Gaussian 09 GINC-KIMIK2074 CBGUSER 000291900 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.54349999999994 0 1 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24887.inp" -scrdir="/scratch/" chk=000291900.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291900 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 9 10 12 7 10 6 7 10 9 14 15 8 11 16 17 18 19 20 21 22 13 23 24 25 26 27 1.7885 1.3756 1.4705 1.2086 1.214 1.4962 1.4572 1.4115 1.5293 1.1192 1.1158 1.5025 1.5215 1.1158 1.1164 1.1065 1.1079 1.0965 1.0988 1.0986 1.5118 1.1045 1.1066 1.0975 1.0976 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 5 5 5 9 9 14 3 3 5 7 7 7 11 11 16 1 1 1 6 6 18 2 2 4 8 8 8 20 20 21 2 2 2 13 13 23 12 12 12 25 25 26 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 10 10 9 14 15 14 15 15 5 8 8 11 16 17 16 17 17 6 18 19 18 19 19 4 5 5 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 116.5958 117.6613 118.6594 123.6659 110.1996 108.7587 109.2313 110.5168 110.7451 107.3177 116.2238 126.8848 116.8905 111.1732 110.3384 110.1688 110.7635 110.7445 103.3992 107.78 108.0168 107.9394 112.1817 111.8245 108.9346 123.7451 109.9977 126.2554 111.0532 111.6688 111.7075 107.7714 107.8046 106.6073 109.9982 108.5044 99.8341 112.9442 113.5518 111.1306 111.3798 111.8495 111.3052 107.5568 107.2128 107.2967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 14 14 14 15 15 15 3 3 3 5 5 5 7 7 7 16 16 16 17 17 17 2 2 2 23 23 23 24 24 24 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 5 13 23 24 9 14 15 9 14 15 3 8 3 8 2 4 2 4 1 18 19 1 18 19 1 18 19 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 -0.7139 179.7483 -76.2964 47.7088 164.0574 98.6664 -22.6226 -139.4578 -80.0502 158.6607 41.8255 -0.1322 179.5386 178.5147 -1.8144 0.6655 -178.858 -177.9688 2.5077 178.7152 -62.5002 60.2349 -61.0498 57.7348 -179.5301 57.7406 176.5252 -60.7397 -0.0635 -123.3638 123.0931 -179.6943 57.0053 -56.5377 179.8248 59.5027 -59.7846 -57.1186 -177.4407 63.272 56.999 -63.3231 177.3896 -171.5604 -51.1632 68.8503 67.0523 -172.5505 -52.537 -60.6502 59.747 179.7605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 6105 NPrTT= 30204 LenC2= 5612 LenP2D= 18503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.49D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00408 0.00461 0.00484 0.00651 0.00740 0.00885 0.00939 0.01368 0.01983 0.02645 0.04166 0.04381 0.04803 0.05075 0.05303 0.05445 0.05573 0.05599 0.05649 0.05693 0.05864 0.05878 0.06749 0.09023 0.09507 0.11725 0.12496 0.12959 0.13759 0.15520 0.15880 0.15986 0.16000 0.16001 0.16009 0.16012 0.16105 0.19588 0.21078 0.21855 0.22166 0.22991 0.23934 0.24901 0.25059 0.25458 0.26989 0.29421 0.30386 0.31026 0.31110 0.31573 0.31783 0.31945 0.32082 0.32227 0.32797 0.32926 0.32946 0.33180 0.33370 0.33729 0.33827 0.33872 0.33909 0.33971 0.34051 0.36880 0.38273 0.43938 0.53187 0.70511 0.85192 0.97736 RFO step: Lambda=-1.79923030D-06. 1 2 3 0.00213776 0.00000703 0.00000000 0.00000380 0.00000072 0.00000072 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 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 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 3.56566 2.64221 2.83100 2.38052 2.37108 2.82610 2.73304 2.66855 2.89982 2.07980 2.07626 2.87854 2.90722 2.09031 2.08993 2.07691 2.07693 2.08716 2.08471 2.08470 2.89088 2.08556 2.08139 2.08964 2.08571 2.08401 2.01808 2.02632 2.09184 2.16457 1.92603 1.87327 1.90143 1.91337 1.92627 1.92276 2.05454 2.13991 2.08868 1.95006 1.90384 1.90339 1.94293 1.94533 1.81296 1.89609 1.84772 1.84367 1.95755 1.95791 1.95287 2.15447 1.91969 2.20902 1.91511 1.94275 1.94291 1.89521 1.89534 1.87100 1.93425 1.89208 1.79942 1.94668 1.95913 1.92602 1.91113 1.93760 1.93633 1.88556 1.88597 1.90581 -0.00743 3.12937 -1.49968 0.64217 2.68398 1.59926 -0.48486 -2.56651 -1.51118 2.68789 0.60623 -0.04338 3.08712 3.06561 -0.08707 0.04408 -3.10249 -3.06376 0.07286 3.11952 -1.12734 1.08794 -1.10401 0.93231 -3.13559 1.01694 3.05326 -1.01465 0.01768 -2.13794 2.17604 -3.11226 1.01531 -0.95390 -3.13971 1.04517 -1.04115 -1.00635 -3.10465 1.09221 1.00897 -1.08933 3.10753 -3.05171 -0.97125 1.15129 1.12164 -3.08109 -0.95855 -1.05013 1.03033 -3.13031 -0.00006 0.00009 0.00015 0.00004 0.00014 0.00001 0.00017 0.00009 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00017 0.00013 0.00000 -0.00012 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00018 -0.00002 -0.00016 -0.00001 0.00003 -0.00005 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00012 -0.00002 -0.00010 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00006 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00012 0.00020 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00014 0.00006 -0.00014 0.00006 -0.00017 0.00017 -0.00017 0.00017 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00011 0.00012 0.00012 -0.00011 -0.00010 -0.00010 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00010 0.00016 0.00004 -0.00003 -0.00003 0.00008 0.00008 -0.00047 0.00000 0.00014 0.00026 -0.00026 -0.00007 0.00010 0.00014 0.00002 0.00001 -0.00013 -0.00015 -0.00013 -0.00006 -0.00004 0.00010 -0.00004 -0.00015 -0.00017 0.00049 0.00077 -0.00055 -0.00020 -0.00018 0.00028 0.00007 -0.00012 -0.00007 0.00004 0.00015 -0.00032 0.00019 -0.00023 0.00016 -0.00014 0.00010 -0.00004 0.00017 -0.00014 0.00006 0.00002 0.00000 0.00004 0.00002 -0.00013 0.00015 -0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00003 0.00003 0.00008 0.00014 -0.00031 0.00006 -0.00010 0.00011 -0.00011 0.00009 -0.00003 -0.00011 0.00010 0.00006 -0.00084 0.00041 0.00126 0.00148 0.00151 -0.00095 -0.00087 -0.00111 -0.00135 -0.00127 -0.00151 -0.00219 0.00221 -0.00177 0.00262 -0.00190 -0.00060 -0.00235 -0.00105 -0.00010 -0.00011 -0.00005 0.00006 0.00004 0.00010 -0.00002 -0.00003 0.00003 0.00117 0.00108 0.00086 -0.00345 -0.00354 -0.00376 -0.00028 -0.00028 -0.00029 -0.00016 -0.00017 -0.00018 0.00009 0.00009 0.00008 0.00112 0.00097 0.00109 0.00084 0.00070 0.00081 0.00073 0.00058 0.00070 0.00015 -0.00041 0.00000 0.00002 0.00004 -0.00014 -0.00006 0.00124 -0.00007 -0.00032 -0.00059 0.00061 0.00013 -0.00016 -0.00040 -0.00004 -0.00004 0.00033 0.00040 0.00033 0.00012 0.00010 -0.00024 0.00008 0.00040 0.00045 -0.00094 -0.00160 0.00126 0.00030 0.00053 -0.00062 -0.00015 0.00027 0.00009 -0.00015 -0.00003 0.00084 -0.00077 0.00054 -0.00023 0.00008 -0.00034 0.00024 -0.00035 0.00037 -0.00016 -0.00002 -0.00005 -0.00008 -0.00004 0.00064 -0.00051 -0.00011 -0.00007 0.00009 0.00002 -0.00004 0.00007 -0.00007 -0.00039 -0.00019 0.00098 -0.00018 0.00019 -0.00034 0.00025 -0.00014 0.00007 0.00032 -0.00029 -0.00020 -0.00041 0.00374 -0.00348 -0.00409 -0.00408 0.00092 0.00067 0.00128 0.00249 0.00224 0.00285 -0.00428 -0.00053 -0.00591 -0.00216 0.00088 0.00519 0.00261 0.00693 0.00033 0.00034 0.00017 0.00005 0.00006 -0.00010 0.00011 0.00012 -0.00005 0.00541 0.00564 0.00614 0.00148 0.00171 0.00221 0.00063 0.00066 0.00068 0.00047 0.00050 0.00052 -0.00003 0.00000 0.00002 -0.00334 -0.00287 -0.00317 -0.00270 -0.00223 -0.00253 -0.00225 -0.00178 -0.00209 0.00004 -0.00025 0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00078 -0.00007 -0.00019 -0.00032 0.00035 0.00005 -0.00006 -0.00025 -0.00002 -0.00003 0.00020 0.00025 0.00020 0.00006 0.00006 -0.00014 0.00004 0.00025 0.00028 -0.00045 -0.00083 0.00070 0.00010 0.00035 -0.00034 -0.00008 0.00015 0.00002 -0.00011 0.00012 0.00052 -0.00058 0.00030 -0.00007 -0.00006 -0.00024 0.00020 -0.00018 0.00023 -0.00010 -0.00001 -0.00004 -0.00005 -0.00002 0.00050 -0.00036 -0.00013 -0.00005 0.00004 0.00003 -0.00002 0.00004 -0.00004 -0.00031 -0.00005 0.00067 -0.00012 0.00010 -0.00024 0.00014 -0.00006 0.00003 0.00022 -0.00020 -0.00014 -0.00125 0.00416 -0.00222 -0.00261 -0.00257 -0.00003 -0.00020 0.00016 0.00114 0.00097 0.00133 -0.00647 0.00168 -0.00768 0.00046 -0.00102 0.00459 0.00026 0.00588 0.00023 0.00022 0.00012 0.00011 0.00010 0.00000 0.00009 0.00008 -0.00002 0.00658 0.00673 0.00701 -0.00197 -0.00183 -0.00155 0.00035 0.00038 0.00039 0.00030 0.00033 0.00034 0.00006 0.00009 0.00010 -0.00222 -0.00190 -0.00209 -0.00186 -0.00153 -0.00172 -0.00153 -0.00120 -0.00139 3.56570 2.64196 2.83104 2.38051 2.37108 2.82604 2.73305 2.66933 2.89975 2.07961 2.07594 2.87889 2.90727 2.09024 2.08968 2.07689 2.07690 2.08735 2.08496 2.08490 2.89094 2.08562 2.08125 2.08968 2.08596 2.08429 2.01763 2.02548 2.09254 2.16467 1.92638 1.87293 1.90135 1.91351 1.92629 1.92266 2.05465 2.14042 2.08810 1.95037 1.90377 1.90333 1.94269 1.94553 1.81278 1.89632 1.84761 1.84367 1.95750 1.95787 1.95285 2.15497 1.91933 2.20889 1.91506 1.94279 1.94294 1.89519 1.89538 1.87096 1.93394 1.89202 1.80009 1.94656 1.95923 1.92578 1.91128 1.93755 1.93636 1.88578 1.88578 1.90568 -0.00868 3.13353 -1.50190 0.63956 2.68141 1.59923 -0.48506 -2.56635 -1.51004 2.68886 0.60757 -0.04985 3.08880 3.05793 -0.08661 0.04306 -3.09790 -3.06349 0.07873 3.11975 -1.12712 1.08806 -1.10390 0.93242 -3.13559 1.01702 3.05334 -1.01467 0.02426 -2.13121 2.18304 -3.11423 1.01348 -0.95545 -3.13936 1.04555 -1.04077 -1.00605 -3.10432 1.09255 1.00903 -1.08924 3.10762 -3.05393 -0.97315 1.14920 1.11978 -3.08262 -0.96027 -1.05165 1.02913 -3.13170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000068 0.008538 0.002136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.110250e-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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 9 10 12 7 10 6 7 10 9 14 15 8 11 16 17 18 19 20 21 22 13 23 24 25 26 27 1.8869 1.3982 1.4981 1.2597 1.2547 1.4955 1.4463 1.4121 1.5345 1.1006 1.0987 1.5233 1.5384 1.1061 1.1059 1.0991 1.0991 1.1045 1.1032 1.1032 1.5298 1.1036 1.1014 1.1058 1.1037 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 10 6 6 7 5 5 5 9 9 14 3 3 5 7 7 7 11 11 16 1 1 1 6 6 18 2 2 4 8 8 8 20 20 21 2 2 2 13 13 23 12 12 12 25 25 26 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 10 10 9 14 15 14 15 15 5 8 8 11 16 17 16 17 17 6 18 19 18 19 19 4 5 5 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 115.6272 116.0995 119.8538 124.0206 110.3532 107.3305 108.9441 109.6279 110.3671 110.1661 117.7163 122.6077 119.6728 111.7304 109.0822 109.0562 111.3214 111.4591 103.8752 108.6381 105.8663 105.6347 112.1591 112.1802 111.8911 123.442 109.9899 126.5674 109.7274 111.3113 111.3205 108.5878 108.5949 107.2003 110.8242 108.408 103.0991 111.5367 112.2499 110.3527 109.5 111.0165 110.9434 108.0345 108.0583 109.1951 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 12 12 10 10 10 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 14 14 14 15 15 15 3 3 3 5 5 5 7 7 7 16 16 16 17 17 17 2 2 2 23 23 23 24 24 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 10 10 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 5 13 23 24 9 14 15 9 14 15 3 8 3 8 2 4 2 4 1 18 19 1 18 19 1 18 19 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 -0.4258 179.2998 -85.9251 36.7939 153.7809 91.6311 -27.7803 -147.0503 -86.5841 154.0045 34.7345 -2.4856 176.879 175.6467 -4.9887 2.5256 -177.7595 -175.5404 4.1744 178.7353 -64.5919 62.3342 -63.2552 53.4176 -179.6563 58.2661 174.9389 -58.135 1.0131 -122.4947 124.6778 -178.3192 58.1731 -54.6545 -179.8923 59.884 -59.6538 -57.6597 -177.8835 62.5788 57.8098 -62.414 178.0483 -174.8501 -55.6486 65.9642 64.265 -176.5335 -54.9207 -60.1678 59.0337 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 193.54349999999994 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306095 0.000000 4.725907 4.542026 0.000000 5.956952 2.284994 4.136710 0.000000 4.046391 2.283104 2.267276 2.343705 0.000000 2.684798 2.599665 2.696671 3.654858 1.496243 0.000000 4.927392 3.675584 1.208577 2.946945 1.457208 2.527176 0.000000 6.323503 4.284110 2.428587 2.686467 2.522208 3.888499 1.502512 0.000000 1.788530 3.043640 3.482337 4.315540 2.481487 1.529320 3.402701 4.681956 0.000000 4.780176 1.375554 3.577106 1.213993 1.411525 2.501394 2.529095 2.924195 3.205721 0.000000 7.307561 5.779676 2.814019 4.172226 3.839290 5.019998 2.494784 1.521510 5.764509 4.433423 0.000000 5.485104 1.470518 5.911294 2.725477 3.648283 4.063086 4.937252 5.244636 4.347382 2.421929 6.765707 0.000000 5.942274 2.443056 6.444938 3.121980 4.297432 4.817635 5.444002 5.588832 4.698447 3.079078 7.057629 1.511796 0.000000 2.891504 3.662910 2.267757 4.448413 2.137402 1.119227 2.584222 4.064994 2.188904 3.394011 4.924134 5.124590 5.922071 0.000000 2.862973 2.321146 3.636458 3.854930 2.140919 1.115789 3.360845 4.591977 2.189213 2.674811 5.816800 3.662683 4.679552 1.800313 0.000000 6.461832 4.151252 3.159681 2.359301 2.793252 4.209195 2.160558 1.115824 4.711610 2.826339 2.182610 4.931184 4.986773 4.608890 4.923058 0.000000 6.803970 4.173434 3.156861 2.372689 2.787481 4.199850 2.158844 1.116407 5.203327 2.840858 2.182812 4.964710 5.483949 4.441492 4.663152 1.751792 0.000000 2.376443 3.823234 3.171057 4.622312 2.786202 2.200232 3.267213 4.490436 1.106530 3.668208 5.370372 5.107779 5.249598 2.544505 3.124013 4.467193 5.219808 0.000000 2.376334 2.539740 4.244276 4.014764 2.763449 2.196833 3.885686 4.939478 1.107908 2.979929 6.169287 3.611908 3.755510 3.123754 2.560543 4.749903 5.377972 1.802073 0.000000 8.301355 6.400917 3.899972 4.513630 4.677109 5.967935 3.452510 2.171616 6.695304 5.026385 1.096489 7.217004 7.416865 5.956215 6.709286 2.513379 2.512639 6.310627 6.992504 0.000000 7.477679 6.196028 2.786603 4.767035 4.145376 5.161461 2.766602 2.181037 6.087215 4.900021 1.098784 7.262767 7.740677 4.859774 5.893751 3.107312 2.563240 5.757194 6.629634 1.773436 0.000000 7.167492 6.181957 2.791486 4.760830 4.150488 5.170535 2.769289 2.181359 5.671620 4.892420 1.098577 7.240469 7.395346 5.015639 6.103957 2.563334 3.107791 5.082129 6.129455 1.773643 1.761874 0.000000 6.343373 2.100750 6.128143 2.539579 3.934378 4.583728 5.070351 5.145483 5.137702 2.610456 6.639725 1.104452 2.192524 5.554712 4.158109 4.893303 4.644854 5.858573 4.528839 6.976194 7.093018 7.259623 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69081 -18.81561 -18.76758 -18.76377 -14.05872 -10.06407 -10.02312 -9.96992 -9.95207 -9.94777 -9.91026 -9.90039 -9.88287 -9.17122 -6.99674 -6.98315 -6.98282 -1.04870 -1.00364 -0.96412 -0.87296 -0.79466 -0.72253 -0.71370 -0.67253 -0.63163 -0.59194 -0.57233 -0.55165 -0.49931 -0.47545 -0.45433 -0.45178 -0.43180 -0.42556 -0.42045 -0.40770 -0.39494 -0.38381 -0.37561 -0.36920 -0.35885 -0.35280 -0.34109 -0.33809 -0.32974 -0.32373 -0.31089 -0.30215 -0.27217 -0.26292 -0.25190 -0.24693 -0.24147 -0.23287 -0.05962 -0.00948 0.00867 0.04347 0.07750 0.08319 0.08624 0.09528 0.10787 0.11948 0.12102 0.13672 0.13752 0.14361 0.15268 0.16204 0.16430 0.17597 0.18492 0.18700 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.74381 1.22407 0.97366 1.01215 1.08162 0.92163 1.80137 1.78842 1.79884 0.22754 0.22840 0.22772 0.90480 0.74224 0.87287 0.92656 0.65340 0.88000 1.13232 0.85935 0.94442 0.88840 0.98867 1.19744 1.26170 0.16361 0.38674 0.46649 1.13244 0.85923 0.97299 0.83787 1.23473 1.13546 1.04376 0.35551 0.26324 0.36256 1.13242 0.85924 0.96868 0.84104 1.29364 1.06692 1.06298 0.40431 0.23413 0.36716 1.15927 0.83095 0.82425 0.73824 0.96851 0.97355 1.12294 0.11311 0.13001 0.39068 1.17435 0.81421 0.73431 0.63168 0.95837 0.77542 0.89012 0.12978 0.06183 0.13690 1.17459 0.81401 0.79977 0.23660 0.81774 0.91203 0.74727 0.03932 0.06473 0.13388 1.17421 0.81420 0.72548 0.63112 0.90334 0.87684 0.91854 0.05430 0.14077 0.20860 1.17436 0.81414 0.73357 0.76044 0.94994 0.78070 0.90253 0.27016 0.09332 0.15072 1.17441 0.81433 0.79963 0.12230 0.83507 0.87252 0.80261 0.06607 0.09063 0.13816 1.17419 0.81434 0.72293 0.69860 0.86352 0.93234 0.93042 0.12572 0.20855 0.22965 1.17444 0.81417 0.75431 0.59216 0.77359 0.87101 0.93646 0.09223 0.13735 0.10153 1.17419 0.81439 0.72752 0.67095 0.93417 0.93652 0.86684 0.22315 0.22373 0.11361 0.49860 0.23047 0.50351 0.24043 0.50013 0.24536 0.49970 0.24244 0.50812 0.21177 0.50718 0.20891 0.51343 0.26605 0.51123 0.26010 0.51144 0.26147 0.51132 0.25750 0.51397 0.26184 0.50967 0.26185 0.51054 0.26300 0.50793 0.23151 2.3627 -2.7558 0.6824 3.6935 -81.5641 -96.8897 -82.2376 -1.0604 -0.9028 3.5887 5.3330 -9.9926 4.6596 -1.0604 -0.9028 3.5887 7.1243 -113.6270 39.1365 -19.2623 -64.2736 17.7756 -12.6513 -27.2632 18.7738 3.4488 -2247.0575 -2214.6923 -326.8226 -136.0766 67.1060 -170.1166 216.8910 77.9749 187.8792 -722.6637 -427.1884 -387.3608 70.6798 27.1397 -44.8268 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 0 193.54349999999994 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502496 0.000000 4.691377 4.606503 0.000000 6.160192 2.337285 4.221608 0.000000 4.151928 2.301964 2.318025 2.383207 0.000000 2.786700 2.635249 2.700221 3.707279 1.495510 0.000000 4.951415 3.686482 1.259716 2.976045 1.446260 2.496251 0.000000 6.412624 4.375979 2.444443 2.775677 2.567721 3.908293 1.523259 0.000000 1.886864 3.182029 3.343516 4.433145 2.487500 1.534519 3.311783 4.674124 0.000000 4.943503 1.398197 3.630624 1.254723 1.412138 2.516587 2.524108 2.996297 3.290088 0.000000 7.326916 5.877873 2.796090 4.285320 3.885995 5.021084 2.534238 1.538434 5.700943 4.516184 0.000000 5.741059 1.498101 5.994037 2.754427 3.683149 4.129298 4.961652 5.345986 4.537441 2.451772 6.883728 0.000000 6.131794 2.492794 6.591331 3.325687 4.409903 4.899069 5.567613 5.844088 4.872678 3.222186 7.333391 1.529788 0.000000 2.981499 3.659280 2.270848 4.446112 2.104380 1.100580 2.534917 4.026948 2.168095 3.361413 4.870143 5.147901 5.981531 0.000000 2.944546 2.286943 3.685322 3.875326 2.123814 1.098711 3.350283 4.629990 2.176115 2.648927 5.850628 3.670144 4.654478 1.803381 0.000000 6.600073 4.248131 3.159651 2.438051 2.837391 4.247611 2.155358 1.106143 4.751682 2.900252 2.197233 5.032821 5.265261 4.596513 4.952408 0.000000 6.897903 4.274720 3.170327 2.471323 2.813109 4.202222 2.154876 1.105945 5.206712 2.914479 2.198814 5.084614 5.771737 4.359857 4.700755 1.741665 0.000000 2.429420 3.988586 2.946762 4.773074 2.806126 2.198843 3.157479 4.466767 1.099054 3.782542 5.267234 5.332652 5.516533 2.495916 3.101832 4.524766 5.200073 0.000000 2.426102 2.737949 4.126048 4.190068 2.788454 2.199110 3.815356 4.978039 1.099061 3.115728 6.153171 3.875710 3.970998 3.098184 2.535213 4.831416 5.453171 1.821152 0.000000 8.347209 6.507935 3.889506 4.622206 4.723811 5.976915 3.485981 2.175715 6.658611 5.112562 1.104475 7.343262 7.726320 5.903143 6.747300 2.519624 2.522553 6.244671 7.010601 0.000000 7.437377 6.276327 2.765988 4.873249 4.173822 5.129714 2.804614 2.194860 5.977123 4.966746 1.103180 7.369419 7.994042 4.764527 5.915290 3.117301 2.574903 5.586125 6.575386 1.792663 0.000000 7.153082 6.255795 2.750863 4.855294 4.188249 5.164756 2.802951 2.194972 5.574110 4.956532 1.103176 7.331375 7.627660 4.983131 6.118234 2.574147 3.118457 4.947478 6.056444 1.792740 1.775886 0.000000 6.597460 2.122853 6.167952 2.427344 3.920127 4.638163 5.032129 5.147000 5.279936 2.565273 6.666856 1.103631 2.190390 5.561448 4.219490 4.854439 4.686343 6.001576 4.737578 6.997039 7.139002 7.251376 0.000000 5.741468 2.050698 6.629198 3.744137 4.324933 4.453413 5.696236 6.234387 4.864386 3.271182 7.765336 1.101425 2.197587 5.437725 3.753745 6.025011 5.936690 5.793981 4.220272 8.281044 8.158284 8.222081 1.810160 0.000000 7.105639 3.444799 7.657964 4.131373 5.453611 5.948774 6.598315 6.766727 5.944046 4.196074 8.253323 2.166188 1.105790 7.027050 5.615413 6.150838 6.601735 6.608466 5.018866 8.561377 8.928765 8.592802 2.553380 2.536176 0.000000 5.502418 2.727052 6.651248 4.012383 4.565379 4.770286 5.772410 6.263981 4.434963 3.626864 7.715235 2.183918 1.103709 5.870126 4.545863 5.704230 6.346183 5.093546 3.415658 8.212859 8.366661 7.879272 3.107935 2.551074 1.787913 0.000000 6.429102 2.807372 6.244746 2.863131 4.230737 4.983968 5.170387 5.233961 4.936954 3.047403 6.660701 2.182317 1.102809 6.025160 4.965181 4.507922 5.235056 5.386682 4.088400 6.965647 7.423896 6.919118 2.514789 3.111302 1.787455 1.798540 0.000000 0.6002679 0.5071615 0.2913040 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= 162 162 162 162 162 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 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= 6105 NPrTT= 30204 LenC2= 5593 LenP2D= 18340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.48D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1052.57425452489 -1052.41891637178 0.155338153108 -1052.80641898716 -0.387502615378 -1052.86093820142 -0.054519214261 -1052.91256345778 -0.051625256361 -1052.91996703531 -0.007403577521 -1052.92079368381 -0.000826648504 -1052.92087193230 -0.000078248489 -1052.92087746131 -0.000005529010 -1052.92105712205 -0.000179660745 -1052.92105701766 0.000000104396 -1052.92105728831 -0.000000270657 -1052.92105737045 -0.000000082136 -1052.92105739610 -0.000000025647 -1052.92105739800 -0.000000001906 -1052.92105739806 -0.000000000055 -1052.92105739808 -0.000000000018 -1052.92105739807 0.000000000010 -1052.92105740 18 1.049463232851e+03 -4.364862060783e+03 1.319726274956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.29539706e-01 -1.08421195e+00 2.68470900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012377704 0.032358645 -0.012660393 0.001660931 0.014149289 -0.006666883 -0.051418307 0.051977498 -0.007458303 -0.007789599 -0.058017743 0.021520202 0.005631919 0.001480710 -0.003345621 -0.006657589 -0.004690477 -0.011086204 0.056325338 -0.041052881 0.002428971 -0.001678109 -0.015155081 0.005369216 -0.006863151 -0.023418995 0.018451980 -0.004487455 0.046592199 -0.017608092 -0.008731462 0.001813413 0.001069640 0.005656082 0.003169512 -0.009437127 0.001435785 -0.004672542 0.011344206 0.006567361 -0.005893767 0.007719186 -0.004112708 0.001130607 0.008730820 -0.002526814 0.002774502 -0.005814453 -0.000529901 0.006325253 0.003557499 0.000394175 -0.001359126 -0.004025919 -0.003833384 0.001361563 -0.003806542 -0.000025825 -0.004979573 0.001847579 -0.001506886 0.000743095 -0.003155176 -0.000413880 0.002817161 0.002427653 0.002356770 -0.000933077 0.000822129 0.003055416 -0.007406699 0.002887536 0.004617993 -0.002702928 -0.001228642 0.001867090 0.005109856 -0.000935176 -0.001371496 -0.001520413 -0.000948085 0.058017743 0.015963726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.93496845171 -1052.93500791147 -0.000039459769 -1052.93500613080 0.000001780675 -1052.93500825464 -0.000002123845 -1052.93500828443 -0.000000029782 -1052.93500829170 -0.000000007276 -1052.93500829208 -0.000000000380 -1052.93500829212 -0.000000000043 -1052.93500829217 -0.000000000041 -1052.93500829 9 1.048855145197e+03 -4.333337784212e+03 1.304330395207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688591 -18.823015 -18.773557 -18.764368 -14.073554 -10.072623 -10.027923 -9.972289 -9.959054 -9.951022 -9.913557 -9.906360 -9.886298 -9.167229 -6.993032 -6.979423 -6.979080 -1.034100 -0.978309 -0.950602 -0.878643 -0.773402 -0.719322 -0.712152 -0.678824 -0.634102 -0.593811 -0.575950 -0.556857 -0.499708 -0.477438 -0.454247 -0.449551 -0.432159 -0.427049 -0.415516 -0.408783 -0.394143 -0.379064 -0.372448 -0.361536 -0.357180 -0.348863 -0.342428 -0.339917 -0.332688 -0.323028 -0.311849 -0.303695 -0.272895 -0.262389 -0.252353 -0.250554 -0.246122 -0.229419 -0.074081 -0.033797 -0.013195 0.029670 0.074671 0.079292 0.086637 0.090358 0.103333 0.116430 0.118731 0.129148 0.134853 0.139842 0.150588 0.158402 0.163363 0.174129 0.177451 0.183377 0.188310 0.189197 0.194971 0.201793 0.203003 0.221923 0.229725 0.243093 0.250942 0.257060 0.262095 0.266157 0.273957 0.276777 0.298705 0.305096 0.315812 0.324036 0.348718 0.353862 0.365759 0.375550 0.386340 0.396707 0.425127 0.435809 0.444424 0.454068 0.478956 0.494508 0.517286 0.540698 0.589474 0.612737 0.637435 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0.66421 -1.15427 0.70065 -0.33044 0.45563 0.01818 0.13957 -0.40641 0.40214 -0.45988 0.03717 -0.12760 -0.12612 -0.39167 0.01570 -0.25151 -0.01357 0.09684 0.17005 -0.25641 -0.02078 0.03918 0.03735 0.19540 0.10326 -0.03719 0.03029 -0.50729 0.67137 0.23601 -0.42584 0.10587 -0.43861 -0.54963 -0.04797 -0.31901 -0.03109 0.09112 -0.04031 -0.05597 -0.08347 0.07631 0.14394 -0.29120 -0.05303 0.07859 -0.23022 -0.59893 -0.04330 -0.48977 0.76757 -0.05914 -0.42974 0.23396 -0.78121 0.19639 0.33220 -0.20994 0.39962 1.81723 0.19589 -0.14877 -0.18590 0.96219 0.23133 -0.28093 -1.43259 -0.13226 0.04990 -0.26652 -0.10423 0.27144 -0.23616 -0.16220 -0.28955 0.49082 -0.00228 0.00395 0.00051 0.01078 -0.03043 -0.03579 -0.02635 -0.07591 0.01612 0.02382 -0.11034 -0.09255 -0.00451 -0.03722 0.02488 -0.02660 0.01995 -0.00608 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.74383 1.22404 0.97396 1.01231 1.08236 0.92790 1.80122 1.78710 1.79909 0.22785 0.22894 0.22803 0.89946 0.71987 0.87195 0.94302 0.67455 0.90956 1.13238 0.85931 0.94768 0.90153 0.97690 1.18415 1.25897 0.17854 0.38990 0.46934 1.13253 0.85915 0.97517 0.86631 1.21336 1.12529 1.03530 0.36776 0.28186 0.38118 1.13251 0.85917 0.97300 0.86076 1.28813 1.04032 1.05715 0.41858 0.24439 0.38092 1.15927 0.83097 0.82497 0.73232 0.96904 0.97423 1.12219 0.10492 0.12144 0.38754 1.17432 0.81420 0.73828 0.62205 0.97938 0.76380 0.89424 0.14410 0.04250 0.13453 1.17466 0.81405 0.79906 0.26881 0.80825 0.90406 0.72915 0.03064 0.05999 0.14802 1.17424 0.81420 0.72730 0.63233 0.89417 0.87070 0.92346 0.06327 0.14124 0.20462 1.17446 0.81411 0.73671 0.76417 0.95485 0.73912 0.89107 0.26601 0.09710 0.15279 1.17451 0.81436 0.80078 0.14540 0.81999 0.86019 0.78915 0.07345 0.08345 0.14877 1.17423 0.81436 0.72334 0.70084 0.85221 0.92881 0.92886 0.12502 0.20057 0.23090 1.17446 0.81418 0.75282 0.60440 0.78078 0.85455 0.93310 0.08503 0.13551 0.11320 1.17423 0.81441 0.72786 0.67472 0.92187 0.93200 0.86613 0.20852 0.21979 0.12249 0.50537 0.22160 0.50908 0.22905 0.50416 0.24109 0.50444 0.23978 0.50948 0.20109 0.51008 0.21065 0.51028 0.27601 0.50912 0.26234 0.50910 0.26274 0.51010 0.25097 0.51538 0.25576 0.50636 0.26998 0.50835 0.26420 0.50801 0.24279 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 O O N C C C C C C C C H H H H H H H H H H H H H H -0.055027 -0.298712 -0.237922 -0.254938 -0.226876 -0.307396 0.263326 -0.445525 -0.590396 0.289959 -0.679127 -0.248031 -0.662010 0.273034 0.261871 0.254752 0.255788 0.289434 0.279271 0.213705 0.228540 0.228165 0.238937 0.228864 0.223667 0.227447 0.249200 0.00000 1.00175581e+00 -1.20351231e+00 2.18235020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5462 -3.0590 0.5547 4.0185 -80.3993 -98.9216 -82.3923 -1.4586 -0.7480 3.5436 6.8384 -11.6839 4.8454 -1.4586 -0.7480 3.5436 14.7993 -122.3364 36.1990 -16.4996 -68.2974 15.1648 -12.0092 -28.0352 18.3136 3.8973 -2298.9776 -2358.6626 -310.7956 -115.8977 62.6361 -143.4488 203.8247 71.8085 172.9692 -745.6912 -437.2961 -404.8066 65.9387 24.1701 -35.1908 0 -1052.9350083 5.402E-9 1.28E-4 5.0842018,-8.6866676,3.6024658,-1.0844329,-0.5561363,2.6345496 C01 [X(C8H14Cl1N1O3)] 1.0017558 -1.2035123 0.218235 @ -0.000016765 -0.000048439 0.000035057 -0.000091727 0.000028612 -0.000107720 -0.000017828 0.000077970 0.000317177 -0.000153758 -0.000178299 -0.000163947 0.000078135 0.000048972 -0.000081323 -0.000009664 -0.000103882 0.000049711 -0.000294065 -0.000155204 -0.000659967 0.000064026 -0.000037852 0.000171188 0.000057475 0.000109901 -0.000102233 0.000189071 0.000216437 0.000599637 0.000019275 0.000023061 0.000013648 0.000061657 -0.000015778 -0.000100458 0.000005743 0.000004834 0.000005661 0.000016689 0.000024746 -0.000006895 0.000029404 0.000027639 -0.000009862 -0.000009910 -0.000003092 0.000044471 0.000028300 0.000066326 -0.000012676 -0.000016450 -0.000020906 0.000002565 -0.000016278 -0.000009590 -0.000001752 0.000003933 -0.000014152 0.000008328 -0.000006487 0.000004470 -0.000018354 -0.000002135 0.000012072 0.000013769 0.000049563 -0.000015982 -0.000005115 0.000036872 -0.000052805 0.000016383 -0.000010136 -0.000013914 -0.000019005 0.000009712 0.000024794 0.000007977 -0.000004653 0.000000060 0.000003733 193.54349999999994 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291900 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25441.inp" -scrdir="/scratch/" chk=000291900-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 000291900 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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| 0.000667 0.000135 0.053149 0.019678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.822467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.2172312463 166 380 166 55 55 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 0 193.54349999999994 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502496 0.000000 4.691378 4.606503 0.000000 6.160192 2.337285 4.221608 0.000000 4.151928 2.301964 2.318026 2.383207 0.000000 2.786701 2.635249 2.700221 3.707279 1.495510 0.000000 4.951415 3.686481 1.259715 2.976045 1.446260 2.496250 0.000000 6.412625 4.375979 2.444443 2.775677 2.567721 3.908294 1.523260 0.000000 1.886864 3.182029 3.343516 4.433144 2.487500 1.534519 3.311782 4.674124 0.000000 4.943503 1.398197 3.630624 1.254723 1.412137 2.516586 2.524108 2.996298 3.290088 0.000000 7.326916 5.877872 2.796090 4.285320 3.885995 5.021084 2.534239 1.538434 5.700943 4.516184 0.000000 5.741060 1.498101 5.994037 2.754427 3.683149 4.129297 4.961652 5.345986 4.537441 2.451772 6.883728 0.000000 6.131794 2.492794 6.591331 3.325687 4.409903 4.899069 5.567613 5.844089 4.872677 3.222187 7.333391 1.529788 0.000000 2.981499 3.659280 2.270848 4.446112 2.104379 1.100580 2.534917 4.026948 2.168095 3.361412 4.870143 5.147900 5.981531 0.000000 2.944546 2.286942 3.685322 3.875325 2.123814 1.098711 3.350282 4.629991 2.176114 2.648925 5.850628 3.670143 4.654477 1.803381 0.000000 6.600074 4.248130 3.159652 2.438051 2.837391 4.247611 2.155359 1.106144 4.751682 2.900252 2.197233 5.032820 5.265261 4.596513 4.952408 0.000000 6.897904 4.274720 3.170327 2.471323 2.813109 4.202222 2.154876 1.105945 5.206712 2.914480 2.198814 5.084614 5.771737 4.359857 4.700755 1.741666 0.000000 2.429421 3.988585 2.946762 4.773073 2.806125 2.198842 3.157479 4.466768 1.099054 3.782542 5.267234 5.332652 5.516533 2.495916 3.101832 4.524766 5.200072 0.000000 2.426101 2.737949 4.126049 4.190069 2.788455 2.199110 3.815356 4.978040 1.099061 3.115728 6.153172 3.875710 3.970998 3.098184 2.535213 4.831416 5.453171 1.821151 0.000000 8.347210 6.507935 3.889507 4.622206 4.723811 5.976915 3.485982 2.175715 6.658611 5.112562 1.104475 7.343262 7.726320 5.903143 6.747300 2.519624 2.522552 6.244671 7.010601 0.000000 7.437378 6.276326 2.765988 4.873248 4.173822 5.129714 2.804614 2.194860 5.977123 4.966745 1.103180 7.369419 7.994042 4.764527 5.915289 3.117302 2.574902 5.586125 6.575387 1.792663 0.000000 7.153082 6.255794 2.750863 4.855293 4.188248 5.164756 2.802951 2.194971 5.574110 4.956532 1.103176 7.331374 7.627659 4.983131 6.118234 2.574147 3.118456 4.947478 6.056445 1.792740 1.775887 0.000000 6.597460 2.122853 6.167953 2.427344 3.920127 4.638164 5.032129 5.147001 5.279936 2.565273 6.666856 1.103631 2.190391 5.561448 4.219490 4.854440 4.686344 6.001576 4.737579 6.997039 7.139002 7.251375 0.000000 5.741468 2.050698 6.629197 3.744137 4.324932 4.453413 5.696235 6.234387 4.864385 3.271181 7.765336 1.101424 2.197587 5.437725 3.753745 6.025010 5.936690 5.793980 4.220272 8.281043 8.158283 8.222080 1.810160 0.000000 7.105639 3.444799 7.657964 4.131373 5.453611 5.948774 6.598315 6.766728 5.944045 4.196074 8.253323 2.166188 1.105789 7.027050 5.615412 6.150837 6.601735 6.608465 5.018866 8.561377 8.928765 8.592801 2.553380 2.536175 0.000000 5.502417 2.727051 6.651248 4.012382 4.565378 4.770285 5.772410 6.263981 4.434962 3.626863 7.715235 2.183918 1.103709 5.870125 4.545862 5.704229 6.346182 5.093545 3.415657 8.212859 8.366661 7.879271 3.107935 2.551074 1.787913 0.000000 6.429102 2.807372 6.244746 2.863131 4.230737 4.983968 5.170388 5.233961 4.936953 3.047403 6.660702 2.182317 1.102809 6.025160 4.965181 4.507922 5.235056 5.386681 4.088400 6.965647 7.423896 6.919118 2.514789 3.111302 1.787455 1.798540 0.000000 C8H14ClNO3 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 0 193.54349999999994 AuxInfo=1/0/N:11,13,8,12,9,6,7,10,1,5,3,4,2/CRV:7.3,8.3,11.1,12.1/rA:27ClOO1O1NCC3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s7;s1s6;s2s4s5;s8;s2;s12;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6002679 0.5071614 0.2913039 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= 6105 NPrTT= 30204 LenC2= 5593 LenP2D= 18340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.48D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1052.57435993864 -1052.28663397972 0.287725958916 -1052.79912783840 -0.512493858679 -1052.89233101513 -0.093203176728 -1052.92272098337 -0.030389968238 -1052.93367326768 -0.010952284312 -1052.93481213830 -0.001138870621 -1052.93490959719 -0.000097458894 -1052.93492316611 -0.000013568915 -1052.93498915399 -0.000065987887 -1052.93498875450 0.000000399498 -1052.93498932416 -0.000000569663 -1052.93498940157 -0.000000077412 -1052.93498942957 -0.000000028000 -1052.93498943251 -0.000000002934 -1052.93498943258 -0.000000000076 -1052.93498943263 -0.000000000044 -1052.93498943260 0.000000000025 -1052.93498943 18 1.048855210123e+03 -4.333337854781e+03 1.304330423979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 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= 7.27D-15 1.19D-09 XBig12= 1.86D+02 5.82D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 1.22D+02 2.39D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 2.15D-01 5.46D-02. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 1.69D-04 1.42D-03. 49 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 2.42D-08 1.70D-05. 4 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 1.63D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 3.64D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.91D-15 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.868 -1.547 130.304 4.904 2.463 77.733 206.408 9.233 234.594 15.213 6.903 121.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.100S 2018-04-10T16:22:18.000+02:00 -100.68860 -18.82302 -18.77356 -18.76437 -14.07354 -10.07261 -10.02792 -9.97229 -9.95905 -9.95102 -9.91356 -9.90636 -9.88630 -9.16723 -6.99304 -6.97943 -6.97908 -1.03410 -0.97831 -0.95060 -0.87864 -0.77340 -0.71932 -0.71215 -0.67882 -0.63410 -0.59381 -0.57595 -0.55685 -0.49971 -0.47744 -0.45425 -0.44955 -0.43216 -0.42705 -0.41552 -0.40878 -0.39414 -0.37906 -0.37245 -0.36154 -0.35718 -0.34886 -0.34243 -0.33992 -0.33269 -0.32303 -0.31185 -0.30369 -0.27289 -0.26239 -0.25235 -0.25055 -0.24612 -0.22942 -0.07408 -0.03380 -0.01319 0.02967 0.07468 0.07930 0.08665 0.09038 0.10334 0.11643 0.11873 0.12915 0.13485 0.13985 0.15059 0.15840 0.16336 0.17413 0.17746 0.18338 0.18831 0.18920 0.19497 0.20180 0.20301 0.22194 0.22975 0.24312 0.25095 0.25706 0.26210 0.26616 0.27396 0.27678 0.29874 0.30510 0.31582 0.32405 0.34870 0.35386 0.36576 0.37557 0.38634 0.39669 0.42511 0.43581 0.44439 0.45407 0.47896 0.49451 0.51730 0.54069 0.58949 0.61273 0.63742 0.64699 0.65753 0.69470 0.71229 0.73384 0.75386 0.76867 0.79452 0.80318 0.82487 0.86481 0.86879 0.87684 0.88400 0.90575 0.91892 0.92449 0.95067 0.97173 1.01818 1.05367 1.06623 1.07175 1.07537 1.08814 1.09557 1.10537 1.11842 1.12824 1.14461 1.17149 1.20260 1.30025 1.35774 1.40030 1.50659 1.67332 1.67644 1.72888 5.90554 5.90681 5.92246 8.66532 22.32559 22.40422 22.47514 22.48291 22.58207 22.59875 22.60436 22.65470 31.47522 41.49557 41.52856 41.54075 217.54015 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 O O N C C C C C C C C H H H H H H H H H H H H H H -0.055031 -0.298807 -0.237886 -0.255014 -0.226696 -0.307396 0.263060 -0.445375 -0.590433 0.290099 -0.679182 -0.247871 -0.662055 0.273032 0.261885 0.254714 0.255763 0.289438 0.279279 0.213715 0.228559 0.228183 0.238885 0.228819 0.223673 0.227459 0.249184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.055031 -0.298807 -0.237886 -0.255014 -0.226696 0.227522 0.263060 0.065102 -0.021716 0.290099 -0.008725 0.219833 0.038261 0.00000 -2.14652103e-01 1.56485906e+00 7.05204656e-02 1.35868241e+02 -1.54688679e+00 1.30304303e+02 4.90437299e+00 2.46299897e+00 7.77328495e+01 -6.0828 -5.1382 -0.0020 0.0008 0.0018 5.2104 24.2966 42.6450 48.5412 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 23.7785 42.6200 48.5091 60.4230 82.0353 85.4723 110.7721 131.7968 158.7250 201.1851 211.0622 231.3053 264.0029 307.0326 327.8805 356.9676 396.6219 414.1562 453.1033 553.6066 591.7565 654.4390 697.0040 715.6058 753.3149 779.2756 796.4445 810.5487 821.0820 922.2874 996.8062 1015.3325 1030.4517 1056.7866 1066.1001 1081.0664 1095.2471 1104.4723 1133.4922 1154.6420 1192.7546 1248.5939 1263.8223 1266.9657 1278.9902 1328.3948 1347.8878 1359.7417 1376.1323 1390.2760 1397.7023 1415.1064 1451.2593 1454.7954 1457.3263 1463.5485 1469.7448 1477.8516 1482.4235 1614.3350 1635.4915 2993.8522 2999.1074 3008.6700 3035.2918 3049.3956 3064.4037 3074.5067 3088.8790 3096.0826 3096.3917 3103.8202 3122.8326 3136.0405 3161.8998 3.3583 6.4333 4.1540 4.7337 3.0666 3.4801 1.8553 3.5650 3.2716 1.2196 1.4376 4.8815 2.5734 4.2671 3.8212 4.5965 4.8635 3.8655 3.8876 2.5075 6.4501 3.7486 7.4475 6.6868 2.8999 1.2340 1.4373 1.4887 2.7179 2.8218 2.6039 1.8358 1.8254 3.3058 3.8328 1.6482 2.2031 3.0123 1.7640 1.6767 4.2739 1.1626 1.6689 1.2927 1.1146 1.3705 1.5091 1.4347 1.3193 1.2354 1.2136 1.1066 1.0854 1.0950 1.0960 1.0446 1.0395 1.0512 1.0519 7.8411 9.9353 1.0361 1.0360 1.0630 1.0597 1.0972 1.0583 1.0568 1.0972 1.1029 1.1001 1.1000 1.1069 1.1063 1.1122 0.0011 0.0069 0.0058 0.0102 0.0122 0.0150 0.0134 0.0365 0.0486 0.0291 0.0377 0.1539 0.1057 0.2370 0.2420 0.3451 0.4508 0.3906 0.4702 0.4528 1.3308 0.9459 2.1317 2.0175 0.9696 0.4415 0.5372 0.5763 1.0796 1.4142 1.5244 1.1151 1.1420 2.1752 2.5666 1.1349 1.5570 2.1650 1.3353 1.3170 3.5824 1.0679 1.5706 1.2225 1.0743 1.4249 1.6154 1.5628 1.4720 1.4069 1.3969 1.3056 1.3468 1.3655 1.3715 1.3183 1.3230 1.3527 1.3619 12.0397 15.6576 5.4714 5.4901 5.6692 5.7519 6.0112 5.8554 5.8857 6.1680 6.2287 6.2144 6.2435 6.3598 6.4107 6.5516 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