Gaussian 09 GINC-KIMIK2062 CBGUSER 000033390 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.47809999999987 0 1 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19304.inp" -scrdir="/scratch/" chk=000033390.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033390 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 35 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 13 14 14 14 15 15 15 16 16 16 9 11 21 10 12 22 11 12 12 13 11 13 14 17 18 15 19 20 16 23 24 25 26 27 28 1.8106 1.8087 1.8099 1.4576 1.3781 1.0133 1.4293 1.4118 1.0135 1.3582 1.3427 1.3429 1.3427 1.3584 1.3427 1.5193 1.0961 1.0962 1.5192 1.0963 1.0963 1.4908 1.0951 1.0951 1.0941 1.0953 1.0952 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 11 10 10 12 11 12 11 4 4 4 14 14 17 5 5 5 15 15 19 4 4 6 5 5 6 7 7 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 21 21 12 22 22 12 13 13 14 17 18 17 18 18 15 19 20 19 20 20 6 8 8 6 7 7 8 16 16 23 24 25 24 25 25 26 27 28 27 28 28 2 3 13 3 13 13 123.2436 119.3347 117.4216 122.8525 120.5994 116.5478 114.6514 113.3704 114.6464 111.1851 109.7336 109.7953 109.0935 108.9255 108.0442 111.1912 110.2103 110.2806 108.7611 108.5838 107.7237 117.9769 117.9474 124.0756 116.693 116.6805 126.6264 126.6298 116.6793 116.6909 110.9192 110.918 110.4794 107.7765 108.3219 108.321 110.9736 110.9755 110.4615 107.7835 108.2706 108.267 105.5636 107.8676 110.8351 105.783 115.7398 110.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 21 21 21 9 9 21 21 12 12 12 22 22 22 10 10 22 22 12 12 11 11 13 13 12 12 13 13 11 11 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 17 18 14 17 18 6 8 6 8 15 19 20 15 19 20 6 7 6 7 4 8 5 7 5 6 8 16 4 6 7 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 3 1 2 3 178.589 -60.6315 57.979 -1.5208 119.2587 -122.1308 -179.9108 0.0019 0.197 -179.8902 178.5909 -60.7251 58.0829 -1.6293 119.0548 -122.1373 179.9222 0.0073 0.1341 -179.7809 179.9124 0.0055 -179.9174 -0.0121 179.92 0.0147 -0.0117 -179.9254 -179.9099 -0.003 0.0064 179.9202 -59.826 59.9106 -179.9586 179.0185 -61.2448 58.8859 61.2953 -178.9681 -58.8373 -59.8705 59.9489 -179.9625 178.5956 -61.585 58.5037 61.6336 -178.5471 -58.4584 -120.0813 0.0633 120.3237 59.9962 -179.8593 -59.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7469 LenP2D= 22995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.06D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00512 0.00887 0.00930 0.01301 0.01333 0.01392 0.01535 0.01646 0.01981 0.02051 0.02142 0.02276 0.02422 0.02448 0.04458 0.04555 0.05444 0.05495 0.05535 0.05556 0.05742 0.05747 0.08597 0.09258 0.10952 0.11480 0.12657 0.12717 0.14857 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16102 0.21482 0.21875 0.22000 0.22082 0.22427 0.25000 0.25000 0.25000 0.25000 0.25000 0.25018 0.25213 0.25325 0.25497 0.27348 0.29749 0.30232 0.30602 0.33440 0.34090 0.34101 0.34115 0.34136 0.34217 0.34226 0.34233 0.34320 0.34344 0.34763 0.36852 0.38152 0.44937 0.45393 0.45417 0.49287 0.50031 0.51524 0.52380 0.55576 0.56056 0.57455 RFO step: Lambda=-6.73717053D-06. 1 2 3 0.00206073 0.00000296 0.00000000 0.00000194 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.53293 3.49232 3.53266 2.78803 2.57811 1.93027 2.78663 2.57815 1.93065 2.59724 2.59223 2.62637 2.55423 2.61664 2.56044 2.90479 2.09056 2.08975 2.90538 2.09067 2.08982 2.90645 2.08988 2.09019 2.08538 2.08983 2.09018 2.08530 2.16066 2.09429 2.02823 2.16174 2.09464 2.02680 2.00281 1.98644 1.99005 1.92281 1.90838 1.90619 1.93395 1.93504 1.85613 1.92368 1.90913 1.90678 1.93321 1.93432 1.85535 2.05148 2.05132 2.18039 2.05605 2.04491 2.18222 2.22446 2.05330 2.00543 1.94372 1.94438 1.91823 1.89430 1.88084 1.88011 1.94370 1.94451 1.91743 1.89427 1.88124 1.88046 1.89218 1.89416 1.90726 1.89215 1.96902 1.90767 3.11784 -1.03595 0.98852 -0.02841 2.10098 -2.15773 3.13939 -0.00242 0.00230 -3.13951 3.11645 -1.03720 0.98708 -0.03037 2.09916 -2.15974 3.13862 -0.00289 0.00207 -3.13944 3.14082 -0.00054 3.14090 -0.00078 -3.14025 0.00143 -0.00088 3.14084 -3.14034 0.00102 -0.00025 3.14122 -1.05990 1.05776 3.14028 3.10910 -1.05643 1.02609 1.05225 -3.11328 -1.03076 -1.05986 1.05782 3.14034 3.10809 -1.05741 1.02511 1.05314 -3.11236 -1.02984 -2.10477 0.00144 2.10790 1.03693 -3.14004 -1.03358 -0.00019 -0.00046 -0.00018 0.00001 0.00012 -0.00009 0.00045 0.00010 -0.00013 -0.00032 -0.00106 0.00061 -0.00018 0.00023 0.00028 -0.00015 -0.00007 -0.00008 -0.00028 -0.00010 -0.00011 0.00016 -0.00011 -0.00009 -0.00013 -0.00011 -0.00010 -0.00012 -0.00012 -0.00004 0.00016 -0.00020 -0.00009 0.00029 0.00003 0.00011 0.00010 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00008 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00007 0.00016 -0.00032 0.00016 -0.00046 0.00034 0.00012 0.00003 0.00004 0.00005 -0.00005 -0.00003 -0.00004 0.00004 0.00004 0.00011 -0.00005 -0.00007 -0.00008 -0.00021 -0.00004 -0.00013 -0.00020 0.00068 -0.00014 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00004 -0.00009 0.00000 0.00011 -0.00011 -0.00001 0.00009 0.00007 -0.00015 0.00007 0.00006 0.00001 -0.00001 0.00025 -0.00001 0.00000 0.00002 0.00009 0.00029 -0.00018 0.00012 -0.00001 -0.00012 -0.00002 -0.00002 -0.00019 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00000 -0.00006 -0.00005 0.00000 0.00002 -0.00007 0.00005 0.00007 -0.00029 0.00022 0.00005 -0.00013 -0.00021 0.00001 -0.00007 -0.00006 0.00007 0.00007 -0.00003 -0.00003 -0.00016 -0.00016 0.00015 0.00016 0.00004 -0.00002 -0.00003 0.00005 0.00010 -0.00001 -0.00009 0.00033 -0.00022 -0.00011 -0.00005 -0.00005 0.00004 0.00009 -0.00001 -0.00002 -0.00005 -0.00006 0.00004 0.00010 -0.00001 -0.00002 0.00005 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00004 -0.00007 -0.00005 0.00000 -0.00011 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00011 -0.00005 0.00001 -0.00013 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00006 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 -0.00006 -0.00001 -0.00004 0.00006 0.00012 0.00008 -0.00018 -0.00012 -0.00015 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00049 -0.00192 -0.00041 0.00016 0.00020 -0.00020 0.00160 0.00004 -0.00028 -0.00060 -0.00178 0.00162 -0.00049 0.00070 0.00061 -0.00060 -0.00021 -0.00023 -0.00114 -0.00033 -0.00035 0.00062 -0.00034 -0.00031 -0.00036 -0.00037 -0.00033 -0.00032 -0.00052 -0.00043 0.00096 -0.00081 -0.00111 0.00192 -0.00023 0.00042 0.00038 0.00005 -0.00013 -0.00021 0.00004 -0.00004 0.00029 -0.00061 -0.00048 -0.00054 0.00054 0.00044 0.00067 -0.00013 -0.00015 0.00028 0.00092 -0.00126 0.00033 -0.00119 0.00103 0.00016 0.00015 0.00017 0.00039 -0.00033 -0.00017 -0.00023 0.00019 0.00022 0.00071 -0.00021 -0.00046 -0.00052 -0.00042 -0.00085 -0.00071 -0.00039 0.00300 -0.00075 -0.00073 -0.00074 -0.00058 -0.00122 -0.00123 -0.00107 -0.00008 -0.00030 0.00040 0.00017 -0.00121 -0.00124 -0.00101 -0.00139 -0.00143 -0.00120 0.00052 -0.00061 0.00071 -0.00042 -0.00034 -0.00010 -0.00093 0.00030 0.00072 -0.00051 0.00056 -0.00036 0.00037 0.00012 -0.00038 0.00051 -0.00026 -0.00046 -0.00039 -0.00015 -0.00035 -0.00028 -0.00052 -0.00072 -0.00064 -0.00032 -0.00030 -0.00034 0.00033 0.00036 0.00031 -0.00112 -0.00109 -0.00114 -0.00073 0.00020 0.00115 -0.00153 -0.00060 0.00035 -0.00042 -0.00207 -0.00033 0.00021 0.00021 -0.00020 0.00185 0.00003 -0.00028 -0.00058 -0.00169 0.00191 -0.00067 0.00082 0.00060 -0.00072 -0.00022 -0.00024 -0.00133 -0.00038 -0.00040 0.00058 -0.00039 -0.00035 -0.00036 -0.00042 -0.00039 -0.00031 -0.00050 -0.00050 0.00100 -0.00074 -0.00141 0.00215 -0.00019 0.00029 0.00018 0.00007 -0.00020 -0.00027 0.00011 0.00003 0.00026 -0.00065 -0.00064 -0.00070 0.00069 0.00060 0.00071 -0.00015 -0.00018 0.00033 0.00102 -0.00127 0.00025 -0.00086 0.00080 0.00005 0.00010 0.00012 0.00043 -0.00024 -0.00019 -0.00025 0.00014 0.00017 0.00075 -0.00010 -0.00047 -0.00054 -0.00038 -0.00089 -0.00071 -0.00034 0.00294 -0.00075 -0.00074 -0.00070 -0.00065 -0.00127 -0.00122 -0.00117 -0.00010 -0.00033 0.00041 0.00018 -0.00124 -0.00121 -0.00111 -0.00145 -0.00142 -0.00132 0.00050 -0.00060 0.00071 -0.00039 -0.00035 -0.00010 -0.00091 0.00028 0.00072 -0.00047 0.00053 -0.00036 0.00038 0.00014 -0.00038 0.00049 -0.00032 -0.00048 -0.00043 -0.00018 -0.00034 -0.00029 -0.00060 -0.00076 -0.00071 -0.00039 -0.00031 -0.00038 0.00039 0.00047 0.00039 -0.00130 -0.00122 -0.00130 -0.00077 0.00019 0.00116 -0.00154 -0.00058 0.00039 3.53251 3.49025 3.53233 2.78824 2.57832 1.93007 2.78848 2.57818 1.93036 2.59666 2.59053 2.62827 2.55356 2.61746 2.56104 2.90407 2.09034 2.08951 2.90405 2.09029 2.08942 2.90702 2.08949 2.08984 2.08502 2.08941 2.08979 2.08498 2.16016 2.09379 2.02923 2.16100 2.09323 2.02894 2.00262 1.98673 1.99023 1.92287 1.90818 1.90591 1.93406 1.93507 1.85639 1.92304 1.90850 1.90609 1.93390 1.93491 1.85605 2.05133 2.05114 2.18072 2.05707 2.04365 2.18247 2.22360 2.05410 2.00548 1.94382 1.94450 1.91865 1.89406 1.88065 1.87986 1.94384 1.94467 1.91818 1.89416 1.88077 1.87992 1.89180 1.89328 1.90655 1.89181 1.97196 1.90691 3.11710 -1.03664 0.98788 -0.02968 2.09976 -2.15891 3.13928 -0.00275 0.00270 -3.13933 3.11521 -1.03842 0.98596 -0.03181 2.09774 -2.16106 3.13912 -0.00350 0.00278 -3.13984 3.14048 -0.00064 3.13998 -0.00050 -3.13953 0.00096 -0.00035 3.14048 -3.13996 0.00116 -0.00063 -3.14148 -1.06022 1.05728 3.13985 3.10892 -1.05677 1.02580 1.05166 -3.11403 -1.03146 -1.06025 1.05751 3.13996 3.10848 -1.05694 1.02550 1.05184 -3.11358 -1.03113 -2.10554 0.00163 2.10906 1.03539 -3.14062 -1.03319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001061 0.000172 0.007250 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.323233e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 13 14 14 14 15 15 15 16 16 16 9 11 21 10 12 22 11 12 12 13 11 13 14 17 18 15 19 20 16 23 24 25 26 27 28 1.8695 1.8481 1.8694 1.4754 1.3643 1.0215 1.4746 1.3643 1.0217 1.3744 1.3717 1.3898 1.3516 1.3847 1.3549 1.5371 1.1063 1.1058 1.5375 1.1063 1.1059 1.538 1.1059 1.1061 1.1035 1.1059 1.1061 1.1035 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 11 10 10 12 11 12 11 4 4 4 14 14 17 5 5 5 15 15 19 4 4 6 5 5 6 7 7 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 21 21 12 22 22 12 13 13 14 17 18 17 18 18 15 19 20 19 20 20 6 8 8 6 7 7 8 16 16 23 24 25 24 25 25 26 27 28 27 28 28 2 3 13 3 13 13 123.7966 119.9939 116.2091 123.8584 120.0139 116.127 114.7527 113.8145 114.0215 110.1687 109.342 109.2165 110.8072 110.8696 106.3485 110.219 109.3853 109.2505 110.7646 110.8283 106.3035 117.5411 117.5319 124.927 117.8029 117.165 125.0322 127.4521 117.6454 114.9025 111.367 111.4049 109.9062 108.5356 107.7641 107.7223 111.3658 111.4121 109.8606 108.5336 107.7873 107.7426 108.4138 108.5275 109.278 108.4123 112.8167 109.3013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 11 21 21 21 9 9 21 21 12 12 12 22 22 22 10 10 22 22 12 12 11 11 13 13 12 12 13 13 11 11 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 8 8 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 14 17 18 14 17 18 6 8 6 8 15 19 20 15 19 20 6 7 6 7 4 8 5 7 5 6 8 16 4 6 7 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 3 1 2 178.6394 -59.3553 56.6382 -1.6278 120.3775 -123.6289 179.8736 -0.1387 0.1315 -179.8809 178.5596 -59.4274 56.5555 -1.7399 120.2731 -123.744 179.8296 -0.1658 0.1185 -179.8769 179.9559 -0.0307 179.96 -0.0449 -179.923 0.082 -0.0503 179.957 -179.9282 0.0584 -0.0143 -180.0214 -60.7276 60.6052 179.9248 178.1386 -60.5287 58.7909 60.2897 -178.3776 -59.058 -60.7257 60.6086 179.9283 178.0806 -60.5851 58.7346 60.3406 -178.3251 -59.0054 -120.5945 0.0825 120.7738 59.4119 -179.9111 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.47809999999987 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882194 0.000000 2.926596 2.885803 0.000000 5.224382 6.329019 5.211602 0.000000 5.936187 4.977262 5.932266 4.689873 0.000000 5.105517 5.218094 5.097690 2.345271 2.345030 0.000000 3.719329 2.911041 3.717398 4.093005 2.345031 2.399469 0.000000 3.125501 4.036534 3.116213 2.345019 4.092885 2.399480 2.399438 0.000000 5.199973 6.786613 5.184991 1.457558 6.027087 3.710774 5.041454 2.813845 0.000000 6.257898 4.712747 6.256312 5.997255 1.429340 3.680727 2.790192 5.014081 7.263030 0.000000 4.360996 5.067772 4.351168 1.378128 3.563445 1.358249 2.714878 1.358378 2.495206 4.768177 0.000000 4.760715 4.250161 4.756167 3.538210 1.411839 1.342680 1.342868 2.681046 4.768717 2.495144 2.273530 0.000000 2.724158 2.799275 2.719911 3.538077 3.538051 2.681022 1.342747 1.342725 4.155395 4.131442 2.273613 2.244275 0.000000 6.646167 8.303764 6.615051 2.456269 7.128444 4.785888 6.440871 4.309655 1.519294 8.452015 3.772136 5.992242 5.644103 0.000000 7.736235 6.136412 7.747430 7.105671 2.433291 4.762789 4.288758 6.418383 8.458983 1.519211 5.994992 3.782042 5.622954 9.526221 0.000000 1.810618 1.808693 1.809894 4.758196 4.758076 4.171835 2.413107 2.413239 5.043082 5.024442 3.638369 3.613052 1.490815 6.561562 6.542416 0.000000 4.591235 6.563517 5.118274 2.098742 6.291357 4.071061 5.089139 2.811000 1.096081 7.447676 2.810537 4.986532 4.093277 2.144552 8.700324 4.804141 0.000000 5.085378 6.522524 4.538536 2.099635 6.276581 4.060962 5.061049 2.777416 1.096242 7.428051 2.794685 4.968247 4.058813 2.142516 8.691950 4.762515 1.774123 0.000000 6.229832 4.304152 5.792462 6.264714 2.080312 4.046286 2.788536 5.063705 7.449078 1.096340 4.991023 2.810193 4.070123 8.695379 2.140405 4.784176 7.685911 7.452998 0.000000 5.760767 4.261753 6.187969 6.253928 2.081185 4.037641 2.755007 5.038234 7.434686 1.096349 4.975294 2.794004 4.037335 8.692884 2.138129 4.745550 7.458402 7.640650 1.770810 0.000000 6.153872 7.120060 6.142189 1.013344 4.753546 2.500055 4.647703 3.250409 2.144422 6.146032 2.052412 3.828855 4.323901 2.559387 7.081703 5.642422 2.852572 2.867125 6.504097 6.499027 0.000000 6.750568 5.973191 6.743996 4.738220 1.013490 2.485286 3.244584 4.635451 6.160460 2.131892 3.833154 2.073524 4.315066 7.088340 2.553259 5.635392 6.515466 6.506242 2.844678 2.860039 4.583591 0.000000 7.347085 8.716427 6.949948 2.726730 7.183606 4.895318 6.706800 4.731058 2.166945 8.536448 4.042044 6.143321 6.021770 1.095113 9.530719 7.022628 3.063598 2.497373 8.728897 8.909302 2.585717 7.055017 0.000000 7.016847 8.749401 7.342349 2.727336 7.199016 4.905887 6.730416 4.752687 2.166884 8.556148 4.054937 6.160517 6.047187 1.095053 9.541001 7.052923 2.499445 3.062123 8.930706 8.756638 2.570682 7.065922 1.769367 0.000000 6.913989 8.788941 6.882729 3.403372 8.091335 5.747979 7.200727 4.927513 2.160698 9.375613 4.626090 6.890242 6.267657 1.094147 10.508906 6.998342 2.477246 2.474453 9.573458 9.568124 3.634594 8.111882 1.774756 1.774698 0.000000 8.016486 6.720326 8.347349 7.168262 2.710812 4.878712 4.716380 6.691248 8.551224 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97473 1.01101 1.09266 0.90691 1.79883 1.80023 1.78835 0.22751 0.22739 0.22859 0.87501 0.89318 0.73923 0.83575 0.88805 0.60719 0.74386 1.22397 0.97491 1.01038 1.09636 0.89557 1.78531 1.79860 1.80341 0.22894 0.22738 0.22709 0.69928 0.87429 0.93396 0.53574 0.84819 0.93812 0.74386 1.22398 0.97472 1.01101 1.09270 0.90685 1.79856 1.80037 1.78848 0.22753 0.22737 0.22858 0.87160 0.89501 0.74104 0.83038 0.89003 0.60995 1.15910 0.83120 0.82338 0.70130 0.95526 0.98389 1.18847 0.07244 0.15370 0.46437 1.15911 0.83120 0.82290 0.70111 0.95183 0.97945 1.19247 0.07085 0.15601 0.47181 1.15958 0.83047 0.87648 0.70676 0.91560 1.13498 0.93504 -0.11019 0.31481 0.31269 1.15964 0.83033 0.88610 0.71218 1.09569 0.97587 0.90453 0.17209 -0.01862 0.30202 1.15961 0.83040 0.88036 0.71440 1.09224 0.97236 0.91520 0.16359 -0.02364 0.30177 1.17426 0.81433 0.73577 0.58672 0.77739 0.90613 0.97478 0.02711 0.08725 0.22409 1.17422 0.81435 0.73529 0.58011 0.78997 0.91002 0.97277 0.02435 0.08733 0.22538 1.17435 0.81428 0.78354 0.21368 0.88452 0.88593 0.79152 0.03542 0.20063 0.18208 1.17435 0.81425 0.78239 0.22130 0.88145 0.88879 0.79248 0.03993 0.21145 0.18273 1.17434 0.81414 0.77919 0.21814 0.89259 0.90064 0.78472 0.19206 -0.29405 0.21811 1.17418 0.81433 0.72375 0.68859 0.90260 0.90136 0.93145 0.18294 0.19137 0.21303 1.17419 0.81433 0.72374 0.68816 0.90300 0.90070 0.93026 0.18517 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0.000000 3.015498 0.000000 3.034957 3.015355 0.000000 5.219686 6.364675 5.216736 0.000000 6.007941 5.003746 6.011429 4.682906 0.000000 5.177509 5.285178 5.178082 2.341844 2.342823 0.000000 3.800062 2.925933 3.801808 4.111465 2.350372 2.449906 0.000000 3.138033 4.071938 3.136484 2.350524 4.107963 2.446513 2.426945 0.000000 5.177769 6.836131 5.174520 1.475362 6.039983 3.732489 5.076537 2.824995 0.000000 6.375078 4.743980 6.377973 6.038375 1.474623 3.732038 2.820425 5.070749 7.323679 0.000000 4.393130 5.118210 4.391932 1.364277 3.563909 1.374401 2.747222 1.384664 2.505428 4.818380 0.000000 4.867936 4.310355 4.869998 3.561342 1.364297 1.371747 1.389813 2.743743 4.818256 2.505507 2.312888 0.000000 2.785563 2.825820 2.785838 3.546589 3.542592 2.725365 1.351639 1.354926 4.178166 4.170267 2.297951 2.296851 0.000000 6.639886 8.369155 6.619784 2.470498 7.131931 4.790577 6.480415 4.333932 1.537149 8.506221 3.778760 6.031138 5.677936 0.000000 7.868486 6.198317 7.886661 7.132862 2.470913 4.792418 4.330447 6.476176 8.508387 1.537460 6.033986 3.779448 5.671226 9.559831 0.000000 1.869544 1.848054 1.869404 4.791075 4.824043 4.263076 2.474190 2.440555 5.071220 5.117140 3.695924 3.719649 1.538025 6.607886 6.654166 0.000000 4.530067 6.591780 5.093831 2.117005 6.295544 4.091686 5.108155 2.803753 1.106279 7.496378 2.816359 5.029390 4.098161 2.189705 8.742340 4.805064 0.000000 5.044472 6.547377 4.486420 2.115087 6.280695 4.080433 5.076877 2.764732 1.105850 7.475963 2.797213 5.009615 4.059301 2.190172 8.735066 4.758862 1.770726 0.000000 6.338882 4.315649 5.895053 6.293977 2.116953 4.091399 2.799724 5.102991 7.496497 1.106334 5.029310 2.817807 4.090823 8.740560 2.189481 4.855897 7.719033 7.485532 0.000000 5.851327 4.261881 6.288817 6.278659 2.114902 4.079758 2.758111 5.070059 7.475551 1.105883 5.008597 2.797561 4.049471 8.732712 2.189948 4.806739 7.485000 7.664004 1.770274 0.000000 6.154756 7.151809 6.153177 1.021457 4.730331 2.469467 4.658350 3.259945 2.174122 6.171116 2.033603 3.828276 4.329978 2.577366 7.085783 5.680188 2.887904 2.901489 6.520954 6.512917 0.000000 6.819927 6.008591 6.822469 4.731814 1.021654 2.471824 3.261129 4.656244 6.173813 2.173817 3.832967 2.032898 4.327804 7.085631 2.578378 5.708120 6.523735 6.515693 2.887668 2.902163 4.556888 0.000000 7.356843 8.784868 6.951066 2.753225 7.194484 4.904745 6.752180 4.762623 2.196500 8.596447 4.056095 6.185052 6.060615 1.105919 9.568471 7.076103 3.114845 2.553672 8.779237 8.956918 2.616862 7.059805 0.000000 7.009819 8.818135 7.363890 2.752907 7.204983 4.911753 6.774601 4.785163 2.197102 8.611994 4.067875 6.199108 6.086332 1.106083 9.572326 7.107684 2.555120 3.115550 8.979739 8.799863 2.598475 7.064248 1.795605 0.000000 6.907187 8.867718 6.888370 3.425266 8.107327 5.767060 7.252215 4.959548 2.176172 9.442978 4.644523 6.944914 6.313059 1.103533 10.557244 7.048662 2.520125 2.522550 9.631509 9.619394 3.661661 8.121460 1.784808 1.784465 0.000000 8.133625 6.779623 8.484704 7.196489 2.753948 4.907426 4.759612 6.748463 8.599544 2.196740 6.188948 4.056574 6.054432 9.569300 1.105892 7.118420 8.781904 8.960134 3.114699 2.553641 7.061289 2.618777 9.625143 9.454025 10.588870 0.000000 8.496094 6.815206 8.192915 7.207462 2.753805 4.914823 4.783782 6.772243 8.615629 2.197460 6.203848 4.069217 6.081945 9.573739 1.106074 7.152282 8.982923 8.803645 2.555250 3.115487 7.065767 2.599388 9.454610 9.621044 10.597346 1.795552 0.000000 8.320950 6.360572 8.337369 8.106867 3.424948 5.767713 4.953481 7.245983 9.443649 2.175831 6.945901 4.644463 6.303659 10.556100 1.103491 7.098578 9.631659 9.620141 2.518716 2.521175 8.120562 3.662358 10.587064 10.594931 11.530098 1.785015 1.784654 0.000000 0.3361308 0.3067392 0.1794575 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7453 LenP2D= 22874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.65949719176 -1964.19691765955 0.462579532212 -1964.70944646844 -0.512528808897 -1964.91237257925 -0.202926110811 -1964.94466944917 -0.032296869911 -1964.96451957473 -0.019850125565 -1964.96654532356 -0.002025748830 -1964.96703973866 -0.000494415097 -1964.96710462207 -0.000064883410 -1964.96711088852 -0.000006266454 -1964.96731293127 -0.000202042750 -1964.96731041412 0.000002517155 -1964.96731381660 -0.000003402486 -1964.96731377408 0.000000042516 -1964.96731385229 -0.000000078203 -1964.96731386327 -0.000000010980 -1964.96731386345 -0.000000000184 -1964.96731386349 -0.000000000038 -1964.96731386350 -0.000000000010 -1964.96731386 19 1.959308398057e+03 -7.630788017642e+03 2.212579297413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42241283e-01 1.98986195e+00 2.38315920e-03 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 17 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016267280 -0.003541703 -0.023909172 0.025201333 -0.000816046 0.000399972 -0.016333697 -0.003868137 0.023852985 0.013743786 -0.007407382 0.000252363 -0.047066741 -0.010400022 -0.000634107 -0.010875307 0.018312291 -0.000114641 0.007230092 -0.025293257 -0.000044710 -0.012404213 -0.016455927 -0.000147688 -0.004846700 -0.004279337 0.000221482 0.018643836 -0.010049223 -0.000069281 -0.019074538 0.020059299 0.000037528 0.051644390 0.046732931 0.000404495 0.005982143 0.006291991 -0.000137129 0.000906597 0.005731900 -0.000001911 0.000972413 0.005407597 -0.000024008 0.000896916 -0.017424012 -0.000088164 0.000973361 -0.006565011 -0.003479551 0.001548991 -0.006558366 0.002936720 -0.000170702 -0.007121210 0.003801045 -0.000781411 -0.007154473 -0.003287081 0.003214262 0.006438521 -0.000003475 -0.002720924 0.006088759 -0.000003153 -0.001291813 0.003917021 0.006322389 -0.001511564 0.004327026 -0.006208335 -0.004661846 -0.002402990 -0.000051945 0.001066320 0.003907138 -0.006297320 0.001247940 0.004341680 0.006205837 0.004734357 -0.002219058 0.000066857 0.051644390 0.012745526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1964.98186483148 -1964.98190128885 -0.000036457371 -1964.98189076930 0.000010519556 -1964.98191204124 -0.000021271947 -1964.98191418841 -0.000002147166 -1964.98191423394 -0.000000045532 -1964.98191425629 -0.000000022350 -1964.98191425759 -0.000000001296 -1964.98191425762 -0.000000000028 -1964.98191425762 -0.000000000001 -1964.98191426 10 1.958426554348e+03 -7.587941902540e+03 2.191858720385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709999 -100.709353 -100.709337 -14.034936 -14.033438 -14.007785 -14.004862 -14.004570 -10.071193 -10.016396 -10.015251 -10.001660 -9.941523 -9.940345 -9.904424 -9.903540 -9.188742 -9.187994 -9.187971 -7.015626 -7.014747 -7.014730 -7.000467 -6.999889 -6.999801 -6.999783 -6.999352 -6.999336 -0.959323 -0.894671 -0.876029 -0.839480 -0.814000 -0.806116 -0.749305 -0.749066 -0.705335 -0.693761 -0.651654 -0.610100 -0.578326 -0.574833 -0.564461 -0.510555 -0.499084 -0.466747 -0.439232 -0.438901 -0.424906 -0.421763 -0.418086 -0.414057 -0.400285 -0.395886 -0.355970 -0.350956 -0.348437 -0.341992 -0.339673 -0.331165 -0.317389 -0.309428 -0.304982 -0.289642 -0.287879 -0.278234 -0.266431 -0.262245 -0.251978 -0.221231 -0.215706 -0.213208 -0.210255 -0.092273 -0.077955 -0.042425 -0.031600 -0.004215 0.063092 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8.698114 8.753745 22.386156 22.439590 22.452358 22.522899 22.524814 22.536646 22.613876 22.615317 31.463049 31.488781 31.504964 31.555025 31.560875 217.498206 217.575372 217.639271 137.016883 137.016944 137.016944 22.045254 22.045257 22.044802 22.045538 22.044788 15.961099 15.956966 15.956989 15.955644 15.959548 15.959552 15.956906 15.956905 21.398272 21.398333 21.398352 20.477951 20.478295 20.478300 20.497920 20.498740 20.497928 20.497947 20.498544 20.498549 1.799880 1.918214 1.951869 2.163244 2.176270 2.107006 3.144167 3.156887 1.534468 1.525167 2.048580 1.691259 1.476968 1.519314 2.033559 1.635767 1.919445 1.722111 1.233089 1.449441 0.967118 1.533331 1.501724 1.745080 2.135233 1.353171 1.226633 1.190189 1.317653 1.252525 1.204652 1.223084 1.948147 1.504637 1.274786 2.324946 2.263387 2.357420 2.437416 2.482446 2.630048 1.945776 2.070731 1.786744 1.770548 2.126794 3.028760 2.002500 2.684766 2.423931 1.292238 1.349698 2.334699 1.111426 1.154934 1.533565 1.141915 1.276226 1.238781 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57.407592 57.380100 57.380337 57.379987 80.071774 80.073650 80.075315 80.069407 80.070568 561.696132 561.779727 561.850504 1.958426554348D+03 PT870.300S Tue May 2 18:16:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl N N N N N C C C C C C C C H H H H H H H H H H H H 0.137529 0.154630 0.137976 -0.333114 -0.336739 -0.076215 -0.019842 -0.006284 -0.307808 -0.313788 0.034046 0.010892 0.320113 -0.723601 -0.725437 -0.908595 0.237782 0.238995 0.233048 0.234455 0.327141 0.324159 0.223478 0.222214 0.236830 0.222222 0.220909 0.235005 0.00000 -14.00778 -14.00486 -14.00457 -10.07119 -10.01640 -10.01525 -10.00166 -9.94152 -9.94035 -9.90442 -9.90354 -9.18874 -9.18799 -9.18797 -7.01563 -7.01475 -7.01473 -7.00047 -6.99989 -6.99980 -6.99978 -6.99935 -6.99934 -0.95932 -0.89467 -0.87603 -0.83948 -0.81400 -0.80612 -0.74930 -0.74907 -0.70533 -0.69376 -0.65165 -0.61010 -0.57833 -0.57483 -0.56446 -0.51055 -0.49908 -0.46675 -0.43923 -0.43890 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71000 -100.70935 -100.70934 -14.03494 -14.03344 -14.00778 -14.00486 -14.00457 -10.07119 -10.01640 -10.01525 -10.00166 -9.94152 -9.94035 -9.90442 -9.90354 -9.18874 -9.18799 -9.18797 -7.01563 -7.01475 -7.01473 -7.00047 -6.99989 -6.99980 -6.99978 -6.99935 -6.99934 -0.95932 -0.89467 -0.87603 -0.83948 -0.81400 -0.80612 -0.74930 -0.74907 -0.70533 -0.69376 -0.65165 -0.61010 -0.57833 -0.57483 -0.56446 -0.51055 -0.49908 -0.46675 -0.43923 -0.43890 -0.42491 -0.42176 -0.41809 -0.41406 -0.40029 -0.39589 -0.35597 -0.35096 -0.34844 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22397 0.97485 1.01121 1.09431 0.91230 1.79792 1.80106 1.78754 0.22778 0.22752 0.22888 0.86112 0.90127 0.72586 0.84129 0.91797 0.63135 0.74387 1.22396 0.97498 1.01058 1.09808 0.90215 1.78386 1.79970 1.80306 0.22918 0.22739 0.22720 0.67886 0.88674 0.92851 0.54852 0.87599 0.94046 0.74387 1.22397 0.97485 1.01121 1.09431 0.91227 1.79771 1.80106 1.78776 0.22780 0.22752 0.22886 0.85838 0.90122 0.72869 0.83726 0.91781 0.63547 1.15911 0.83118 0.82381 0.70658 0.95600 0.98233 1.18379 0.07301 0.15654 0.46200 1.15912 0.83118 0.82424 0.70513 0.95659 0.98273 1.18240 0.07067 0.15586 0.46108 1.15965 0.83044 0.87693 0.72757 0.90013 1.11590 0.94142 -0.08864 0.32392 0.32610 1.15972 0.83030 0.88556 0.74141 1.08476 0.95012 0.90772 0.18376 0.00253 0.31548 1.15969 0.83033 0.88295 0.73783 1.07863 0.95390 0.91763 0.16587 -0.00488 0.31242 1.17431 0.81434 0.73516 0.60566 0.76407 0.89881 0.97010 0.03216 0.08899 0.22070 1.17431 0.81434 0.73518 0.60523 0.76299 0.90028 0.96996 0.03199 0.08886 0.22055 1.17440 0.81429 0.78443 0.22252 0.88045 0.87831 0.78472 0.02979 0.18834 0.18579 1.17441 0.81427 0.78340 0.23105 0.88144 0.87544 0.78456 0.02780 0.20493 0.18724 1.17440 0.81419 0.77870 0.25300 0.88599 0.88204 0.77845 0.18899 -0.27300 0.21860 1.17422 0.81436 0.72236 0.70050 0.89715 0.89278 0.92519 0.18664 0.18909 0.21506 1.17422 0.81436 0.72234 0.70069 0.89767 0.89206 0.92537 0.18756 0.18733 0.21513 1.17486 0.81357 0.70253 1.14971 0.74919 0.88264 0.74532 0.18380 0.17995 0.16253 0.51212 0.24884 0.51190 0.24717 0.51216 0.24934 0.51191 0.24759 0.49062 0.18144 0.49051 0.18094 0.50933 0.26829 0.50943 0.26963 0.50861 0.25723 0.50931 0.26806 0.50940 0.26947 0.50861 0.25726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl N N N N N C C C C C C C C H H H H H H H H H H H H 0.089924 0.116912 0.089973 -0.334361 -0.329004 -0.113419 -0.061351 -0.034365 -0.304289 -0.303692 0.056957 0.035451 0.298620 -0.717339 -0.716741 -0.744120 0.239042 0.240934 0.238501 0.240495 0.327937 0.328551 0.222373 0.220949 0.234165 0.222630 0.221134 0.234133 0.00000 7.36411349e-02 2.15115429e+00 6.68575613e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1872 5.4677 0.0017 5.4709 -92.2405 -116.8715 -116.4020 -0.2748 0.0546 0.0029 16.2642 -8.3669 -7.8973 -0.2748 0.0546 0.0029 7.6363 220.9806 -0.3184 3.9965 105.2358 -0.0216 -0.7649 56.1633 -0.0747 0.2454 -3618.4119 -3531.6403 -471.5679 -27.8148 1.4911 -24.5420 0.1540 0.3552 0.3047 -1178.7459 -759.8964 -662.4780 -0.0823 0.8795 4.1023 0 -1964.9819143 9.699E-9 2.749E-4 12.0920304,-6.2205624,-5.8714679,-0.2042941,0.0405658,0.0021849 C01 [X(C8H12Cl3N5)] 0.0736411 2.1511543 0.0006686 @ 0.000076665 0.000061288 0.000169745 -0.000522174 -0.000047980 -0.000005802 0.000069636 0.000060184 -0.000151644 0.000062006 0.000261857 0.000033697 -0.000482558 0.000438398 -0.000042793 0.000607504 -0.000728675 -0.000012611 -0.000148429 -0.000362406 -0.000031355 -0.000147309 0.000132098 -0.000021221 -0.000093600 -0.000063044 -0.000009172 0.000688454 -0.000307101 0.000004932 0.000338515 0.000230282 -0.000010885 -0.001153699 0.001126348 0.000041476 0.000216215 -0.000441091 0.000048821 0.000038081 -0.000172613 0.000018212 -0.000258033 -0.000227338 -0.000022456 0.000626479 -0.000233508 -0.000020890 -0.000002816 0.000079589 0.000035343 0.000005897 0.000080920 -0.000035210 -0.000037953 0.000113318 -0.000041404 -0.000049907 0.000104725 0.000049203 -0.000112593 -0.000089318 -0.000024184 0.000199633 -0.000120826 0.000030613 -0.000023676 -0.000027577 -0.000109129 -0.000024377 -0.000023028 0.000102226 0.000100829 0.000094039 -0.000003386 0.000046378 -0.000038097 0.000103058 0.000048534 -0.000033732 -0.000097327 -0.000067703 0.000133290 0.000002142 272.47809999999987 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033390 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.47809999999987 0 1 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4508.inp" -scrdir="/scratch/" chk=000033390-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 000033390 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 35 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001163 0.000273 0.069697 0.024154 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.580308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.6747414406 208 468 208 73 73 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.47809999999987 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015498 0.000000 3.034957 3.015354 0.000000 5.219686 6.364675 5.216737 0.000000 6.007941 5.003746 6.011429 4.682906 0.000000 5.177508 5.285178 5.178082 2.341844 2.342823 0.000000 3.800062 2.925933 3.801808 4.111465 2.350372 2.449905 0.000000 3.138033 4.071937 3.136484 2.350525 4.107962 2.446513 2.426945 0.000000 5.177769 6.836131 5.174520 1.475362 6.039983 3.732489 5.076537 2.824996 0.000000 6.375079 4.743980 6.377973 6.038375 1.474623 3.732038 2.820425 5.070749 7.323679 0.000000 4.393131 5.118210 4.391933 1.364277 3.563909 1.374401 2.747222 1.384665 2.505428 4.818380 0.000000 4.867936 4.310355 4.869997 3.561343 1.364297 1.371747 1.389813 2.743743 4.818257 2.505507 2.312888 0.000000 2.785563 2.825820 2.785839 3.546589 3.542592 2.725364 1.351639 1.354926 4.178166 4.170267 2.297951 2.296850 0.000000 6.639886 8.369155 6.619785 2.470498 7.131931 4.790577 6.480415 4.333933 1.537149 8.506221 3.778760 6.031138 5.677936 0.000000 7.868486 6.198316 7.886660 7.132862 2.470913 4.792418 4.330447 6.476175 8.508387 1.537460 6.033986 3.779448 5.671226 9.559831 0.000000 1.869544 1.848054 1.869404 4.791076 4.824044 4.263076 2.474191 2.440555 5.071220 5.117141 3.695925 3.719650 1.538025 6.607887 6.654166 0.000000 4.530067 6.591780 5.093832 2.117005 6.295544 4.091685 5.108154 2.803753 1.106279 7.496379 2.816358 5.029390 4.098161 2.189705 8.742339 4.805064 0.000000 5.044472 6.547377 4.486421 2.115087 6.280695 4.080432 5.076877 2.764732 1.105850 7.475964 2.797213 5.009615 4.059301 2.190171 8.735066 4.758862 1.770725 0.000000 6.338882 4.315648 5.895052 6.293977 2.116954 4.091399 2.799724 5.102990 7.496497 1.106334 5.029310 2.817806 4.090822 8.740560 2.189481 4.855897 7.719033 7.485532 0.000000 5.851327 4.261880 6.288817 6.278659 2.114903 4.079758 2.758111 5.070058 7.475551 1.105884 5.008597 2.797561 4.049470 8.732712 2.189948 4.806739 7.484999 7.664004 1.770275 0.000000 6.154755 7.151809 6.153177 1.021456 4.730331 2.469467 4.658349 3.259945 2.174121 6.171116 2.033603 3.828277 4.329977 2.577366 7.085783 5.680188 2.887903 2.901489 6.520955 6.512916 0.000000 6.819927 6.008591 6.822470 4.731815 1.021654 2.471824 3.261129 4.656244 6.173813 2.173817 3.832967 2.032898 4.327804 7.085631 2.578378 5.708121 6.523734 6.515693 2.887669 2.902164 4.556888 0.000000 7.356842 8.784868 6.951066 2.753225 7.194483 4.904744 6.752179 4.762623 2.196499 8.596447 4.056095 6.185052 6.060614 1.105918 9.568471 7.076103 3.114845 2.553671 8.779236 8.956917 2.616861 7.059805 0.000000 7.009820 8.818135 7.363891 2.752907 7.204983 4.911754 6.774601 4.785164 2.197103 8.611994 4.067875 6.199108 6.086332 1.106084 9.572326 7.107684 2.555120 3.115550 8.979740 8.799863 2.598475 7.064248 1.795605 0.000000 6.907187 8.867718 6.888371 3.425266 8.107326 5.767060 7.252215 4.959549 2.176172 9.442979 4.644523 6.944914 6.313060 1.103533 10.557244 7.048663 2.520125 2.522550 9.631509 9.619394 3.661661 8.121460 1.784807 1.784465 0.000000 8.133625 6.779624 8.484704 7.196490 2.753948 4.907427 4.759612 6.748463 8.599544 2.196740 6.188949 4.056574 6.054432 9.569300 1.105892 7.118421 8.781904 8.960134 3.114699 2.553641 7.061290 2.618778 9.625143 9.454025 10.588870 0.000000 8.496094 6.815206 8.192915 7.207462 2.753805 4.914823 4.783781 6.772242 8.615628 2.197459 6.203848 4.069217 6.081945 9.573739 1.106073 7.152283 8.982922 8.803645 2.555251 3.115487 7.065767 2.599388 9.454609 9.621044 10.597346 1.795552 0.000000 8.320950 6.360572 8.337369 8.106867 3.424948 5.767713 4.953481 7.245983 9.443649 2.175831 6.945901 4.644463 6.303658 10.556099 1.103491 7.098578 9.631659 9.620141 2.518716 2.521175 8.120562 3.662358 10.587064 10.594931 11.530098 1.785015 1.784654 0.000000 C8H12Cl3N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.47809999999987 AuxInfo=1/0/N:14,15,9,10,13,11,12,16,1,2,3,4,5,8,7,6/E:(1,2)(3,4)(6,7)(9,10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNNN2N2N2CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s10;s1s2s3s13;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361308 0.3067392 0.1794575 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= 8778 NPrTT= 42564 LenC2= 7453 LenP2D= 22874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 199 199 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.68607740156 -1963.95687546420 0.729201937359 -1964.80671288407 -0.849837419861 -1964.93646213288 -0.129749248818 -1964.95787724405 -0.021415111162 -1964.97985869443 -0.021981450389 -1964.98142767481 -0.001568980372 -1964.98181891551 -0.000391240701 -1964.98185897942 -0.000040063910 -1964.98186260449 -0.000003625070 -1964.98189736917 -0.000034764686 -1964.98189763788 -0.000000268706 -1964.98189767150 -0.000000033625 -1964.98189786675 -0.000000195247 -1964.98189788855 -0.000000021801 -1964.98189789042 -0.000000001867 -1964.98189789058 -0.000000000161 -1964.98189789060 -0.000000000018 -1964.98189789061 -0.000000000013 -1964.98189789 19 1.958426510700e+03 -7.587941788895e+03 2.191858638864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 4.29D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 2.29D+02 4.40D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 1.30D+00 2.87D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 1.74D-03 4.33D-03. 61 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 5.34D-07 9.74D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 8.38D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 1.04D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.786 1.844 157.327 -0.342 -0.014 106.457 388.314 4.367 259.981 -1.012 -0.046 192.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.800S Tue May 2 18:22:32 2017 -100.71001 -100.70936 -100.70934 -14.03494 -14.03344 -14.00779 -14.00486 -14.00456 -10.07120 -10.01640 -10.01525 -10.00166 -9.94152 -9.94034 -9.90443 -9.90354 -9.18875 -9.18800 -9.18797 -7.01563 -7.01475 -7.01473 -7.00047 -6.99990 -6.99980 -6.99979 -6.99935 -6.99934 -0.95932 -0.89467 -0.87603 -0.83948 -0.81400 -0.80612 -0.74931 -0.74907 -0.70533 -0.69376 -0.65165 -0.61010 -0.57833 -0.57483 -0.56446 -0.51055 -0.49908 -0.46675 -0.43923 -0.43890 -0.42491 -0.42176 -0.41809 -0.41406 -0.40029 -0.39589 -0.35597 -0.35096 -0.34844 -0.34199 -0.33967 -0.33116 -0.31739 -0.30943 -0.30498 -0.28964 -0.28788 -0.27823 -0.26643 -0.26225 -0.25198 -0.22123 -0.21570 -0.21321 -0.21025 -0.09227 -0.07796 -0.04242 -0.03160 -0.00422 0.06309 0.06498 0.07683 0.08126 0.08496 0.10163 0.10600 0.10655 0.12823 0.14437 0.15327 0.15426 0.15867 0.15953 0.17727 0.18005 0.19147 0.19266 0.19785 0.20290 0.20356 0.22282 0.25517 0.26093 0.26297 0.26402 0.26856 0.27008 0.27454 0.27785 0.28813 0.30958 0.31198 0.31423 0.32752 0.33053 0.33898 0.34479 0.35916 0.38334 0.39640 0.40655 0.42082 0.42830 0.43434 0.43671 0.45306 0.49173 0.49417 0.52658 0.53960 0.54559 0.56396 0.56907 0.58586 0.59823 0.60796 0.61803 0.62125 0.66162 0.66551 0.67266 0.69975 0.70494 0.70740 0.71307 0.72083 0.75204 0.75348 0.77979 0.78438 0.80411 0.81942 0.85146 0.86694 0.87831 0.88288 0.89961 0.93310 0.95179 0.95644 0.97350 1.00479 1.02243 1.05666 1.05877 1.05964 1.07646 1.08541 1.09487 1.09757 1.12290 1.13262 1.18564 1.19280 1.25809 1.29979 1.34345 1.40681 1.43568 1.48742 1.50316 5.86266 5.86595 5.88905 5.89753 5.89998 5.91115 5.91157 5.91297 5.92366 8.61940 8.69811 8.75374 22.38616 22.43959 22.45236 22.52290 22.52482 22.53664 22.61387 22.61532 31.46305 31.48878 31.50496 31.55503 31.56088 217.49820 217.57537 217.63927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl N N N N N C C C C C C C C H H H H H H H H H H H H 0.089907 0.116947 0.089951 -0.334373 -0.329046 -0.113418 -0.061416 -0.034345 -0.304243 -0.303710 0.056913 0.035485 0.298702 -0.717340 -0.716743 -0.744120 0.239033 0.240926 0.238512 0.240503 0.327945 0.328550 0.222365 0.220943 0.234162 0.222638 0.221138 0.234135 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 Cl N N N N N C C C C C C C C 0.089907 0.116947 0.089951 -0.006428 -0.000496 -0.113418 -0.061416 -0.034345 0.175716 0.175305 0.056913 0.035485 0.298702 -0.039870 -0.038832 -0.744120 0.00000 1.77308527e-01 -2.14504903e+00 -6.77517039e-04 2.15785520e+02 1.84354915e+00 1.57327497e+02 -3.42290158e-01 -1.39905969e-02 1.06456651e+02 -40.6776 -6.4268 -0.0029 -0.0027 -0.0017 2.1906 6.4716 9.9675 30.5493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.0363 7.0391 30.1687 70.3499 77.7351 84.6892 87.3745 130.0030 161.3444 174.8766 212.5671 217.8570 220.5371 226.3395 262.4699 270.4780 291.1291 293.9258 297.9556 360.2811 387.7052 389.5102 519.1259 538.5001 554.7799 617.9719 640.4435 663.9516 714.3367 744.3698 750.3128 764.5300 792.4931 794.8569 812.5709 890.0792 892.0613 923.5803 1007.7525 1026.8942 1064.3437 1087.8681 1144.0700 1144.7840 1145.4929 1168.7604 1247.5659 1262.1549 1262.8253 1264.4419 1339.6466 1344.1104 1373.3438 1396.3163 1400.4328 1418.4479 1453.0280 1477.7083 1478.2758 1478.8543 1479.9713 1488.1544 1497.7048 1500.2276 1554.0577 1596.3109 2982.1396 2983.2613 2996.7086 2997.2562 3038.5368 3039.0241 3078.4125 3079.3416 3093.6142 3094.3401 3559.6040 3562.0517 2.1633 14.0468 2.2427 2.4881 5.6298 3.7431 9.8945 2.7241 10.8843 5.0906 2.7663 8.7184 8.6968 7.7811 1.2490 1.6726 5.6537 10.3896 3.8841 6.3141 6.3885 6.3957 5.4877 1.1328 1.1517 12.4942 8.5408 7.9086 9.7619 10.0466 9.8533 6.3521 1.1172 1.1221 11.8169 5.0559 2.9992 1.9752 3.5776 5.7173 2.6866 3.2560 1.5519 1.6009 2.8520 2.8810 2.7731 2.3323 1.5903 1.1057 1.4207 1.8576 2.3053 1.2417 1.2434 1.5682 7.7795 1.2089 1.0417 1.0463 1.0519 1.7585 1.0871 1.1618 5.7359 7.2365 1.0369 1.0371 1.0594 1.0596 1.1034 1.1034 1.1016 1.1016 1.0982 1.0983 1.0771 1.0772 0.0020 0.0004 0.0012 0.0073 0.0200 0.0158 0.0445 0.0271 0.1669 0.0917 0.0736 0.2438 0.2492 0.2349 0.0507 0.0721 0.2823 0.5288 0.2032 0.4829 0.5658 0.5717 0.8713 0.1935 0.2089 2.8112 2.0640 2.0541 2.9349 3.2798 3.2683 2.1875 0.4134 0.4177 4.5970 2.3600 1.4062 0.9927 2.1406 3.5522 1.7932 2.2703 1.1968 1.2361 2.2049 2.3187 2.5430 2.1890 1.4942 1.0416 1.5022 1.9773 2.5617 1.4263 1.4368 1.8589 9.6772 1.5553 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