Gaussian 09 GINC-KIMIK2071 CBGUSER 000298577 EM64L-G09RevD.01 19-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 179.60299999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7424.inp" -scrdir="/scratch/" chk=000298577.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 000298577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 3 4 5 6 12 7 13 14 8 15 16 9 17 18 10 19 20 11 21 22 23 24 25 26 27 28 1.7862 1.4845 1.865 1.8244 1.513 1.1101 1.5236 1.1058 1.1042 1.5369 1.1164 1.1101 1.5375 1.1123 1.1086 1.526 1.1077 1.109 1.5264 1.1074 1.1079 1.0962 1.0965 1.0962 1.096 1.096 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 3 3 4 1 1 1 2 2 6 2 2 2 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 5 5 2 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 104.4216 107.9115 97.6797 106.2542 110.6916 107.6421 108.2932 112.0703 111.7616 107.9377 108.6635 112.0613 111.3685 110.4737 106.3575 112.0703 109.1864 111.0198 109.4609 109.4031 105.4806 111.2619 110.0282 110.8132 109.428 109.3731 105.7826 111.4007 109.9941 109.8146 109.7496 109.804 105.9314 111.472 109.9904 109.8359 109.7904 109.6923 105.908 111.7418 111.7478 111.1013 107.3735 107.3094 107.3237 111.1765 111.7705 111.6302 107.3879 107.3178 107.3163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 6 12 1 6 12 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -178.825 62.2265 -61.5113 -68.0251 173.0264 49.2886 -65.4511 173.6463 56.4117 -173.3714 65.726 -51.5086 68.3814 -170.1697 -54.291 -175.5155 -54.0666 61.8121 -51.5924 69.8565 -174.2648 -178.8841 59.6672 -56.9658 -59.685 178.8664 62.2334 58.2775 -63.1712 -179.8042 177.9398 56.0147 -60.1896 56.6489 -65.2763 178.5195 -58.4757 179.5992 63.3949 179.8444 57.8221 -58.364 -58.3574 179.6204 63.4342 57.0938 -64.9285 178.8853 60.3453 -59.9984 -179.8376 -177.5881 62.0682 -57.7711 -61.5314 178.1249 58.2856 179.5112 -60.5012 59.7074 -58.3511 61.6365 -178.1549 57.6365 177.6241 -62.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 27775 LenC2= 5226 LenP2D= 16311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.21D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00269 0.00277 0.00355 0.00415 0.00422 0.00432 0.00598 0.03541 0.03571 0.03629 0.03682 0.04522 0.04662 0.04783 0.04835 0.04848 0.04869 0.05211 0.05433 0.05523 0.05539 0.05552 0.05559 0.06875 0.08006 0.08184 0.08339 0.08377 0.08510 0.09482 0.10650 0.11900 0.12064 0.12124 0.12135 0.12406 0.12924 0.15915 0.16000 0.16003 0.16005 0.16016 0.16064 0.17355 0.18790 0.21809 0.21925 0.21961 0.22103 0.22448 0.23208 0.24697 0.24975 0.28834 0.29431 0.29769 0.29842 0.30718 0.31536 0.32101 0.32493 0.32625 0.32692 0.32734 0.32787 0.32837 0.32846 0.32909 0.33211 0.33501 0.34060 0.34086 0.34110 0.34117 0.34163 0.35060 0.38557 RFO step: Lambda=-6.04201794D-09. 1 2 0.00099438 0.00000069 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.56275 3.17542 3.72304 3.68428 2.86859 2.08302 2.89263 2.08336 2.08662 2.92520 2.09888 2.09230 2.92838 2.09344 2.09487 2.91724 2.09480 2.09130 2.91783 2.09518 2.09499 2.09002 2.08979 2.08791 2.08848 2.09018 2.08957 1.75303 1.79961 1.68979 1.88719 1.96644 1.86549 1.90724 1.83904 1.99163 1.89067 1.84531 1.83359 1.99220 1.95630 1.93463 1.98005 1.85546 1.91879 1.90936 1.92107 1.87520 1.94969 1.89755 1.92391 1.91315 1.90643 1.87144 1.94783 1.90624 1.91112 1.91359 1.91836 1.86481 1.95535 1.91517 1.90577 1.91327 1.91193 1.85988 1.93837 1.94009 1.93843 1.88084 1.88107 1.88251 1.94153 1.93861 1.93664 1.88178 1.88289 1.87984 -3.01480 1.12225 -1.02489 -1.18686 2.95019 0.80305 -1.04280 3.09802 1.05080 -2.83055 1.31028 -0.73694 1.21717 -2.96685 -0.94229 -2.96782 -0.86865 1.15592 -0.91434 1.18483 -3.07379 3.03014 0.91664 -1.13006 -1.20265 2.96704 0.92034 1.01512 -1.09838 3.13811 3.11583 0.99713 -1.03933 1.04749 -1.07121 -3.10767 -1.00915 -3.12784 1.11888 3.13605 1.00662 -1.02594 -1.04273 3.11103 1.07847 1.00299 -1.12643 3.12419 1.05205 -1.04190 -3.13800 -3.11671 1.07252 -1.02358 -1.07180 3.11743 1.02133 3.13645 -1.05046 1.04010 -1.01622 1.08005 -3.11258 1.01880 3.11507 -1.07756 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00011 0.00010 0.00024 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00017 0.00005 -0.00004 -0.00005 0.00008 0.00008 -0.00002 0.00000 -0.00010 -0.00005 -0.00008 0.00005 0.00010 0.00004 -0.00007 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00006 0.00006 0.00001 0.00013 0.00117 0.00112 0.00122 0.00099 0.00095 0.00104 0.00011 0.00007 0.00009 0.00009 0.00005 0.00007 0.00001 -0.00002 -0.00001 -0.00057 -0.00057 -0.00054 -0.00065 -0.00065 -0.00062 -0.00063 -0.00062 -0.00059 0.00005 0.00007 0.00008 0.00006 0.00007 0.00009 0.00009 0.00011 0.00012 -0.00015 -0.00017 -0.00014 -0.00018 -0.00019 -0.00017 -0.00019 -0.00021 -0.00018 0.00010 0.00010 0.00011 0.00005 0.00006 0.00006 0.00008 0.00008 0.00009 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00006 0.00005 0.00004 -0.00005 0.00004 -0.00004 0.00008 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00015 0.00016 0.00018 0.00011 0.00013 0.00014 0.00027 0.00027 0.00027 0.00032 0.00032 0.00032 -0.00011 -0.00009 -0.00009 -0.00013 -0.00012 -0.00012 -0.00010 -0.00008 -0.00008 -0.00029 -0.00030 -0.00027 -0.00033 -0.00034 -0.00031 -0.00031 -0.00032 -0.00029 0.00006 0.00004 0.00003 0.00007 0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00010 -0.00004 -0.00004 -0.00007 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00021 -0.00006 0.00006 0.00031 0.00004 0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00013 0.00003 -0.00005 -0.00006 0.00008 0.00009 -0.00002 0.00005 -0.00013 -0.00007 -0.00012 0.00008 0.00013 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00010 0.00024 0.00018 0.00014 0.00028 0.00144 0.00140 0.00149 0.00131 0.00127 0.00136 0.00000 -0.00002 0.00000 -0.00005 -0.00006 -0.00005 -0.00009 -0.00010 -0.00009 -0.00086 -0.00086 -0.00081 -0.00098 -0.00099 -0.00093 -0.00094 -0.00094 -0.00088 0.00012 0.00011 0.00011 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 -0.00020 -0.00022 -0.00022 -0.00025 -0.00027 -0.00027 -0.00023 -0.00024 -0.00025 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00012 0.00013 0.00014 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 0.00002 3.56254 3.17536 3.72310 3.68459 2.86864 2.08303 2.89259 2.08335 2.08663 2.92523 2.09887 2.09230 2.92841 2.09346 2.09487 2.91723 2.09481 2.09130 2.91782 2.09518 2.09499 2.09003 2.08980 2.08792 2.08849 2.09019 2.08958 1.75316 1.79964 1.68974 1.88713 1.96651 1.86559 1.90721 1.83909 1.99150 1.89060 1.84519 1.83367 1.99233 1.95633 1.93457 1.98004 1.85546 1.91880 1.90935 1.92107 1.87521 1.94974 1.89748 1.92389 1.91317 1.90645 1.87143 1.94783 1.90622 1.91112 1.91361 1.91836 1.86481 1.95533 1.91521 1.90574 1.91327 1.91194 1.85988 1.93837 1.94008 1.93845 1.88083 1.88107 1.88250 1.94156 1.93860 1.93664 1.88178 1.88290 1.87983 -3.01466 1.12235 -1.02465 -1.18668 2.95033 0.80332 -1.04136 3.09942 1.05228 -2.82923 1.31155 -0.73559 1.21716 -2.96687 -0.94229 -2.96786 -0.86871 1.15587 -0.91443 1.18472 -3.07388 3.02928 0.91578 -1.13086 -1.20363 2.96606 0.91941 1.01418 -1.09932 3.13722 3.11594 0.99724 -1.03921 1.04762 -1.07109 -3.10754 -1.00903 -3.12773 1.11900 3.13584 1.00640 -1.02616 -1.04298 3.11077 1.07820 1.00276 -1.12668 3.12394 1.05217 -1.04177 -3.13787 -3.11660 1.07264 -1.02346 -1.07168 3.11757 1.02147 3.13645 -1.05046 1.04008 -1.01619 1.08009 -3.11256 1.01883 3.11511 -1.07754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.004371 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326067e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 3 4 5 6 12 7 13 14 8 15 16 9 17 18 10 19 20 11 21 22 23 24 25 26 27 28 1.8853 1.6804 1.9701 1.9496 1.518 1.1023 1.5307 1.1025 1.1042 1.5479 1.1107 1.1072 1.5496 1.1078 1.1086 1.5437 1.1085 1.1067 1.5441 1.1087 1.1086 1.106 1.1059 1.1049 1.1052 1.1061 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 3 3 4 1 1 1 2 2 6 2 2 2 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 23 23 24 9 9 9 26 26 27 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 5 5 2 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.4414 103.1101 96.8177 108.1283 112.6687 106.8849 109.2765 105.3694 114.1117 108.3275 105.7284 105.0569 114.1448 112.0878 110.846 113.4488 106.3102 109.9388 109.398 110.0693 107.4411 111.7093 108.7216 110.2319 109.6154 109.2302 107.2254 111.6023 109.2194 109.499 109.6408 109.9138 106.8455 112.0335 109.7312 109.1923 109.622 109.5457 106.5634 111.0603 111.1587 111.064 107.7643 107.7772 107.8598 111.2416 111.0743 110.9614 107.8182 107.8819 107.7068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 6 12 1 6 12 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -172.7351 64.3004 -58.7219 -68.002 169.0335 46.0113 -59.7483 177.5034 60.2063 -162.1784 75.0733 -42.2238 69.7385 -169.988 -53.9891 -170.0433 -49.7699 66.2291 -52.3879 67.8856 -176.1155 173.6142 52.5198 -64.7474 -68.9066 169.9991 52.7318 58.1619 -62.9324 179.8004 178.5239 57.1315 -59.549 60.0166 -61.3758 -178.0563 -57.8198 -179.2122 64.1073 179.6822 57.6751 -58.782 -59.744 178.249 61.7918 57.4672 -64.5399 179.003 60.2779 -59.6966 -179.7943 -178.5744 61.4511 -58.6467 -61.4097 178.6158 58.5181 179.7053 -60.187 59.5931 -58.2252 61.8825 -178.3375 58.3728 178.4804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.60299999999995 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921292 0.000000 4.173309 1.484518 0.000000 1.786238 1.865041 2.657308 0.000000 3.270352 1.824415 2.682945 2.777819 0.000000 2.718386 2.745709 3.090012 1.512990 4.143017 0.000000 4.685862 2.713325 3.155770 4.160108 1.523624 5.374829 0.000000 3.236387 4.165683 4.480208 2.529515 5.295633 1.536852 6.658186 0.000000 5.570344 4.126066 4.581423 5.298426 2.526690 6.651698 1.537463 7.801556 0.000000 4.608111 5.264764 5.357307 3.879898 6.620561 2.530262 7.886291 1.526033 9.129307 0.000000 6.977249 5.240082 5.492282 6.638690 3.883770 7.899250 2.532175 9.142735 1.526438 10.400205 0.000000 2.371698 2.503326 2.957526 1.110119 2.877754 2.183326 4.299720 2.743549 5.244430 4.168628 6.642197 0.000000 2.802246 2.417109 3.602328 2.968925 1.105782 4.404509 2.184479 5.424480 2.791856 6.816930 4.208480 3.163018 0.000000 3.551777 2.461942 2.951290 2.881167 1.104232 4.282293 2.172030 5.229389 2.766299 6.608472 4.187091 2.543783 1.769137 0.000000 3.698809 2.851949 2.625757 2.155368 4.370536 1.116369 5.417572 2.179773 6.765399 2.749824 7.903037 2.583928 4.877978 4.448307 0.000000 2.882387 2.951070 3.475362 2.174022 4.525291 1.110106 5.640940 2.174351 6.990915 2.761002 8.163531 3.107723 4.678079 4.901597 1.772054 0.000000 5.316753 2.890709 2.769021 4.433007 2.172452 5.477006 1.112323 6.799674 2.176861 7.920897 2.763483 4.497725 3.103054 2.536584 5.290498 5.808226 0.000000 4.871064 2.876300 3.475378 4.516160 2.179632 5.602635 1.108608 6.980472 2.173383 8.127207 2.751092 4.896962 2.554303 3.097635 5.685594 5.651605 1.771177 0.000000 3.625422 4.455400 4.608897 2.754743 5.329025 2.180175 6.715858 1.107726 7.742198 2.167547 9.115038 2.503217 5.530218 5.032631 2.551050 3.094875 6.798937 7.202692 0.000000 2.814690 4.525767 5.141059 2.785083 5.471370 2.178811 6.908224 1.108981 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1.096237 11.283098 4.838316 7.594339 7.358087 3.762211 3.770789 8.852928 9.081729 2.502540 2.507246 10.090142 9.896409 1.765929 1.766340 0.000000 7.695589 6.198938 6.487960 7.470187 4.696670 8.797506 3.491681 9.970188 2.177142 11.281198 1.096006 7.388019 4.894286 4.866317 8.843491 9.103299 3.770725 3.765131 9.882906 10.130250 2.508056 2.502277 11.563825 11.343730 12.123503 0.000000 7.129939 5.369036 5.728368 6.901779 4.217428 8.094585 2.806688 9.414500 2.184539 10.621777 1.096001 7.073547 4.436483 4.759498 8.131023 8.211753 3.135507 2.570307 9.511133 9.590630 2.537794 3.092628 10.757475 10.681625 11.547472 1.766464 0.000000 7.444776 5.372045 5.322626 6.848991 4.212884 8.007837 2.798618 9.283916 2.183304 10.465994 1.096669 6.807444 4.775070 4.418621 7.857868 8.317912 2.572774 3.106470 9.213775 9.618766 3.092647 2.538264 10.748304 10.382935 11.371261 1.766208 1.766186 0.000000 1.8539900 0.3134867 0.2798590 -9.91072 -9.90355 -9.89999 -9.89897 -9.88299 -9.88191 -9.18996 -7.79510 -7.01525 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1.18989 1.20503 1.23084 1.26181 1.39036 1.43105 1.51328 5.07153 5.19612 5.24670 5.88864 5.90284 5.93681 7.43048 8.69843 22.46667 22.50943 22.57357 22.59193 22.63765 22.64597 22.66476 22.66697 41.51339 191.69366 217.57995 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 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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|28 H 1S|2S 0.74382 1.22405 0.97392 1.01183 1.08076 0.92221 1.80264 1.78518 1.80071 0.22734 0.22876 0.22749 0.92127 0.69976 0.89777 0.96260 0.57081 0.89943 0.74112 1.22722 0.97913 1.00456 1.13612 0.71604 1.79479 1.79453 1.80610 0.21033 0.21003 0.20850 0.66967 0.66338 0.81621 0.39826 0.11773 0.63729 1.13256 0.85916 0.95204 1.06007 1.19552 0.95182 1.24106 0.50123 0.30932 0.50017 1.17447 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1.1312 2.9052 0.5932 -0.5715 17.6002 -34.2459 -30.7154 10.9747 -18.1203 -11.2612 6.7226 -15.4211 -10.4157 1.2111 -4481.6240 -679.0558 -211.6675 49.0572 11.5124 56.1931 5.5194 12.7581 -6.9732 -868.4718 -783.9485 -147.7865 -3.1136 4.7905 15.6456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60299999999995 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122076 0.000000 4.472415 1.680362 0.000000 1.885324 1.970149 2.811592 0.000000 3.483313 1.949635 2.847962 2.931641 0.000000 2.839846 2.856642 3.230401 1.517994 4.307182 0.000000 4.972504 2.832135 3.209610 4.295556 1.530711 5.521158 0.000000 3.393372 4.293053 4.553086 2.563307 5.459034 1.547949 6.775098 0.000000 5.880451 4.263335 4.584895 5.430070 2.549365 6.776866 1.549633 7.883163 0.000000 4.771016 5.390466 5.425857 3.923798 6.798716 2.557107 8.016384 1.543734 9.218931 0.000000 7.336495 5.386166 5.462660 6.782926 3.924979 8.035578 2.565288 9.219592 1.544052 10.480092 0.000000 2.444729 2.499539 2.936894 1.102289 2.870184 2.210535 4.217570 2.821954 5.140690 4.263821 6.529727 0.000000 3.075546 2.486326 3.766900 3.169481 1.102464 4.609945 2.222402 5.689422 2.927409 7.082083 4.341341 3.260892 0.000000 3.536797 2.477659 2.988832 2.824379 1.104190 4.225768 2.198506 5.147469 2.812735 6.548505 4.254902 2.351069 1.816881 0.000000 3.788277 2.861126 2.637534 2.117757 4.439361 1.110677 5.431364 2.184442 6.742491 2.798363 7.871928 2.557434 4.974241 4.337839 0.000000 2.975975 3.076249 3.701425 2.162519 4.723537 1.107195 5.884998 2.190499 7.231276 2.789780 8.445633 3.112598 4.884072 4.871800 1.787918 0.000000 5.477529 2.899940 2.659287 4.429138 2.158439 5.464212 1.107803 6.730391 2.186593 7.857863 2.808249 4.286484 3.107164 2.543133 5.154223 5.900460 0.000000 5.265736 3.041556 3.623834 4.747938 2.178443 5.883033 1.108560 7.251041 2.182171 8.422270 2.784397 4.900268 2.533783 3.111718 5.821170 6.049706 1.784228 0.000000 3.792058 4.543957 4.575242 2.790643 5.438316 2.180526 6.725260 1.108522 7.698143 2.182276 9.037034 2.598427 5.773836 4.916023 2.519700 3.100171 6.616817 7.352093 0.000000 2.961176 4.682217 5.262875 2.812932 5.660582 2.182768 7.088342 1.106669 8.115811 2.184403 9.530100 3.124095 5.682516 5.374658 3.097928 2.549471 7.207472 7.530567 1.778919 0.000000 5.720127 4.619277 5.272228 5.634861 2.779435 7.068542 2.188772 8.128041 1.108722 9.529211 2.182460 5.406693 2.719594 3.123586 7.199232 7.453923 3.102582 2.546642 7.999195 8.213309 0.000000 5.942012 4.535001 4.664509 5.390815 2.779759 6.742295 2.181727 7.691301 1.108623 9.055103 2.181402 4.884723 3.279439 2.587235 6.685407 7.348198 2.525465 3.094843 7.356160 7.945345 1.777389 0.000000 4.874564 5.553635 5.764798 4.248089 7.107997 2.822966 8.313465 2.198502 9.597284 1.105992 10.840015 4.822082 7.298458 7.017075 3.171849 2.601335 8.211508 8.583924 3.108575 2.548275 9.855434 9.551358 0.000000 5.420267 5.434568 5.139377 4.231376 6.928966 2.819792 8.002033 2.199652 9.242500 1.105867 10.404439 4.496100 7.367604 6.668392 2.605680 3.143795 7.693251 8.424284 2.546761 3.110213 9.674240 9.062394 1.786754 0.000000 5.417123 6.365178 6.396781 4.750683 7.637936 3.522216 8.907617 2.197707 10.030403 1.104876 11.333596 4.948223 7.885099 7.288641 3.810158 3.808888 8.766535 9.372764 2.526831 2.529286 10.311871 9.787968 1.786101 1.786937 0.000000 8.055944 6.354574 6.451451 7.611942 4.743025 8.923997 3.530367 10.029424 2.200457 11.340611 1.105177 7.269712 5.055349 4.939533 8.798947 9.380257 3.820666 3.803834 9.780980 10.293277 2.527104 2.526812 11.743600 11.292473 12.148066 0.000000 7.562357 5.535881 5.756012 7.108724 4.249427 8.321943 2.832060 9.605561 2.199023 10.826824 1.106076 7.018273 4.531920 4.816309 8.182045 8.595692 3.179238 2.596553 9.541943 9.891452 2.548520 3.108204 11.082735 10.767666 11.734212 1.786877 0.000000 7.729853 5.464025 5.201399 6.913764 4.247618 8.043420 2.825497 9.234878 2.197352 10.407927 1.105755 6.620126 4.887904 4.482939 7.730002 8.502036 2.615691 3.138216 9.004652 9.666540 3.107694 2.544534 10.810050 10.217043 11.272137 1.787341 1.786076 0.000000 1.5498779 0.2999602 0.2670426 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 27775 LenC2= 5185 LenP2D= 16067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1247.12917201618 -1246.62263253486 0.506539481317 -1247.27314566362 -0.650513128762 -1247.41840083591 -0.145255172285 -1247.57458472761 -0.156183891707 -1247.58936110027 -0.014776372655 -1247.59209767359 -0.002736573316 -1247.59226276038 -0.000165086797 -1247.59226925549 -0.000006495103 -1247.59234063606 -0.000071380569 -1247.59234029328 0.000000342773 -1247.59234065851 -0.000000365229 -1247.59234079200 -0.000000133484 -1247.59234080313 -0.000000011134 -1247.59234080330 -0.000000000175 -1247.59234080335 -0.000000000050 -1247.59234080335 0.000000000002 -1247.59234080 17 1.244222673948e+03 -4.643575325714e+03 1.302550872560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06407371e-01 8.86531225e-01 -2.55082593e-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 28 17 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001355785 0.040983473 0.010604224 -0.001230911 0.124399008 0.085861252 -0.001108060 -0.159515365 -0.062135206 -0.020250479 -0.010581374 -0.019814644 0.026044835 0.022468835 -0.016785574 -0.006464262 -0.009386365 0.000240942 0.004815089 -0.005256937 -0.000414532 -0.000066632 0.004580912 -0.001689013 -0.001315869 0.002015938 -0.001469382 -0.005153191 -0.000572980 -0.001195424 0.005521390 0.000142708 -0.001371918 0.003210005 -0.004273366 0.004254213 -0.001406632 -0.002723036 0.003624498 -0.004487043 -0.005297764 -0.001399866 0.001627118 0.004632774 -0.002064407 0.002107681 0.001986016 -0.000807163 -0.000834420 0.002652509 -0.000316360 -0.000266333 0.001623947 0.000695840 0.001011002 -0.001262913 -0.000798113 0.000434000 -0.001303370 0.000345291 -0.000448600 0.000865628 0.001009035 -0.000768492 -0.000866833 -0.000632456 -0.000286959 0.000837905 0.006488092 0.001184946 -0.005973695 -0.001656920 -0.004947283 0.002173699 -0.002717562 0.005205163 0.002777595 -0.002537916 0.000024757 0.000652789 0.006651880 -0.000795034 -0.005779741 -0.001968813 0.159515365 0.026054618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.63326255382 -1247.63326998477 -0.000007430946 -1247.63326800563 0.000001979141 -1247.63327013991 -0.000002134285 -1247.63327022765 -0.000000087737 -1247.63327022944 -0.000000001793 -1247.63327022969 -0.000000000249 -1247.63327022969 -0.000000000002 -1247.63327022970 -0.000000000006 -1247.63327023 9 1.243158483147e+03 -4.584182754703e+03 1.273711370646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707078 -88.185521 -18.727398 -9.990829 -9.935508 -9.915405 -9.905162 -9.904552 -9.902322 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0.00113 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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|28 H 1S|2S 0.74384 1.22402 0.97422 1.01207 1.08164 0.92962 1.80228 1.78369 1.80121 0.22772 0.22931 0.22781 0.91267 0.67494 0.89977 0.97777 0.60049 0.93930 0.74120 1.22709 0.98106 1.00383 1.13071 0.80899 1.79394 1.79245 1.80336 0.21116 0.21042 0.20966 0.64485 0.63497 0.76611 0.45155 0.26164 0.65407 1.13287 0.85902 0.97259 1.03550 1.20624 0.85942 1.18238 0.53518 0.34373 0.50223 1.17471 0.81374 0.72831 0.85995 0.87514 0.68909 0.91128 0.14619 0.09074 0.30204 1.17442 0.81407 0.72586 0.76334 0.82294 0.89277 0.89982 0.09197 0.18715 0.25308 1.17427 0.81421 0.72462 0.61160 0.84171 0.91221 0.91761 0.00314 0.15179 0.14570 1.17428 0.81426 0.72322 0.62059 0.83916 0.91451 0.91107 0.01796 0.15608 0.14332 1.17430 0.81429 0.72512 0.61089 0.84751 0.91154 0.89254 0.05442 0.15321 0.14673 1.17432 0.81429 0.72550 0.60896 0.85029 0.89633 0.90026 0.05576 0.15209 0.16550 1.17426 0.81438 0.72511 0.68690 0.88036 0.90408 0.91779 0.16141 0.19861 0.22337 1.17426 0.81437 0.72520 0.68563 0.87746 0.90586 0.91773 0.15782 0.20371 0.22401 0.50594 0.17262 0.50748 0.22829 0.50810 0.22971 0.50122 0.24996 0.50854 0.26363 0.50605 0.25206 0.51175 0.28706 0.51299 0.28896 0.51226 0.27412 0.51389 0.29146 0.51328 0.28671 0.51044 0.27631 0.51031 0.27357 0.51073 0.26764 0.51095 0.27004 0.51054 0.27854 0.51027 0.27186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O C C C C C C C C H H H H H H H H H H H H H H H H H -0.042362 0.672946 -0.629160 -0.591187 -0.625411 -0.296854 -0.314457 -0.330567 -0.343301 -0.686280 -0.686044 0.321432 0.264220 0.262191 0.248824 0.227826 0.241885 0.201187 0.198053 0.213625 0.194648 0.200007 0.213243 0.216113 0.221632 0.219004 0.210920 0.217867 0.00000 1.14245001e-01 8.57722159e-01 -2.29255492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2904 2.1801 -0.5827 2.2752 -72.7544 -94.8884 -82.5302 4.0136 0.9872 0.0153 10.6366 -11.4974 0.8608 4.0136 0.9872 0.0153 22.2776 -53.5749 -47.9582 14.5163 -23.2707 -17.0081 9.1662 -20.0124 -18.3676 2.1599 -4583.1652 -769.8437 -276.8865 78.2891 22.0138 84.1095 -11.9151 20.0633 -26.1933 -915.2556 -811.4326 -174.8888 -9.3857 8.6588 24.5222 0 -1247.6332702 2.807E-9 8.585E-6 7.9080629,-8.5480346,0.6399717,2.9840435,0.7339884,0.0114056 C01 [X(C8H17Cl1O1S1)] 0.114245 0.8577222 -0.2292555 @ 0.000005123 -0.000025303 -0.000008902 -0.000018037 -0.000013670 0.000008039 0.000006726 0.000001162 0.000008305 0.000017873 0.000054369 0.000007985 0.000010417 0.000004723 -0.000006811 -0.000016038 -0.000020384 -0.000000889 0.000006165 -0.000001241 0.000000134 -0.000001347 0.000000950 -0.000001084 0.000002267 -0.000000402 -0.000001238 0.000000720 0.000002023 -0.000001187 -0.000001475 0.000003509 -0.000002011 -0.000010165 -0.000008746 -0.000005276 -0.000004806 0.000000923 0.000000724 0.000002178 0.000002396 -0.000004274 0.000003498 0.000003222 0.000000454 0.000001126 0.000001832 -0.000000087 -0.000004127 -0.000000036 0.000002240 -0.000001619 0.000005711 0.000000552 0.000001579 -0.000003329 -0.000001651 -0.000000275 -0.000001429 -0.000001926 0.000000734 0.000001704 -0.000002621 -0.000000775 -0.000002419 -0.000000155 -0.000000745 0.000000743 0.000003012 0.000001276 -0.000004617 0.000002005 -0.000001853 -0.000002773 -0.000002036 0.000002429 0.000000850 -0.000000269 -0.000000051 0.000002805 0.000004991 -0.000000799 -0.000002574 0.000001976 179.60299999999995 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000298577 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.60299999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8095.inp" -scrdir="/scratch/" chk=000298577-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 000298577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000082 0.000022 0.110548 0.031838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.356781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.6796240929 160 356 160 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60299999999995 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122076 0.000000 4.472415 1.680362 0.000000 1.885324 1.970149 2.811591 0.000000 3.483313 1.949636 2.847962 2.931641 0.000000 2.839846 2.856643 3.230401 1.517995 4.307182 0.000000 4.972504 2.832135 3.209610 4.295555 1.530711 5.521158 0.000000 3.393372 4.293053 4.553086 2.563307 5.459034 1.547948 6.775098 0.000000 5.880451 4.263335 4.584895 5.430069 2.549365 6.776866 1.549633 7.883163 0.000000 4.771015 5.390466 5.425857 3.923798 6.798716 2.557106 8.016384 1.543734 9.218931 0.000000 7.336495 5.386167 5.462661 6.782925 3.924979 8.035578 2.565288 9.219592 1.544052 10.480092 0.000000 2.444729 2.499540 2.936894 1.102289 2.870185 2.210535 4.217570 2.821954 5.140690 4.263821 6.529727 0.000000 3.075546 2.486326 3.766901 3.169481 1.102464 4.609946 2.222402 5.689422 2.927409 7.082084 4.341341 3.260893 0.000000 3.536796 2.477659 2.988832 2.824378 1.104189 4.225768 2.198506 5.147469 2.812735 6.548505 4.254902 2.351069 1.816880 0.000000 3.788276 2.861125 2.637533 2.117757 4.439361 1.110677 5.431363 2.184442 6.742491 2.798363 7.871928 2.557434 4.974241 4.337839 0.000000 2.975975 3.076250 3.701425 2.162519 4.723537 1.107195 5.884998 2.190499 7.231276 2.789780 8.445634 3.112598 4.884073 4.871800 1.787918 0.000000 5.477529 2.899941 2.659287 4.429138 2.158439 5.464212 1.107803 6.730391 2.186592 7.857863 2.808249 4.286485 3.107164 2.543133 5.154223 5.900461 0.000000 5.265736 3.041557 3.623835 4.747938 2.178443 5.883033 1.108559 7.251042 2.182170 8.422270 2.784396 4.900269 2.533783 3.111718 5.821170 6.049707 1.784228 0.000000 3.792058 4.543957 4.575241 2.790644 5.438316 2.180526 6.725259 1.108523 7.698143 2.182276 9.037034 2.598426 5.773836 4.916023 2.519700 3.100171 6.616816 7.352093 0.000000 2.961176 4.682216 5.262874 2.812932 5.660582 2.182767 7.088341 1.106669 8.115810 2.184403 9.530100 3.124094 5.682516 5.374657 3.097928 2.549470 7.207472 7.530567 1.778919 0.000000 5.720127 4.619277 5.272228 5.634861 2.779434 7.068542 2.188772 8.128041 1.108722 9.529210 2.182460 5.406693 2.719593 3.123586 7.199231 7.453923 3.102582 2.546642 7.999195 8.213308 0.000000 5.942012 4.535002 4.664509 5.390816 2.779760 6.742296 2.181727 7.691302 1.108623 9.055104 2.181402 4.884724 3.279440 2.587236 6.685408 7.348199 2.525464 3.094843 7.356160 7.945345 1.777390 0.000000 4.874564 5.553635 5.764798 4.248090 7.107998 2.822966 8.313465 2.198502 9.597284 1.105993 10.840016 4.822082 7.298459 7.017076 3.171849 2.601335 8.211509 8.583924 3.108576 2.548275 9.855434 9.551359 0.000000 5.420267 5.434568 5.139377 4.231377 6.928966 2.819792 8.002033 2.199652 9.242500 1.105867 10.404439 4.496100 7.367605 6.668392 2.605681 3.143795 7.693252 8.424284 2.546761 3.110213 9.674240 9.062395 1.786753 0.000000 5.417122 6.365178 6.396781 4.750683 7.637936 3.522215 8.907617 2.197706 10.030402 1.104876 11.333596 4.948222 7.885099 7.288640 3.810158 3.808888 8.766535 9.372764 2.526831 2.529286 10.311871 9.787968 1.786101 1.786938 0.000000 8.055944 6.354575 6.451451 7.611942 4.743025 8.923997 3.530367 10.029424 2.200457 11.340611 1.105177 7.269712 5.055349 4.939534 8.798947 9.380258 3.820665 3.803833 9.780979 10.293276 2.527105 2.526812 11.743600 11.292474 12.148066 0.000000 7.562358 5.535881 5.756013 7.108724 4.249427 8.321944 2.832061 9.605561 2.199024 10.826824 1.106076 7.018273 4.531920 4.816309 8.182045 8.595693 3.179237 2.596553 9.541943 9.891451 2.548521 3.108204 11.082736 10.767667 11.734212 1.786877 0.000000 7.729852 5.464025 5.201398 6.913763 4.247618 8.043420 2.825497 9.234878 2.197352 10.407927 1.105755 6.620126 4.887904 4.482938 7.730001 8.502036 2.615690 3.138215 9.004651 9.666539 3.107694 2.544533 10.810050 10.217042 11.272136 1.787341 1.786076 0.000000 C8H17ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60299999999995 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,1,3,2/CRV:10.1,11.3/rA:28ClS3O1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s5;s6;s7;s8;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5498779 0.2999602 0.2670426 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= 5886 NPrTT= 27775 LenC2= 5185 LenP2D= 16067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1247.13483426319 -1245.90503046299 1.229803800202 -1247.00337666176 -1.098346198772 -1246.93420115273 0.069175509026 -1247.58274466884 -0.648543516110 -1247.61358150823 -0.030836839383 -1247.62636954898 -0.012788040749 -1247.63264032111 -0.006270772134 -1247.63315174619 -0.000511425080 -1247.63315667505 -0.000004928856 -1247.63315762884 -0.000000953791 -1247.63326328028 -0.000105651446 -1247.63326334095 -0.000000060665 -1247.63326306969 0.000000271260 -1247.63326339360 -0.000000323912 -1247.63326339980 -0.000000006203 -1247.63326340005 -0.000000000251 -1247.63326340007 -0.000000000013 -1247.63326340006 0.000000000003 -1247.63326340 19 1.243158522378e+03 -4.584182759859e+03 1.273711349988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048481. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.52D-15 1.15D-09 XBig12= 2.48D+02 6.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.52D-15 1.15D-09 XBig12= 1.76D+02 3.78D+00. 84 vectors produced by pass 2 Test12= 6.52D-15 1.15D-09 XBig12= 3.88D-01 7.45D-02. 84 vectors produced by pass 3 Test12= 6.52D-15 1.15D-09 XBig12= 6.91D-05 6.92D-04. 39 vectors produced by pass 4 Test12= 6.52D-15 1.15D-09 XBig12= 2.91D-09 6.28D-06. 3 vectors produced by pass 5 Test12= 6.52D-15 1.15D-09 XBig12= 9.36D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.332 0.993 123.361 0.453 -0.163 89.756 215.170 12.166 281.186 0.825 -4.812 156.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.400S 2018-04-19T00:12:35.000+02:00 -100.70708 -88.18552 -18.72739 -9.99083 -9.93551 -9.91540 -9.90516 -9.90455 -9.90232 -9.88872 -9.88665 -9.18569 -7.78235 -7.01119 -6.99823 -6.99755 -5.80275 -5.80119 -5.79523 -0.87697 -0.79358 -0.73785 -0.72337 -0.68948 -0.66326 -0.62517 -0.57243 -0.54655 -0.53300 -0.52715 -0.44142 -0.43557 -0.42131 -0.41026 -0.39452 -0.38622 -0.38201 -0.37576 -0.35303 -0.34137 -0.33543 -0.32597 -0.32207 -0.30879 -0.30543 -0.30283 -0.29543 -0.29352 -0.28951 -0.27586 -0.26998 -0.20182 -0.18261 -0.05133 -0.04043 -0.01735 -0.00185 0.07384 0.08396 0.08989 0.10622 0.11207 0.12280 0.12562 0.13255 0.14037 0.14902 0.15637 0.16117 0.16758 0.17458 0.17476 0.17568 0.18686 0.19369 0.20407 0.21028 0.22382 0.23349 0.23669 0.24520 0.26379 0.26834 0.27063 0.28597 0.29037 0.29871 0.30366 0.31202 0.32197 0.33457 0.34050 0.35544 0.37035 0.38089 0.40406 0.41872 0.42804 0.43689 0.44852 0.47092 0.47758 0.48608 0.54955 0.56142 0.58069 0.59163 0.67059 0.70301 0.70927 0.72265 0.76131 0.79257 0.80899 0.86041 0.87131 0.89065 0.90483 0.93430 0.96286 0.97020 0.98000 0.99438 1.00643 1.01980 1.04559 1.07377 1.07756 1.08339 1.09713 1.11625 1.13888 1.14516 1.16399 1.18866 1.20007 1.21491 1.23930 1.37710 1.39481 1.44886 5.07782 5.13865 5.22467 5.88713 5.90654 5.92160 7.42526 8.66628 22.45404 22.49285 22.56494 22.58204 22.62828 22.63448 22.65348 22.65921 41.42925 191.67323 217.53802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O C C C C C C C C H H H H H H H H H H H H H H H H H -0.042388 0.672904 -0.629159 -0.591120 -0.625426 -0.296795 -0.314448 -0.330607 -0.343296 -0.686260 -0.686038 0.321409 0.264228 0.262194 0.248806 0.227815 0.241894 0.201182 0.198060 0.213625 0.194648 0.200003 0.213239 0.216113 0.221632 0.219001 0.210917 0.217866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O C C C C C C C C -0.042388 0.672904 -0.629159 -0.269712 -0.099003 0.179825 0.128629 0.081079 0.051354 -0.035275 -0.038254 0.00000 -8.37612826e-02 8.46547158e-01 2.78688592e-01 1.65332480e+02 9.92687388e-01 1.23360736e+02 4.52744735e-01 -1.62823631e-01 8.97563595e+01 -6.0018 -0.0016 -0.0010 0.0025 3.0544 7.0469 23.7221 28.6531 53.4014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8621 28.3895 53.3925 72.6787 82.3384 86.4967 115.5343 133.1310 143.6313 190.0229 221.3664 231.7737 236.4044 244.3486 281.6100 308.7122 373.3303 393.9679 447.9882 590.5313 600.8413 649.5912 742.2939 754.4035 777.0341 797.7483 877.6994 889.3416 895.1277 911.5645 1023.4059 1030.2744 1051.6327 1060.6724 1074.5311 1087.9936 1103.2163 1115.7647 1140.9033 1199.9373 1204.2835 1220.4006 1256.2231 1275.5253 1290.2459 1296.0055 1303.0565 1312.6855 1347.2795 1351.4939 1392.2307 1393.4836 1413.0497 1445.9523 1470.3292 1474.4300 1476.0941 1477.5360 1478.1499 1485.6291 1488.3304 2969.8468 2970.3777 2977.5315 2978.3411 2980.6012 2983.9731 3014.8841 3021.8154 3027.7575 3045.5689 3048.7344 3075.1977 3077.0143 3077.8192 3080.0919 3082.2638 3115.8435 2.9587 3.2607 3.9186 2.3540 2.1052 2.5419 2.1908 3.6242 5.6883 3.9393 2.1211 1.4411 1.3961 4.0534 3.6242 3.7541 6.2242 3.1145 3.1774 4.8115 4.8867 6.2188 1.0792 1.1222 1.9735 2.4378 1.2740 1.8577 1.7984 1.2557 2.8012 2.7018 1.1845 1.9610 2.5379 1.8036 2.0323 2.1892 1.2819 1.5167 1.4225 1.2456 1.2323 1.2052 1.1343 1.0662 1.2876 1.2589 1.4870 1.4935 1.2084 1.2081 1.1062 1.0790 1.0663 1.0577 1.0534 1.0529 1.0416 1.0750 1.0840 1.0585 1.0602 1.0366 1.0357 1.0596 1.0617 1.1002 1.0561 1.0970 1.1035 1.1015 1.1005 1.1000 1.1000 1.0994 1.0904 1.1087 0.0009 0.0015 0.0066 0.0073 0.0084 0.0112 0.0172 0.0378 0.0691 0.0838 0.0612 0.0456 0.0460 0.1426 0.1693 0.2108 0.5111 0.2848 0.3757 0.9886 1.0394 1.5461 0.3504 0.3763 0.7020 0.9141 0.5782 0.8657 0.8490 0.6148 1.7286 1.6897 0.7718 1.2999 1.7265 1.2579 1.4574 1.6058 0.9831 1.2867 1.2155 1.0930 1.1458 1.1553 1.1126 1.0551 1.2881 1.2781 1.5903 1.6073 1.3800 1.3822 1.3014 1.3291 1.3582 1.3547 1.3523 1.3543 1.3409 1.3979 1.4148 5.5005 5.5113 5.4144 5.4130 5.5462 5.5696 5.8922 5.6819 5.9251 6.0306 6.0321 6.1320 6.1364 6.1392 6.1451 6.1032 6.3419 0.5213 3.5665 0.4724 1.9544 0.8893 3.4360 0.1183 6.4872 6.2077 5.5029 3.6613 0.4318 1.2037 0.1400 5.8476 2.2177 8.4759 0.6545 2.3286 27.1777 8.5877 6.6628 10.8906 15.3594 21.2175 16.7129 5.9462 4.6932 4.4424 3.6646 4.8809 3.3577 0.0022 2.5170 1.3146 24.6054 4.4966 8.9040 27.9298 0.8005 7.0154 1.6445 10.3994 0.1411 7.8208 1.7077 7.9611 2.6156 12.7551 4.6781 8.1795 8.5309 4.4027 7.8885 1.5826 3.7725 6.7123 8.6660 14.1276 14.0391 18.9918 15.1633 0.6442 39.7594 33.9875 37.5238 27.9953 7.0623 14.0575 3.1947 12.2546 5.8068 59.7505 48.4139 48.6921 44.2362 23.9014 14.8794 17 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 -0.01 -0.01 -0.04 0.08 0.07 -0.06 0.05 0.02 0.00 0.02 0.01 -0.12 0.17 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.05 0.04 -0.07 -0.04 0.00 -0.01 0.04 0.05 -0.11 -0.07 0.14 -0.19 0.06 0.01 0.04 0.09 -0.05 0.36 -0.04 -0.33 0.18 0.03 0.01 0.01 -0.03 0.00 -0.03 -0.13 -0.02 -0.14 0.05 0.18 -0.02 0.09 0.05 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