Gaussian 09 GINC-KIMIK2028 CBGUSER 000277545 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 173.5587 0 1 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32008.inp" -scrdir="/scratch/" chk=000277545.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 000277545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 3 11 17 18 12 6 7 11 8 13 9 14 10 15 10 16 12 1.7252 1.3451 1.314 1.0196 1.0182 1.1558 1.406 1.4053 1.4833 1.3958 1.0908 1.3968 1.092 1.3976 1.0903 1.3965 1.0902 1.4409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 17 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 5 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 17 18 18 7 11 11 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 5 12 12 122.8838 112.3871 122.1195 114.3712 120.1696 119.7588 120.0715 120.0674 120.3571 119.5754 120.0848 119.9701 119.9445 118.8176 120.5888 120.5936 118.7954 120.5632 120.6415 118.9345 119.0004 122.0651 118.0498 125.4912 116.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 4 4 12 12 11 11 13 13 -1 -2 180.0252 estimate D2E/DX2|estimate D2E/DX2 179.9738 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 11 11 3 3 2 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 2 2 2 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 11 11 17 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 17 18 5 12 18 8 13 8 13 9 14 9 14 2 12 2 12 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 -163.6718 -21.9032 -173.5227 6.6161 144.8729 0.1112 -179.788 -179.9716 0.1293 -0.0307 179.7013 -179.9477 -0.2157 -139.8061 40.0676 40.1112 -140.0151 -0.0954 179.9284 179.8045 -0.1716 -0.0627 179.9706 -179.7947 0.2385 179.9993 0.0004 -0.0246 179.9765 -179.92 0.0788 0.0467 -179.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3579 LenP2D= 12498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.04D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.01100 0.01700 0.02012 0.02050 0.02079 0.02105 0.02112 0.02126 0.02131 0.02133 0.02142 0.02644 0.03756 0.05397 0.07924 0.14048 0.15987 0.15998 0.16001 0.16030 0.16119 0.17643 0.22014 0.23374 0.24740 0.24961 0.24999 0.25884 0.28407 0.30179 0.34586 0.34733 0.34777 0.34787 0.34885 0.39651 0.41477 0.41753 0.44443 0.44817 0.45113 0.45908 0.46159 0.48691 0.56069 0.63165 1.31327 RFO step: Lambda=-3.52742149D-07. 1 2 3 0.00179742 0.00000368 0.00000000 0.00000172 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44590 2.55156 2.53224 1.91868 1.94328 2.26555 2.68542 2.68857 2.79444 2.66679 2.07115 2.65952 2.06703 2.65904 2.06648 2.66642 2.06674 2.72810 2.10059 2.02253 2.15719 2.10346 2.07486 2.10207 2.10626 2.10974 2.09553 2.07792 2.10739 2.07757 2.09822 2.07355 2.10583 2.10381 2.07677 2.10641 2.10001 2.08119 2.07792 2.12407 2.09075 2.09565 2.09677 3.23945 3.14036 3.14010 0.00176 3.13928 0.00074 -3.13844 0.00021 -3.14116 3.14133 -0.00003 -0.00026 3.14131 -3.14138 0.00019 -3.13938 -0.00085 0.00173 3.14027 -0.00008 -3.14142 3.14128 -0.00006 0.00018 -3.14150 -3.14138 0.00012 -3.14123 0.00000 0.00011 3.14135 3.14118 -0.00005 -0.00032 -3.14156 -0.00014 -0.00009 -0.00004 -0.00001 -0.00005 0.00010 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00016 -0.00002 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00009 0.00000 -0.00002 0.00009 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00005 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00006 0.00005 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00012 -0.00006 -0.00001 0.00007 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00005 -0.00008 0.00002 0.00005 -0.00007 -0.00006 0.00013 -0.00003 -0.00008 0.00011 0.00026 -0.00021 0.00006 0.00004 0.00042 -0.00023 -0.00002 -0.00005 -0.00012 0.00000 -0.00007 0.00009 0.00002 0.00003 -0.00004 0.00068 0.00133 0.00074 0.00139 -0.00001 0.00000 0.00005 0.00007 -0.00005 -0.00001 0.00002 0.00006 0.00005 0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00006 -0.00006 -0.00139 -0.00033 -0.00030 -0.00007 -0.00014 -0.00001 -0.00001 0.00000 0.00013 -0.00005 -0.00007 -0.00003 -0.00005 0.00010 0.00003 0.00010 0.00002 0.00004 -0.00042 0.00004 -0.00002 -0.00001 -0.00018 0.00030 -0.00012 0.00000 0.00008 -0.00008 0.00007 -0.00003 -0.00005 0.00039 -0.00015 -0.00023 0.00030 -0.00009 -0.00021 0.00029 0.00028 -0.00057 0.00003 0.00032 -0.00034 -0.00030 0.00213 0.00104 -0.00120 0.00334 -0.00074 -0.00217 -0.00021 -0.00005 0.00009 0.00025 0.00010 0.00013 -0.00020 -0.00017 -0.00432 -0.00024 -0.00402 0.00007 0.00020 0.00014 0.00004 -0.00002 0.00003 -0.00024 -0.00001 -0.00027 0.00001 -0.00008 0.00008 -0.00001 -0.00013 -0.00004 0.00014 0.00023 -0.00109 -0.00028 -0.00025 -0.00004 -0.00012 0.00001 -0.00002 0.00001 0.00011 -0.00005 -0.00006 -0.00002 -0.00004 0.00007 0.00002 0.00006 0.00001 0.00005 -0.00054 -0.00002 -0.00003 0.00005 -0.00016 0.00026 -0.00010 0.00000 0.00006 -0.00006 0.00007 -0.00003 -0.00004 0.00031 -0.00012 -0.00019 0.00022 -0.00006 -0.00016 0.00022 0.00022 -0.00044 0.00000 0.00024 -0.00023 -0.00004 0.00192 0.00110 -0.00116 0.00376 -0.00098 -0.00219 -0.00027 -0.00017 0.00009 0.00018 0.00018 0.00015 -0.00018 -0.00021 -0.00365 0.00109 -0.00328 0.00145 0.00019 0.00014 0.00010 0.00004 -0.00002 -0.00025 0.00001 -0.00021 0.00007 -0.00002 0.00012 0.00003 -0.00015 -0.00006 0.00007 0.00017 3.44481 2.55129 2.53199 1.91864 1.94316 2.26556 2.68539 2.68858 2.79455 2.66674 2.07109 2.65950 2.06699 2.65911 2.06650 2.66648 2.06675 2.72815 2.10005 2.02251 2.15716 2.10352 2.07470 2.10233 2.10616 2.10973 2.09560 2.07785 2.10746 2.07755 2.09817 2.07385 2.10571 2.10362 2.07699 2.10635 2.09985 2.08141 2.07815 2.12363 2.09075 2.09589 2.09654 3.23942 3.14229 3.14120 0.00059 -3.14015 -0.00023 -3.14064 -0.00006 -3.14133 3.14142 0.00015 -0.00008 3.14145 -3.14156 -0.00003 3.14016 0.00024 -0.00155 -3.14147 0.00011 -3.14129 3.14138 -0.00002 0.00016 3.14144 -3.14137 -0.00009 -3.14116 -0.00002 0.00023 3.14138 3.14103 -0.00011 -0.00025 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000038 0.006846 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.892238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 3 11 17 18 12 6 7 11 8 13 9 14 10 15 10 16 12 1.8235 1.3502 1.34 1.0153 1.0283 1.1989 1.4211 1.4227 1.4788 1.4112 1.096 1.4074 1.0938 1.4071 1.0935 1.411 1.0937 1.4436 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 17 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 5 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 17 18 18 7 11 11 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 5 12 12 120.3552 115.8823 123.598 120.5194 118.8805 120.4399 120.6796 120.8789 120.0653 119.0558 120.7448 119.0363 120.2189 118.8055 120.6552 120.5393 118.9899 120.6885 120.3216 119.2435 119.0562 121.7003 119.7914 120.0721 120.1363 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 4 12 11 13 -1 185.6071 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 11 11 3 3 2 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 2 2 2 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 11 11 17 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 17 18 5 12 18 8 13 8 13 9 14 9 14 2 12 2 12 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 179.9142 0.1007 -180.1324 0.0426 -179.8196 0.0118 -179.9749 179.9849 -0.0018 -0.0147 179.9837 -179.9878 0.0106 180.1266 -0.0486 0.0992 -180.0759 -0.0046 -179.9903 179.9822 -0.0035 0.0105 180.0052 -179.9879 0.0068 -179.9793 0.0002 0.0064 179.9859 179.9764 -0.0031 -0.0184 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.5587 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.703074 0.000000 8.038959 1.345118 0.000000 7.505731 3.525553 3.689686 0.000000 4.499096 2.399944 3.666833 3.518086 0.000000 3.988430 3.582099 4.774686 3.700955 1.405964 0.000000 3.988995 2.921740 4.205272 4.733183 1.405289 2.436695 0.000000 2.694923 4.756676 6.026490 4.995544 2.427232 1.395805 2.811541 0.000000 2.694918 4.280535 5.585443 5.805496 2.427698 2.812059 1.396774 2.444539 0.000000 1.725195 5.012251 6.341267 5.890622 2.773902 2.404614 2.404232 1.397593 1.396501 0.000000 5.982390 1.313979 2.335620 2.596664 1.483299 2.499430 2.502794 3.781878 3.785040 4.257197 0.000000 6.746928 2.449722 2.884236 1.155771 2.486140 2.951961 3.681423 4.306491 4.838527 5.064908 1.440894 0.000000 4.849066 3.867799 4.878565 3.194998 2.171808 1.090804 3.426843 2.154320 3.902859 3.394659 2.715669 2.698178 0.000000 4.854814 2.699475 3.828302 5.062541 2.168081 3.425472 1.092024 3.903546 2.160149 3.397792 2.715138 3.979554 4.328563 0.000000 2.845116 5.692933 6.920374 5.505376 3.419770 2.164695 3.901796 1.090307 3.429261 2.166357 4.662286 4.982481 2.489043 4.993811 0.000000 2.846391 4.978650 6.230393 6.765941 3.419805 3.902246 2.165236 3.429691 1.090233 2.165817 4.666028 5.781433 4.993040 2.496255 4.324995 0.000000 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97429 1.01005 1.08704 0.92500 1.78318 1.80354 1.80231 0.22825 0.22691 0.22758 0.68175 0.93744 0.91549 0.52169 0.95209 0.96206 1.15984 0.83019 0.90111 0.73676 0.91695 1.07154 0.89772 -0.01079 0.22576 0.26064 1.15920 0.83127 0.84008 0.74317 0.89377 1.05164 1.15643 0.13172 0.27230 0.44636 1.16036 0.82963 0.94862 0.73773 0.87531 0.99417 0.87017 0.19362 0.16257 0.20122 1.17433 0.81393 0.75725 0.40865 0.88883 0.92737 0.80250 -0.11614 -0.24672 0.18140 1.17436 0.81401 0.75388 0.54713 0.92928 0.92762 0.77064 0.08146 0.13703 0.22656 1.17437 0.81399 0.75517 0.54606 0.92549 0.92941 0.76648 0.07390 0.16398 0.22058 1.17435 0.81407 0.75310 0.50325 0.92645 0.92018 0.78555 0.01383 0.09926 0.21650 1.17435 0.81406 0.75311 0.50623 0.93100 0.91616 0.78503 0.03277 0.07367 0.21651 1.17439 0.81398 0.75695 0.59983 0.79386 0.95961 0.84200 -0.06089 0.03635 0.23205 1.17421 0.81412 0.75494 0.35987 0.91985 0.84371 0.87534 -0.02752 0.10397 0.20903 1.17455 0.81358 0.78348 0.31930 0.83609 0.90566 0.82780 0.22012 0.18219 0.19944 0.51566 0.23253 0.51342 0.22526 0.51337 0.22838 0.51351 0.22847 0.49677 0.17315 0.49688 0.19694 -2.1498 -2.2854 1.9204 3.6787 -70.3204 -74.4756 -78.4624 10.3412 -8.6251 3.5899 4.0991 -0.0561 -4.0429 10.3412 -8.6251 3.5899 -172.6202 -16.0067 9.9236 -9.2008 -44.4142 35.9335 -31.8351 -4.8991 14.7930 4.6531 -3073.3495 -592.8329 -162.6594 134.7295 -148.9312 37.0816 50.3262 -28.9596 30.9828 -637.9514 -575.1437 -131.4304 2.9188 -53.4441 11.6934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.5587 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.886880 0.000000 8.222484 1.350228 0.000000 7.863813 3.468621 3.448745 0.000000 4.642043 2.439541 3.687314 3.656219 0.000000 4.106526 3.729378 4.850757 3.758326 1.421061 0.000000 4.105290 2.871098 4.220885 5.004469 1.422728 2.448785 0.000000 2.794996 4.902642 6.121140 5.130555 2.463606 1.411202 2.832693 0.000000 2.795584 4.278266 5.628187 6.103546 2.460082 2.828754 1.407357 2.461194 0.000000 1.823494 5.099378 6.423376 6.135550 2.818554 2.425902 2.428261 1.407102 1.411009 0.000000 6.120796 1.340005 2.333973 2.639393 1.478755 2.517024 2.521469 3.815609 3.814175 4.297304 0.000000 6.957028 2.412146 2.747042 1.198880 2.532672 2.923601 3.833167 4.334687 4.992733 5.172977 1.443649 0.000000 4.961789 4.071161 4.976359 3.084521 2.186595 1.096003 3.446200 2.166805 3.924730 3.416563 2.738848 2.559108 0.000000 4.969634 2.527369 3.800746 5.361440 2.175146 3.436921 1.093824 3.926481 2.174093 3.424698 2.726453 4.162679 4.347298 0.000000 2.926502 5.871247 7.029593 5.585485 3.456411 2.181966 3.926201 1.093535 3.449981 2.177036 4.697225 4.973201 2.501110 5.020002 0.000000 2.921962 4.937945 6.263833 7.109827 3.454159 3.922373 2.178962 3.447994 1.093670 2.178351 4.698381 5.967568 5.018320 2.516065 4.347303 0.000000 8.824985 2.012679 1.015324 4.435615 4.452079 5.712155 4.735502 6.914662 6.124118 7.067338 3.223038 3.761532 5.928364 4.103894 7.872220 6.619682 0.000000 8.720550 2.101732 1.028340 2.802016 4.085106 5.036675 4.881430 6.396713 6.270331 6.898742 2.613701 2.443041 4.935154 4.629101 7.203624 7.008652 1.774490 0.000000 2.2895611 0.3605502 0.3114971 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3563 LenP2D= 12423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.06D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 134 134 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -931.823571789082 -931.826211413169 -0.002639624087 -931.907244430702 -0.081033017533 -931.686552626093 0.220691804609 -931.974990246902 -0.288437620809 -931.990049008088 -0.015058761186 -931.991242339965 -0.001193331877 -931.991312101835 -0.000069761871 -931.991325786193 -0.000013684357 -931.991329061095 -0.000003274902 -931.991352913950 -0.000023852856 -931.991352841181 0.000000072769 -931.991352861072 -0.000000019891 -931.991353006348 -0.000000145276 -931.991353040067 -0.000000033719 -931.991353040917 -0.000000000850 -931.991353041019 -0.000000000102 -931.991353041040 -0.000000000020 -931.991353041038 0.000000000002 -931.991353041 19 9.290385453158e+02 -3.544976898644e+03 1.007385499381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45804650e-01 -8.99143632e-01 7.55555564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045684653 0.001814159 -0.000028344 0.007205248 -0.014467929 -0.001806554 -0.010491028 -0.004542165 0.015289547 -0.046103839 0.075768794 -0.035884773 -0.012619447 0.000469625 0.000773262 -0.002308499 0.005495737 -0.000769942 -0.002488898 -0.008422402 -0.000410280 0.000733486 0.007626793 0.001811434 -0.000295353 -0.007744986 -0.001249830 -0.021481108 0.000099435 0.000416390 0.010357400 0.010902275 -0.002624134 0.038107080 -0.074807142 0.036093475 -0.001855058 0.002462375 0.000349967 -0.001837550 -0.000413073 -0.000215458 0.001857660 0.001653677 0.000645573 0.002014161 -0.001527616 -0.000712096 -0.000404735 -0.004454049 -0.003683109 -0.006074172 0.010086492 -0.007995131 0.075768794 0.019990336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.008803985877 -932.008819558118 -0.000015572240 -932.008818478725 0.000001079392 -932.008819712958 -0.000001234233 -932.008819749807 -0.000000036850 -932.008819758190 -0.000000008383 -932.008819760278 -0.000000002088 -932.008819760398 -0.000000000120 -932.008819760412 -0.000000000014 -932.008819760416 -0.000000000004 -932.008819760 10 9.283838527769e+02 -3.524624026518e+03 9.975971474480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 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 -100.706442 -14.078311 -14.074087 -14.039710 -9.984266 -9.973596 -9.968781 -9.941964 -9.927972 -9.927884 -9.926758 -9.923304 -9.185451 -7.011171 -6.997554 -6.997121 -0.966413 -0.858375 -0.818715 -0.793941 -0.760143 -0.699089 -0.687619 -0.631595 -0.578155 -0.556653 -0.538372 -0.522098 -0.478777 -0.429810 -0.425043 -0.404413 -0.403571 -0.394863 -0.357104 -0.342296 -0.332590 -0.332486 -0.326284 -0.319278 -0.301279 -0.272500 -0.267141 -0.252105 -0.246362 -0.204174 -0.107858 -0.056843 -0.045665 -0.043479 -0.016834 0.032340 0.043269 0.079393 0.097212 0.100599 0.108593 0.136229 0.141645 0.148939 0.162581 0.186837 0.203935 0.209627 0.245877 0.250223 0.262245 0.278705 0.286009 0.306397 0.311776 0.314654 0.337756 0.341041 0.344860 0.352854 0.368835 0.371883 0.387097 0.390596 0.400059 0.406641 0.407652 0.421629 0.437794 0.454388 0.461794 0.466944 0.481215 0.501801 0.518572 0.526202 0.571904 0.588488 0.603287 0.610579 0.630089 0.642284 0.644360 0.685463 0.687921 0.699411 0.757755 0.771497 0.794481 0.813731 0.850316 0.880581 0.936209 0.938623 0.958453 0.986542 1.022872 1.035930 1.076566 1.092242 1.104940 1.169983 1.218433 1.239139 1.313615 1.377427 1.420662 1.448732 5.871443 5.903227 5.906093 8.801800 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-0.66606 -0.18370 0.00024 0.59410 0.00255 0.19971 -0.52734 0.00201 -0.00040 0.84240 -0.61371 -1.11668 0.02045 -0.10405 0.02124 -0.00202 0.19970 1.12259 -1.23770 0.83921 -0.15799 0.37607 0.19567 -2.15626 0.93329 -0.76741 -0.12416 0.68966 -0.15926 0.06952 -0.27848 0.54530 0.33667 -0.00740 0.28390 0.31472 -0.55071 0.02559 0.39676 -0.00005 -0.01719 0.00466 -0.01876 -0.00347 0.00219 0.00982 0.01866 -0.01996 -0.02270 0.02108 0.02379 -0.07460 -0.01872 0.05467 -0.00362 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08805 0.92857 1.78183 1.80335 1.80235 0.22890 0.22722 0.22791 0.65739 0.93141 0.91209 0.56455 0.96856 0.97951 1.15989 0.83015 0.90280 0.75803 0.89274 1.12753 0.84077 -0.00304 0.22438 0.26026 1.15911 0.83144 0.82954 0.72626 0.89555 1.01577 1.20552 0.14510 0.26083 0.50674 1.16046 0.82958 0.95349 0.77466 0.89400 0.96927 0.83314 0.20399 0.16891 0.23482 1.17435 0.81389 0.75637 0.44391 0.88530 0.93103 0.78861 -0.09875 -0.28770 0.22058 1.17437 0.81401 0.75171 0.57045 0.92058 0.93267 0.76127 0.05396 0.12445 0.24019 1.17437 0.81405 0.75289 0.55349 0.91797 0.94235 0.75405 0.06689 0.15742 0.22745 1.17438 0.81408 0.75319 0.52140 0.91779 0.93057 0.77004 0.01391 0.08723 0.23029 1.17438 0.81408 0.75287 0.52876 0.92459 0.92440 0.76786 0.02529 0.06451 0.23255 1.17451 0.81399 0.75240 0.63796 0.74830 0.95571 0.82515 -0.04179 -0.01022 0.25116 1.17424 0.81410 0.75651 0.36042 0.91753 0.81603 0.89268 -0.08125 0.07298 0.23001 1.17460 0.81360 0.78900 0.33748 0.84240 0.89409 0.79167 0.21178 0.18869 0.21119 0.51303 0.23695 0.51173 0.21641 0.51116 0.23100 0.51151 0.23209 0.49245 0.16322 0.48549 0.17944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N C C C C C C C C H H H H H H -0.054536 0.006506 -0.575862 -0.022314 0.372402 -0.343667 -0.360935 -0.212892 -0.209292 -0.107165 0.046741 -0.254509 0.250019 0.271865 0.257841 0.256405 0.344328 0.335066 0.00000 -1.04569685e+00 -1.11362304e+00 1.80419070e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6579 -2.8305 0.0459 3.8831 -72.7790 -72.6159 -79.6983 13.5978 -0.1577 -0.4592 2.2521 2.4152 -4.6673 13.5978 -0.1577 -0.4592 -186.5712 -24.9254 -6.8264 -13.8357 -61.2102 0.0191 -32.3341 1.1187 -2.8790 2.7101 -3328.1121 -619.3365 -88.0008 221.1521 39.9493 88.6932 -6.3099 49.8922 -2.5984 -657.1413 -618.5071 -132.8940 -10.3519 16.6868 -8.0732 0 -932.0088198 4.718E-9 5.298E-5 1.6743444,1.7956422,-3.4699866,10.1096523,-0.1172269,-0.3414376 C01 [X(C8H6Cl1N3)] -1.0456968 -1.113623 0.0180419 @ -0.000135247 -0.000002919 0.000005987 -0.000008656 -0.000067592 -0.000018534 0.000006913 0.000102009 -0.000080472 -0.000070982 0.000072091 -0.000037209 -0.000038170 0.000055218 -0.000044470 0.000019563 -0.000005534 -0.000011140 0.000037229 -0.000020097 -0.000021851 -0.000055465 -0.000030354 0.000004183 -0.000042988 0.000012412 -0.000003630 0.000189405 0.000003773 -0.000011475 -0.000065403 -0.000045927 0.000176140 0.000060358 -0.000044658 0.000014254 0.000011807 -0.000007139 -0.000009590 0.000005825 0.000007653 -0.000000198 0.000001385 -0.000000144 -0.000000318 0.000001768 0.000001116 0.000003000 0.000033078 -0.000008625 0.000013438 0.000049580 -0.000021281 0.000021886 173.5587 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000277545 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.5587 0 1 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32550.inp" -scrdir="/scratch/" chk=000277545-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 000277545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000052 0.004216 0.001383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.037065e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.6342007403 140 324 140 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.5587 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.886880 0.000000 8.222483 1.350228 0.000000 7.863813 3.468622 3.448746 0.000000 4.642043 2.439540 3.687314 3.656219 0.000000 4.106527 3.729377 4.850757 3.758327 1.421061 0.000000 4.105290 2.871098 4.220885 5.004471 1.422728 2.448785 0.000000 2.794996 4.902642 6.121140 5.130556 2.463607 1.411203 2.832694 0.000000 2.795584 4.278265 5.628186 6.103546 2.460082 2.828754 1.407356 2.461194 0.000000 1.823494 5.099377 6.423376 6.135551 2.818553 2.425902 2.428261 1.407101 1.411009 0.000000 6.120796 1.340004 2.333973 2.639393 1.478755 2.517024 2.521470 3.815610 3.814175 4.297304 0.000000 6.957028 2.412145 2.747042 1.198880 2.532672 2.923601 3.833168 4.334687 4.992732 5.172976 1.443649 0.000000 4.961789 4.071160 4.976359 3.084521 2.186595 1.096004 3.446200 2.166805 3.924730 3.416562 2.738847 2.559107 0.000000 4.969634 2.527370 3.800746 5.361441 2.175146 3.436920 1.093823 3.926481 2.174092 3.424698 2.726453 4.162679 4.347298 0.000000 2.926502 5.871246 7.029593 5.585485 3.456410 2.181966 3.926201 1.093535 3.449981 2.177035 4.697224 4.973200 2.501110 5.020002 0.000000 2.921962 4.937945 6.263833 7.109828 3.454158 3.922373 2.178961 3.447994 1.093670 2.178351 4.698381 5.967568 5.018319 2.516065 4.347302 0.000000 8.824985 2.012679 1.015323 4.435615 4.452079 5.712155 4.735502 6.914663 6.124118 7.067338 3.223039 3.761532 5.928363 4.103894 7.872220 6.619682 0.000000 8.720550 2.101732 1.028340 2.802016 4.085106 5.036674 4.881431 6.396713 6.270331 6.898742 2.613701 2.443041 4.935153 4.629101 7.203623 7.008652 1.774490 0.000000 C8H6ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.5587 AuxInfo=1/0/N:6,7,8,9,12,5,10,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.1,12.2/rA:18ClN2NN1C3C3C3C3C3C3C3C2HHHHHH/rB:;s2;;;s5;s5;s6;s7;s1s8s9;s2s5;s4s11;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 2.2895608 0.3605502 0.3114971 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= 3916 NPrTT= 19970 LenC2= 3563 LenP2D= 12423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.06D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -931.855055137479 -931.826491311679 0.028563825800 -931.909983275132 -0.083491963453 -931.732315648461 0.177667626671 -931.995510438395 -0.263194789934 -932.007317472245 -0.011807033850 -932.008605707872 -0.001288235627 -932.008802634771 -0.000196926899 -932.008828428428 -0.000025793657 -932.008831780541 -0.000003352112 -932.008817662333 0.000014118208 -932.008817576408 0.000000085925 -932.008817768757 -0.000000192349 -932.008817824084 -0.000000055326 -932.008817907204 -0.000000083121 -932.008817909186 -0.000000001982 -932.008817909311 -0.000000000125 -932.008817909332 -0.000000000021 -932.008817909330 0.000000000002 -932.008817909 19 9.283839016315e+02 -3.524624145017e+03 9.975972247362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120494. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 6.58D+02 1.97D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 2.54D+02 4.22D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 3.27D+00 2.00D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 3.36D-03 1.14D-02. 48 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 8.59D-07 1.39D-04. 13 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 5.14D-11 8.75D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 5.37D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.428 -7.701 121.764 -0.033 0.005 43.090 415.858 -44.857 303.837 -0.148 0.035 61.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551S 2018-03-20T12:41:33.000+01:00 -100.70644 -14.07831 -14.07409 -14.03971 -9.98427 -9.97360 -9.96878 -9.94196 -9.92797 -9.92788 -9.92676 -9.92330 -9.18545 -7.01117 -6.99755 -6.99712 -0.96641 -0.85837 -0.81871 -0.79394 -0.76014 -0.69909 -0.68762 -0.63160 -0.57815 -0.55665 -0.53837 -0.52210 -0.47877 -0.42981 -0.42504 -0.40441 -0.40357 -0.39486 -0.35710 -0.34229 -0.33259 -0.33249 -0.32628 -0.31928 -0.30128 -0.27250 -0.26714 -0.25210 -0.24636 -0.20417 -0.10786 -0.05684 -0.04566 -0.04348 -0.01683 0.03234 0.04327 0.07939 0.09721 0.10060 0.10859 0.13623 0.14164 0.14894 0.16258 0.18684 0.20394 0.20963 0.24588 0.25022 0.26224 0.27870 0.28601 0.30640 0.31178 0.31465 0.33775 0.34104 0.34486 0.35285 0.36883 0.37188 0.38710 0.39060 0.40005 0.40665 0.40765 0.42163 0.43780 0.45439 0.46179 0.46694 0.48121 0.50179 0.51857 0.52620 0.57190 0.58849 0.60328 0.61058 0.63009 0.64229 0.64436 0.68546 0.68792 0.69942 0.75775 0.77150 0.79449 0.81373 0.85032 0.88058 0.93621 0.93863 0.95846 0.98654 1.02288 1.03593 1.07657 1.09225 1.10495 1.16999 1.21844 1.23915 1.31362 1.37742 1.42066 1.44873 5.87144 5.90322 5.90610 8.80181 22.24704 22.46596 22.55421 22.56460 22.61094 22.68418 22.68840 22.76392 31.34227 31.47297 31.47900 217.70326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N C C C C C C C C H H H H H H -0.054525 0.006498 -0.575867 -0.022310 0.372324 -0.343602 -0.360933 -0.212935 -0.209266 -0.107154 0.046748 -0.254503 0.250019 0.271870 0.257847 0.256398 0.344327 0.335064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C C C C C -0.054525 0.006498 0.103524 -0.022310 0.372324 -0.093584 -0.089063 0.044912 0.047133 -0.107154 0.046748 -0.254503 0.00000 1.07298922e+00 -1.08749330e+00 1.41002290e-03 2.11427555e+02 -7.70118746e+00 1.21764084e+02 -3.25628468e-02 4.95507868e-03 4.30900838e+01 -5.1972 -2.8461 -2.1298 -0.0017 0.0007 0.0013 48.2667 69.5245 99.8914 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 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 48.2663 69.5229 99.8907 141.8000 193.7492 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