Gaussian 09 GINC-KIMIK2079 CBGUSER 000256436 EM64L-G09RevD.01 24-Feb-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 241.0517999999999 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24597.inp" -scrdir="/scratch/" chk=000256436.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 000256436 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 14 15 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.7234 1.7289 1.4011 1.0081 1.0101 1.5119 1.5108 1.1078 1.1072 1.4322 1.3793 1.465 1.3865 1.4333 1.3829 1.3874 1.4237 1.0857 1.4002 1.0903 1.4065 1.0877 1.407 1.088 1.4138 1.3918 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 117.5374 118.5742 113.5882 103.0288 111.782 111.9333 111.8233 111.9027 106.5006 110.0936 128.3646 121.5417 108.4454 120.2982 131.2564 110.2239 128.8105 120.9656 108.2082 131.1302 120.6616 118.6079 121.1708 120.2139 118.235 121.4023 120.3626 117.0199 122.1226 120.8575 118.7829 121.0946 120.1225 119.3227 121.4917 119.0783 118.1213 119.6459 122.2327 118.0804 118.8099 123.1097 119.4603 119.9981 120.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 23 21.5818 -162.2184 164.5069 -19.2932 0.0738 -179.8221 -120.1497 59.9544 120.4676 -59.4283 -0.0795 179.9438 120.1156 -59.8611 -120.4944 59.5289 -0.0429 179.9872 179.8614 -0.1086 -179.6376 -0.6316 0.4771 179.4831 -0.009 179.9941 179.9565 -0.0404 0.1284 -179.9972 -179.8337 0.0407 0.0576 -179.9452 -179.9636 0.0336 179.9675 -0.006 -0.007 -179.9805 179.9627 -0.0627 -0.0338 179.9409 175.4304 -0.8619 -3.5854 -179.8778 179.5522 -0.5442 -0.3235 179.58 179.983 -0.0189 -0.0431 179.9549 0.0086 179.9917 -179.9663 0.0169 4.6121 -175.29 -179.179 0.9189 -179.9835 0.0335 0.0185 -179.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6549 LenP2D= 21723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.53D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00698 0.00894 0.01336 0.01509 0.01577 0.01621 0.01713 0.01804 0.01820 0.01945 0.02001 0.02060 0.02099 0.02100 0.02105 0.02141 0.02170 0.02179 0.02185 0.02201 0.04892 0.07111 0.08512 0.09295 0.14775 0.15997 0.16000 0.16001 0.16004 0.16036 0.16231 0.18460 0.22474 0.23197 0.23745 0.24228 0.24529 0.24787 0.24998 0.25011 0.25062 0.25686 0.28972 0.30469 0.30519 0.32842 0.32898 0.32978 0.34804 0.34893 0.35060 0.35209 0.35456 0.35726 0.36156 0.38684 0.40572 0.41765 0.42841 0.43886 0.44941 0.45351 0.46037 0.46129 0.46518 0.46995 0.47936 0.48254 0.54434 RFO step: Lambda=-7.23799255D-07. 1 2 3 0.00071360 0.00000115 0.00000000 0.00005244 0.00005243 0.00005243 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.47335 3.45701 2.62339 1.91819 1.92240 2.88281 2.88273 2.09297 2.09292 2.70031 2.64416 2.77970 2.66935 2.70313 2.65439 2.66970 2.70332 2.07227 2.64960 2.06723 2.66920 2.06757 2.67337 2.06973 2.69835 2.66499 2.06674 2.10721 2.09406 2.08191 1.79544 1.95361 1.95331 1.95117 1.95093 1.86164 1.91623 2.25126 2.11569 1.90066 2.09252 2.29001 1.92032 2.25088 2.11198 1.89213 2.29291 2.09815 2.09513 2.11344 2.07461 2.06139 2.12775 2.09404 2.05099 2.12738 2.10481 2.08232 2.11570 2.08517 2.12040 2.11649 2.04629 2.07390 2.05394 2.15534 2.07061 2.07001 2.14256 2.08038 2.10837 2.09444 0.00582 -3.13686 -3.13823 0.00227 0.00026 3.14144 -2.09710 1.04408 2.09719 -1.04482 -0.00034 3.14141 2.09870 -1.04274 -2.09891 1.04284 -0.00010 3.14125 -3.14131 0.00003 3.14150 -0.00062 -0.00056 3.14051 -0.00013 3.14151 -3.14143 0.00021 0.00041 -3.14118 -3.14150 0.00010 0.00030 -3.14133 -3.14143 0.00012 3.14132 -0.00004 -0.00010 -3.14146 3.14147 -0.00003 -0.00007 -3.14157 3.14116 0.00061 0.00008 -3.14047 -3.14126 -0.00034 0.00032 3.14125 -3.14138 0.00005 -0.00002 3.14141 0.00002 3.14157 3.14152 -0.00011 0.00022 -3.14071 3.14077 -0.00016 3.14142 -0.00013 -0.00001 -3.14156 -0.00020 -0.00007 0.00010 0.00003 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00005 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 -0.00005 0.00003 0.00009 0.00004 0.00010 0.00005 -0.00004 0.00002 0.00024 0.00014 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00009 -0.00001 -0.00008 0.00011 -0.00003 -0.00008 0.00002 0.00003 -0.00005 -0.00012 0.00006 0.00006 0.00003 0.00013 -0.00016 0.00004 0.00010 -0.00015 0.00005 -0.00004 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00139 -0.00123 0.00044 0.00020 0.00015 -0.00007 -0.00007 0.00004 0.00004 0.00013 -0.00011 0.00005 -0.00017 0.00017 -0.00015 -0.00016 0.00006 -0.00003 0.00033 0.00004 0.00033 0.00001 0.00010 0.00001 -0.00008 -0.00004 0.00003 -0.00033 0.00006 -0.00081 -0.00001 0.00001 0.00001 0.00007 0.00007 -0.00014 0.00006 -0.00007 0.00001 -0.00005 -0.00006 0.00011 0.00004 0.00009 -0.00013 -0.00005 -0.00002 0.00007 -0.00010 -0.00006 0.00016 0.00028 -0.00013 -0.00015 0.00024 -0.00009 -0.00015 -0.00004 -0.00001 0.00005 -0.00036 0.00001 0.00035 0.00006 0.00041 -0.00047 0.00010 0.00023 -0.00032 0.00019 -0.00020 0.00001 -0.00170 -0.00156 -0.00154 -0.00141 -0.00002 0.00004 -0.00010 -0.00004 0.00006 0.00013 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00024 0.00013 0.00031 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00002 -0.00005 0.00004 -0.00001 -0.00005 -0.00001 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00013 -0.00018 -0.00031 0.00005 0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00009 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00026 -0.00011 -0.00014 -0.00017 0.00004 0.00018 -0.00006 0.00002 0.00000 0.00019 -0.00008 0.00002 -0.00017 0.00000 0.00028 -0.00018 0.00007 -0.00004 0.00008 -0.00001 0.00013 -0.00014 0.00003 0.00054 0.00026 0.00008 -0.00006 -0.00031 0.00038 -0.00004 -0.00018 0.00009 -0.00010 0.00014 0.00009 -0.00005 0.00024 -0.00019 0.00006 0.00008 -0.00014 0.00000 -0.00001 0.00001 0.00003 0.00014 -0.00017 0.00013 0.00025 -0.00038 0.00022 0.00007 -0.00030 0.00032 -0.00001 -0.00030 0.00010 0.00020 -0.00030 -0.00028 0.00018 0.00010 0.00008 0.00027 -0.00035 0.00010 0.00029 -0.00039 0.00014 -0.00009 -0.00005 -0.00306 -0.00186 -0.00119 0.00001 -0.00043 -0.00008 -0.00019 0.00016 -0.00024 0.00010 0.00058 0.00028 0.00029 -0.00001 0.00044 0.00013 0.00013 0.00031 -0.00018 0.00000 -0.00009 0.00022 0.00029 0.00060 0.00025 0.00008 0.00005 -0.00013 -0.00016 -0.00035 0.00006 -0.00012 -0.00054 -0.00038 -0.00026 -0.00011 0.00044 0.00012 0.00011 -0.00021 0.00025 0.00012 0.00005 -0.00007 0.00075 -0.00040 0.00046 -0.00069 -0.00040 0.00005 -0.00022 0.00023 -0.00027 -0.00006 0.00004 0.00025 -0.00001 0.00004 0.00012 0.00016 -0.00047 -0.00091 0.00068 0.00023 0.00022 0.00018 0.00001 -0.00003 -0.00146 -0.00098 0.00032 0.00007 -0.00002 -0.00003 0.00011 -0.00003 0.00005 0.00013 0.00008 -0.00003 -0.00015 0.00000 -0.00015 0.00013 -0.00011 0.00004 0.00029 0.00012 0.00031 0.00014 -0.00005 0.00004 0.00046 0.00022 0.00011 -0.00004 0.00011 -0.00007 -0.00004 -0.00017 0.00010 -0.00004 0.00021 -0.00005 0.00001 0.00016 -0.00017 0.00001 0.00002 -0.00003 0.00004 0.00008 -0.00012 -0.00002 0.00012 -0.00010 0.00003 0.00020 -0.00022 0.00050 -0.00005 -0.00045 0.00055 -0.00010 -0.00045 0.00006 0.00019 -0.00025 -0.00063 0.00019 0.00045 0.00015 0.00068 -0.00083 0.00020 0.00052 -0.00072 0.00033 -0.00028 -0.00004 -0.00476 -0.00343 -0.00273 -0.00140 -0.00045 -0.00004 -0.00029 0.00012 -0.00018 0.00023 0.00060 0.00030 0.00035 0.00005 0.00041 0.00010 0.00015 0.00035 -0.00023 -0.00002 -0.00003 0.00046 0.00042 0.00091 0.00025 0.00012 0.00001 -0.00011 -0.00024 -0.00033 0.00001 -0.00008 -0.00055 -0.00044 -0.00027 -0.00016 0.00047 0.00014 0.00013 -0.00020 0.00024 0.00011 0.00010 -0.00003 0.00075 -0.00053 0.00027 -0.00100 -0.00036 0.00012 -0.00027 0.00021 -0.00029 -0.00005 0.00003 0.00027 -0.00002 0.00003 0.00010 0.00015 -0.00053 -0.00100 0.00074 0.00027 0.00023 0.00019 0.00000 -0.00005 3.47189 3.45604 2.62371 1.91826 1.92238 2.88278 2.88285 2.09294 2.09297 2.70044 2.64424 2.77967 2.66920 2.70313 2.65425 2.66983 2.70320 2.07231 2.64990 2.06736 2.66952 2.06771 2.67333 2.06977 2.69880 2.66521 2.06684 2.10717 2.09417 2.08184 1.79539 1.95344 1.95341 1.95113 1.95114 1.86159 1.91624 2.25143 2.11552 1.90067 2.09254 2.28998 1.92036 2.25096 2.11187 1.89212 2.29302 2.09804 2.09516 2.11364 2.07439 2.06190 2.12769 2.09359 2.05154 2.12728 2.10436 2.08238 2.11590 2.08491 2.11976 2.11668 2.04674 2.07405 2.05462 2.15451 2.07081 2.07053 2.14184 2.08070 2.10808 2.09440 0.00106 -3.14029 -3.14096 0.00087 -0.00019 3.14140 -2.09739 1.04420 2.09701 -1.04459 0.00026 -3.14148 2.09905 -1.04269 -2.09850 1.04294 0.00005 -3.14159 -3.14153 0.00001 3.14147 -0.00016 -0.00013 3.14142 0.00012 -3.14155 -3.14142 0.00010 0.00016 -3.14152 -3.14149 0.00002 -0.00024 3.14142 3.14149 -0.00004 -3.14140 0.00010 0.00003 3.14153 -3.14148 0.00008 0.00003 3.14159 -3.14128 0.00008 0.00035 -3.14148 3.14156 -0.00023 0.00006 3.14145 3.14152 0.00000 0.00002 -3.14150 0.00000 -3.14159 -3.14157 0.00004 -0.00032 3.14147 3.14150 0.00010 -3.14153 0.00005 -0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000050 0.005055 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.843710e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 14 15 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.838 1.8294 1.3882 1.0151 1.0173 1.5255 1.5255 1.1076 1.1075 1.4289 1.3992 1.471 1.4126 1.4304 1.4046 1.4127 1.4305 1.0966 1.4021 1.0939 1.4125 1.0941 1.4147 1.0953 1.4279 1.4103 1.0937 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 120.7343 119.9809 119.2846 102.871 111.9338 111.9167 111.7937 111.7803 106.664 109.7918 128.9879 121.2203 108.8997 119.8924 131.2079 110.0263 128.9659 121.0078 108.4112 131.374 120.2149 120.0423 121.0914 118.8663 118.1092 121.911 119.9798 117.5131 121.8901 120.5968 119.3079 121.2209 119.4712 121.4899 121.2661 117.2439 118.826 117.6822 123.4918 118.6374 118.6031 122.7595 119.1968 120.8005 120.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 0.3333 -179.7289 -179.8074 0.1303 0.015 179.9911 -120.1547 59.8214 120.1604 -59.8636 -0.0196 -180.0106 120.2466 -59.7443 -120.2589 59.7501 -0.0055 -180.0198 -179.9838 0.002 179.9945 -0.0355 -0.0318 179.9382 -0.0073 -180.0045 -179.9908 0.0119 0.0232 -179.9764 -179.9947 0.0056 0.0173 180.0148 180.0091 0.0067 -180.0157 -0.0024 -0.0058 180.0075 -180.0071 -0.0017 -0.0041 180.0013 -180.025 0.0348 0.0043 -179.9358 180.0188 -0.0196 0.0185 179.9801 180.012 0.0027 -0.0011 -180.0104 0.001 -180.0011 -180.0043 -0.0064 0.0124 180.0503 179.9527 -0.0093 -180.0096 -0.0076 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.728430 0.000000 3.015409 9.964485 0.000000 5.988491 5.303517 5.036533 0.000000 4.494812 6.321773 3.685401 1.511896 0.000000 3.967776 5.928938 4.209440 2.413484 1.432215 0.000000 6.310625 3.964494 6.040238 1.510752 2.366023 2.347954 0.000000 5.280859 4.488304 5.648550 2.415347 2.350571 1.464994 1.433324 0.000000 4.033579 7.686233 2.438037 2.603212 1.379257 2.453634 3.722300 3.664745 0.000000 2.684275 7.052109 3.744041 3.725176 2.444825 1.386478 3.710975 2.597571 2.853292 0.000000 7.626925 2.693757 7.410853 2.610333 3.727602 3.662953 1.382949 2.450869 5.058212 4.977818 0.000000 5.872219 4.001918 6.775014 3.729590 3.713595 2.597129 2.451045 1.387422 4.980071 3.291887 2.852433 0.000000 2.716520 8.604510 1.401125 3.863544 2.410365 2.810351 4.717142 4.252457 1.423736 2.463992 6.098018 5.381584 0.000000 1.723380 8.301325 2.455962 4.267656 2.771451 2.391593 4.682803 3.813374 2.445935 1.400194 6.035176 4.666934 1.413849 0.000000 8.011180 1.728857 8.277794 3.836588 4.678942 4.202610 2.378671 2.759499 6.056103 5.330622 1.406488 2.417179 6.905327 6.572476 0.000000 7.277860 2.691685 8.033531 4.290308 4.701616 3.825096 2.795804 2.405042 6.051459 4.675807 2.460466 1.406951 6.635040 6.030504 1.391795 0.000000 6.543846 5.583236 5.315018 1.107763 2.180812 3.176382 2.180317 3.178262 2.972647 4.417761 2.980983 4.422491 4.286593 4.841424 4.268643 4.864405 0.000000 6.542820 5.582546 5.349521 1.107248 2.182299 3.179543 2.180910 3.181118 2.971787 4.421150 2.980107 4.425686 4.290508 4.843119 4.269035 4.866497 1.774793 0.000000 4.897846 8.180968 2.672179 2.891010 2.152036 3.443690 4.262921 4.500674 1.085706 3.938970 5.493713 5.865049 2.182091 3.433153 6.641482 6.820765 3.006631 3.009017 0.000000 2.823659 7.116210 4.619576 4.577743 3.444394 2.164819 4.257493 2.925626 3.943556 1.090318 5.375181 3.143251 3.447434 2.166263 5.449270 4.543082 5.288653 5.292483 5.029225 0.000000 8.470141 2.840453 7.936038 2.919412 4.288402 4.513760 2.166856 3.450627 5.514391 5.876571 1.087679 3.939906 6.698764 6.820214 2.174981 3.439700 3.039953 3.037331 5.755756 6.367849 0.000000 5.458083 4.859506 6.842478 4.575077 4.251445 2.918019 3.445201 2.160530 5.370317 3.136738 3.940429 1.088005 5.492623 4.531047 3.404600 2.167879 5.286295 5.290410 6.352387 2.634754 5.027858 0.000000 7.912656 2.837842 8.940133 5.379263 5.731812 4.746155 3.885375 3.395305 7.060049 5.424119 3.441693 2.167991 7.544950 6.814384 2.160116 1.089746 5.937717 5.940119 7.867914 5.103319 4.329709 2.497809 0.000000 3.985402 10.298834 1.008076 5.157515 3.982722 4.772964 6.336598 6.150676 2.617748 4.524402 7.669254 7.368688 2.070118 3.330882 8.657328 8.554913 5.361019 5.304836 2.438179 5.469082 8.074058 7.545801 9.513061 0.000000 2.601562 10.660338 1.010136 5.901413 4.483463 4.784062 6.795187 6.247780 3.333819 4.057053 8.176540 7.262573 2.082647 2.664734 8.950052 8.582218 6.250619 6.215037 3.653929 4.766286 8.767970 7.192118 9.426808 1.688654 0.000000 1.3321222 0.1825918 0.1607612 -9.95454 -9.91700 -9.91565 -9.91337 -9.91272 -9.91244 -9.91110 -9.91103 -9.90869 -9.90847 -9.90803 -9.19345 -9.18155 -7.01851 -7.00674 -7.00525 -7.00505 -6.99348 -6.99294 -0.86526 -0.82883 -0.81536 -0.80341 -0.75892 -0.72170 -0.69797 -0.68178 -0.64100 -0.62708 -0.58544 -0.54921 -0.53669 -0.52395 -0.48584 -0.47381 -0.46514 -0.43605 -0.42271 -0.40987 -0.40651 -0.40147 -0.39601 -0.38229 -0.37828 -0.36618 -0.35074 -0.34118 -0.33250 -0.30870 -0.30731 -0.30677 -0.30070 -0.27932 -0.27388 -0.26612 -0.23327 -0.22305 -0.21670 -0.17201 -0.05898 -0.04789 -0.03193 0.00391 0.02008 0.02740 0.06018 0.07719 0.09151 0.09489 0.10895 0.11322 0.12582 0.13677 0.13955 0.15200 0.16749 0.16786 0.18650 0.19999 0.20604 0.21575 0.21634 0.23222 0.24906 0.25359 0.26555 0.27289 0.28098 0.28885 0.29166 0.30810 0.31598 0.32039 0.32602 0.33659 0.34230 0.34649 0.35955 0.36400 0.37719 0.37922 0.38085 0.38464 0.39554 0.40229 0.40563 0.41197 0.42667 0.43196 0.44449 0.44599 0.45125 0.46431 0.46944 0.47765 0.50393 0.51602 0.52426 0.53130 0.53642 0.53926 0.57395 0.57720 0.59692 0.61657 0.62549 0.65359 0.66102 0.68462 0.68986 0.69480 0.69944 0.70705 0.72078 0.75398 0.76230 0.79734 0.80150 0.81289 0.82869 0.88400 0.90942 0.92182 0.94174 0.95390 0.96237 0.99309 1.00933 1.01457 1.03108 1.04486 1.07523 1.09581 1.13223 1.15043 1.16720 1.17488 1.19222 1.22654 1.27923 1.34627 1.37071 1.43619 1.44227 1.47059 5.87079 5.87811 5.90358 5.91089 5.91455 5.91839 8.86053 8.88876 22.25375 22.42982 22.51155 22.57836 22.60878 22.61605 22.65321 22.67717 22.72496 22.73459 22.74927 22.79920 22.83208 31.48878 217.77707 217.81067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71217 -100.70031 -14.01502 -9.96232 -9.95473 -9.95454 -9.91700 -9.91565 -9.91337 -9.91272 -9.91244 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AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.000222 0.000000 3.034517 10.153899 0.000000 6.131850 5.440848 5.095667 0.000000 4.623236 6.471911 3.727469 1.525517 0.000000 4.108913 6.070726 4.244177 2.417706 1.428941 0.000000 6.458238 4.094244 6.100511 1.525476 2.385592 2.353497 0.000000 5.423561 4.623483 5.692674 2.422343 2.359501 1.470954 1.430435 0.000000 4.126848 7.857783 2.459332 2.640258 1.399227 2.464228 3.764029 3.690445 0.000000 2.798093 7.212652 3.753561 3.754397 2.459491 1.412561 3.741316 2.626163 2.858321 0.000000 7.793687 2.796159 7.494373 2.644820 3.769326 3.689850 1.404645 2.467656 5.123439 5.027518 0.000000 6.021692 4.114493 6.835691 3.760291 3.747134 2.628052 2.464943 1.412745 5.027840 3.335323 2.865051 0.000000 2.802808 8.797281 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7.281889 4.620754 4.614139 3.464653 2.196738 4.295075 2.965219 3.951999 1.093933 5.431074 3.194905 3.473060 2.166906 5.518110 4.602049 5.325114 5.325223 5.048504 0.000000 8.640990 2.922517 8.026133 2.953176 4.331796 4.541929 2.189499 3.469862 5.583723 5.929394 1.094112 3.958983 6.783013 6.874545 2.182978 3.463190 3.070978 3.070816 5.837795 6.427336 0.000000 5.601412 4.967660 6.901481 4.612551 4.289911 2.957446 3.465906 2.190777 5.419396 3.183265 3.960253 1.095256 5.568545 4.580006 3.427813 2.173830 5.323191 5.323219 6.413156 2.690043 5.054107 0.000000 8.074989 2.908558 9.020339 5.427883 5.784861 4.795112 3.918481 3.438536 7.128906 5.485908 3.458935 2.186766 7.637612 6.877587 2.174256 1.093670 5.984037 5.984072 7.949395 5.173734 4.351540 2.513592 0.000000 4.042485 10.533754 1.015063 5.253239 4.065009 4.852195 6.440635 6.241144 2.676872 4.583361 7.796909 7.479322 2.097110 3.375366 8.791537 8.680666 5.430199 5.428882 2.480142 5.521517 8.205034 7.655946 9.644342 0.000000 2.553074 10.853150 1.017288 5.977769 4.539789 4.823301 6.864036 6.294077 3.376999 4.057896 8.268024 7.317570 2.091292 2.659431 9.039795 8.652587 6.316079 6.316870 3.707231 4.747686 8.870383 7.239216 9.499450 1.753690 0.000000 1.3077045 0.1750767 0.1545551 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= 182 182 182 183 184 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6513 LenP2D= 21561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.57D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.47097974873 -1474.52735567951 -0.056375930779 -1474.69074868275 -0.163393003238 -1474.68698054811 0.003768134637 -1474.74899135054 -0.062010802429 -1474.75205887847 -0.003067527927 -1474.75225004690 -0.000191168432 -1474.75227747169 -0.000027424790 -1474.75227957784 -0.000002106148 -1474.75236950118 -0.000089923345 -1474.75236969305 -0.000000191872 -1474.75236958557 0.000000107480 -1474.75236987590 -0.000000290329 -1474.75236988977 -0.000000013873 -1474.75236989033 -0.000000000552 -1474.75236989033 -0.000000000005 -1474.75236989035 -0.000000000019 -1474.75236989036 -0.000000000005 -1474.75236989 18 1.470182898330e+03 -5.818548488490e+03 1.702297835123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14742169e+00 8.76770456e-01 -3.25717174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038165899 -0.032163688 -0.000030078 0.046266286 0.004528319 -0.000261096 0.003295214 -0.003487752 -0.006833415 0.000316615 0.006231581 0.000206439 0.010361533 -0.004401164 -0.001016038 0.011321288 0.014090877 0.000332672 -0.010057876 -0.004064276 0.000036288 -0.010095185 0.015433652 0.000126648 -0.006078916 -0.005429073 0.000097211 -0.003441934 -0.006633342 -0.000564443 0.003165031 0.000602493 0.000033123 0.005040247 -0.010358682 -0.000027957 -0.009461965 0.010938737 0.004558435 0.027866734 0.020139168 0.000258077 -0.020595540 0.003696867 0.000114025 -0.004443447 -0.012493176 0.000018895 0.000193124 0.000280828 -0.000041465 0.000164165 0.000403617 -0.000192010 -0.003073629 0.006360894 0.000348786 -0.000884094 -0.003026845 -0.000173023 0.002445845 0.003710867 -0.000015113 -0.001032822 -0.004880190 -0.000016165 0.002940926 -0.001464320 -0.000021588 -0.000083770 0.011542022 0.001128004 -0.005961930 -0.009557415 0.001933787 0.046266286 0.010548827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1474.76637785310 -1474.76649935633 -0.000121503234 -1474.76649273482 0.000006621509 -1474.76650216896 -0.000009434138 -1474.76664175835 -0.000139589393 -1474.76664110928 0.000000649068 -1474.76664197306 -0.000000863778 -1474.76664219482 -0.000000221759 -1474.76664224187 -0.000000047053 -1474.76664224215 -0.000000000273 -1474.76664224227 -0.000000000127 -1474.76664224225 0.000000000025 -1474.76664224228 -0.000000000027 -1474.76664224 13 1.469356352863e+03 -5.780151130348e+03 1.683590125827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709605 -100.697703 -14.020653 -9.971325 -9.964513 -9.963510 -9.923389 -9.922665 -9.921031 -9.919640 -9.918832 -9.918428 -9.918051 -9.915705 -9.914720 -9.914675 -9.188551 -9.176731 -7.013994 -7.002411 -7.000790 -7.000406 -6.988788 -6.988500 -0.861388 -0.818951 -0.796700 -0.784119 -0.751518 -0.720050 -0.696789 -0.680954 -0.643379 -0.629698 -0.585531 -0.550041 -0.538439 -0.523425 -0.489999 -0.475793 -0.466786 -0.433739 -0.419168 -0.409764 -0.404744 -0.402357 -0.393628 -0.379346 -0.374377 -0.362419 -0.343819 -0.343294 -0.331254 -0.309382 -0.308974 -0.303684 -0.294406 -0.279005 -0.272832 -0.264240 -0.234080 -0.225140 -0.222148 -0.174655 -0.063024 -0.052228 -0.037435 -0.022797 -0.011424 -0.000322 0.054597 0.071460 0.084976 0.091790 0.103618 0.109248 0.123169 0.128959 0.134961 0.148745 0.161310 0.162847 0.180173 0.194854 0.200270 0.211411 0.213003 0.225666 0.239199 0.252265 0.260200 0.264459 0.279907 0.280323 0.290393 0.303205 0.313767 0.318911 0.319522 0.330930 0.335891 0.345511 0.354130 0.364895 0.374848 0.377138 0.378758 0.380533 0.387744 0.397703 0.401298 0.403721 0.414956 0.423582 0.434888 0.442330 0.443771 0.461077 0.464167 0.468532 0.501402 0.509289 0.519801 0.525018 0.530935 0.531708 0.559749 0.572038 0.592720 0.602351 0.611114 0.640826 0.655829 0.673662 0.683863 0.695340 0.698318 0.707121 0.719789 0.752972 0.778241 0.789263 0.801184 0.816884 0.831287 0.874829 0.894804 0.916462 0.939020 0.943098 0.956629 0.986705 1.001078 1.011112 1.022668 1.036442 1.092293 1.122370 1.148074 1.161448 1.164323 1.175650 1.198253 1.225691 1.276004 1.345809 1.363993 1.422991 1.428459 1.464381 5.871885 5.880695 5.908648 5.913130 5.915252 5.920755 8.809441 8.836927 22.246518 22.423401 22.506655 22.569143 22.595995 22.611662 22.644119 22.666213 22.706237 22.727376 22.730184 22.781063 22.816383 31.483893 217.711127 217.742939 137.016907 137.016895 22.046767 15.956951 15.955699 15.956714 15.953183 15.953296 15.953807 15.952419 15.955634 15.953720 15.955076 15.954814 15.953510 15.952553 21.398236 21.398087 20.479707 20.479178 20.496797 20.497916 20.497484 20.497450 1.838545 1.573133 2.066080 2.410114 2.176978 1.803703 1.787469 1.793677 1.896001 1.773300 1.554286 1.491158 1.561777 1.618387 1.376465 1.449883 1.387032 1.553396 1.634826 0.898238 1.391776 1.347373 1.556010 1.487673 1.662639 1.124441 1.724159 1.106892 1.770065 1.502905 1.562156 1.326412 1.922987 2.365616 1.689329 2.378131 1.209113 1.521264 1.576021 1.575964 1.496842 1.434339 1.526992 2.677188 2.650893 1.669587 1.322044 1.690145 1.213687 1.122649 1.286216 1.255051 1.115624 1.875372 1.306612 1.252803 1.358634 1.339535 1.335579 1.382214 1.110111 1.695027 1.204058 1.524525 1.558324 1.174983 1.538149 1.443756 1.321959 1.812021 1.155041 1.575602 1.387048 1.776683 1.398982 1.801343 1.385544 1.670980 1.628011 1.784190 1.534391 1.830530 1.535734 2.247207 2.537121 2.147974 2.208511 1.386559 2.276189 2.337196 2.627006 1.656230 2.310020 1.591958 2.200610 1.534433 2.047829 2.161796 1.611884 2.738129 1.655860 2.226252 1.677772 2.529187 2.634012 3.067157 2.393135 3.374046 2.849881 3.091897 2.823508 3.165230 3.182332 2.678043 2.626597 2.296668 2.626263 2.726114 2.832265 2.666340 2.708568 2.609090 2.949951 2.826377 2.821236 2.973719 2.953431 2.933184 3.047508 2.931495 2.978658 3.031581 2.602287 3.464788 3.230099 3.164166 2.748570 3.047072 2.811290 3.102435 2.726280 2.928074 2.968466 3.095153 3.274614 3.097366 16.518307 16.519453 16.578132 16.518205 16.573640 16.519024 34.860947 34.877429 57.410980 57.406347 57.412480 57.407526 57.405877 57.412058 57.411675 57.393817 57.389738 57.397455 57.401677 57.385970 57.382525 80.071214 561.921148 561.959636 1.469356352863D+03 PT1174.400S 2018-02-24T06:14:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.018825 -0.025681 -0.649770 -0.705941 0.340945 0.229418 0.323344 0.183505 -0.626270 -0.406222 -0.420143 -0.387745 0.576989 -0.404504 -0.150803 -0.227992 0.246799 0.245381 0.246922 0.261966 0.268313 0.247632 0.253445 0.297470 0.301766 0.00000 -9.96351 -9.92339 -9.92266 -9.92103 -9.91964 -9.91883 -9.91843 -9.91805 -9.91571 -9.91472 -9.91468 -9.18855 -9.17673 -7.01399 -7.00241 -7.00079 -7.00041 -6.98879 -6.98850 -0.86139 -0.81895 -0.79670 -0.78412 -0.75152 -0.72005 -0.69679 -0.68095 -0.64338 -0.62970 -0.58553 -0.55004 -0.53844 -0.52343 -0.49000 -0.47579 -0.46679 -0.43374 -0.41917 -0.40976 -0.40474 -0.40236 -0.39363 -0.37935 -0.37438 -0.36242 -0.34382 -0.34329 -0.33125 -0.30938 -0.30897 -0.30368 -0.29441 -0.27900 -0.27283 -0.26424 -0.23408 -0.22514 -0.22215 -0.17465 -0.06302 -0.05223 -0.03744 -0.02280 -0.01142 -0.00032 0.05460 0.07146 0.08498 0.09179 0.10362 0.10925 0.12317 0.12896 0.13496 0.14875 0.16131 0.16285 0.18017 0.19485 0.20027 0.21141 0.21300 0.22567 0.23920 0.25226 0.26020 0.26446 0.27991 0.28032 0.29039 0.30321 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97461 1.01026 1.08494 0.93294 1.79172 1.79310 1.80276 0.22819 0.22815 0.22795 0.78224 0.79915 0.91675 0.75923 0.78907 0.98893 0.74383 1.22403 0.97456 1.01037 1.08679 0.92832 1.78208 1.80303 1.80248 0.22895 0.22733 0.22797 0.65973 0.92650 0.91299 0.57716 0.96950 0.98613 1.15902 0.83141 0.81081 0.75436 0.95308 0.98609 1.21954 0.19170 0.22682 0.55996 1.17421 0.81414 0.72030 0.69309 0.85652 0.91168 0.93312 0.18906 0.15862 0.24579 1.17438 0.81376 0.75376 0.42285 0.91682 0.90498 0.76245 -0.10492 -0.17886 0.20615 1.17429 0.81378 0.74792 0.45655 0.90447 0.91012 0.81375 -0.06063 -0.20732 0.22995 1.17439 0.81376 0.75371 0.42909 0.91831 0.89696 0.76757 -0.10850 -0.14190 0.21517 1.17435 0.81374 0.75377 0.45489 0.90874 0.92254 0.77952 -0.06593 -0.15180 0.21969 1.17426 0.81407 0.73728 0.58409 0.90970 0.91581 0.82599 0.18858 0.21480 0.26874 1.17433 0.81400 0.74735 0.54235 0.89918 0.95265 0.77851 0.09657 0.19033 0.22998 1.17433 0.81400 0.74586 0.56872 0.91952 0.93065 0.78447 0.06266 0.17474 0.23167 1.17435 0.81405 0.74903 0.54825 0.91065 0.93885 0.77057 0.07073 0.15665 0.24620 1.17440 0.81405 0.76637 0.27860 0.85230 0.91841 0.79647 -0.04990 -0.39562 0.17748 1.17441 0.81394 0.73335 0.73295 0.83707 0.82149 0.89105 0.12654 -0.03953 0.27507 1.17450 0.81398 0.75031 0.63764 0.74135 0.95135 0.83624 -0.03972 -0.02191 0.25541 1.17438 0.81409 0.75255 0.52127 0.92366 0.91738 0.77424 0.04955 0.06309 0.23574 0.50515 0.24700 0.50516 0.24703 0.51467 0.24775 0.51180 0.22682 0.51214 0.22216 0.51524 0.24141 0.51182 0.23467 0.49486 0.19310 0.48729 0.19220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.077840 -0.071748 -0.692790 -0.696533 0.328621 0.217128 0.281438 0.190499 -0.633319 -0.425248 -0.406609 -0.379338 0.667452 -0.366332 -0.099155 -0.225942 0.247848 0.247809 0.237577 0.261377 0.265695 0.243344 0.253517 0.312037 0.320511 0.00000 -1.36505882e+00 1.00307076e+00 -1.86762050e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4696 2.5496 -0.0005 4.3056 -107.1845 -92.3911 -111.8629 -10.9501 0.0061 -0.0064 -3.3717 11.4217 -8.0501 -10.9501 0.0061 -0.0064 -190.6100 48.4148 -0.0434 -2.7310 56.6256 -0.0143 -3.6489 14.3790 -0.0311 0.0653 -6724.1812 -1046.7314 -128.8619 -403.8459 0.4177 -237.7983 -0.0933 0.4894 -0.1081 -1232.6906 -1239.9277 -221.4700 -0.2987 0.2436 -45.5783 0 -1474.7666422 3.538E-9 1.074E-4 -2.5067584,8.4917869,-5.9850284,-8.141129,0.0045715,-0.0047544 C01 [X(C13H9Cl2N1)] -1.3650588 1.0030708 -0.0001868 @ 0.000163902 0.000116130 -0.000006996 -0.000066830 0.000006080 -0.000004991 -0.000099479 0.000077713 -0.000037924 -0.000006044 0.000038874 -0.000034879 0.000086608 0.000057784 0.000017780 0.000019720 -0.000045348 0.000006368 0.000031744 -0.000008108 0.000025334 -0.000093012 0.000086405 -0.000012029 -0.000108017 -0.000029581 -0.000035298 0.000135947 0.000169843 -0.000004574 -0.000226670 -0.000098040 0.000016350 0.000093685 -0.000064268 -0.000011971 0.000189126 0.000167972 0.000087086 -0.000334585 -0.000466899 0.000022360 0.000402180 0.000062612 0.000003342 -0.000213177 -0.000040665 0.000002786 -0.000006980 -0.000012439 -0.000003730 -0.000004469 0.000017915 -0.000005030 -0.000045239 0.000023169 -0.000018103 -0.000022442 -0.000048214 -0.000005934 0.000043868 0.000037190 -0.000004147 0.000024840 -0.000036422 0.000001922 0.000013352 -0.000041089 -0.000000203 0.000007167 0.000037136 0.000042358 0.000014801 -0.000007750 -0.000039878 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000256436 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0517999999999 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25052.inp" -scrdir="/scratch/" chk=000256436-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 000256436 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000370 0.000104 0.007188 0.001496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.4380597615 194 444 194 64 64 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.000222 0.000000 3.034517 10.153899 0.000000 6.131850 5.440847 5.095667 0.000000 4.623236 6.471910 3.727470 1.525517 0.000000 4.108913 6.070725 4.244177 2.417706 1.428940 0.000000 6.458238 4.094244 6.100511 1.525475 2.385592 2.353496 0.000000 5.423561 4.623482 5.692674 2.422342 2.359501 1.470954 1.430435 0.000000 4.126848 7.857783 2.459331 2.640259 1.399228 2.464228 3.764029 3.690446 0.000000 2.798093 7.212653 3.753560 3.754397 2.459490 1.412561 3.741317 2.626163 2.858321 0.000000 7.793688 2.796158 7.494374 2.644820 3.769326 3.689850 1.404645 2.467655 5.123439 5.027518 0.000000 6.021691 4.114493 6.835691 3.760290 3.747133 2.628052 2.464943 1.412744 5.027839 3.335323 2.865050 0.000000 2.802808 8.797281 1.388236 3.915752 2.451218 2.856119 4.777954 4.305830 1.430534 2.492866 6.180690 5.455181 0.000000 1.838017 8.463471 2.454334 4.295398 2.785316 2.414031 4.713662 3.840118 2.440391 1.402110 6.086586 4.711506 1.427903 0.000000 8.184544 1.829373 8.365086 3.879024 4.729295 4.243837 2.408564 2.794165 6.127075 5.391541 1.412480 2.436508 6.997353 6.634099 0.000000 7.435680 2.793848 8.108688 4.334768 4.748682 3.864526 2.825098 2.440045 6.115053 4.728174 2.477831 1.414687 6.720560 6.084416 1.410250 0.000000 6.683614 5.711833 5.395518 1.107551 2.194563 3.181564 2.192779 3.184994 3.010793 4.447265 3.011794 4.451751 4.338922 4.869671 4.307108 4.906840 0.000000 6.683713 5.711846 5.395582 1.107524 2.194331 3.181414 2.192592 3.184923 3.010749 4.447235 3.011603 4.451761 4.338710 4.869523 4.307032 4.906834 1.776731 0.000000 4.985128 8.362479 2.694360 2.935686 2.178323 3.463179 4.315984 4.536373 1.096597 3.954895 5.571424 5.924431 2.182568 3.435564 6.724407 6.897524 3.055659 3.056197 0.000000 2.911370 7.281888 4.620754 4.614139 3.464653 2.196738 4.295075 2.965219 3.951999 1.093934 5.431074 3.194905 3.473060 2.166906 5.518109 4.602049 5.325114 5.325223 5.048504 0.000000 8.640990 2.922517 8.026133 2.953175 4.331796 4.541929 2.189499 3.469862 5.583724 5.929394 1.094112 3.958983 6.783013 6.874545 2.182978 3.463190 3.070978 3.070816 5.837795 6.427336 0.000000 5.601413 4.967659 6.901481 4.612550 4.289911 2.957446 3.465906 2.190777 5.419396 3.183266 3.960252 1.095256 5.568546 4.580007 3.427813 2.173829 5.323191 5.323218 6.413156 2.690043 5.054107 0.000000 8.074989 2.908558 9.020339 5.427882 5.784860 4.795112 3.918481 3.438536 7.128906 5.485909 3.458934 2.186766 7.637613 6.877587 2.174255 1.093669 5.984037 5.984072 7.949395 5.173734 4.351539 2.513592 0.000000 4.042485 10.533754 1.015063 5.253239 4.065009 4.852195 6.440634 6.241144 2.676871 4.583360 7.796909 7.479321 2.097109 3.375366 8.791536 8.680666 5.430199 5.428882 2.480142 5.521517 8.205034 7.655946 9.644342 0.000000 2.553073 10.853150 1.017288 5.977769 4.539789 4.823302 6.864036 6.294077 3.376999 4.057896 8.268025 7.317570 2.091292 2.659431 9.039795 8.652587 6.316078 6.316871 3.707231 4.747686 8.870383 7.239216 9.499451 1.753690 0.000000 C13H9Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3077048 0.1750767 0.1545551 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= 7503 NPrTT= 37489 LenC2= 6513 LenP2D= 21561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.57D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.51182493258 -1474.55327863949 -0.041453706908 -1474.70348565251 -0.150207013016 -1474.69151941431 0.011966238191 -1474.76244468354 -0.070925269221 -1474.76637608474 -0.003931401203 -1474.76659231487 -0.000216230134 -1474.76664032283 -0.000048007956 -1474.76664201839 -0.000001695563 -1474.76666561916 -0.000023600767 -1474.76666577020 -0.000000151044 -1474.76666573886 0.000000031340 -1474.76666592598 -0.000000187121 -1474.76666593952 -0.000000013537 -1474.76666594023 -0.000000000711 -1474.76666594031 -0.000000000075 -1474.76666594029 0.000000000015 -1474.76666594 17 1.469356628819e+03 -5.780152088974e+03 1.683590734453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613040. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 8.99D+02 2.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 1.15D+02 2.53D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 9.01D-01 1.50D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 1.34D-03 5.93D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 2.95D-07 7.53D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 3.60D-11 4.77D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 5.28D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.316 -8.721 165.186 -0.006 -0.005 65.224 589.155 -19.045 355.036 -0.017 -0.007 98.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.500S 2018-02-24T06:20:33.000+01:00 -100.70960 -100.69768 -14.02065 -9.97132 -9.96451 -9.96351 -9.92338 -9.92266 -9.92103 -9.91963 -9.91883 -9.91843 -9.91805 -9.91570 -9.91471 -9.91467 -9.18855 -9.17671 -7.01399 -7.00239 -7.00078 -7.00040 -6.98877 -6.98848 -0.86139 -0.81895 -0.79670 -0.78412 -0.75151 -0.72005 -0.69679 -0.68095 -0.64338 -0.62970 -0.58553 -0.55004 -0.53843 -0.52342 -0.49000 -0.47579 -0.46678 -0.43374 -0.41916 -0.40976 -0.40474 -0.40236 -0.39363 -0.37934 -0.37437 -0.36241 -0.34381 -0.34329 -0.33125 -0.30938 -0.30897 -0.30368 -0.29441 -0.27901 -0.27283 -0.26424 -0.23407 -0.22513 -0.22215 -0.17465 -0.06302 -0.05223 -0.03743 -0.02279 -0.01142 -0.00032 0.05460 0.07146 0.08499 0.09179 0.10362 0.10925 0.12318 0.12896 0.13497 0.14874 0.16132 0.16285 0.18017 0.19486 0.20027 0.21142 0.21299 0.22567 0.23920 0.25227 0.26020 0.26446 0.27996 0.28034 0.29041 0.30320 0.31375 0.31893 0.31951 0.33093 0.33589 0.34552 0.35414 0.36489 0.37485 0.37717 0.37875 0.38052 0.38775 0.39772 0.40129 0.40373 0.41495 0.42362 0.43488 0.44238 0.44377 0.46108 0.46416 0.46852 0.50139 0.50932 0.51980 0.52503 0.53092 0.53173 0.55974 0.57202 0.59273 0.60235 0.61110 0.64083 0.65584 0.67366 0.68389 0.69535 0.69835 0.70714 0.71978 0.75297 0.77825 0.78928 0.80122 0.81689 0.83130 0.87484 0.89483 0.91647 0.93902 0.94310 0.95664 0.98672 1.00108 1.01111 1.02270 1.03645 1.09230 1.12238 1.14806 1.16146 1.16432 1.17564 1.19825 1.22569 1.27601 1.34582 1.36400 1.42300 1.42846 1.46439 5.87184 5.88072 5.90866 5.91312 5.91527 5.92073 8.80947 8.83695 22.24652 22.42340 22.50666 22.56915 22.59600 22.61167 22.64412 22.66622 22.70624 22.72738 22.73019 22.78107 22.81639 31.48390 217.71114 217.74295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.077774 -0.071698 -0.692765 -0.696559 0.328714 0.217084 0.281485 0.190662 -0.633262 -0.425357 -0.406676 -0.379389 0.667442 -0.366463 -0.099162 -0.225941 0.247847 0.247809 0.237564 0.261368 0.265693 0.243331 0.253509 0.312029 0.320510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N C C C C C C C C C C C C C -0.077774 -0.071698 -0.060226 -0.200903 0.328714 0.217084 0.281485 0.190662 -0.395699 -0.163989 -0.140983 -0.136058 0.667442 -0.366463 -0.099162 0.027568 0.00000 -1.29932554e+00 1.08669335e+00 -6.20713347e-04 3.17316198e+02 -8.72105314e+00 1.65186043e+02 -5.64423047e-03 -5.01564677e-03 6.52242550e+01 -5.6344 -0.0015 -0.0011 0.0024 2.8101 3.4813 48.2130 83.5115 111.9711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2109 83.5097 111.9711 139.4664 191.7531 213.3887 236.8890 264.8801 280.8729 299.9041 331.4526 369.4124 394.6284 421.2870 421.7985 431.8930 463.6387 468.2533 522.9181 544.5565 580.0117 626.3357 644.1778 677.7756 710.5459 729.4263 742.1780 763.4836 820.6647 849.5979 852.7693 872.7060 880.8031 944.9593 956.7256 960.1302 1003.0779 1048.2502 1062.5867 1115.3884 1133.9757 1147.8164 1177.6871 1200.1785 1225.2316 1252.0662 1277.5523 1335.6404 1373.7311 1380.4510 1418.8122 1428.1224 1456.1445 1459.3220 1493.2731 1578.5685 1582.5191 1612.0775 1623.3361 1644.0332 2984.6903 3029.5228 3124.8406 3138.0324 3157.0237 3159.8941 3172.5806 3553.0580 3701.0950 9.3088 4.9879 11.4576 7.1908 3.5665 11.8069 3.1927 7.5917 3.5618 5.6811 7.8854 2.1849 1.6739 2.5647 5.8048 3.0145 1.1534 5.9686 3.4155 3.5774 6.1166 4.5230 7.9544 6.7879 3.8749 5.5225 2.9999 5.6271 1.4590 1.5095 4.9927 1.4482 1.4458 1.4367 3.1075 2.0688 5.5769 1.6061 1.9578 1.9486 1.1427 2.1056 1.9963 1.6935 2.1328 1.3831 1.4121 4.7860 7.6218 3.5876 2.9659 1.2688 5.0646 3.7670 4.5582 8.1963 7.5742 7.4877 1.5473 3.0876 1.0607 1.0995 1.0917 1.0898 1.0929 1.0927 1.0957 1.0455 1.1035 0.0127 0.0205 0.0846 0.0824 0.0773 0.3168 0.1056 0.3138 0.1656 0.3011 0.5104 0.1757 0.1536 0.2682 0.6085 0.3313 0.1461 0.7711 0.5503 0.6250 1.2124 1.0454 1.9448 1.8372 1.1526 1.7312 0.9736 1.9326 0.5789 0.6420 2.1392 0.6499 0.6609 0.7559 1.6759 1.1236 3.3061 1.0398 1.3024 1.4284 0.8657 1.6344 1.6313 1.4372 1.8864 1.2775 1.3579 5.0303 8.4744 4.0281 3.5176 1.5246 6.3271 4.7265 5.9885 12.0336 11.1759 11.4650 2.4024 4.9169 5.5674 5.9456 6.2808 6.3231 6.4181 6.4280 6.4975 7.7762 8.9062 0.0779 0.5761 0.2865 2.5794 2.3745 0.0417 5.9334 2.7589 0.0162 4.6330 2.0056 48.1034 110.4263 42.3084 21.6981 1.1686 120.0074 7.9281 1.5769 1.0231 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