Gaussian 09 GINC-KIMIK2067 CBGUSER 000275295 EM64L-G09RevD.01 26-Apr-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 151.5333 0 1 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29308.inp" -scrdir="/scratch/" chk=000275295.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 000275295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 9 9 9 10 7 10 6 14 15 8 10 8 16 17 7 8 9 11 12 13 1.7191 1.3707 1.3643 1.4448 1.0196 1.0186 1.3874 1.3583 1.373 1.0111 1.0092 1.408 1.4376 1.4903 1.0995 1.1068 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 14 8 8 8 16 3 3 7 2 2 6 4 4 5 7 7 7 11 11 12 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 14 15 15 10 16 17 17 7 8 8 6 9 9 5 6 6 11 12 13 12 13 13 2 4 4 116.7774 110.1484 110.4333 107.4943 116.3286 119.4588 119.9993 118.2813 125.4423 116.8931 117.652 121.6475 116.3194 122.0323 116.4961 120.7125 122.7588 111.5408 111.4063 111.9005 106.4448 108.4849 106.7867 116.6687 116.458 126.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 14 14 15 15 10 10 8 8 16 16 17 17 3 3 8 8 3 3 7 7 2 2 2 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 6 6 6 6 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 9 1 4 7 8 7 8 5 6 1 2 4 6 4 6 2 9 2 9 4 5 4 5 11 12 13 11 12 13 -0.2073 179.4677 -179.6474 0.0834 71.1171 -110.2126 -47.4639 131.2064 176.8496 -1.1291 -179.6801 0.5886 170.8554 -11.211 8.2205 -173.846 178.3306 -1.3257 -0.3307 -179.987 -177.7493 4.4018 1.0277 -176.8211 -114.3157 4.477 123.9447 65.3578 -175.8494 -56.3817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2897 LenP2D= 10282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00375 0.01527 0.01577 0.01672 0.01990 0.02075 0.02161 0.02283 0.02420 0.02770 0.05230 0.07120 0.07458 0.12909 0.15859 0.16017 0.16034 0.16053 0.16364 0.16713 0.20008 0.24592 0.25000 0.25024 0.25104 0.25642 0.26386 0.27694 0.32977 0.33509 0.33798 0.34060 0.39281 0.40683 0.43118 0.44561 0.45728 0.46319 0.47066 0.48978 0.49551 0.50726 0.51961 0.55228 RFO step: Lambda=-3.74287463D-07. 1 2 3 0.00160791 0.00000207 0.00000000 0.00000299 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.44692 2.60767 2.53507 2.65940 1.92873 1.92405 2.57894 2.55041 2.62094 1.92561 1.92655 2.67937 2.71848 2.85437 2.09354 2.07882 2.09410 2.03000 2.06248 2.06532 2.01953 2.01928 2.08508 2.03613 2.06848 2.15979 2.08558 2.03718 2.11291 2.04708 2.12319 2.05660 2.12396 2.10249 1.95329 1.90174 1.94702 1.88768 1.88059 1.89168 2.02842 2.01483 2.23989 0.00698 -3.12978 3.09562 -0.05711 2.52221 -0.65894 -0.06057 3.04147 -3.12186 0.03699 -3.11780 0.03486 2.70545 -0.45318 0.02114 -3.13748 -3.12510 0.01145 0.05504 -3.09160 3.09982 -0.02407 -0.07860 3.08070 -2.03760 0.04916 2.13700 1.10886 -3.08756 -0.99973 -0.00004 -0.00003 -0.00004 0.00006 0.00002 0.00005 0.00006 0.00009 -0.00017 0.00000 0.00008 0.00006 -0.00008 0.00003 0.00004 0.00000 0.00002 0.00001 0.00010 -0.00004 -0.00004 -0.00004 0.00011 -0.00007 -0.00001 -0.00007 0.00009 -0.00002 0.00002 0.00001 -0.00002 -0.00009 0.00003 0.00006 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00005 0.00002 0.00008 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00048 0.00030 -0.00031 -0.00002 -0.00003 0.00001 -0.00013 0.00015 -0.00018 -0.00005 0.00014 -0.00008 0.00009 -0.00027 0.00002 0.00012 0.00000 -0.00003 0.00060 0.00031 0.00003 -0.00004 0.00145 -0.00017 -0.00069 -0.00021 0.00026 -0.00004 -0.00001 -0.00001 0.00002 -0.00042 0.00005 0.00035 0.00022 0.00013 0.00027 -0.00042 0.00016 -0.00041 0.00015 -0.00023 0.00008 -0.00001 0.00027 0.00072 0.00014 0.00070 0.00130 -0.00107 -0.00048 -0.00093 -0.00006 -0.00067 -0.00010 0.00245 0.00158 0.00120 0.00034 0.00045 0.00016 -0.00013 -0.00042 -0.00038 0.00053 0.00017 0.00107 -0.00022 -0.00051 -0.00077 0.00006 -0.00023 -0.00049 -0.00029 -0.00019 0.00007 0.00011 0.00001 0.00006 0.00027 0.00007 -0.00029 -0.00008 -0.00001 0.00011 -0.00019 0.00020 0.00006 -0.00008 0.00004 0.00002 0.00037 -0.00028 -0.00004 -0.00009 0.00002 0.00014 0.00071 -0.00014 0.00013 0.00000 0.00004 -0.00003 -0.00001 -0.00012 0.00003 0.00009 0.00015 -0.00016 -0.00020 0.00018 -0.00018 0.00022 0.00003 -0.00002 -0.00001 0.00039 0.00020 0.00032 -0.00037 -0.00137 -0.00148 -0.00146 -0.00157 0.00000 0.00000 -0.00051 0.00018 0.00219 0.00219 0.00000 0.00000 -0.00034 -0.00014 -0.00024 -0.00004 0.00014 0.00014 0.00004 0.00004 -0.00235 -0.00213 -0.00208 -0.00254 -0.00232 -0.00227 0.00019 0.00011 -0.00024 0.00008 -0.00003 0.00007 0.00014 0.00022 -0.00047 -0.00013 0.00013 0.00003 -0.00010 -0.00007 0.00008 0.00004 0.00004 -0.00001 0.00097 0.00003 -0.00001 -0.00013 0.00148 -0.00002 0.00003 -0.00034 0.00039 -0.00003 0.00003 -0.00004 0.00001 -0.00054 0.00008 0.00045 0.00038 -0.00003 0.00007 -0.00024 -0.00003 -0.00018 0.00018 -0.00025 0.00007 0.00038 0.00046 0.00104 -0.00023 -0.00066 -0.00018 -0.00253 -0.00205 -0.00093 -0.00005 -0.00118 0.00007 0.00463 0.00377 0.00121 0.00034 0.00011 0.00002 -0.00037 -0.00046 -0.00024 0.00067 0.00021 0.00111 -0.00257 -0.00264 -0.00285 -0.00248 -0.00255 -0.00276 3.44711 2.60778 2.53483 2.65949 1.92870 1.92412 2.57909 2.55063 2.62047 1.92549 1.92668 2.67940 2.71838 2.85430 2.09362 2.07886 2.09414 2.02999 2.06345 2.06535 2.01952 2.01915 2.08656 2.03611 2.06851 2.15945 2.08597 2.03715 2.11294 2.04704 2.12320 2.05606 2.12405 2.10294 1.95367 1.90171 1.94709 1.88745 1.88056 1.89150 2.02860 2.01457 2.23996 0.00736 -3.12931 3.09665 -0.05735 2.52154 -0.65912 -0.06310 3.03942 -3.12279 0.03693 -3.11899 0.03493 2.71008 -0.44941 0.02235 -3.13714 -3.12499 0.01146 0.05467 -3.09206 3.09958 -0.02340 -0.07839 3.08181 -2.04016 0.04652 2.13415 1.10638 -3.09012 -1.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000046 0.006560 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.937118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 3 4 4 5 5 5 6 6 7 9 9 9 10 7 10 6 14 15 8 10 8 16 17 7 8 9 11 12 13 1.824 1.3799 1.3415 1.4073 1.0206 1.0182 1.3647 1.3496 1.3869 1.019 1.0195 1.4179 1.4386 1.5105 1.1079 1.1001 1.1081 -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 = 0.0001|-DE/DX = -0.0002|-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 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 7 6 6 14 8 8 8 16 3 3 7 2 2 6 4 4 5 7 7 7 11 11 12 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 14 15 15 10 16 17 17 7 8 8 6 9 9 5 6 6 11 12 13 12 13 13 2 4 4 116.3104 118.1715 118.3338 115.7106 115.6961 119.4663 116.6619 118.5153 123.7468 119.4949 116.7219 121.0606 117.289 121.6498 117.8345 121.6941 120.464 111.9151 108.9617 111.5558 108.1562 107.7497 108.3853 116.2198 115.441 128.3364 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 10 10 7 7 14 14 15 15 10 10 8 8 16 16 17 17 3 3 8 8 3 3 7 7 2 2 2 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 10 10 6 6 6 6 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 6 9 1 4 7 8 7 8 5 6 1 2 4 6 4 6 2 9 2 9 4 5 4 5 11 12 13 11 12 0.4 -179.323 177.3659 -3.2724 144.5117 -37.7547 -3.4702 174.2633 -178.8694 2.1192 -178.637 1.9971 155.0107 -25.9652 1.2113 -179.7646 -179.0549 0.6559 3.1537 -177.1356 177.6066 -1.3791 -4.5032 176.511 -116.7457 2.8169 122.4411 63.533 -176.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5333 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.630929 0.000000 5.884927 3.779435 0.000000 2.623155 2.435206 3.740679 0.000000 4.967045 4.167265 2.838726 2.347221 0.000000 4.443222 2.426238 1.444772 2.455351 2.467329 0.000000 3.898495 1.370711 2.535571 2.800235 3.714233 1.408011 0.000000 3.904776 2.796435 2.456216 1.387374 1.372962 1.437591 2.434742 0.000000 5.055625 2.431279 3.037597 4.288892 4.998482 2.535597 1.490263 3.827138 0.000000 1.719070 1.364291 4.166120 1.358316 3.570907 2.724203 2.329195 2.332690 3.677425 0.000000 5.699232 3.138302 3.096592 4.812407 5.299887 2.902845 2.152481 4.230214 1.099550 4.307073 0.000000 4.947987 2.511338 4.124669 4.770530 5.857418 3.451841 2.156371 4.589702 1.106811 3.873073 1.767224 0.000000 5.781578 3.199281 3.001106 4.830157 5.226265 2.849902 2.156088 4.199842 1.098470 4.358578 1.783687 1.770293 0.000000 6.341582 4.156855 1.019627 4.297597 3.399416 2.035155 2.889013 3.064687 3.136512 4.644672 3.365143 4.193041 2.737656 0.000000 6.330299 4.060895 1.018618 4.377921 3.650020 2.037773 2.755811 3.189525 2.872500 4.637728 2.575918 3.963970 2.929165 1.643672 0.000000 5.885188 4.776531 2.495039 3.266652 1.011068 2.676000 4.062045 2.067044 5.151144 4.390372 5.320673 6.121026 5.263764 3.033026 3.259377 0.000000 5.006359 4.729147 3.841827 2.527843 1.009180 3.373088 4.505122 2.070991 5.870193 3.875975 6.187858 6.660583 6.156412 4.399447 4.619090 1.734240 0.000000 1.7684196 0.8640697 0.5844687 -10.00822 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97459 1.00954 1.09746 0.89588 1.78274 1.80441 1.80146 0.22815 0.22651 0.22751 0.67669 0.95236 0.90595 0.51383 0.93951 0.94427 1.15975 0.83031 0.88696 0.73415 0.96910 1.08051 0.88378 -0.00408 0.15754 0.29720 1.15935 0.83099 0.84093 0.78840 0.92265 1.18829 0.96774 0.20374 0.51037 0.19868 1.15971 0.83039 0.88259 0.72740 0.95726 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0 0 151.5333 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.699798 0.000000 5.935043 3.743007 0.000000 2.695108 2.422218 3.715452 0.000000 5.047443 4.165594 2.834914 2.356610 0.000000 4.529329 2.435864 1.407294 2.448430 2.452789 0.000000 3.982943 1.379920 2.491533 2.796724 3.712118 1.417862 0.000000 3.962409 2.779419 2.458337 1.364718 1.386940 1.438560 2.431895 0.000000 5.159891 2.469195 2.994496 4.306031 5.005085 2.557222 1.510467 3.843016 0.000000 1.824031 1.341501 4.112423 1.349620 3.565505 2.706095 2.311883 2.298081 3.686369 0.000000 5.847996 3.198602 3.053022 4.836559 5.262983 2.919818 2.181277 4.234753 1.107855 4.340223 0.000000 5.004194 2.508103 4.066290 4.749478 5.838282 3.445143 2.138105 4.568835 1.100067 3.845504 1.788019 0.000000 5.859659 3.228939 2.959745 4.845197 5.263997 2.873731 2.177027 4.231048 1.108148 4.354373 1.789935 1.790843 0.000000 6.445101 4.484168 1.020640 4.035888 2.644001 2.092465 3.330485 2.709704 3.908060 4.658191 4.037208 4.965462 3.703925 0.000000 6.508453 4.063070 1.018164 4.531993 3.849156 2.092182 2.693784 3.370120 2.636196 4.704390 2.514283 3.733125 2.432580 1.726270 0.000000 5.934120 4.756310 2.567568 3.249931 1.018990 2.682918 4.057573 2.086232 5.156274 4.355953 5.234446 6.097111 5.355072 2.248266 3.528460 0.000000 5.032372 4.696948 3.853204 2.499279 1.019487 3.354282 4.487812 2.057163 5.869636 3.837967 6.163511 6.625085 6.179296 3.623624 4.866891 1.752019 0.000000 1.7687220 0.8418018 0.5734943 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2892 LenP2D= 10254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.08D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -872.979672038515 -872.994293097841 -0.014621059326 -873.166057972228 -0.171764874387 -873.169944863873 -0.003886891645 -873.179723839906 -0.009778976034 -873.180833814149 -0.001109974243 -873.180942592881 -0.000108778732 -873.180951960580 -0.000009367699 -873.180953428261 -0.000001467681 -873.180956787586 -0.000003359325 -873.180957002164 -0.000000214577 -873.180956948305 0.000000053859 -873.180957036415 -0.000000088110 -873.180957040456 -0.000000004041 -873.180957040853 -0.000000000397 -873.180957040867 -0.000000000014 -873.180957040877 -0.000000000010 -873.180957041 17 8.702434544966e+02 -3.231536369055e+03 9.006354841417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186031. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27188523e+00 -7.78995171e-02 1.18831700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.040322659 0.000138407 -0.001467601 0.013157611 -0.004058258 -0.000832452 0.003866843 0.004822861 -0.001969159 -0.002599991 0.002455124 -0.000893867 -0.002329776 0.007156874 0.004470569 0.003038995 -0.015310163 0.002290994 0.006415113 -0.006050380 0.000200733 0.014604500 0.000840194 -0.003936456 -0.000011033 0.015592508 -0.000689423 -0.052702927 -0.000113328 0.002855390 -0.004830950 0.000343371 0.003345550 0.000905910 -0.006148379 0.000433335 -0.005661287 -0.000521528 -0.002143116 -0.008470902 -0.002845366 -0.009705955 -0.005962106 0.002676615 0.009993306 -0.008639045 0.005044615 -0.000687149 0.008896386 -0.004023166 -0.001264697 0.052702927 0.010990840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.192248515171 -873.192354077005 -0.000105561834 -873.192353723580 0.000000353425 -873.192354396739 -0.000000673159 -873.192447646795 -0.000093250055 -873.192447732973 -0.000000086178 -873.192447625402 0.000000107571 -873.192447841181 -0.000000215779 -873.192447848943 -0.000000007762 -873.192447849465 -0.000000000522 -873.192447849525 -0.000000000060 -873.192447849531 -0.000000000006 -873.192447849531 0.000000000000 -873.192447850 13 8.700260286094e+02 -3.224370426600e+03 8.971973696346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185949. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O 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 -100.683748 -14.030970 -14.030502 -14.008685 -14.002390 -10.001924 -9.997836 -9.965087 -9.958994 -9.904877 -9.162813 -6.988730 -6.975202 -6.974025 -0.929136 -0.870451 -0.852640 -0.806279 -0.758893 -0.700101 -0.663787 -0.590820 -0.571670 -0.531532 -0.489965 -0.481555 -0.463007 -0.440709 -0.410275 -0.396629 -0.375929 -0.358189 -0.350898 -0.330018 -0.299848 -0.260401 -0.258324 -0.252237 -0.235536 -0.205484 -0.185838 -0.058914 -0.041922 0.003864 0.022583 0.063552 0.079888 0.093242 0.107849 0.115854 0.131993 0.157470 0.170600 0.178598 0.204697 0.209365 0.231627 0.244904 0.252043 0.260852 0.269203 0.291835 0.309293 0.333499 0.347883 0.349034 0.367016 0.375450 0.393495 0.398577 0.409680 0.425178 0.436932 0.453674 0.477721 0.507953 0.527501 0.532531 0.565972 0.574950 0.587145 0.644767 0.663725 0.677311 0.687939 0.714179 0.720319 0.746632 0.757055 0.786951 0.809640 0.834111 0.874570 0.908311 0.930402 0.946553 0.999283 1.038293 1.055379 1.075478 1.106427 1.108763 1.140303 1.262727 1.338755 1.398137 1.420347 1.497423 5.895714 5.918836 5.926307 8.834626 22.330951 22.442998 22.555330 22.619364 22.683168 31.447823 31.473219 31.520153 31.537061 217.737218 137.016832 22.046443 22.047636 22.045461 22.045513 15.957075 15.956449 15.955303 15.956143 15.955542 21.397993 20.478600 20.496998 20.498254 1.819183 1.909905 1.937485 2.114694 2.547715 2.055096 1.626409 1.844294 1.731909 1.425924 1.553278 1.534930 1.736951 1.529992 1.092164 1.803759 1.080924 1.719288 1.197532 1.421610 1.424069 2.079641 2.024064 2.360593 1.869537 1.970583 1.747242 1.814251 1.914169 2.982452 1.375316 1.339570 1.879795 1.497403 1.270976 1.187198 1.099756 1.623330 1.652362 1.231094 1.962434 1.836003 1.848738 1.202046 1.297489 1.195541 1.219660 1.759611 1.380127 1.932839 1.579344 2.117892 2.084447 1.502508 2.477895 2.266873 2.299346 2.286257 2.733378 1.697606 2.187713 2.003938 2.569312 2.461830 3.372927 2.476877 2.862764 2.383647 2.313478 2.424279 2.493982 2.852238 2.407780 2.594163 2.744252 2.684829 2.593050 2.671750 2.953275 3.078118 2.898588 3.027614 2.626461 2.745584 2.574787 2.908394 2.660950 3.238756 2.982849 2.801534 3.713307 3.932312 3.769326 3.878411 16.519354 16.517361 16.583456 34.862743 57.409514 57.401513 57.409453 57.390692 57.386327 80.072072 80.070813 80.071243 80.069930 561.929624 8.700260286094D+02 PT935S 2018-04-26T04:43:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H 0.051276 0.004779 -0.611131 0.004178 -0.600173 -0.056573 0.207551 0.192665 -0.798103 -0.384255 0.233168 0.274141 0.228955 0.292940 0.287807 0.343565 0.329210 0.00000 -10.00192 -9.99784 -9.96509 -9.95899 -9.90488 -9.16281 -6.98873 -6.97520 -6.97402 -0.92914 -0.87045 -0.85264 -0.80628 -0.75889 -0.70010 -0.66379 -0.59082 -0.57167 -0.53153 -0.48997 -0.48156 -0.46301 -0.44071 -0.41027 -0.39663 -0.37593 -0.35819 -0.35090 -0.33002 -0.29985 -0.26040 -0.25832 -0.25224 -0.23554 -0.20548 -0.18584 -0.05891 -0.04192 0.00386 0.02258 0.06355 0.07989 0.09324 0.10785 0.11585 0.13199 0.15747 0.17060 0.17860 0.20470 0.20936 0.23163 0.24490 0.25204 0.26085 0.26920 0.29184 0.30929 0.33350 0.34788 0.34903 0.36702 0.37545 0.39349 0.39858 0.40968 0.42518 0.43693 0.45367 0.47772 0.50795 0.52750 0.53253 0.56597 0.57495 0.58714 0.64477 0.66373 0.67731 0.68794 0.71418 0.72032 0.74663 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97477 1.01004 1.09389 0.90779 1.78177 1.80386 1.80172 0.22893 0.22707 0.22793 0.65547 0.93945 0.90429 0.56863 0.96275 0.97109 1.15974 0.83034 0.88752 0.72835 0.97155 1.08703 0.87837 -0.00044 0.13154 0.28862 1.15909 0.83134 0.81446 0.77361 0.94133 1.01865 1.17714 0.19350 0.26360 0.51347 1.15967 0.83042 0.88218 0.71387 0.95766 1.09521 0.90160 -0.02756 0.15193 0.29620 1.15910 0.83131 0.82106 0.74839 1.00824 0.95948 1.17534 0.22003 0.20672 0.50947 1.17428 0.81411 0.75404 0.34745 0.82341 0.93209 0.84631 0.00049 -0.02919 0.21148 1.17439 0.81409 0.76478 0.32334 0.85680 0.91666 0.78658 -0.00700 -0.03664 0.23070 1.17437 0.81414 0.77423 0.24632 0.87792 0.87533 0.80449 0.01302 0.07757 0.19784 1.17418 0.81432 0.72352 0.72617 0.93628 0.88377 0.91829 0.25243 0.17541 0.19150 1.17434 0.81436 0.76166 0.53885 0.81297 0.88970 0.83880 0.01522 0.31105 0.22602 0.50633 0.26409 0.50516 0.21884 0.50625 0.27066 0.49445 0.20149 0.49489 0.18143 0.49215 0.19147 0.48672 0.17739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.027305 0.037371 -0.686195 0.038829 -0.639135 0.125529 0.176321 0.144761 -0.795882 -0.382978 0.229577 0.276003 0.223087 0.304064 0.323675 0.316379 0.335897 0.00000 -2.93886035e+00 -4.10104588e-01 1.18031845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4698 -1.0424 0.3000 7.5482 -62.2915 -57.4059 -67.4902 0.7948 1.4669 -1.0323 0.1043 4.9900 -5.0943 0.7948 1.4669 -1.0323 -99.2200 -27.8621 13.7914 -41.1294 -3.5447 0.9003 -13.3176 0.8171 10.8595 0.9871 -1381.0285 -689.0050 -86.0193 26.0090 68.8604 45.1502 -23.0671 47.7738 -9.1605 -364.9837 -268.2724 -156.7326 -3.7162 5.2019 2.8615 0 -873.1924478 4.244E-9 7.039E-5 0.0775806,3.7099323,-3.7875129,0.5909262,1.0906413,-0.7674807 C01 [X(C5H7Cl1N4)] -2.9388603 -0.4101046 0.1180318 @ -0.000041533 -0.000017296 0.000023000 -0.000034058 -0.000047173 0.000008614 0.000029935 -0.000023014 -0.000077950 0.000034402 -0.000155701 -0.000032396 0.000057299 0.000247329 0.000075526 0.000050309 -0.000162858 0.000070768 0.000098328 0.000031565 0.000001101 -0.000155652 0.000004617 0.000059289 0.000011181 -0.000004462 -0.000020921 0.000057190 0.000163910 -0.000103885 -0.000029973 0.000023873 0.000022631 0.000002669 -0.000008650 0.000011919 -0.000025252 0.000008136 -0.000008914 -0.000071863 0.000000046 0.000028995 -0.000019644 0.000039609 0.000020164 -0.000033721 -0.000049750 -0.000077940 0.000070383 -0.000050181 -0.000000003 151.5333 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000275295 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5333 0 1 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19383.inp" -scrdir="/scratch/" chk=000275295-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 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 (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| 0.000245 0.000077 0.008637 0.002057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.9545463505 122 280 122 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.699799 0.000000 5.935043 3.743007 0.000000 2.695108 2.422219 3.715452 0.000000 5.047443 4.165594 2.834914 2.356609 0.000000 4.529329 2.435864 1.407294 2.448430 2.452789 0.000000 3.982944 1.379920 2.491533 2.796724 3.712117 1.417862 0.000000 3.962410 2.779419 2.458337 1.364719 1.386940 1.438560 2.431896 0.000000 5.159892 2.469195 2.994496 4.306032 5.005085 2.557223 1.510467 3.843016 0.000000 1.824032 1.341501 4.112423 1.349620 3.565505 2.706095 2.311882 2.298081 3.686369 0.000000 5.847997 3.198601 3.053022 4.836559 5.262983 2.919818 2.181277 4.234753 1.107855 4.340222 0.000000 5.004195 2.508103 4.066290 4.749478 5.838282 3.445143 2.138105 4.568836 1.100066 3.845504 1.788018 0.000000 5.859659 3.228938 2.959745 4.845197 5.263996 2.873731 2.177027 4.231048 1.108147 4.354372 1.789935 1.790843 0.000000 6.445101 4.484167 1.020639 4.035888 2.644001 2.092465 3.330484 2.709703 3.908059 4.658191 4.037208 4.965461 3.703925 0.000000 6.508453 4.063070 1.018163 4.531993 3.849156 2.092182 2.693784 3.370119 2.636196 4.704390 2.514283 3.733125 2.432581 1.726270 0.000000 5.934120 4.756310 2.567569 3.249931 1.018990 2.682919 4.057573 2.086231 5.156275 4.355953 5.234447 6.097111 5.355072 2.248266 3.528460 0.000000 5.032372 4.696949 3.853205 2.499279 1.019487 3.354282 4.487813 2.057163 5.869636 3.837967 6.163512 6.625086 6.179296 3.623625 4.866891 1.752019 0.000000 C5H7ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:9,7,6,8,10,1,3,5,2,4/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClN2NN2NC3C3C3CC3HHHHHHH/rB:;;;;s3;s2s6;s4s5s6;s7;s1s2s4;s9;s9;s9;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.7687217 0.8418017 0.5734942 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= 3081 NPrTT= 15455 LenC2= 2892 LenP2D= 10254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.08D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -873.003768943374 -873.001753626021 0.002015317354 -873.167482501322 -0.165728875301 -873.170432048408 -0.002949547086 -873.189784401954 -0.019352353546 -873.192122189557 -0.002337787604 -873.192329129086 -0.000206939528 -873.192341439150 -0.000012310064 -873.192347018944 -0.000005579795 -873.192449336873 -0.000102317929 -873.192449429476 -0.000000092603 -873.192449404410 0.000000025066 -873.192449541050 -0.000000136640 -873.192449554144 -0.000000013094 -873.192449555391 -0.000000001247 -873.192449555436 -0.000000000045 -873.192449555444 -0.000000000007 -873.192449555449 -0.000000000005 -873.192449555 18 8.700260025188e+02 -3.224370302377e+03 8.971973039526e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29186149. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29176324. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.89D+02 9.33D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 1.07D+02 1.77D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 5.52D-01 2.10D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 8.62D-04 4.34D-03. 37 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.75D-07 4.08D-05. 6 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 1.92D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 2.86D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.651 4.301 105.492 -0.033 0.895 43.300 260.957 22.469 216.917 -0.307 3.408 64.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.900S 2018-04-26T04:45:41.000+02:00 -100.68375 -14.03098 -14.03050 -14.00868 -14.00239 -10.00193 -9.99784 -9.96509 -9.95899 -9.90488 -9.16281 -6.98873 -6.97520 -6.97403 -0.92914 -0.87045 -0.85264 -0.80628 -0.75889 -0.70010 -0.66379 -0.59082 -0.57167 -0.53153 -0.48997 -0.48156 -0.46301 -0.44071 -0.41027 -0.39663 -0.37593 -0.35819 -0.35090 -0.33002 -0.29985 -0.26040 -0.25832 -0.25224 -0.23554 -0.20548 -0.18584 -0.05892 -0.04192 0.00386 0.02258 0.06355 0.07989 0.09324 0.10785 0.11586 0.13201 0.15747 0.17061 0.17861 0.20470 0.20937 0.23164 0.24492 0.25204 0.26087 0.26924 0.29183 0.30930 0.33349 0.34788 0.34903 0.36703 0.37544 0.39350 0.39857 0.40968 0.42517 0.43693 0.45371 0.47771 0.50795 0.52749 0.53256 0.56597 0.57494 0.58714 0.64478 0.66369 0.67731 0.68792 0.71416 0.72030 0.74663 0.75706 0.78696 0.80965 0.83411 0.87457 0.90831 0.93040 0.94655 0.99930 1.03829 1.05538 1.07552 1.10642 1.10875 1.14031 1.26274 1.33874 1.39817 1.42034 1.49741 5.89570 5.91883 5.92632 8.83463 22.33095 22.44300 22.55533 22.61937 22.68317 31.44782 31.47322 31.52015 31.53706 217.73722 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.027281 0.037318 -0.686209 0.038796 -0.639138 0.125506 0.176367 0.144802 -0.795812 -0.383013 0.229559 0.275993 0.223066 0.304074 0.323676 0.316391 0.335904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N N C C C C C -0.027281 0.037318 -0.058459 0.038796 0.013158 0.125506 0.176367 0.144802 -0.067194 -0.383013 0.00000 -2.92108025e+00 -5.32434378e-01 -5.51624144e-02 1.32651343e+02 4.30140921e+00 1.05492169e+02 -3.28391290e-02 8.94729776e-01 4.32998524e+01 -6.0192 0.0006 0.0028 0.0030 6.4861 10.0861 90.8553 133.5904 163.3790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.8430 133.5866 163.3787 223.2705 232.6143 256.1024 281.7593 287.3390 364.5905 374.2467 483.4106 521.6370 530.1900 536.6520 544.7219 556.9981 598.4576 653.2709 719.5058 772.7764 876.3479 923.8779 984.8536 1031.9581 1040.5505 1167.1171 1212.5863 1309.9530 1315.1640 1354.6289 1394.0007 1456.3041 1468.8370 1472.8659 1544.6755 1552.6163 1618.6541 1641.5862 2965.9921 3038.5470 3120.4396 3515.9886 3522.8247 3654.2581 3669.8192 3.3279 1.1567 4.1668 5.0913 6.3267 1.3486 2.4079 2.8154 4.1210 12.4076 1.1699 5.2420 3.1174 3.7814 1.4630 1.7981 1.9532 9.2667 5.1005 8.1763 7.7466 2.6250 1.8731 1.6648 1.5276 2.1080 3.7687 4.8719 6.5958 5.6346 1.4019 1.1494 5.4888 1.0559 3.9453 6.4048 1.3860 1.1337 1.0398 1.0975 1.0955 1.0463 1.0448 1.0999 1.1032 0.0162 0.0122 0.0655 0.1495 0.2017 0.0521 0.1126 0.1370 0.3227 1.0239 0.1611 0.8404 0.5163 0.6416 0.2558 0.3287 0.4122 2.3300 1.5557 2.8768 3.5052 1.3201 1.0704 1.0446 0.9745 1.6918 3.2649 4.9256 6.7217 6.0920 1.6051 1.4362 6.9770 1.3496 5.5464 9.0966 2.1396 1.8001 5.3896 5.9699 6.2851 7.6210 7.6393 8.6539 8.7534 0.9200 0.1915 5.4755 2.0426 0.5723 13.3382 4.9741 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