544034 2.329869 0.000000 8.430971 2.608533 2.405147 2.379194 0.000000 4.657253 2.381849 3.688976 5.922042 4.711115 0.000000 6.149828 1.331999 2.349203 4.666795 3.935205 1.492951 0.000000 7.022225 2.519695 2.870927 5.096237 5.000520 2.580614 1.496852 0.000000 4.110895 3.647402 4.854508 7.141916 6.005865 1.423328 2.543360 3.039514 0.000000 4.109124 2.836604 4.214923 6.186774 4.575889 1.424362 2.533435 3.837862 2.441652 0.000000 6.930165 3.686364 4.106212 6.271650 6.218496 3.066970 2.526512 1.423955 3.164419 4.263157 0.000000 8.236530 3.137821 2.932685 4.806227 5.194716 3.797437 2.553274 1.422766 4.163629 5.054178 2.443909 0.000000 2.798157 4.808844 6.111471 8.345599 6.959067 2.471102 3.842280 4.433970 1.411839 2.826906 4.383583 5.568293 0.000000 2.799279 4.221172 5.611457 7.536708 5.760199 2.470835 3.834090 5.017009 2.828137 1.409141 5.235435 6.265183 2.459565 0.000000 8.051287 4.911211 5.068995 7.045489 7.345301 4.439056 3.830187 2.467842 4.327643 5.665653 1.411468 2.825705 5.466993 6.581973 0.000000 9.190316 4.514149 4.179881 5.788367 6.504997 4.965570 3.844380 2.462087 5.093277 6.278440 2.817521 1.410876 6.444731 7.421617 2.442927 0.000000 1.827554 5.015789 6.405608 8.496566 6.834608 2.829708 4.322296 5.235176 2.426958 2.425951 5.264500 6.457888 1.407331 1.409515 6.478091 7.471568 0.000000 9.117310 5.253058 5.106618 6.842649 7.475912 5.234395 4.351050 2.854417 5.171139 6.543353 2.448424 2.453296 6.410961 7.566802 1.414090 1.414955 7.489904 0.000000 8.864543 2.261558 1.351411 1.381145 1.376108 4.635202 3.495073 4.210607 5.889398 4.846188 5.438232 4.197760 7.037362 6.182816 6.409420 5.402567 7.141071 6.401824 0.000000 4.963823 3.988735 4.988092 7.292133 6.445677 2.183329 2.762235 2.727141 1.094473 3.437900 2.768018 3.635804 2.165674 3.922523 3.688916 4.364157 3.415750 4.396435 6.139763 0.000000 4.973777 2.541731 3.796227 5.509788 3.818908 2.171000 2.724772 4.125178 3.429293 1.094009 4.684445 5.254761 3.920840 2.174603 6.090215 6.537910 3.422218 6.899285 4.201533 4.338254 0.000000 6.182493 3.907087 4.574689 6.774756 6.447998 2.793109 2.726175 2.181622 2.855407 3.773989 1.095762 3.438275 3.857748 4.581594 2.172868 3.913261 4.597100 3.438427 5.833833 2.750633 4.263670 0.000000 8.567109 2.928380 2.492226 4.123575 4.556854 4.083970 2.764375 2.174644 4.598129 5.224488 3.433308 1.092319 5.984159 6.479965 3.917917 2.176276 6.779208 3.443083 3.570540 4.174681 5.310261 4.340483 0.000000 2.927329 5.768723 7.018928 9.280465 7.959743 3.463123 4.724567 5.091914 2.183235 3.920766 4.898672 6.122850 1.093905 3.448295 5.782648 6.837527 2.176884 6.697298 7.995135 2.501110 5.014726 4.415894 6.592513 0.000000 2.925889 4.893637 6.242093 7.969880 6.043020 3.464196 4.714977 5.972113 3.922142 2.182846 6.198933 7.217652 3.447182 1.094096 7.557102 8.408460 2.177577 8.565386 6.636582 5.016521 2.519211 5.497294 7.379237 4.346369 0.000000 8.241509 5.822058 6.046499 8.008646 8.283622 5.100709 4.700203 3.456406 4.853992 6.235083 2.174500 3.921605 5.809427 7.009788 1.095956 3.438948 6.806892 2.181049 7.375313 4.251310 6.706540 2.496691 5.013763 6.015531 7.954211 0.000000 10.142136 5.223249 4.688486 5.959420 6.927318 5.903156 4.723598 3.451054 6.032418 7.206703 3.913620 2.172595 7.379706 8.371911 3.437357 1.096114 8.426061 2.179387 5.771076 5.265906 7.422494 5.009368 2.502668 7.735812 9.354088 4.347090 0.000000 10.022220 6.330987 6.103575 7.691140 8.489628 6.300304 5.447074 3.950453 6.147430 7.611475 3.442800 3.446349 7.325580 8.597252 2.182608 2.183599 8.452794 1.096038 7.364703 5.312444 7.979931 4.344379 4.348801 7.513373 9.601041 2.516939 2.514242 0.000000 10.900981 4.366155 3.260554 1.015506 2.634553 6.742684 5.559494 6.067040 7.976436 6.901249 7.270752 5.740313 9.132704 8.201958 8.051309 6.710078 9.211728 7.810988 2.108541 8.162176 6.165790 7.759766 4.978045 10.078629 8.555111 9.021192 6.800587 8.638781 0.000000 10.631530 3.841366 2.464204 1.017697 3.277400 6.143256 4.762965 4.889145 7.285140 6.582518 5.981846 4.428382 8.569044 7.973917 6.578711 5.217006 8.849228 6.251488 2.047388 7.309922 5.989565 6.587783 3.823395 9.457062 8.492080 7.528188 5.307720 7.016789 1.759836 0.000000 7.425245 2.159558 2.540126 3.262514 1.024557 3.916488 3.399570 4.665874 5.201488 3.658035 5.834966 5.077534 6.054211 4.783045 7.067428 6.457565 5.859419 7.340733 2.015701 5.745500 2.944795 5.950008 4.546236 7.066860 5.068934 7.970870 6.994756 8.399084 3.636296 4.056239 0.000000 9.109167 3.605028 3.327729 2.647245 1.015274 5.640417 4.932214 6.000402 6.947913 5.356546 7.197850 6.162066 7.831572 6.450132 8.315696 7.441772 7.596849 8.430008 2.115229 7.430826 4.511946 7.399101 5.486556 8.845646 6.595796 9.242889 7.811620 9.426184 2.526892 3.648343 1.779881 0.000000 C14H13ClN4 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 0 259.62959999999987 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,17,7,19,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:32ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;;s2s6;s7;s6;s6;s8;s8;s9;s10;s11;s12;s1s13s14;s15s16;s3s4s5;s9;s10;s11;s12;s13;s14;s15;s16;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4223819 0.1944058 0.1376615 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= 10440 NPrTT= 53087 LenC2= 9044 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1218.96508374655 -1219.03163624365 -0.066552497100 -1219.19711648986 -0.165480246214 -1219.18992115597 0.007195333887 -1219.24195961553 -0.052038459556 -1219.24870104980 -0.006741434274 -1219.24908936659 -0.000388316787 -1219.24913286421 -0.000043497622 -1219.24914566839 -0.000012804174 -1219.24915817449 -0.000012506101 -1219.24915811302 0.000000061466 -1219.24915831168 -0.000000198663 -1219.24915855112 -0.000000239436 -1219.24915858737 -0.000000036252 -1219.24915858989 -0.000000002514 -1219.24915859018 -0.000000000292 -1219.24915859016 0.000000000022 -1219.24915859018 -0.000000000025 -1219.24915859 18 1.214187731741e+03 -5.621330452783e+03 1.807522220038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237387. 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= 25200 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= 1.10D-14 1.01D-09 XBig12= 8.62D+02 1.95D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 1.54D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 9.63D-01 1.75D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.09D-03 3.66D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 2.50D-07 3.62D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 3.47D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 5.80D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.854 -22.442 251.359 -10.471 -4.533 100.890 575.295 -84.098 508.530 -32.701 -14.863 182.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2319.800S 2018-01-26T21:49:01.000+01:00 -100.69508 -14.02754 -14.02059 -14.01138 -13.98941 -10.01196 -9.96013 -9.93275 -9.91668 -9.91357 -9.91336 -9.90982 -9.90884 -9.90728 -9.90157 -9.90021 -9.89957 -9.89907 -9.89603 -9.17412 -6.99975 -6.98623 -6.98587 -0.92489 -0.86433 -0.81389 -0.80208 -0.77499 -0.75862 -0.73488 -0.68409 -0.67363 -0.66735 -0.66141 -0.58794 -0.56175 -0.54885 -0.53942 -0.53372 -0.52215 -0.50811 -0.48533 -0.46460 -0.44209 -0.43500 -0.42464 -0.40690 -0.40590 -0.39788 -0.38287 -0.37928 -0.37633 -0.37175 -0.36496 -0.34415 -0.32920 -0.32138 -0.31215 -0.30879 -0.30264 -0.29231 -0.28578 -0.27794 -0.26125 -0.23732 -0.23197 -0.22788 -0.21968 -0.21686 -0.17402 -0.16694 -0.07326 -0.04405 -0.03785 -0.02652 -0.00664 0.00439 0.03430 0.03859 0.07310 0.09379 0.09556 0.10598 0.10947 0.11391 0.12635 0.13693 0.14447 0.15077 0.15616 0.15816 0.16602 0.16936 0.17290 0.17848 0.18929 0.20054 0.21306 0.22085 0.22611 0.23593 0.25379 0.26686 0.27703 0.28186 0.28460 0.28884 0.29721 0.30030 0.30425 0.30738 0.31643 0.33077 0.33717 0.34867 0.35158 0.36282 0.36498 0.36837 0.37281 0.37647 0.38259 0.39063 0.39528 0.39744 0.40161 0.40471 0.40829 0.41077 0.42173 0.43450 0.43689 0.44237 0.44337 0.45368 0.45538 0.46285 0.46554 0.47521 0.48270 0.49931 0.50661 0.51593 0.52403 0.53251 0.53527 0.54570 0.57387 0.58349 0.61214 0.62166 0.62516 0.63201 0.64471 0.65999 0.67263 0.67616 0.69649 0.69776 0.71295 0.71376 0.72265 0.73756 0.75238 0.76160 0.78506 0.80704 0.81213 0.85410 0.88592 0.89360 0.90951 0.91702 0.92632 0.94998 0.95560 0.96551 0.97017 0.98586 1.00201 1.01073 1.04812 1.06625 1.09195 1.10247 1.12341 1.12451 1.14195 1.17052 1.19012 1.20360 1.23419 1.26180 1.29587 1.34529 1.37238 1.40343 1.42306 1.47104 1.48872 1.54888 5.88260 5.91347 5.91822 8.81145 22.27301 22.36393 22.40799 22.52705 22.56271 22.57243 22.57635 22.62477 22.66149 22.68982 22.70110 22.71850 22.78088 22.78481 31.41849 31.46884 31.52281 31.57330 217.71267 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.069010 -0.164363 -0.162167 -0.624307 -0.625384 0.336114 -0.041668 0.318309 -0.371977 -0.389980 -0.384291 -0.344628 -0.219623 -0.216154 -0.235187 -0.251280 -0.113024 -0.242021 0.268470 0.262714 0.256170 0.255403 0.259636 0.253029 0.250534 0.225422 0.222630 0.226453 0.311633 0.339406 0.363868 0.305271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N C C C C C C C C C C C C C C -0.069010 -0.164363 -0.162167 0.026732 0.043755 0.336114 -0.041668 0.318309 -0.109262 -0.133810 -0.128888 -0.084992 0.033405 0.034380 -0.009764 -0.028650 -0.113024 -0.015568 0.268470 0.00000 1.99305963e+00 -1.34605569e+00 -6.60618072e-02 3.08853879e+02 -2.24418519e+01 2.51359283e+02 -1.04714913e+01 -4.53335930e+00 1.00889893e+02 -6.8398 -4.1798 0.0019 0.0023 0.0028 0.1533 30.4310 45.1658 50.3409 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 30.4125 45.1587 50.3341 58.8315 70.7631 82.6240 125.2373 179.6676 182.7598 198.0807 230.7978 243.6387 265.6618 285.0509 338.6271 388.0772 401.3374 406.5740 413.6905 420.5768 458.7910 468.1251 503.0394 523.7588 528.6652 612.5266 620.6912 628.3212 643.9658 649.9853 688.7405 698.7985 715.1348 721.5455 752.3896 785.1349 829.2979 838.1920 848.8623 890.5208 922.5797 956.1022 965.3702 969.4245 975.1307 989.3698 992.4407 998.2910 1006.0628 1028.1372 1050.7685 1071.2530 1082.8209 1105.1537 1115.5419 1171.6929 1180.6728 1186.9829 1194.7788 1290.6708 1297.4667 1328.6759 1358.6660 1375.3556 1392.9478 1429.8528 1470.8698 1472.9716 1491.1479 1495.7726 1549.1330 1573.6071 1582.1874 1582.8357 1594.5917 1606.7461 1623.0173 3120.4106 3130.1568 3143.5224 3149.2172 3151.2340 3158.4902 3169.3355 3173.3389 3182.3957 3471.9636 3554.3884 3672.4653 3707.5059 4.0772 7.7149 4.5320 5.4743 4.5886 4.4103 6.3003 1.9358 4.7176 2.4940 7.9552 4.2295 4.6095 4.8730 4.7585 3.7576 2.8270 2.1288 2.9182 2.0609 3.9243 3.3035 3.0432 1.3152 3.8432 6.1798 5.9856 4.6823 2.7507 4.1930 5.6796 1.6899 2.2300 2.3926 3.7351 2.6972 1.2469 1.6156 1.2606 5.1102 1.5216 1.5118 2.9899 1.4199 1.3778 5.5750 1.3475 3.8478 1.8943 2.1790 2.1493 2.7029 1.6489 1.5513 2.1956 1.0538 1.2018 3.2212 1.1218 1.3064 2.6640 1.5372 5.1099 7.1151 4.3297 2.3216 2.6835 2.5159 3.6483 2.1091 3.2559 7.0870 5.1494 2.0978 5.1190 5.8177 1.4634 1.0845 1.0886 1.0940 1.0883 1.0879 1.0995 1.0962 1.0973 1.0955 1.0494 1.0451 1.0984 1.1045 0.0022 0.0093 0.0068 0.0112 0.0135 0.0177 0.0582 0.0368 0.0928 0.0577 0.2497 0.1479 0.1917 0.2333 0.3215 0.3334 0.2683 0.2073 0.2943 0.2148 0.4867 0.4265 0.4537 0.2126 0.6329 1.3661 1.3586 1.0891 0.6721 1.0437 1.5874 0.4862 0.6719 0.7339 1.2458 0.9796 0.5052 0.6688 0.5352 2.3877 0.7631 0.8143 1.6417 0.7862 0.7719 3.2153 0.7820 2.2593 1.1297 1.3571 1.3982 1.8275 1.1391 1.1163 1.6098 0.8524 0.9871 2.6740 0.9435 1.2822 2.6423 1.5989 5.5576 7.9298 4.9497 2.7966 3.4206 3.2161 4.7795 2.7802 4.6035 10.3397 7.5950 3.0966 7.6689 8.8491 2.2713 6.2217 6.2843 6.3696 6.3591 6.3650 6.4626 6.4875 6.5104 6.5368 7.4533 7.7796 8.7282 8.9450 0.4593 0.5683 3.7614 0.8866 0.3747 2.5858 7.5477 36.6725 3.7926 33.1531 4.0683 16.5736 2.3128 7.9412 1.5278 64.9672 0.8414 159.6549 4.9744 160.4219 23.0566 24.0545 28.7867 51.2589 17.0058 0.6539 3.6604 4.9143 52.4127 2.4872 10.3769 43.5551 52.4467 98.8275 11.9749 23.2914 1.3526 55.7559 3.1910 49.0611 6.0996 7.3864 39.1286 5.7893 0.0334 0.2714 0.5951 38.3093 1.1404 10.7964 7.2451 41.6945 14.8921 37.7261 60.8877 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