Gaussian 09 GINC-KIMIK2123 CBGUSER 000084304 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.53609999999992 1 1 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1504.inp" -scrdir="/scratch/" chk=000084304.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000084304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 7 7 8 9 9 10 10 11 12 11 4 4 7 6 8 8 9 10 11 13 12 14 12 15 1.7211 1.2536 1.2534 1.4224 1.09 1.3822 1.3949 1.395 1.3948 1.3949 1.0879 1.3949 1.0867 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 8 5 5 7 7 7 11 8 8 12 1 1 9 10 10 11 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 8 9 9 7 10 10 11 13 13 12 14 14 9 12 12 11 15 15 122.2329 118.8803 118.8868 120.8607 119.1405 119.9988 121.0429 118.9489 120.008 119.9959 121.408 118.5961 119.9919 120.4893 119.5188 120.0379 119.9648 119.9973 120.0081 119.188 120.8039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 6 6 5 5 8 8 3 3 -1 -2 179.9896 estimate D2E/DX2|estimate D2E/DX2 180.0004 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 2 2 3 3 4 4 9 9 4 4 8 8 5 5 7 7 7 7 13 13 8 8 14 14 1 1 9 9 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 5 10 5 10 11 13 11 13 12 14 12 14 1 12 1 12 11 15 11 15 10 15 10 15 179.9986 -0.0006 -0.0186 179.9822 0.1461 -179.9992 -179.8546 0.0 179.9993 -0.0237 0.0 179.9771 179.8624 -0.1043 0.0047 -179.962 179.9092 -0.0047 -0.0685 -179.9824 -0.0095 -179.972 179.9575 -0.005 -179.9046 0.0574 0.0095 179.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3125 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.67D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01395 0.01925 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.03567 0.07451 0.09744 0.15827 0.15974 0.16025 0.18022 0.22536 0.23429 0.24758 0.25000 0.25145 0.26964 0.32270 0.34828 0.35154 0.35202 0.36526 0.38845 0.42390 0.44732 0.46290 0.46426 0.46574 0.48639 0.58131 0.67759 0.79694 1.34888 RFO step: Lambda=-1.41050045D-06. 1 2 3 0.00139238 0.00000495 0.00000000 0.00000604 0.00000380 0.00000380 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.35124 2.40383 2.44952 2.82209 2.19068 2.62259 2.69782 2.63339 2.69587 2.68636 2.06893 2.65292 2.06782 2.68178 2.06653 2.20452 2.06993 2.00873 2.08601 2.08919 2.10799 2.12546 2.05816 2.09956 2.06890 2.08550 2.12878 2.07760 2.10483 2.10076 2.07516 2.08799 2.12003 2.09229 2.09179 2.09910 3.35332 3.13718 3.14028 -0.00144 0.00119 -3.14053 -0.00017 -3.14157 3.14155 0.00015 -3.14152 0.00004 -0.00005 3.14150 -3.14157 0.00007 -0.00016 3.14148 -3.14157 -0.00002 0.00006 -3.14158 0.00009 -3.14152 -3.14155 0.00002 3.14155 -0.00003 0.00000 -3.14158 -0.00003 0.00011 0.00010 0.00016 -0.00026 0.00005 0.00003 -0.00005 0.00003 0.00003 0.00005 0.00004 0.00002 0.00011 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00043 0.00011 0.00012 -0.00011 -0.00010 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00065 -0.00019 -0.00103 0.00024 0.00034 0.00009 -0.00008 -0.00030 -0.00018 0.00000 0.00004 -0.00008 -0.00017 -0.00003 0.00032 -0.00040 0.00003 -0.00022 0.00023 0.00000 -0.00008 0.00000 0.00008 -0.00009 0.00002 0.00007 -0.00012 0.00003 0.00009 -0.00015 0.00007 0.00008 0.00005 0.00008 -0.00014 0.00119 0.00439 0.00090 0.00101 -0.00089 -0.00079 0.00018 -0.00003 0.00008 -0.00014 -0.00005 -0.00002 0.00006 0.00008 -0.00006 -0.00008 0.00015 0.00013 -0.00004 0.00001 -0.00007 -0.00001 -0.00008 -0.00005 -0.00006 -0.00003 0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00067 0.00026 0.00141 -0.00043 -0.00035 -0.00005 0.00008 0.00040 0.00028 0.00008 0.00000 0.00013 0.00035 0.00006 -0.00046 0.00043 0.00003 0.00031 -0.00012 -0.00019 0.00007 -0.00009 0.00002 0.00033 -0.00018 -0.00015 0.00015 -0.00005 -0.00010 0.00022 0.00000 -0.00022 -0.00009 -0.00012 0.00021 -0.00182 0.00224 0.00050 0.00058 -0.00041 -0.00033 0.00007 0.00001 -0.00001 -0.00007 -0.00006 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00008 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00003 0.00008 0.00038 -0.00019 -0.00001 0.00004 0.00000 0.00010 0.00010 0.00008 0.00004 0.00005 0.00018 0.00003 -0.00012 0.00005 0.00008 0.00009 0.00011 -0.00020 -0.00001 -0.00009 0.00010 0.00024 -0.00016 -0.00008 0.00003 -0.00002 -0.00001 0.00006 0.00008 -0.00014 -0.00003 -0.00004 0.00008 -0.00063 0.00663 0.00140 0.00159 -0.00130 -0.00111 0.00025 -0.00003 0.00006 -0.00022 -0.00011 -0.00005 0.00008 0.00013 -0.00003 -0.00011 0.00024 0.00016 -0.00002 0.00003 -0.00007 -0.00003 -0.00013 -0.00011 -0.00005 -0.00003 0.00004 0.00002 0.00000 -0.00002 3.35116 2.40381 2.44960 2.82247 2.19049 2.62257 2.69786 2.63339 2.69597 2.68646 2.06901 2.65296 2.06788 2.68197 2.06656 2.20440 2.06998 2.00881 2.08610 2.08929 2.10780 2.12545 2.05807 2.09966 2.06914 2.08534 2.12871 2.07762 2.10481 2.10075 2.07522 2.08807 2.11990 2.09226 2.09175 2.09918 3.35269 3.14380 -3.14150 0.00015 -0.00011 3.14155 0.00008 3.14158 -3.14157 -0.00007 3.14156 -0.00002 0.00003 -3.14155 3.14158 -0.00004 0.00008 -3.14154 -3.14159 0.00001 -0.00001 3.14158 -0.00004 3.14156 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000078 0.008868 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.574817e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 7 7 8 9 9 10 10 11 12 11 4 4 7 6 8 8 9 10 11 13 12 14 12 15 1.7734 1.2721 1.2962 1.4934 1.1593 1.3878 1.4276 1.3935 1.4266 1.4216 1.0948 1.4039 1.0942 1.4191 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 4 4 8 5 5 7 7 7 11 8 8 12 1 1 9 10 10 11 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 8 9 9 7 10 10 11 13 13 12 14 14 9 12 12 11 15 15 126.3099 118.5981 115.0918 119.5194 119.7016 120.779 121.7799 117.9239 120.2962 118.539 119.4906 121.9704 119.0376 120.5979 120.3646 118.8979 119.6332 121.4689 119.8793 119.851 120.2697 -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 = 0.0001|-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 A22 6 5 8 3 -1 192.131 -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 2 2 3 3 4 4 9 9 4 4 8 8 5 5 7 7 7 7 13 13 8 8 14 14 1 1 9 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 5 10 5 10 11 13 11 13 12 14 12 14 1 12 1 12 11 15 11 15 10 15 10 -180.0752 -0.0824 0.0684 180.0612 -0.0097 180.0011 -180.0024 0.0083 180.0042 0.0022 -0.0031 -180.0051 180.0011 0.0041 -0.0092 -180.0063 -179.9986 -0.0011 0.0034 180.001 0.0051 180.0042 180.0022 0.0013 -180.0024 -0.0015 0.0 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53609999999992 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.207551 0.000000 6.257517 2.195187 0.000000 5.129952 1.253623 1.253433 0.000000 5.892947 4.090196 2.473661 2.837556 0.000000 6.982847 4.746229 2.773955 3.515645 1.089992 0.000000 4.000655 2.305951 2.305868 1.422439 2.417588 3.407880 0.000000 4.510920 3.576861 2.745281 2.450430 1.382212 2.472204 1.394892 0.000000 2.703997 2.709904 3.562670 2.429378 3.686771 4.733051 1.395000 2.416103 0.000000 4.000022 4.721913 4.138880 3.723418 2.392147 3.375783 2.416055 1.394815 2.789944 0.000000 1.721142 4.104389 4.720865 3.709592 4.171835 5.261764 2.416065 2.789779 1.394889 2.416170 0.000000 2.703052 4.931697 4.950214 4.212046 3.669979 4.709847 2.789712 2.415870 2.416024 1.394905 1.394933 0.000000 2.828185 2.420662 3.920177 2.673103 4.583193 5.575609 2.170580 3.411323 1.087932 3.877641 2.140562 3.392306 0.000000 4.852553 5.690115 4.810032 4.606802 2.629440 3.373914 3.404120 2.159771 3.876636 1.086721 3.397691 2.149533 4.964262 0.000000 2.865991 5.997891 6.013469 5.299061 4.536415 5.514633 3.876686 3.395474 3.406501 2.146253 2.163465 1.087051 4.293721 2.460475 0.000000 1.5161973 0.5598042 0.4088505 -14.37264 -10.21837 -10.19327 -10.18162 -10.15271 -10.13866 -10.13338 -9.37995 -7.20584 -7.19263 -7.19016 -1.34922 -1.32919 -1.15995 -1.07928 -1.02746 -0.97814 -0.95158 -0.87589 -0.83539 -0.79410 -0.73329 -0.71677 -0.70693 -0.67332 -0.67010 -0.65916 -0.63924 -0.62679 -0.61641 -0.60736 -0.57758 -0.56484 -0.54970 -0.51705 -0.46666 -0.45558 -0.44620 -0.44091 -0.43629 -0.41455 -0.34579 -0.32298 -0.30524 -0.24710 -0.22812 -0.17361 -0.13948 -0.10828 -0.07740 -0.05944 -0.04437 -0.02665 -0.01518 0.00476 0.02442 0.03128 0.05440 0.07225 0.08080 0.10302 0.11777 0.12641 0.12755 0.14747 0.15653 0.17287 0.17844 0.18450 0.18696 0.19443 0.19516 0.20615 0.25020 0.26376 0.26676 0.28178 0.30796 0.31723 0.33992 0.35291 0.39101 0.41653 0.42188 0.43908 0.44875 0.45956 0.50302 0.50783 0.51844 0.52702 0.53927 0.56289 0.57643 0.60525 0.63179 0.65889 0.69539 0.74992 0.77152 0.79483 0.81501 0.82510 0.89960 0.93547 1.00131 1.05059 1.09954 1.17978 1.19494 1.23698 1.42561 1.62743 5.68330 5.71759 5.71992 8.66471 22.00276 22.29358 22.35316 22.42335 22.45663 22.55748 30.98091 31.16556 31.33772 41.29183 41.40551 217.57769 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22394 0.97553 1.00868 1.10976 0.92254 1.78360 1.80280 1.80063 0.22793 0.22603 0.22701 0.69064 0.93837 0.90064 0.48619 0.85785 0.88519 1.13276 0.85874 0.99737 0.93282 1.36496 0.91658 1.01022 0.40328 0.16682 0.32621 1.13269 0.85882 0.98827 0.93274 0.94449 1.32091 1.05012 0.18505 0.39769 0.35845 1.15948 0.83053 0.89574 0.57875 0.99016 0.99359 1.00004 0.11576 0.09540 0.29985 1.15949 0.83039 0.90214 0.47704 1.05145 0.98708 0.99597 0.00648 0.25415 0.27170 1.16069 0.82909 0.98961 0.87133 1.01011 0.78425 0.82374 0.09816 0.08980 0.12238 1.17429 0.81386 0.77729 0.30452 0.90585 0.86520 0.84845 -0.10768 -0.09048 0.19342 1.17415 0.81408 0.76668 0.21415 0.77546 0.95187 0.93951 0.00051 -0.16008 0.20275 1.17434 0.81396 0.76021 0.56652 0.89644 0.99815 0.73582 -0.02161 0.14736 0.15697 1.17437 0.81402 0.76421 0.56173 0.91465 0.97210 0.73743 0.03495 0.12422 0.19271 1.17442 0.81391 0.76242 0.63465 0.85766 0.95741 0.77115 -0.05702 0.03715 0.23561 1.17438 0.81403 0.76270 0.53463 0.94663 0.93611 0.73880 0.06130 -0.00028 0.17525 0.49596 0.15028 0.50547 0.18776 0.50436 0.17837 2.6663 5.9866 0.0021 6.5535 -54.9122 -58.8037 -70.2206 -6.4172 0.0017 -0.0033 6.4000 2.5084 -8.9084 -6.4172 0.0017 -0.0033 -36.4174 54.8145 -0.0433 -14.9150 22.1086 0.0190 -34.1231 1.2873 -0.0273 -0.0145 -1891.3623 -770.7171 -66.1057 -5.4651 -0.0396 10.9108 0.0173 -0.2256 0.0662 -442.9632 -352.3158 -147.3482 -0.0468 -0.0667 7.3705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.347202 0.000000 6.369326 2.291529 0.000000 5.250744 1.272054 1.296230 0.000000 5.964225 4.167422 2.445311 2.896827 0.000000 7.097707 5.024399 2.967368 3.766890 1.159259 0.000000 4.047173 2.380532 2.356316 1.493388 2.459890 3.582781 0.000000 4.576738 3.665729 2.747350 2.523743 1.387813 2.532922 1.427627 0.000000 2.757232 2.794312 3.627316 2.496882 3.727792 4.881403 1.393532 2.452786 0.000000 4.072185 4.854730 4.173881 3.836640 2.411535 3.347438 2.475506 1.426592 2.860618 0.000000 1.773402 4.214508 4.776078 3.793826 4.190851 5.326399 2.419840 2.803338 1.421559 2.443318 0.000000 2.765439 5.064875 5.000374 4.321476 3.691396 4.710045 2.828204 2.439303 2.478122 1.403866 1.419139 0.000000 2.925530 2.459857 3.971739 2.694518 4.611332 5.737155 2.154695 3.441245 1.094830 3.955405 2.206267 3.477814 0.000000 4.938246 5.821321 4.829780 4.717620 2.648790 3.264362 3.469723 2.195838 3.954845 1.094245 3.438881 2.172851 5.049610 0.000000 2.909136 6.134333 6.070796 5.414988 4.574906 5.496588 3.921665 3.434267 3.465540 2.166797 2.185038 1.093562 4.380541 2.501327 0.000000 1.4077892 0.5451661 0.3929835 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3114 LenP2D= 11050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.32D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1003.67273539570 -1003.44537860172 0.227356793981 -1002.31459225235 1.130786349364 -1003.66064268980 -1.346050437445 -1003.88411954317 -0.223476853369 -1003.93380054887 -0.049681005705 -1003.94623894848 -0.012438399609 -1003.99305406616 -0.046815117676 -1004.00014347146 -0.007089405301 -1004.00080002009 -0.000656548633 -1004.00094596003 -0.000145939942 -1004.00095387816 -0.000007918123 -1004.00095518545 -0.000001307296 -1004.00093166685 0.000023518608 -1004.00093062346 0.000001043387 -1004.00093173175 -0.000001108286 -1004.00093177323 -0.000000041486 -1004.00093185599 -0.000000082758 -1004.00093187647 -0.000000020479 -1004.00093187704 -0.000000000566 -1004.00093187706 -0.000000000027 -1004.00093187708 -0.000000000016 -1004.00093187709 -0.000000000013 -1004.00093188 23 1.001407461314e+03 -3.811296093831e+03 1.073902527984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04898522e+00 2.35530821e+00 8.06968382e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 0.024291337 -0.008803023 -0.000001251 0.019620634 -0.036251750 0.000004467 -0.045229720 0.028602086 -0.000034336 -0.002043702 -0.028525637 0.000054935 0.155349241 -0.061959182 -0.000371025 -0.166155958 0.067605624 0.000310635 0.030087875 -0.004955781 -0.000033679 -0.010136902 0.011682186 0.000101583 -0.006529588 -0.012619924 -0.000023876 0.008671560 0.018864207 -0.000010593 -0.005157071 0.005962180 0.000073821 0.000100880 0.018145853 -0.000036605 -0.005507107 -0.005853787 -0.000013368 -0.000815310 0.005321351 -0.000007190 0.003453832 0.002785597 -0.000013519 0.166155958 0.039017385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.02492516990 -1004.02511018830 -0.000185018395 -1004.02507082394 0.000039364359 -1004.02511330145 -0.000042477513 -1004.02511413515 -0.000000833705 -1004.02511535764 -0.000001222482 -1004.02511567692 -0.000000319285 -1004.02511568804 -0.000000011120 -1004.02511569096 -0.000000002917 -1004.02511569103 -0.000000000067 -1004.02511569104 -0.000000000013 -1004.02511569105 -0.000000000009 -1004.02511569 12 1.000386996631e+03 -3.779600195537e+03 1.058892628299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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= 9045 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 O O O O O O O O O O O O O O O O O O O O O O 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 -100.899538 -18.994424 -18.994133 -14.403393 -14.389044 -14.360055 -10.219189 -10.196772 -10.189888 -10.157519 -10.144079 -10.138311 -9.377948 -7.204179 -7.190730 -7.188308 -1.306007 -1.287222 -1.153778 -1.060861 -1.011000 -0.962358 -0.939684 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31.149139 31.281297 41.264395 41.370897 217.536382 137.016798 29.116036 29.115983 22.046220 22.040366 22.047500 15.955078 15.953734 15.956227 15.954816 15.953195 15.954582 21.398896 20.479189 20.497644 20.500048 2.500659 2.490955 2.805717 1.755939 2.139289 2.168561 1.986608 2.130406 2.029313 1.619254 2.012172 1.591110 1.583690 2.377467 1.781104 1.797113 2.047930 1.847048 1.696788 2.168923 1.203021 1.946988 1.530007 1.629825 1.313474 2.478162 2.455217 2.447432 2.075881 2.597131 2.153154 2.430084 2.405758 1.847519 2.007747 2.796712 3.005558 2.061425 3.217567 1.937194 1.574766 1.851443 1.722501 1.777415 2.227161 1.885902 2.009095 1.258369 1.511421 1.339379 2.162369 1.418152 1.335178 1.820846 2.141230 2.017456 1.585398 1.867760 1.457552 2.196063 1.513957 1.848107 2.143906 1.625778 2.270175 2.348800 2.075234 1.839998 2.589019 1.843754 2.827498 2.518749 2.230815 2.661156 1.986208 2.910310 3.348488 2.308809 2.766986 2.477564 2.960087 2.682938 2.321310 2.823793 2.784315 2.412361 2.644603 2.826033 2.843601 2.927782 2.938125 2.742399 3.171449 3.000024 3.066270 3.643287 2.769947 3.768415 3.955963 3.083528 4.880264 5.373137 16.510124 16.572283 16.504567 34.871720 57.411132 57.410345 57.402236 57.397120 57.397660 57.382818 80.070291 80.067096 80.063482 105.850409 105.837273 561.945809 1.000386996631D+03 PT682.800S 2017-06-14T19:59:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.188795 -0.109767 -0.169245 0.040699 0.064117 0.220844 0.315287 0.320931 -0.228165 -0.290382 -0.187349 -0.143562 0.353754 0.306771 0.317271 1.00000 -14.36006 -10.21919 -10.19677 -10.18989 -10.15752 -10.14408 -10.13831 -9.37795 -7.20418 -7.19073 -7.18831 -1.30601 -1.28722 -1.15378 -1.06086 -1.01100 -0.96236 -0.93968 -0.86714 -0.82596 -0.78280 -0.73333 -0.68810 -0.68205 -0.67264 -0.65584 -0.64838 -0.63165 -0.62216 -0.61710 -0.60777 -0.56775 -0.56108 -0.55004 -0.50591 -0.46652 -0.45482 -0.45417 -0.44366 -0.43487 -0.43032 -0.35255 -0.33416 -0.31388 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.89954 -18.99442 -18.99413 -14.40339 -14.38904 -14.36006 -10.21919 -10.19677 -10.18989 -10.15752 -10.14408 -10.13831 -9.37795 -7.20418 -7.19073 -7.18831 -1.30601 -1.28722 -1.15378 -1.06086 -1.01100 -0.96236 -0.93968 -0.86714 -0.82596 -0.78280 -0.73333 -0.68810 -0.68205 -0.67264 -0.65584 -0.64838 -0.63165 -0.62216 -0.61710 -0.60777 -0.56775 -0.56108 -0.55004 -0.50591 -0.46652 -0.45482 -0.45417 -0.44366 -0.43487 -0.43032 -0.35255 -0.33416 -0.31388 -0.25443 -0.23917 -0.19664 -0.15384 -0.12067 -0.10085 -0.07300 -0.05858 -0.04475 -0.02289 -0.00529 0.00941 0.02363 0.04776 0.05954 0.07618 0.09790 0.11993 0.12398 0.12922 0.13681 0.15685 0.15846 0.17181 0.17703 0.18926 0.19044 0.19643 0.20596 0.23921 0.25438 0.25810 0.28137 0.30517 0.30526 0.33513 0.35010 0.36248 0.39900 0.41886 0.42504 0.43692 0.43784 0.47219 0.50175 0.50385 0.52008 0.52291 0.54535 0.56769 0.59787 0.61197 0.65413 0.68942 0.74681 0.76349 0.77526 0.80726 0.82003 0.91417 0.92924 0.99147 1.05800 1.09626 1.15303 1.18880 1.22593 1.41098 1.58874 5.68374 5.71774 5.72013 8.63217 22.00375 22.28983 22.34292 22.40537 22.44927 22.53075 31.01191 31.14914 31.28130 41.26440 41.37090 217.53638 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00414 0.01996 0.01664 0.01556 -0.01157 0.01081 -0.00020 -0.00716 -0.00387 0.00002 -0.00558 -0.00002 -0.00423 0.00601 -0.00358 0.00260 -0.00288 -0.00001 0.00627 -0.00252 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00004 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00921 -0.00515 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74389 1.22392 0.97572 1.00888 1.11132 0.92407 1.78266 1.80280 1.80065 0.22825 0.22622 0.22718 0.67497 0.93603 0.89883 0.50441 0.87364 0.89330 1.13284 0.85867 1.00450 0.93576 1.34802 0.90734 1.00826 0.40321 0.16966 0.32823 1.13282 0.85871 0.99904 0.93996 0.94942 1.25907 1.05770 0.20641 0.37937 0.36725 1.15963 0.83049 0.89493 0.63369 0.97096 0.97047 0.97836 0.12441 0.08392 0.30176 1.15958 0.83045 0.90033 0.54252 1.01957 0.97467 0.98098 0.02520 0.22467 0.29035 1.16084 0.82906 1.00062 0.91260 0.93450 0.80087 0.81803 0.10525 0.11466 0.15048 1.17441 0.81387 0.77409 0.37912 0.88966 0.84189 0.83368 -0.10792 -0.10599 0.19963 1.17423 0.81411 0.76415 0.28293 0.76625 0.94029 0.92053 -0.01390 -0.17808 0.20759 1.17437 0.81399 0.76004 0.57833 0.89073 0.99019 0.73494 -0.01595 0.13384 0.16438 1.17443 0.81403 0.76640 0.56835 0.90326 0.96040 0.73038 0.04416 0.11455 0.19523 1.17453 0.81393 0.76079 0.67106 0.82886 0.94165 0.75773 -0.04425 0.01898 0.23586 1.17442 0.81407 0.76325 0.54472 0.94111 0.92484 0.73715 0.05753 -0.00076 0.18153 0.49257 0.15969 0.50150 0.19175 0.50049 0.18357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.163262 -0.096491 -0.149749 0.051376 0.051667 0.173079 0.307562 0.321890 -0.224879 -0.271182 -0.159134 -0.137838 0.347743 0.306752 0.315942 1.00000 1.08983761e+00 2.07813959e+00 1.68568724e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7701 5.2821 0.0004 5.9644 -55.1109 -57.6599 -70.9779 -4.9103 -0.0046 -0.0045 6.1386 3.5897 -9.7283 -4.9103 -0.0046 -0.0045 -37.8523 51.2878 0.0356 -14.7730 19.7932 0.0033 -34.4474 0.8019 0.0195 -0.0030 -1935.7924 -820.5256 -67.4846 1.5208 -0.0147 19.9615 0.0702 0.0764 0.0795 -463.0254 -364.5491 -157.4842 0.0465 -0.0113 8.3566 0 -1004.0251157 5.691E-9 1.192E-4 4.5639246,2.6688278,-7.2327524,-3.6506892,-0.003399,-0.0033683 C01[X(C6H3Cl1N3O2)] 0.3766091 2.2524876 0.000562 @ -0.000032104 0.000008291 0.000004630 0.000067795 -0.000102305 0.000111054 -0.000083289 0.000052965 0.000114788 -0.000109320 -0.000045295 -0.000300731 -0.000266459 0.000163644 -0.000377595 0.000213934 -0.000146049 0.000206439 0.000158346 -0.000043095 0.000142240 0.000050970 -0.000037251 0.000095173 -0.000069082 0.000159606 -0.000001826 -0.000020359 0.000042101 0.000030085 0.000136278 -0.000106676 -0.000007814 -0.000027019 0.000072695 -0.000009410 0.000001710 -0.000052119 -0.000007075 -0.000022940 0.000016310 0.000005253 0.000001539 0.000017178 -0.000005210 181.53609999999992 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000084304 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 1 1 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3691.inp" -scrdir="/scratch/" chk=000084304-Freq.chk nprocshared=8 mem=31GB #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 000084304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000378 0.000119 0.005584 0.001179 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.522903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.2954286611 134 312 134 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.347202 0.000000 6.369327 2.291528 0.000000 5.250745 1.272054 1.296229 0.000000 5.964225 4.167422 2.445311 2.896827 0.000000 7.097707 5.024399 2.967369 3.766891 1.159259 0.000000 4.047173 2.380531 2.356316 1.493388 2.459890 3.582781 0.000000 4.576738 3.665729 2.747350 2.523743 1.387814 2.532923 1.427628 0.000000 2.757233 2.794312 3.627316 2.496882 3.727792 4.881404 1.393532 2.452786 0.000000 4.072185 4.854730 4.173881 3.836640 2.411535 3.347438 2.475507 1.426591 2.860618 0.000000 1.773402 4.214508 4.776078 3.793826 4.190851 5.326399 2.419839 2.803337 1.421559 2.443318 0.000000 2.765440 5.064875 5.000374 4.321476 3.691396 4.710045 2.828205 2.439302 2.478122 1.403866 1.419140 0.000000 2.925530 2.459857 3.971739 2.694519 4.611332 5.737155 2.154695 3.441245 1.094830 3.955406 2.206267 3.477814 0.000000 4.938246 5.821321 4.829780 4.717620 2.648790 3.264361 3.469723 2.195838 3.954845 1.094245 3.438882 2.172851 5.049610 0.000000 2.909136 6.134333 6.070796 5.414988 4.574906 5.496588 3.921665 3.434266 3.465540 2.166798 2.185038 1.093562 4.380540 2.501327 0.000000 C6H3ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:12,10,9,11,8,7,1,6,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:15ClO1O1NN2N1C3C3C3C3C3C3HHH/rB:;;s2s3;;s5;s4;s5s7;s7;s8;s1s9;s10s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;; 1.4077891 0.5451660 0.3929835 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= 3403 NPrTT= 17651 LenC2= 3114 LenP2D= 11050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.32D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1003.67925163887 -1003.46680009451 0.212451544359 -1001.98980721308 1.476992881435 -1003.60407893109 -1.614271718015 -1003.89916354322 -0.295084612133 -1003.78606615469 0.113097388533 -1003.96235182809 -0.176285673395 -1004.02147492809 -0.059123100001 -1004.02243092249 -0.000955994401 -1004.02473668655 -0.002305764058 -1004.02503799419 -0.000301307644 -1004.02510359370 -0.000065599512 -1004.02511888720 -0.000015293496 -1004.02513662128 -0.000017734080 -1004.02514227340 -0.000005652123 -1004.02512050693 0.000021766468 -1004.02512015844 0.000000348488 -1004.02512029278 -0.000000134333 -1004.02512030494 -0.000000012160 -1004.02512067869 -0.000000373748 -1004.02512072813 -0.000000049444 -1004.02512072928 -0.000000001149 -1004.02512072937 -0.000000000087 -1004.02512072939 -0.000000000029 -1004.02512072939 0.000000000001 -1004.02512073 25 1.000386911259e+03 -3.779599895920e+03 1.058892435270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215195. IVT= 74540 IEndB= 74540 NGot= 4160749568 MDV= 4119764494 LenX= 4119764494 LenY= 4119746097 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145416. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.43D-15 2.08D-09 XBig12= 1.23D+03 2.74D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.43D-15 2.08D-09 XBig12= 4.59D+02 4.62D+00. 45 vectors produced by pass 2 Test12= 8.43D-15 2.08D-09 XBig12= 2.87D+00 3.57D-01. 45 vectors produced by pass 3 Test12= 8.43D-15 2.08D-09 XBig12= 7.23D-03 2.22D-02. 45 vectors produced by pass 4 Test12= 8.43D-15 2.08D-09 XBig12= 2.33D-06 1.91D-04. 16 vectors produced by pass 5 Test12= 8.43D-15 2.08D-09 XBig12= 5.51D-10 3.50D-06. 2 vectors produced by pass 6 Test12= 8.43D-15 2.08D-09 XBig12= 1.07D-13 6.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.604 -21.450 120.012 -0.026 0.005 35.737 591.630 -152.626 326.018 -0.163 0.053 51.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.900S 2017-06-14T20:00:15.000+02:00 -100.89954 -18.99442 -18.99414 -14.40339 -14.38904 -14.36005 -10.21919 -10.19678 -10.18989 -10.15752 -10.14408 -10.13831 -9.37795 -7.20419 -7.19074 -7.18831 -1.30601 -1.28722 -1.15378 -1.06086 -1.01100 -0.96236 -0.93969 -0.86714 -0.82597 -0.78280 -0.73334 -0.68810 -0.68205 -0.67264 -0.65584 -0.64838 -0.63165 -0.62216 -0.61710 -0.60778 -0.56775 -0.56108 -0.55004 -0.50591 -0.46653 -0.45482 -0.45417 -0.44366 -0.43487 -0.43032 -0.35255 -0.33417 -0.31388 -0.25443 -0.23917 -0.19665 -0.15384 -0.12067 -0.10085 -0.07300 -0.05858 -0.04475 -0.02289 -0.00529 0.00941 0.02363 0.04775 0.05953 0.07618 0.09790 0.11993 0.12398 0.12922 0.13680 0.15684 0.15846 0.17179 0.17703 0.18926 0.19043 0.19643 0.20594 0.23921 0.25438 0.25810 0.28136 0.30517 0.30526 0.33513 0.35010 0.36248 0.39901 0.41885 0.42503 0.43691 0.43783 0.47218 0.50175 0.50384 0.52007 0.52290 0.54534 0.56769 0.59784 0.61197 0.65412 0.68942 0.74680 0.76349 0.77526 0.80727 0.82003 0.91417 0.92924 0.99147 1.05800 1.09626 1.15305 1.18880 1.22594 1.41097 1.58875 5.68373 5.71774 5.72013 8.63216 22.00375 22.28983 22.34291 22.40536 22.44927 22.53075 31.01191 31.14914 31.28130 41.26439 41.37090 217.53637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C H H H 0.163230 -0.096479 -0.149749 0.051374 0.051634 0.173103 0.307525 0.321940 -0.224937 -0.271196 -0.159074 -0.137850 0.347771 0.306761 0.315946 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C 0.163230 -0.096479 -0.149749 0.051374 0.051634 0.173103 0.307525 0.321940 0.122834 0.035566 -0.159074 0.178096 1.00000 -2.92226923e-01 -2.26496797e+00 1.07145902e-03 1.90603762e+02 -2.14496689e+01 1.20012117e+02 -2.62351158e-02 4.80330368e-03 3.57371664e+01 0.0006 0.0008 0.0013 1.6301 11.3340 11.3433 68.2348 82.7869 148.9269 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 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 68.2344 82.7849 148.9231 162.1942 198.1807 243.9565 285.6864 343.4120 361.3550 409.8881 422.9231 472.0937 547.6287 560.4339 620.8406 656.9833 668.3728 699.5109 741.6202 835.5341 842.4559 929.3391 976.7302 1041.1634 1096.7724 1156.8938 1175.9514 1183.7356 1256.6364 1350.9044 1398.6806 1446.2707 1447.9959 1531.9905 1585.5261 2087.0991 3172.8720 3173.4232 3189.6632 14.4385 9.7678 6.0495 15.8308 14.2733 7.4591 9.9067 15.0084 9.4897 3.3462 14.4024 10.5718 5.3480 7.0675 8.1192 4.8300 9.0302 6.9575 8.7441 1.3629 8.6084 1.4014 1.3543 2.8911 3.8689 1.7676 2.9967 7.7484 1.3657 3.6956 14.0319 2.3220 6.4038 7.6304 7.4865 13.9257 1.0932 1.0922 1.0990 0.0396 0.0394 0.0790 0.2454 0.3303 0.2616 0.4764 1.0428 0.7301 0.3312 1.5178 1.3882 0.9450 1.3079 1.8438 1.2283 2.3768 2.0058 2.8335 0.5606 3.5997 0.7131 0.7612 1.8465 2.7420 1.3939 2.4415 6.3970 1.2707 3.9736 16.1735 2.8616 7.9108 10.5514 11.0885 35.7400 6.4844 6.4804 6.5876 1.0754 0.0897 1.0589 12.6560 1.0123 0.0069 15.3040 10.3076 4.3995 2.7325 2.0322 2.7366 20.0553 3.9920 5.4028 0.7419 12.4809 2.5051 28.6671 45.0144 19.0082 17.2599 1.3527 11.4533 56.1485 31.4979 18.3906 240.8062 1.2324 2.8729 108.0272 6.5335 57.2136 31.4276 255.3314 246.0899 25.4939 7.3035 10.9252 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.55 0.00 0.00 -0.68 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.28 0.00 0.00 0.20 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 0.50 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.32 0.00 0.00 -0.10 0.00 0.00 -0.33 0.00 0.00 0.01 0.00 0.00 -0.41 0.00 0.00 -0.45 0.00 0.00 0.09 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.10 0.00 0.00 -0.44 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 -0.57 0.00 0.00 0.32 0.00 0.00 0.40 0.17 0.35 0.00 -0.51 -0.12 0.00 -0.06 0.30 0.00 -0.15 -0.02 0.00 0.04 -0.21 0.00 0.22 0.14 0.00 0.06 -0.21 0.00 0.04 -0.23 0.00 0.08 -0.21 0.00 -0.04 -0.18 0.00 0.03 -0.12 0.00 -0.04 -0.14 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