Gaussian 09 GINC-KIMIK2020 CBGUSER 000216108 EM64L-G09RevD.01 22-Nov-2017 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 217.5714999999999 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31679.inp" -scrdir="/scratch/" chk=000216108.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216108 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 35 16 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 15.9949146 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 0 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 (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 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 10 11 8 9 12 5 14 15 7 15 25 26 27 10 16 17 11 18 19 20 21 22 23 13 14 15 24 1.7088 1.4425 1.4408 1.4995 1.4974 1.4209 1.286 1.3646 1.3991 1.4416 1.4233 1.0428 1.0288 1.0304 1.5374 1.1097 1.1136 1.5401 1.1117 1.1122 1.1044 1.1049 1.105 1.1044 1.4074 1.4273 1.4082 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 5 4 7 7 15 6 6 26 3 3 3 10 10 16 3 3 3 11 11 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 13 12 12 15 1 1 4 5 5 6 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 9 12 12 14 15 15 25 25 26 27 27 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 13 14 14 15 24 24 4 12 12 6 13 13 112.3485 110.713 115.7549 116.4102 121.8668 120.5485 114.8895 109.4313 111.7248 108.3704 106.8274 105.1784 107.6474 110.9716 111.1803 110.321 109.9464 106.7956 107.5025 112.5821 109.2212 109.8675 109.6975 107.9512 110.0599 102.5458 109.3076 112.1788 111.8501 110.4869 110.5585 109.1877 102.5463 111.6854 112.0232 110.4499 123.8634 119.7318 116.1805 118.8942 120.7755 120.329 116.4242 121.6068 121.9061 114.4049 120.5939 124.5168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 14 5 5 4 4 15 15 25 25 7 7 25 25 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 14 14 3 3 13 13 12 12 24 24 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 5 14 14 15 15 7 7 7 7 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 8 20 21 9 22 23 10 16 17 10 16 17 11 18 19 11 18 19 13 14 13 14 15 1 12 6 13 26 27 26 27 5 13 5 13 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 15 24 15 24 1 4 1 4 5 6 5 6 -59.5404 -179.0763 63.673 59.3185 -63.937 178.9059 -60.2559 178.9322 60.221 164.4759 43.6641 -75.0471 59.6741 -61.4628 178.636 -165.3773 73.4858 -46.4155 115.8712 -69.7847 -16.8206 157.5235 -1.0309 -176.3219 0.8342 -171.3584 1.0088 -64.4414 -177.3126 168.9485 56.0773 -149.3105 38.6657 -23.8849 164.0912 58.4867 171.9764 -63.2261 179.7062 -66.804 57.9935 -62.7648 50.7249 175.5224 -57.7871 64.0088 -171.4886 65.0384 -173.1657 -48.6631 -176.4429 -54.647 69.8556 175.0698 -5.3412 0.5421 -179.869 1.6742 -175.3352 176.442 -0.5674 -0.7647 170.7939 179.6445 -8.7969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6363 LenP2D= 21124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.51D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00544 0.00675 0.00703 0.00858 0.01318 0.01442 0.01643 0.01817 0.01911 0.01939 0.02020 0.02181 0.02338 0.02824 0.03129 0.03863 0.04311 0.04921 0.05088 0.05474 0.05730 0.06204 0.06285 0.08734 0.08876 0.08963 0.09129 0.10850 0.11613 0.11931 0.13242 0.15321 0.15746 0.15994 0.16022 0.16333 0.16991 0.19785 0.21627 0.22072 0.22788 0.23578 0.25025 0.25497 0.27068 0.27528 0.28853 0.29597 0.31200 0.32201 0.32288 0.32411 0.32521 0.32842 0.33138 0.33147 0.33201 0.33343 0.35448 0.37411 0.38048 0.38256 0.40023 0.40959 0.41715 0.42537 0.43279 0.43498 0.44955 0.46737 0.50384 0.54618 0.57404 0.66325 RFO step: Lambda=-5.74426389D-07. 1 2 3 0.00182094 0.00000478 0.00000000 0.00000775 0.00000716 0.00000716 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.47803 2.78634 2.77563 2.81731 2.80127 2.64755 2.59145 2.52703 2.61721 2.64181 2.62594 1.93864 1.93426 1.93469 2.90104 2.07768 2.10265 2.91338 2.10462 2.08671 2.08214 2.09847 2.10023 2.08350 2.67838 2.72874 2.67874 2.06232 1.90864 1.95112 2.11333 2.07664 2.11485 2.03918 2.12700 2.13461 2.02140 2.00755 2.00980 2.01406 1.92061 1.92393 1.89902 1.91957 1.90556 1.89473 1.90989 1.94088 1.90890 1.91246 1.89841 1.89275 1.93487 1.84146 1.91878 1.93557 1.91503 1.91705 1.95236 1.91580 1.84481 1.90748 1.92937 1.91315 2.12821 2.16979 1.98407 2.08049 2.13781 2.06419 1.98378 2.10999 2.18636 1.97669 2.16079 2.14552 -1.02890 -3.12552 1.09155 1.02944 -1.09106 3.13027 -0.97581 -3.09599 1.11131 2.71992 0.59974 -1.47614 0.96015 -1.15509 3.03812 -2.72265 1.44531 -0.64467 2.27581 -0.91969 -0.27313 2.81456 0.01681 -3.04391 0.01399 3.13495 -0.02673 -1.95741 1.91877 1.20493 -1.20208 -3.12214 0.03934 -0.00002 -3.12173 1.00377 3.04335 -1.11889 3.12656 -1.11706 1.00389 -1.07936 0.96021 3.08116 -0.99352 1.13177 -3.04427 1.13882 -3.01907 -0.91193 -3.07797 -0.95268 1.15447 3.11549 -0.06673 0.02251 3.12348 -0.07295 -3.12520 3.01869 -0.03355 0.00587 3.12548 -3.09681 0.02279 -0.00003 0.00004 0.00007 0.00010 -0.00002 0.00001 0.00001 0.00017 0.00002 0.00020 -0.00001 0.00007 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00009 -0.00001 0.00015 0.00001 0.00004 0.00002 0.00007 -0.00011 0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00006 -0.00009 0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00006 0.00010 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00007 -0.00004 0.00003 -0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 -0.00007 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00004 0.00009 0.00003 0.00027 0.00004 0.00002 -0.00003 -0.00012 0.00011 -0.00002 0.00000 -0.00014 -0.00001 -0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00009 -0.00008 -0.00041 -0.00031 -0.00003 0.00006 0.00031 -0.00006 -0.00007 0.00074 0.00018 0.00027 0.00002 -0.00012 0.00007 -0.00009 0.00008 0.00004 0.00004 0.00005 -0.00012 0.00000 0.00004 0.00001 0.00013 0.00001 0.00000 -0.00009 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00008 0.00005 0.00001 0.00002 0.00002 -0.00003 -0.00005 0.00012 -0.00002 -0.00005 -0.00004 0.00009 0.00007 0.00010 0.00014 0.00003 -0.00003 -0.00002 0.00013 0.00031 0.00028 0.00165 0.00183 0.00180 0.00005 -0.00001 0.00004 -0.00147 -0.00153 -0.00148 -0.00098 -0.00136 0.00058 0.00020 0.00013 -0.00086 -0.00017 -0.00009 -0.00012 0.00529 0.00377 0.00071 -0.00081 -0.00305 -0.00301 0.00125 0.00128 -0.00009 -0.00005 -0.00017 -0.00029 -0.00024 -0.00037 -0.00024 -0.00020 -0.00032 -0.00018 -0.00015 -0.00015 -0.00010 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00050 -0.00031 -0.00016 0.00004 0.00126 0.00054 0.00091 0.00018 0.00015 0.00011 -0.00004 -0.00008 -0.00032 0.00007 0.00018 0.00026 0.00004 0.00008 -0.00008 0.00032 0.00004 0.00035 0.00006 0.00022 0.00003 -0.00009 -0.00002 0.00006 -0.00004 -0.00018 -0.00004 0.00013 0.00007 -0.00003 -0.00003 0.00004 -0.00023 -0.00015 0.00028 0.00000 0.00041 0.00001 -0.00012 -0.00042 -0.00004 0.00011 -0.00005 -0.00006 0.00021 -0.00070 -0.00078 0.00005 -0.00021 0.00008 0.00019 -0.00006 -0.00006 0.00007 -0.00022 0.00012 0.00002 -0.00025 0.00027 0.00006 -0.00005 0.00020 0.00000 0.00008 -0.00014 -0.00007 -0.00012 0.00010 0.00017 -0.00014 0.00003 -0.00003 0.00002 -0.00026 0.00022 -0.00004 -0.00013 0.00019 0.00002 0.00005 -0.00015 0.00016 -0.00014 0.00001 0.00041 0.00022 0.00019 -0.00025 -0.00007 -0.00018 -0.00057 -0.00041 -0.00065 0.00049 0.00065 0.00040 0.00075 0.00113 0.00097 -0.00017 0.00021 0.00004 0.00018 -0.00051 0.00117 0.00048 0.00101 0.00097 -0.00010 -0.00269 -0.00106 0.00220 0.00391 -0.00340 -0.00169 -0.00314 -0.00475 0.00212 0.00051 -0.00022 0.00004 -0.00009 -0.00030 -0.00004 -0.00017 -0.00029 -0.00003 -0.00016 -0.00012 -0.00017 -0.00028 -0.00028 -0.00032 -0.00043 -0.00018 -0.00023 -0.00034 0.00007 0.00037 0.00071 0.00101 -0.00127 -0.00013 -0.00192 -0.00078 0.00017 0.00196 -0.00011 0.00168 -0.00035 0.00004 0.00022 0.00035 0.00007 0.00036 -0.00004 0.00034 0.00000 0.00023 0.00017 0.00019 0.00003 -0.00023 -0.00003 0.00004 -0.00002 -0.00023 0.00001 0.00012 0.00005 0.00000 -0.00001 0.00002 -0.00020 -0.00012 0.00028 0.00000 0.00032 -0.00007 -0.00053 -0.00073 -0.00007 0.00018 0.00021 -0.00017 0.00009 0.00003 -0.00061 0.00032 -0.00019 -0.00004 0.00026 -0.00015 0.00002 0.00011 -0.00018 0.00017 -0.00011 -0.00025 0.00031 0.00007 0.00009 0.00021 0.00000 -0.00001 -0.00016 -0.00011 -0.00013 0.00011 0.00017 -0.00010 0.00000 -0.00004 -0.00006 -0.00022 0.00023 -0.00003 -0.00011 0.00016 -0.00003 0.00017 -0.00016 0.00011 -0.00018 0.00010 0.00047 0.00032 0.00033 -0.00023 -0.00010 -0.00019 -0.00044 -0.00010 -0.00037 0.00213 0.00248 0.00220 0.00080 0.00113 0.00101 -0.00165 -0.00132 -0.00144 -0.00079 -0.00187 0.00175 0.00067 0.00114 0.00011 -0.00027 -0.00278 -0.00118 0.00749 0.00767 -0.00269 -0.00250 -0.00619 -0.00777 0.00337 0.00179 -0.00031 -0.00001 -0.00026 -0.00058 -0.00028 -0.00054 -0.00053 -0.00022 -0.00048 -0.00030 -0.00032 -0.00044 -0.00037 -0.00039 -0.00051 -0.00026 -0.00027 -0.00039 -0.00043 0.00006 0.00055 0.00105 -0.00001 0.00041 -0.00101 -0.00060 0.00032 0.00207 -0.00015 0.00160 3.47768 2.78639 2.77585 2.81766 2.80134 2.64791 2.59141 2.52737 2.61721 2.64204 2.62612 1.93883 1.93429 1.93446 2.90101 2.07772 2.10263 2.91315 2.10463 2.08683 2.08219 2.09847 2.10022 2.08352 2.67818 2.72862 2.67902 2.06233 1.90896 1.95105 2.11280 2.07590 2.11478 2.03936 2.12721 2.13444 2.02149 2.00758 2.00919 2.01438 1.92041 1.92389 1.89928 1.91942 1.90558 1.89485 1.90972 1.94105 1.90879 1.91221 1.89872 1.89282 1.93496 1.84167 1.91878 1.93555 1.91487 1.91694 1.95223 1.91591 1.84498 1.90738 1.92937 1.91310 2.12815 2.16958 1.98430 2.08046 2.13770 2.06435 1.98375 2.11016 2.18620 1.97679 2.16062 2.14562 -1.02843 -3.12520 1.09189 1.02921 -1.09116 3.13007 -0.97625 -3.09609 1.11094 2.72206 0.60222 -1.47394 0.96094 -1.15396 3.03912 -2.72429 1.44399 -0.64612 2.27502 -0.92156 -0.27138 2.81523 0.01795 -3.04380 0.01372 3.13217 -0.02791 -1.94992 1.92645 1.20224 -1.20458 -3.12832 0.03157 0.00335 -3.11994 1.00346 3.04334 -1.11915 3.12597 -1.11734 1.00336 -1.07989 0.95999 3.08068 -0.99383 1.13145 -3.04471 1.13845 -3.01946 -0.91243 -3.07822 -0.95295 1.15408 3.11506 -0.06666 0.02306 3.12452 -0.07296 -3.12479 3.01768 -0.03415 0.00619 3.12755 -3.09696 0.02439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000042 0.008610 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242572e-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 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 10 11 8 9 12 5 14 15 7 15 25 26 27 10 16 17 11 18 19 20 21 22 23 13 14 15 24 1.8405 1.4745 1.4688 1.4909 1.4824 1.401 1.3713 1.3372 1.385 1.398 1.3896 1.0259 1.0236 1.0238 1.5352 1.0995 1.1127 1.5417 1.1137 1.1042 1.1018 1.1105 1.1114 1.1025 1.4173 1.444 1.4175 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 10 8 8 9 5 4 7 7 15 6 6 26 3 3 3 10 10 16 3 3 3 11 11 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 13 12 12 15 1 1 4 5 5 6 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 9 12 12 14 15 15 25 25 26 27 27 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 13 14 14 15 24 24 4 12 12 6 13 13 109.3572 111.7909 121.085 118.9825 121.1721 116.8365 121.8682 122.3043 115.8177 115.0239 115.153 115.3974 110.0426 110.2331 108.8059 109.9832 109.1807 108.5602 109.4288 111.2043 109.3718 109.5762 108.7709 108.4465 110.8602 105.508 109.9379 110.8998 109.7229 109.8391 111.8617 109.7673 105.7 109.2905 110.5446 109.6151 121.9376 124.32 113.6787 119.2033 122.4875 118.2696 113.6623 120.8935 125.2693 113.2558 123.8044 122.9293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 14 5 5 4 4 15 15 25 25 7 7 25 25 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 14 14 3 3 13 13 12 12 24 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 5 14 14 15 15 7 7 7 7 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 8 20 21 9 22 23 10 16 17 10 16 17 11 18 19 11 18 19 13 14 13 14 15 1 12 6 13 26 27 26 27 5 13 5 13 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 15 24 15 24 1 4 1 4 5 6 5 -58.9519 -179.0789 62.5415 58.9825 -62.5131 179.3512 -55.9097 -177.3873 63.6734 155.8401 34.3626 -84.5767 55.0123 -66.1816 174.0713 -155.9961 82.8101 -36.9371 130.3945 -52.6942 -15.6491 161.2622 0.9632 -174.403 0.8018 179.6194 -1.5316 -112.1512 109.9376 69.0374 -68.8739 -178.8853 2.2542 -0.0013 -178.8618 57.512 174.3708 -64.1076 179.1385 -64.0026 57.5189 -61.8428 55.016 176.5376 -56.9245 64.8456 -174.4239 65.2498 -172.98 -52.2496 -176.3546 -54.5844 66.1461 178.5045 -3.8233 1.2897 178.962 -4.1796 -179.0606 172.9585 -1.9225 0.3365 179.0766 -177.4341 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171160 0.000000 3.035881 2.835076 0.000000 2.618751 6.510082 3.722152 0.000000 3.838374 7.034218 4.215721 1.286004 0.000000 5.827118 7.511268 4.995493 3.566330 2.372510 0.000000 6.721170 7.552018 5.328620 4.708722 3.605711 1.441599 0.000000 3.241578 2.442492 1.499462 4.436363 5.079523 5.952458 6.412187 0.000000 4.475999 2.450818 1.497424 4.883928 5.096724 5.274393 5.197755 2.465553 0.000000 4.062971 1.442510 2.451464 5.734912 6.456694 7.328497 7.642811 1.537392 2.880596 0.000000 5.080678 1.440841 2.449781 6.082535 6.473687 6.806626 6.687384 2.872117 1.540121 2.395299 0.000000 2.741123 4.234606 1.420874 2.440960 2.800547 3.758516 4.335858 2.473623 2.480705 3.750802 3.757101 0.000000 4.006088 5.062210 2.495675 2.771505 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AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273089 0.000000 3.208334 2.897894 0.000000 2.674178 6.584332 3.754143 0.000000 3.989473 7.178169 4.281591 1.371334 0.000000 5.899932 7.580957 4.927780 3.573219 2.317078 0.000000 6.845073 7.563454 5.235973 4.777548 3.633537 1.397986 0.000000 3.248004 2.478476 1.490855 4.465526 5.212811 6.084500 6.439214 0.000000 4.636879 2.494114 1.482368 4.935833 5.173532 5.206059 5.122919 2.461881 0.000000 4.062655 1.474470 2.479546 5.742730 6.555775 7.384832 7.633306 1.535165 2.887925 0.000000 5.217396 1.468798 2.468730 6.111540 6.530132 6.700891 6.590791 2.866629 1.541697 2.401478 0.000000 2.863849 4.297390 1.401023 2.470484 2.880903 3.739201 4.313886 2.518407 2.484533 3.766522 3.744584 0.000000 4.123024 5.160314 2.464263 2.793263 2.472253 2.466151 2.898632 3.687377 2.890667 4.925744 4.376661 1.417338 0.000000 1.840495 5.276698 2.515795 1.337248 2.359489 4.075693 5.018580 3.180630 3.825939 4.410089 4.887709 1.443987 2.395374 0.000000 4.520767 6.540613 3.742855 2.348086 1.384967 1.389590 2.436516 4.864526 4.297854 6.181644 5.760499 2.445152 1.417527 2.690379 0.000000 2.470637 3.427366 2.136639 4.031630 4.988101 6.241661 6.811451 1.099462 3.414512 2.172367 3.857325 2.681702 3.988300 2.808328 4.934687 0.000000 4.109419 2.742375 2.128426 4.948721 5.523049 6.137588 6.366796 1.112676 2.734456 2.171911 3.275696 2.988303 3.869384 3.786515 5.045769 1.796008 0.000000 5.339425 2.796788 2.152217 5.400551 5.483456 5.216311 4.950419 2.789342 1.113714 3.349623 2.183527 2.972526 3.083929 4.377329 4.472713 3.791726 2.595476 0.000000 4.979297 3.430582 2.121947 4.888902 4.931068 4.708404 4.531986 3.411784 1.104240 3.858752 2.166054 2.633346 2.649707 3.956989 3.949246 4.239274 3.753553 1.799438 0.000000 4.624825 2.063208 3.440933 6.472947 7.346923 8.247472 8.511548 2.185763 3.870544 1.101822 3.328497 4.648080 5.819579 5.168716 7.038379 2.550097 2.486964 4.142044 4.894643 0.000000 3.703804 2.126936 2.763365 5.673901 6.599188 7.617848 7.966286 2.177258 3.294973 1.110460 2.674232 3.928089 5.183018 4.354083 6.357937 2.494886 3.093212 4.025572 4.061890 1.810419 0.000000 4.968841 2.120548 2.752697 6.055853 6.573493 6.940635 6.948513 3.276987 2.178098 2.670352 1.111393 3.906426 4.651250 4.848285 5.939453 4.077540 3.965391 3.097433 2.459446 3.656766 2.459731 0.000000 6.302524 2.061405 3.428954 7.026673 7.307302 7.178667 6.860994 3.851167 2.187570 3.332212 1.102542 4.618132 5.013080 5.857767 6.397731 4.890080 4.063822 2.477636 2.549973 4.112664 3.662138 1.809281 0.000000 5.053187 5.020130 2.758621 3.881790 3.431478 2.697715 2.560331 3.989911 2.608895 5.092496 4.126499 2.204874 1.091335 3.421200 2.160040 4.533409 3.996307 2.538387 2.246721 5.991697 5.472285 4.563635 4.546363 0.000000 6.323203 8.512805 5.778218 3.776936 2.408619 1.025883 2.130654 6.885330 6.171908 8.223995 7.655806 4.500488 3.355837 4.562773 2.055500 6.923950 6.962311 6.214271 5.675988 9.066016 8.409537 7.841493 8.169876 3.708463 0.000000 7.471345 7.979185 5.773921 5.395726 4.243193 2.052465 1.023567 6.841606 5.627405 8.081345 7.109272 4.910744 3.523541 5.640703 3.107340 7.226167 6.607995 5.264771 5.159509 8.884377 8.527388 7.589669 7.326592 3.092633 2.587903 0.000000 7.408318 7.995514 5.769342 5.373329 4.227200 2.054066 1.023794 7.078209 5.511952 8.163152 6.886860 4.909265 3.523983 5.621897 3.096093 7.499272 7.088858 5.428928 4.752494 9.101263 8.418565 7.155836 7.067776 3.124858 2.588902 1.730531 0.000000 0.7415859 0.3591843 0.2517667 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6344 LenP2D= 21003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.86981983335 -1119.89601485692 -0.026195023564 -1119.99242638226 -0.096411525345 -1119.99349015106 -0.001063768795 -1120.03050068163 -0.037010530578 -1120.03259631154 -0.002095629906 -1120.03272069070 -0.000124379161 -1120.03281148966 -0.000090798962 -1120.03281454845 -0.000003058789 -1120.03293213196 -0.000117583505 -1120.03293217373 -0.000000041771 -1120.03293230657 -0.000000132843 -1120.03293247126 -0.000000164688 -1120.03293248521 -0.000000013953 -1120.03293248832 -0.000000003108 -1120.03293248837 -0.000000000051 -1120.03293248838 -0.000000000014 -1120.03293248844 -0.000000000053 -1120.03293249 18 1.116221400848e+03 -4.880582748479e+03 1.520473412595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28023034e-01 -2.25483165e+00 -8.42269749e-02 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 17 8 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 -0.027436173 0.039085615 0.003593029 -0.014933612 -0.012057751 0.005084227 0.007758288 -0.015372284 0.006192982 -0.043623035 0.046081736 0.007076962 0.053329482 -0.049894311 -0.008732512 -0.005664801 0.032806997 -0.004703084 0.000511283 -0.022069728 -0.007635204 -0.004697989 0.010921973 0.001228501 0.001239043 0.006720280 -0.008839649 -0.002541811 0.000804984 0.012015489 0.000347602 -0.010157641 -0.002993030 -0.011001046 0.009712434 -0.005161838 0.004123222 -0.008127936 -0.004890649 0.031218075 -0.036660181 -0.000680347 0.014814170 0.002862127 0.014174315 -0.000727615 -0.002958390 -0.005028740 0.000005821 -0.001913618 -0.003059565 -0.001214097 -0.000268706 0.002429874 -0.001954773 0.001570078 0.003653990 0.003589647 0.006070970 0.001759903 0.003094373 0.005177608 0.000529807 0.004005471 0.001774504 -0.004368901 0.005125330 0.000779151 -0.005571353 -0.003916021 -0.003788774 -0.000901284 -0.010505755 0.000334162 0.005723130 -0.004911450 -0.000824215 0.001012477 0.003966368 -0.000609083 -0.001908530 0.053329482 0.015027782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.06599789952 -1120.06653285976 -0.000534960242 -1120.06653534118 -0.000002481426 -1120.06653771834 -0.000002377154 -1120.06653920288 -0.000001484538 -1120.06663106383 -0.000091860951 -1120.06663121003 -0.000000146202 -1120.06663100054 0.000000209491 -1120.06663131460 -0.000000314059 -1120.06663131903 -0.000000004437 -1120.06663131992 -0.000000000885 -1120.06663131992 0.000000000004 -1120.06663131993 -0.000000000018 -1120.06663132 13 1.115746315924e+03 -4.857830246582e+03 1.509670339577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00580 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 0.74384 1.22400 0.97486 1.00993 1.09195 0.91305 1.79574 1.78942 1.80207 0.22774 0.22847 0.22782 0.83474 0.75203 0.90960 0.81680 0.71911 0.97395 1.13243 0.85934 0.95059 0.90212 1.18444 1.10482 1.11099 0.40379 0.30422 0.29074 1.15917 0.83106 0.81277 0.75080 0.95068 1.06797 1.05089 0.09717 0.21074 0.23732 1.15996 0.83007 0.90657 0.76514 0.90856 1.10272 0.84281 -0.01998 0.23066 0.26863 1.15999 0.83003 0.90630 0.79854 1.06373 0.87369 0.90434 0.27398 0.04489 0.28887 1.15904 0.83134 0.81451 0.70882 0.98043 0.89791 1.23364 0.20573 0.08411 0.45700 1.15920 0.83139 0.82678 0.74225 1.28477 0.83605 0.96554 0.58929 0.13445 0.19511 1.17430 0.81417 0.73379 0.63218 0.84430 0.96774 0.83064 0.05931 0.20921 0.11498 1.17430 0.81420 0.73381 0.62829 0.90570 0.82772 0.90997 0.08757 0.12590 0.16956 1.17440 0.81416 0.74607 0.60399 0.89607 0.78057 0.91257 0.11515 0.09607 0.16663 1.17440 0.81413 0.74271 0.62569 0.81866 0.96177 0.80868 0.07369 0.19352 0.10559 1.17440 0.81410 0.76790 0.26459 0.85969 0.91025 0.80033 -0.10193 -0.21145 0.17706 1.17424 0.81414 0.74553 0.52155 0.88826 0.93456 0.83611 0.03093 0.19137 0.26987 1.17435 0.81408 0.73888 0.68291 0.85063 0.81294 0.88356 0.07178 0.12066 0.25543 1.17444 0.81399 0.78110 0.26740 0.89994 0.85879 0.78572 0.08079 -0.03995 0.18569 0.50840 0.24832 0.51075 0.26684 0.51030 0.27129 0.51244 0.25428 0.51491 0.26461 0.51124 0.28107 0.51152 0.28989 0.51504 0.26273 0.50817 0.20202 0.48847 0.19441 0.49725 0.19871 0.49714 0.19940 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 Cl O 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 -0.035135 -0.243477 -0.168561 0.004866 -0.144373 -0.372542 -0.564822 -0.380621 -0.377015 -0.305677 -0.318825 0.545077 -0.406575 -0.405218 0.192092 0.243282 0.222417 0.218410 0.233282 0.220483 0.207683 0.198592 0.222230 0.289810 0.317116 0.304035 0.303465 0.00000 1.88317679e-01 -2.53321928e+00 -6.25407360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4787 -6.4388 -1.5896 6.6494 -93.9319 -96.3527 -90.8060 -23.4702 -5.4121 2.1869 -0.2350 -2.6558 2.8909 -23.4702 -5.4121 2.1869 122.5506 -104.9761 -43.0911 19.8159 -64.1873 -30.5880 -2.1008 -24.6372 -27.5019 -6.2609 -3451.7673 -1495.9317 -338.8157 -322.4679 -33.5270 -73.1816 -206.4835 32.4120 -193.9731 -737.9089 -577.6353 -298.8492 -20.9778 -1.6021 5.6718 0 -1120.0666313 6.371E-9 7.61E-5 -0.1747365,-1.9745417,2.1492782,-17.4495543,-4.0237911,1.6259109 C01 [X(C8H12Cl1N5O1)] 0.1883177 -2.5332193 -0.6254074 @ 0.000059078 0.000002596 -0.000019898 0.000001889 0.000014414 0.000014042 -0.000059812 0.000062648 -0.000086023 0.000160963 0.000051101 -0.000006659 -0.000006281 -0.000003278 0.000082509 -0.000056125 0.000220755 -0.000138511 -0.000093543 -0.000322599 -0.000064734 -0.000021943 -0.000043160 0.000098049 0.000009694 -0.000012747 0.000024655 -0.000009029 -0.000002326 0.000035392 0.000037746 -0.000026019 -0.000023783 0.000143880 -0.000095805 0.000030020 -0.000168409 0.000015099 -0.000052464 -0.000272194 -0.000031390 0.000008365 0.000178008 0.000001992 0.000102985 -0.000012347 -0.000004246 0.000015215 -0.000016903 -0.000001284 -0.000016702 -0.000029554 0.000007530 -0.000018387 0.000052610 0.000008905 -0.000032660 -0.000008595 0.000016852 0.000022534 0.000007228 0.000002367 0.000020555 0.000016283 0.000005297 -0.000004425 0.000012131 0.000000820 -0.000031650 -0.000053407 0.000005172 -0.000007158 0.000079927 -0.000002449 0.000014659 0.000006855 0.000047868 0.000011751 0.000041850 0.000081885 0.000022322 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216108 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5714999999999 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17913.inp" -scrdir="/scratch/" chk=000216108-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216108 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 35 16 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 15.9949146 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 0 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 (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| 0.000310 0.000082 0.018953 0.007642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.283247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.3468804600 182 420 182 60 60 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 27 27 27 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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273089 0.000000 3.208334 2.897895 0.000000 2.674179 6.584332 3.754143 0.000000 3.989474 7.178170 4.281591 1.371334 0.000000 5.899933 7.580956 4.927779 3.573220 2.317078 0.000000 6.845074 7.563454 5.235973 4.777549 3.633538 1.397986 0.000000 3.248004 2.478477 1.490855 4.465526 5.212810 6.084499 6.439215 0.000000 4.636880 2.494114 1.482369 4.935834 5.173532 5.206059 5.122920 2.461881 0.000000 4.062656 1.474470 2.479546 5.742730 6.555775 7.384832 7.633307 1.535165 2.887926 0.000000 5.217397 1.468797 2.468731 6.111540 6.530133 6.700891 6.590791 2.866629 1.541697 2.401479 0.000000 2.863850 4.297390 1.401023 2.470484 2.880904 3.739201 4.313886 2.518406 2.484534 3.766523 3.744585 0.000000 4.123024 5.160314 2.464263 2.793263 2.472253 2.466151 2.898632 3.687376 2.890667 4.925745 4.376662 1.417338 0.000000 1.840496 5.276698 2.515794 1.337248 2.359489 4.075692 5.018580 3.180629 3.825939 4.410089 4.887709 1.443987 2.395374 0.000000 4.520768 6.540613 3.742854 2.348087 1.384968 1.389589 2.436516 4.864525 4.297854 6.181644 5.760499 2.445151 1.417526 2.690379 0.000000 2.470637 3.427367 2.136639 4.031630 4.988101 6.241661 6.811451 1.099462 3.414513 2.172368 3.857326 2.681703 3.988301 2.808328 4.934687 0.000000 4.109420 2.742376 2.128425 4.948721 5.523049 6.137587 6.366796 1.112677 2.734456 2.171911 3.275696 2.988303 3.869383 3.786515 5.045768 1.796009 0.000000 5.339425 2.796788 2.152218 5.400551 5.483456 5.216311 4.950419 2.789343 1.113714 3.349624 2.183528 2.972527 3.083929 4.377329 4.472713 3.791726 2.595476 0.000000 4.979298 3.430582 2.121948 4.888902 4.931069 4.708403 4.531986 3.411784 1.104240 3.858753 2.166055 2.633346 2.649707 3.956989 3.949246 4.239274 3.753553 1.799438 0.000000 4.624825 2.063208 3.440934 6.472948 7.346923 8.247472 8.511548 2.185764 3.870544 1.101822 3.328497 4.648081 5.819580 5.168717 7.038379 2.550097 2.486964 4.142044 4.894643 0.000000 3.703804 2.126935 2.763365 5.673901 6.599189 7.617848 7.966286 2.177258 3.294973 1.110460 2.674232 3.928089 5.183018 4.354083 6.357936 2.494886 3.093212 4.025572 4.061890 1.810420 0.000000 4.968842 2.120549 2.752698 6.055853 6.573494 6.940635 6.948514 3.276988 2.178099 2.670352 1.111393 3.906427 4.651251 4.848286 5.939453 4.077540 3.965392 3.097433 2.459447 3.656766 2.459731 0.000000 6.302525 2.061404 3.428955 7.026673 7.307303 7.178666 6.860993 3.851167 2.187570 3.332213 1.102542 4.618132 5.013080 5.857767 6.397731 4.890080 4.063821 2.477636 2.549972 4.112664 3.662138 1.809282 0.000000 5.053188 5.020130 2.758620 3.881790 3.431479 2.697714 2.560331 3.989910 2.608895 5.092496 4.126499 2.204874 1.091335 3.421199 2.160040 4.533409 3.996306 2.538387 2.246720 5.991697 5.472284 4.563635 4.546363 0.000000 6.323203 8.512805 5.778218 3.776936 2.408618 1.025883 2.130654 6.885330 6.171908 8.223995 7.655806 4.500488 3.355837 4.562772 2.055499 6.923950 6.962310 6.214271 5.675988 9.066016 8.409537 7.841493 8.169876 3.708463 0.000000 7.471345 7.979184 5.773920 5.395726 4.243193 2.052465 1.023567 6.841605 5.627404 8.081344 7.109272 4.910743 3.523540 5.640702 3.107340 7.226166 6.607994 5.264770 5.159508 8.884376 8.527387 7.589669 7.326591 3.092632 2.587903 0.000000 7.408319 7.995514 5.769343 5.373330 4.227200 2.054066 1.023794 7.078209 5.511952 8.163153 6.886860 4.909265 3.523983 5.621897 3.096093 7.499273 7.088858 5.428929 4.752495 9.101263 8.418565 7.155836 7.067776 3.124858 2.588902 1.730532 0.000000 C8H12ClN5O 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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,13,12,15,14,1,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:27ClONN2N2NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s3;s3;s2s8;s2s9;s3;s12;s1s4s12;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s13;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7415857 0.3591843 0.2517666 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= 7021 NPrTT= 35330 LenC2= 6344 LenP2D= 21003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.90732123547 -1119.92924034453 -0.021919109065 -1120.01225030844 -0.083009963903 -1119.69176118853 0.320489119906 -1120.03106034312 -0.339299154586 -1120.06562273192 -0.034562388798 -1120.06647644897 -0.000853717058 -1120.06653050697 -0.000054057999 -1120.06653625572 -0.000005748747 -1120.06653787246 -0.000001616743 -1120.06656323580 -0.000025363340 -1120.06656332279 -0.000000086990 -1120.06656323451 0.000000088278 -1120.06656338046 -0.000000145941 -1120.06656339309 -0.000000012632 -1120.06656339354 -0.000000000451 -1120.06656339361 -0.000000000073 -1120.06656339358 0.000000000026 -1120.06656339 18 1.115746576170e+03 -4.857830565685e+03 1.509670545661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 4.54D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 2.38D+02 2.56D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 1.05D+00 1.99D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 5.31D-04 2.33D-03. 58 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 1.18D-07 3.38D-05. 8 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 1.43D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 2.37D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.712 -14.187 148.468 -1.156 -0.039 80.469 365.965 -23.527 279.859 -2.690 -5.085 129.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359S 2017-11-23T00:19:02.000+01:00 -100.69909 -18.77062 -14.05355 -14.03905 -14.03703 -14.03374 -14.02013 -9.98416 -9.98222 -9.98004 -9.95448 -9.94987 -9.94728 -9.94053 -9.92063 -9.17804 -7.00383 -6.99026 -6.98963 -0.94681 -0.94460 -0.91736 -0.88139 -0.79922 -0.76495 -0.73540 -0.71701 -0.69280 -0.65862 -0.61138 -0.59291 -0.57044 -0.53443 -0.51424 -0.50200 -0.48800 -0.46801 -0.44777 -0.43661 -0.43583 -0.42815 -0.42018 -0.40154 -0.38901 -0.38379 -0.36986 -0.36595 -0.33720 -0.32897 -0.32296 -0.28884 -0.27643 -0.26983 -0.26517 -0.25696 -0.22896 -0.21968 -0.19895 -0.19343 -0.18520 -0.07336 -0.04201 -0.01800 0.03761 0.03921 0.06700 0.06961 0.07929 0.08571 0.09517 0.10370 0.12028 0.12552 0.13236 0.13426 0.14205 0.15682 0.15962 0.16633 0.16968 0.17930 0.18977 0.19297 0.19496 0.20194 0.21648 0.22692 0.24681 0.25077 0.26515 0.28193 0.29020 0.29297 0.29962 0.31327 0.32806 0.34392 0.34655 0.35407 0.35667 0.36547 0.37363 0.38233 0.39120 0.41039 0.41645 0.42082 0.44092 0.45012 0.45519 0.46788 0.47433 0.49231 0.49495 0.52673 0.54513 0.55586 0.56528 0.57343 0.58694 0.59607 0.61244 0.63357 0.65076 0.67244 0.67949 0.70029 0.70717 0.74820 0.76491 0.78532 0.83047 0.83514 0.86747 0.87993 0.88465 0.89797 0.91862 0.92228 0.93770 0.95132 0.95458 0.99183 1.01221 1.03608 1.04380 1.06712 1.08522 1.10342 1.11269 1.13391 1.15187 1.15350 1.19158 1.23788 1.27993 1.34121 1.35934 1.43338 1.48830 1.49811 1.56250 1.69641 5.89521 5.91880 5.94817 8.83587 22.28827 22.47439 22.52511 22.54656 22.58968 22.61105 22.63821 22.71649 31.38346 31.45092 31.48993 31.54507 31.56728 41.51150 217.73860 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 Cl O 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 -0.035089 -0.243508 -0.168454 0.004892 -0.144389 -0.372590 -0.564782 -0.380595 -0.377038 -0.305611 -0.318757 0.544999 -0.406512 -0.405331 0.192123 0.243278 0.222396 0.218395 0.233261 0.220473 0.207641 0.198568 0.222222 0.289801 0.317120 0.304037 0.303451 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 Cl O N N N N N C C C C C C C C -0.035089 -0.243508 -0.168454 0.004892 -0.144389 -0.055470 0.042706 0.085079 0.074618 0.122503 0.102033 0.544999 -0.116711 -0.405331 0.192123 0.00000 5.03442747e-01 -2.56353209e+00 1.34487883e-01 1.92712489e+02 -1.41872849e+01 1.48467648e+02 -1.15635286e+00 -3.93555497e-02 8.04692106e+01 -9.3532 -0.0017 0.0004 0.0007 1.8541 5.9575 49.9569 57.7996 62.9053 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 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 49.8653 57.7747 62.8736 111.4050 132.4367 164.8371 203.9551 238.1363 264.0789 269.5328 285.5015 333.0887 338.8601 347.9618 392.1751 456.3635 463.0441 480.0262 502.4651 523.2066 549.1579 601.9485 605.5321 655.5054 663.8868 686.3605 723.3989 798.3491 836.2549 851.6774 876.2136 915.2324 966.4369 1009.6891 1021.3978 1048.3115 1058.5340 1079.8721 1098.2892 1103.4486 1157.6878 1170.5645 1196.0859 1234.7790 1237.7224 1240.0677 1259.9687 1276.7287 1295.7897 1335.7886 1337.1150 1344.7791 1366.4514 1376.9496 1429.8935 1444.6128 1448.8006 1451.5065 1457.7457 1480.1976 1507.8517 1577.9633 1672.2479 2924.7379 2938.5727 2957.2043 2970.5565 3055.8845 3082.4533 3092.8564 3105.3681 3183.0239 3447.1050 3471.7808 3575.7418 5.6155 3.3787 6.1059 4.3024 5.6283 4.3819 4.2300 3.6638 3.2999 4.6165 2.9260 4.7192 1.5131 5.2464 1.9470 2.9953 4.3189 3.6878 4.5942 2.8061 2.2105 1.1435 2.6491 7.4076 5.0485 5.1297 4.6787 4.4782 1.7889 3.8772 1.5628 2.3775 4.1915 3.1988 2.3719 2.4972 2.7798 4.1691 3.8671 2.2073 4.7744 3.1578 1.1063 1.8832 1.1917 2.5562 1.4578 1.2996 1.7026 1.6233 1.4881 1.2699 1.4336 1.4294 4.0568 1.0933 1.1444 1.1104 1.1352 3.8513 2.1743 4.9814 1.1717 1.0682 1.0712 1.0662 1.0662 1.0932 1.0971 1.0986 1.0906 1.0910 1.0414 1.0751 1.1053 0.0082 0.0066 0.0142 0.0315 0.0582 0.0701 0.1037 0.1224 0.1356 0.1976 0.1405 0.3085 0.1024 0.3743 0.1764 0.3676 0.5456 0.5007 0.6834 0.4526 0.3928 0.2441 0.5723 1.8753 1.3110 1.4238 1.4425 1.6817 0.7371 1.6570 0.7069 1.1733 2.3066 1.9214 1.4579 1.6169 1.8352 2.8645 2.7483 1.5835 3.7701 2.5493 0.9325 1.6917 1.0756 2.3160 1.3635 1.2481 1.6844 1.7066 1.5675 1.3531 1.5772 1.5967 4.8869 1.3443 1.4153 1.3784 1.4213 4.9717 2.9127 7.3079 1.9305 5.3835 5.4498 5.4937 5.5432 6.0148 6.1417 6.1917 6.1966 6.5128 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