Gaussian 09 GINC-KIMIK2072 CBGUSER 000221872 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 314.1135999999998 0 1 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12126.inp" -scrdir="/scratch/" chk=000221872.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 000221872 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 17 3 4 5 6 7 19 11 12 8 9 13 20 14 21 13 14 18 15 22 16 23 24 25 17 26 17 27 28 29 30 1.9112 1.4478 1.4425 1.7189 1.7323 1.4239 1.0282 1.3988 1.3977 1.4066 1.4115 1.3947 1.095 1.3931 1.087 1.4032 1.4044 1.4942 1.3983 1.0978 1.3992 1.0965 1.09 1.0895 1.3973 1.0914 1.3967 1.0915 1.1003 1.0979 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 2 2 7 2 2 11 5 5 8 7 7 13 7 7 14 13 13 14 6 6 15 6 6 16 8 8 10 9 9 10 11 11 17 12 12 17 1 1 15 10 10 10 28 28 29 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 6 5 6 6 7 19 19 11 12 12 8 9 9 13 20 20 14 21 21 14 18 18 15 22 22 16 23 23 10 24 24 10 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 121.2259 103.1156 109.166 109.5901 108.937 103.257 125.8376 118.7701 115.2201 119.3697 120.3469 120.2816 121.7683 118.3512 119.8773 119.5676 121.1504 119.2217 119.7461 120.4608 119.7928 119.0426 120.5278 120.4191 120.1876 120.2119 119.5985 120.1411 120.512 119.3461 121.0 119.1435 119.8527 120.7499 119.4072 119.8429 118.8159 120.1674 121.0166 118.859 120.1067 121.0343 119.1299 119.1572 121.7128 110.6879 112.3067 112.2799 107.1521 107.2172 106.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 6 6 3 3 4 4 5 5 2 2 19 19 2 2 12 12 2 2 11 11 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 14 14 18 18 13 13 18 18 13 13 13 14 14 14 6 6 22 22 6 6 23 23 11 11 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 19 7 19 7 19 11 12 11 12 11 12 8 9 8 9 15 22 15 22 16 23 16 23 13 20 13 20 14 21 14 21 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 -170.2301 4.7591 -39.8448 135.1444 76.1153 -108.8955 -11.2317 168.2671 -145.6179 33.8809 97.958 -82.5432 19.1254 -160.2297 -156.0199 24.625 179.9403 0.4475 0.4412 -179.0517 -179.9976 -0.3179 -0.5034 179.1763 -177.975 4.8697 1.3705 -175.7849 178.3179 -1.5118 -1.0498 179.1206 -0.5599 -179.8419 176.6506 -2.6314 -0.0919 179.9408 179.7389 -0.2284 -0.57 178.7069 -179.4023 -0.1254 0.8976 -179.1352 179.7312 -0.3016 90.2237 -29.4896 -149.998 -88.5924 151.6942 31.1859 -0.0716 -179.9416 179.4243 -0.4456 0.1944 -179.8738 -179.489 0.4427 179.8518 -0.2403 -0.2794 179.6285 -179.913 0.1791 0.1559 -179.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9180 NPrTT= 45849 LenC2= 8323 LenP2D= 26721. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.55D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00617 0.01025 0.01324 0.01481 0.01570 0.01797 0.02011 0.02032 0.02067 0.02078 0.02104 0.02106 0.02111 0.02115 0.02117 0.02119 0.02119 0.02127 0.02128 0.02132 0.02160 0.02360 0.07134 0.07272 0.09085 0.09650 0.10705 0.12718 0.14149 0.14518 0.15862 0.15977 0.15991 0.15999 0.16000 0.16004 0.16009 0.16014 0.16067 0.16095 0.16209 0.18307 0.18687 0.22002 0.22031 0.22411 0.22498 0.23184 0.23548 0.24286 0.25001 0.25008 0.25044 0.25951 0.26166 0.33226 0.33713 0.33917 0.33924 0.34079 0.34093 0.34305 0.34646 0.34671 0.34837 0.34908 0.35514 0.40449 0.41512 0.41868 0.41911 0.42454 0.43411 0.44791 0.45200 0.45806 0.45875 0.46072 0.46122 0.46846 0.50099 0.53646 0.97208 RFO step: Lambda=-6.15622848D-08. 1 2 0.00096581 0.00000065 0.00000065 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D67 D68 D69 D70 3.69955 3.07219 3.06673 3.71410 3.58349 2.68622 1.96088 2.65516 2.65475 2.69041 2.69153 2.65960 2.06726 2.66207 2.07444 2.68750 2.68394 2.86735 2.67047 2.06928 2.67140 2.06795 2.07215 2.07229 2.67012 2.06606 2.66867 2.06582 2.09325 2.08620 2.08664 2.15851 1.81455 1.87569 1.84252 1.86394 1.89711 2.02160 1.79258 1.99706 2.05889 2.06811 2.15616 2.07089 2.13157 2.08013 2.09160 2.07412 2.11744 2.09744 2.09066 2.09497 2.06065 2.11154 2.11072 2.06252 2.10451 2.11560 2.06154 2.10671 2.11465 2.12113 2.07992 2.08192 2.11447 2.08473 2.08387 2.07746 2.10019 2.10552 2.07843 2.09831 2.10644 2.07623 2.07677 2.13015 1.93545 1.94804 1.94838 1.87042 1.87055 1.88734 2.90698 0.71740 -1.08138 3.01222 0.91293 -1.27665 -0.34232 2.79401 -2.69155 0.44478 1.61138 -1.53548 1.23210 -1.94674 -2.97025 0.13409 -3.14025 0.03671 0.00689 -3.09933 3.13575 -0.03111 -0.01142 3.10490 3.09987 -0.03415 -0.00559 -3.13961 -3.06558 0.05965 0.03857 -3.11938 -0.02507 3.13898 3.10876 -0.01038 -0.04185 3.11596 3.11615 -0.00923 0.02223 3.14134 -3.09432 0.02480 0.01142 3.13681 3.12797 -0.02982 1.56339 -0.52073 -2.63528 -1.55244 2.64663 0.53208 0.00581 -3.12946 3.11180 -0.02347 0.00311 3.14009 -3.11309 0.02388 3.13713 -0.01401 -0.01080 3.12124 3.14148 0.00944 0.00452 -3.12751 0.00003 0.00000 -0.00005 0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 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0.00000 0.00000 0.00002 -0.00011 -0.00009 0.00006 -0.00003 0.00017 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00012 -0.00005 -0.00003 0.00005 0.00006 0.00004 0.00003 0.00001 0.00001 -0.00006 0.00003 -0.00004 -0.00050 -0.00048 -0.00050 -0.00052 -0.00050 -0.00052 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00004 0.00056 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00007 -0.00003 -0.00001 0.00000 0.00005 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00015 0.00018 0.00005 0.00007 -0.00001 -0.00016 -0.00015 -0.00018 0.00000 -0.00004 0.00005 -0.00001 -0.00012 0.00009 0.00002 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00026 -0.00002 -0.00029 -0.00005 -0.00034 -0.00010 -0.00026 -0.00025 -0.00010 -0.00009 -0.00010 -0.00009 0.00059 0.00048 0.00022 0.00010 -0.00005 0.00005 -0.00006 0.00004 0.00001 -0.00005 0.00002 -0.00004 -0.00013 -0.00010 -0.00002 0.00001 -0.00011 0.00028 -0.00022 0.00016 0.00016 0.00006 0.00013 0.00003 0.00034 0.00014 -0.00004 -0.00024 -0.00005 0.00005 0.00005 0.00015 -0.00021 -0.00001 -0.00031 -0.00010 -0.00161 -0.00157 -0.00157 -0.00151 -0.00147 -0.00147 0.00010 0.00008 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00003 -0.00011 -0.00001 -0.00009 -0.00001 0.00007 -0.00001 0.00007 0.00016 -0.00011 -0.00009 0.00081 -0.00024 0.00002 0.00007 0.00008 0.00007 0.00004 -0.00004 0.00000 0.00000 0.00006 0.00002 0.00005 0.00003 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00022 0.00032 0.00001 -0.00005 0.00013 -0.00021 -0.00013 -0.00021 0.00001 -0.00001 0.00014 -0.00012 -0.00019 0.00014 0.00006 -0.00002 -0.00009 0.00011 -0.00005 0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00007 -0.00008 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00008 -0.00005 0.00000 0.00007 0.00009 -0.00070 -0.00048 -0.00081 -0.00058 -0.00078 -0.00056 -0.00026 -0.00024 -0.00008 -0.00005 0.00001 0.00004 0.00007 0.00006 -0.00032 -0.00032 -0.00002 0.00006 -0.00005 0.00003 0.00000 -0.00008 0.00003 -0.00004 -0.00014 -0.00009 -0.00013 -0.00008 -0.00004 0.00025 -0.00005 0.00024 0.00015 0.00007 0.00010 0.00002 0.00022 0.00009 -0.00007 -0.00020 0.00001 0.00009 0.00008 0.00016 -0.00020 -0.00007 -0.00027 -0.00014 -0.00211 -0.00204 -0.00207 -0.00203 -0.00197 -0.00199 0.00008 0.00005 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00006 -0.00001 -0.00008 0.00002 -0.00005 -0.00002 0.00006 -0.00003 0.00004 3.69971 3.07209 3.06663 3.71491 3.58324 2.68625 1.96095 2.65524 2.65483 2.69045 2.69149 2.65960 2.06727 2.66213 2.07446 2.68755 2.68396 2.86742 2.67044 2.06929 2.67137 2.06796 2.07217 2.07231 2.67013 2.06607 2.66868 2.06582 2.09326 2.08622 2.08663 2.15829 1.81487 1.87570 1.84247 1.86407 1.89690 2.02147 1.79237 1.99708 2.05888 2.06825 2.15604 2.07069 2.13171 2.08019 2.09158 2.07403 2.11755 2.09739 2.09070 2.09498 2.06064 2.11151 2.11076 2.06259 2.10444 2.11560 2.06162 2.10664 2.11464 2.12113 2.07991 2.08193 2.11450 2.08470 2.08387 2.07744 2.10020 2.10553 2.07840 2.09832 2.10646 2.07621 2.07676 2.13018 1.93544 1.94796 1.94833 1.87041 1.87062 1.88743 2.90629 0.71692 -1.08218 3.01164 0.91215 -1.27721 -0.34258 2.79377 -2.69163 0.44473 1.61139 -1.53544 1.23217 -1.94669 -2.97056 0.13377 -3.14027 0.03678 0.00684 -3.09930 3.13575 -0.03118 -0.01139 3.10486 3.09973 -0.03423 -0.00572 -3.13969 -3.06562 0.05990 0.03852 -3.11915 -0.02491 3.13905 3.10886 -0.01036 -0.04162 3.11605 3.11608 -0.00943 0.02224 3.14143 -3.09423 0.02496 0.01122 3.13674 3.12770 -0.02997 1.56128 -0.52278 -2.63735 -1.55447 2.64466 0.53009 0.00589 -3.12941 3.11178 -0.02351 0.00308 3.14007 -3.11305 0.02394 3.13713 -0.01409 -0.01078 3.12119 3.14146 0.00950 0.00449 -3.12747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.004944 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 17 3 4 5 6 7 19 11 12 8 9 13 20 14 21 13 14 18 15 22 16 23 24 25 17 26 17 27 28 29 30 1.9577 1.6257 1.6228 1.9654 1.8963 1.4215 1.0377 1.405 1.4048 1.4237 1.4243 1.4074 1.0939 1.4087 1.0977 1.4222 1.4203 1.5173 1.4132 1.095 1.4136 1.0943 1.0965 1.0966 1.413 1.0933 1.4122 1.0932 1.1077 1.104 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 5 2 2 7 2 2 11 5 5 8 7 7 13 7 7 14 13 13 14 6 6 15 6 6 16 8 8 10 9 9 10 11 11 17 12 12 17 1 1 15 10 10 10 28 28 29 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 6 5 6 6 7 19 19 11 12 12 8 9 9 13 20 20 14 21 21 14 18 18 15 22 22 16 23 23 10 24 24 10 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 123.6738 103.9662 107.469 105.5685 106.7959 108.6965 115.8292 102.7073 114.4233 117.966 118.4942 123.539 118.6531 122.1301 119.1829 119.8396 118.8383 121.3206 120.1747 119.7859 120.0328 118.0666 120.9823 120.9353 118.1735 120.5798 121.2149 118.1178 120.7057 121.1604 121.5319 119.1706 119.2852 121.1505 119.446 119.3971 119.0299 120.3318 120.6373 119.0851 120.224 120.6904 118.959 118.9902 122.0486 110.8932 111.6145 111.6342 107.1669 107.1745 108.1368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 3 3 4 4 6 6 3 3 4 4 5 5 2 2 19 19 2 2 12 12 2 2 11 11 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 14 14 18 18 13 13 18 18 13 13 13 14 14 14 6 6 22 22 6 6 23 23 11 11 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 19 7 19 7 19 11 12 11 12 11 12 8 9 8 9 15 22 15 22 16 23 16 23 13 20 13 20 14 21 14 21 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 166.558 41.1039 -61.9584 172.5876 52.3072 -73.1468 -19.6135 160.0849 -154.2144 25.4839 92.3252 -87.9765 70.5942 -111.5402 -170.1826 7.683 -179.9231 2.1033 0.395 -177.5786 179.6655 -1.7824 -0.6542 177.8979 177.6095 -1.9564 -0.3202 -179.8862 -175.6447 3.4179 2.21 -178.7274 -1.4363 179.8501 178.1186 -0.595 -2.3976 178.5312 178.5421 -0.529 1.2735 179.9857 -177.2913 1.4209 0.6542 179.7258 179.2196 -1.7087 89.5755 -29.8357 -150.9907 -88.948 151.6408 30.4858 0.3329 -179.305 178.2929 -1.345 0.1781 179.9136 -178.3671 1.3685 179.7445 -0.8029 -0.6188 178.8338 179.9935 0.5411 0.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 314.1135999999998 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418631 0.000000 7.020322 1.447763 0.000000 7.027046 1.442453 2.518319 0.000000 7.016953 1.718932 2.485993 2.588065 0.000000 4.686406 1.732274 2.596830 2.589065 2.705765 0.000000 7.295747 2.801487 3.850913 3.160579 1.423907 3.455865 0.000000 7.436823 3.205844 4.501226 2.938758 2.472834 3.774969 1.406579 0.000000 7.810765 4.044339 4.901786 4.562880 2.434897 4.500518 1.411506 2.439025 0.000000 8.497313 5.437657 6.628971 5.369801 4.234668 5.733077 2.811540 2.435122 2.431817 0.000000 4.169971 2.708170 2.908419 3.797920 3.572137 1.398796 4.502829 5.055194 5.329580 6.833213 0.000000 4.170960 2.720486 3.878818 3.005343 3.428460 1.397736 3.648411 3.544873 4.655731 5.310141 2.425296 0.000000 8.038699 4.585887 5.888663 4.242051 3.736724 4.958659 2.420668 1.394681 2.798093 1.403162 6.212478 4.462544 0.000000 8.389066 5.203050 6.197919 5.485150 3.712865 5.529855 2.425747 2.803480 1.393079 1.404424 6.439221 5.384969 2.419628 0.000000 2.864449 4.012544 4.301178 4.954044 4.758380 2.424653 5.476228 5.934487 6.161259 7.474213 1.398311 2.806737 6.926172 7.124203 0.000000 2.864345 4.021243 5.013103 4.372952 4.650711 2.423936 4.793595 4.706155 5.584281 6.103062 2.805680 1.399197 5.401174 6.180844 2.440237 0.000000 1.911215 4.507427 5.160419 5.163950 5.181678 2.775196 5.576937 5.768004 6.253645 7.133224 2.406475 2.407253 6.557928 6.990786 1.397275 1.396670 0.000000 9.424293 6.895524 8.114723 6.728821 5.728765 7.102851 4.305685 3.802586 3.799217 1.494156 8.197946 6.525187 2.516202 2.515924 8.724039 7.163746 8.239916 0.000000 7.552266 2.390262 2.594422 3.416423 1.028237 3.384858 2.081464 3.331903 2.592331 4.754770 3.939899 4.285080 4.484692 3.970706 5.146507 5.416770 5.758329 6.225022 0.000000 7.391292 2.858485 4.199580 2.146927 2.737889 3.539727 2.184286 1.095044 3.438872 3.418735 4.913141 3.290803 2.153003 3.897178 5.840653 4.552293 5.671104 4.667984 3.693583 0.000000 7.994964 4.338322 4.917363 5.118243 2.657770 4.781259 2.174766 3.426897 1.087016 3.413642 5.361619 5.161896 3.885090 2.151064 6.195251 6.021479 6.472874 4.665942 2.402204 4.344046 0.000000 5.026987 2.856436 2.492380 4.104806 3.689195 2.169638 4.853235 5.586432 5.628983 7.399847 1.097830 3.420731 6.827760 6.864715 2.162624 3.903467 3.402988 8.820956 3.801099 5.456216 5.494471 0.000000 5.023828 2.882666 4.243593 2.695060 3.441453 2.170774 3.338525 2.836845 4.437570 4.664320 3.421689 1.096501 3.645852 4.988440 3.903198 2.159599 3.400541 5.818410 4.421366 2.458267 5.143344 4.329746 0.000000 8.392474 5.203172 6.559644 4.593626 4.616573 5.527029 3.405055 2.147968 3.887982 2.163203 6.844951 4.849974 1.089960 3.409665 7.496686 5.720427 6.991134 2.726180 5.434986 2.460473 4.974968 7.530362 3.883287 0.000000 8.977556 6.151103 7.049280 6.531192 4.582126 6.418472 3.411371 3.892962 2.149002 2.163867 7.206003 6.298718 3.409029 1.089515 7.816637 6.982820 7.698061 2.724854 4.668810 4.986436 2.468155 7.587859 5.975878 4.313116 0.000000 2.981812 4.871554 4.907915 5.900490 5.580263 3.414261 6.383237 6.949313 6.969787 8.420784 2.163386 3.898125 7.947127 7.969101 1.091394 3.430140 2.171433 9.666627 5.823445 6.886482 6.872605 2.489042 4.994573 8.554426 8.586829 0.000000 2.982231 4.884019 5.988534 5.018991 5.415769 3.413228 5.318141 5.007045 6.043518 6.150488 3.897161 2.163611 5.454984 6.418283 3.430439 1.091483 2.171147 7.028235 6.242651 4.861874 6.591072 4.994939 2.484115 5.610034 7.196702 4.333863 0.000000 10.448633 7.421834 8.579774 7.170512 6.206261 7.838199 4.803082 4.295854 4.285898 2.145875 8.972231 7.351640 3.044236 3.032115 9.602360 8.098118 9.188763 1.100308 6.632250 5.107577 5.107123 9.525282 6.597473 3.154793 3.135432 10.551811 8.001875 0.000000 9.294871 7.189383 8.503062 6.874250 6.233237 7.266456 4.831311 4.064665 4.563367 2.164063 8.412939 6.502312 2.690487 3.396956 8.846865 7.041657 8.210773 1.097894 6.858062 4.759273 5.504127 9.134745 5.707615 2.493412 3.724391 9.826167 6.752453 1.768774 0.000000 9.497789 7.486184 8.659913 7.486622 6.221290 7.551840 4.831841 4.563207 4.064687 2.163725 8.525686 6.980965 3.391247 2.695533 8.946566 7.478433 8.450390 1.097880 6.622985 5.507690 4.759626 9.146267 6.394759 3.717828 2.502266 9.824494 7.325949 1.769504 1.763949 0.000000 0.4209956 0.1501081 0.1210721 -9.95908 -9.95781 -9.94962 -9.94941 -9.94555 -9.94538 -9.91053 -9.90998 -9.90626 -9.90365 -9.90154 -9.88945 -7.95083 -5.97077 -5.96804 -5.96611 -1.10951 -0.98646 -0.87154 -0.84100 -0.79299 -0.78298 -0.73417 -0.72363 -0.70458 -0.68669 -0.64967 -0.61985 -0.59765 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.21403 0.79095 1.20589 1.09579 1.36612 0.39212 0.29846 0.53375 0.01607 0.01192 0.02118 0.74089 1.22759 0.97484 1.00638 1.15109 0.38865 1.79895 1.80057 1.79972 0.20833 0.20795 0.20760 0.73954 0.75690 0.74770 0.39440 0.41611 0.26800 1.13252 0.85905 0.95684 1.02171 1.18170 1.09572 1.13837 0.42104 0.35997 0.40237 1.13252 0.85905 0.95708 1.02291 1.19321 1.22135 1.00316 0.41056 0.44874 0.28165 1.15914 0.83108 0.79775 0.85967 1.01371 1.12650 0.97476 0.29535 0.42993 0.31943 1.17421 0.81388 0.74913 0.51062 0.88985 0.87964 0.90948 0.06865 0.00397 0.09188 1.17439 0.81409 0.76508 0.29741 0.80785 0.81482 0.95101 0.02596 0.03408 -0.21614 1.17430 0.81407 0.74872 0.53417 0.86458 0.86567 0.91959 0.17152 0.17998 0.09023 1.17432 0.81409 0.74933 0.52912 0.87486 0.84250 0.92484 0.18039 0.18527 0.14481 1.17436 0.81406 0.75800 0.35495 0.84644 0.83570 0.91809 0.03623 0.03663 -0.24716 1.17438 0.81402 0.75578 0.54358 0.86262 0.90881 0.84704 0.03025 0.12644 0.18523 1.17437 0.81399 0.75813 0.52136 0.90210 0.87119 0.84631 0.16418 -0.03547 0.15223 1.17437 0.81401 0.75160 0.55107 0.85109 0.83743 0.93821 0.14753 0.17219 0.18591 1.17437 0.81404 0.75329 0.53472 0.85447 0.84163 0.93096 0.17387 0.19869 0.10440 1.17436 0.81407 0.75622 0.51005 0.90646 0.87122 0.85120 0.17390 -0.03899 0.13296 1.17436 0.81406 0.75621 0.51410 0.86441 0.90732 0.85755 -0.01294 0.13199 0.16460 1.17449 0.81398 0.75268 0.65763 0.85192 0.81810 0.88115 0.07780 0.03853 0.15787 1.17416 0.81431 0.72471 0.72053 0.90751 0.90789 0.93463 0.18865 0.19664 0.25011 0.47861 0.16355 0.50822 0.18843 0.51904 0.25045 0.50589 0.20578 0.50863 0.21988 0.51929 0.24058 0.51916 0.24352 0.51170 0.22405 0.51161 0.22450 0.51000 0.25276 0.51312 0.26099 0.51290 0.26274 -0.7369 3.9326 1.6568 4.3305 -114.1162 -137.1293 -114.2882 -2.1141 1.8058 -6.1491 7.7284 -15.2847 7.5563 -2.1141 1.8058 -6.1491 -155.8884 0.8028 26.9554 -73.3465 2.6371 22.4435 -62.3693 -10.7581 3.5786 -0.0241 -6104.9569 -2571.7719 -653.5945 -393.8042 282.7693 -202.6714 126.4447 162.4936 96.1680 -1436.2699 -1121.4596 -523.8109 54.5738 17.5254 -101.9097 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 0 0 314.1135999999998 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.616200 0.000000 7.268402 1.625734 0.000000 7.259752 1.622842 2.863970 0.000000 7.476713 1.965419 2.836939 2.865062 0.000000 4.719929 1.896299 2.844267 2.829855 3.138193 0.000000 7.293352 2.884090 4.112899 3.364898 1.421488 3.499413 0.000000 7.886830 3.462109 4.881547 3.240919 2.447120 4.174243 1.423706 0.000000 6.957034 3.919734 5.021104 4.623960 2.490543 3.989352 1.424295 2.456224 0.000000 7.890634 5.463608 6.880541 5.473574 4.279851 5.495252 2.859806 2.469177 2.464058 0.000000 4.239784 2.840605 3.095234 4.070771 3.916510 1.405050 4.429098 5.352183 4.634488 6.453338 0.000000 4.240418 2.848040 4.106057 3.112704 3.878892 1.404835 3.760951 4.067501 4.155113 5.055532 2.475655 0.000000 8.145555 4.743623 6.222471 4.429802 3.736423 5.109861 2.449838 1.407398 2.818575 1.422163 6.269047 4.690817 0.000000 7.295447 5.100033 6.342832 5.530607 3.768075 4.988771 2.455621 2.827073 1.408709 1.420278 5.700513 4.800497 2.437297 0.000000 2.916817 4.159379 4.491988 5.210040 5.132800 2.417868 5.394283 6.266361 5.332620 6.962379 1.413151 2.849432 6.969013 6.181866 0.000000 2.916648 4.164471 5.239425 4.503550 5.102219 2.417405 4.858549 5.211506 4.918082 5.689040 2.848402 1.413646 5.591323 5.359819 2.471527 0.000000 1.957718 4.658491 5.372511 5.362387 5.603342 2.762212 5.550592 6.182891 5.434095 6.600519 2.435440 2.435896 6.652867 6.006326 1.412967 1.412200 0.000000 8.621765 6.931490 8.380546 6.828473 5.795963 6.828867 4.376705 3.858512 3.855415 1.517337 7.764266 6.211648 2.558616 2.556400 8.112388 6.639879 7.579681 0.000000 7.423435 2.415951 2.791877 3.676925 1.037653 3.323466 2.077766 3.346174 2.624996 4.814279 3.727616 4.281598 4.518269 4.019313 4.930709 5.358832 5.606310 6.309037 0.000000 8.375357 3.288758 4.656024 2.652654 2.649063 4.342156 2.173962 1.093948 3.442145 3.464755 5.608015 4.291238 2.185901 3.920796 6.634283 5.566330 6.593033 4.742413 3.667384 0.000000 6.742375 4.104274 4.922019 5.130300 2.737906 4.017981 2.187934 3.452023 1.097748 3.455639 4.327129 4.426099 3.916208 2.176568 4.973788 5.055493 5.282460 4.731957 2.438055 4.348840 0.000000 5.107617 2.944244 2.618900 4.381919 3.935618 2.176846 4.732244 5.783808 4.987001 7.044028 1.095015 3.458889 6.831809 6.198689 2.190880 3.942786 3.438821 8.424095 3.538203 5.980814 4.537471 0.000000 5.106696 2.958925 4.434694 2.670700 3.869046 2.177402 3.572896 3.490406 4.175772 4.617375 3.459228 1.094310 4.033052 4.666782 3.943212 2.190164 3.437996 5.726828 4.506037 3.587789 4.698483 4.349076 0.000000 8.806623 5.433859 6.943729 4.814843 4.610072 5.858169 3.439557 2.165076 3.915094 2.179579 7.104308 5.299763 1.096533 3.432563 7.786522 6.184690 7.363581 2.761332 5.472849 2.510647 5.012699 7.706681 4.478051 0.000000 7.355018 5.978630 7.132367 6.533381 4.654305 5.665197 3.445905 3.923666 2.169303 2.179166 6.188241 5.467780 3.433693 1.096611 6.490436 5.803394 6.291137 2.760560 4.727376 5.017331 2.497243 6.681503 5.462234 4.342477 0.000000 3.018502 5.020689 5.083898 6.180307 5.926985 3.416413 6.267531 7.239884 6.097934 7.855821 2.180097 3.942624 7.949161 6.964102 1.093314 3.459020 2.183184 8.983622 5.574212 7.632451 5.584527 2.532879 5.036324 8.805315 7.161920 0.000000 3.019444 5.027292 6.218371 5.108218 5.877534 3.415281 5.436600 5.570379 5.444403 5.766371 3.941532 2.179284 5.712319 5.631144 3.459419 1.093185 2.182949 6.506552 6.229291 5.937130 5.707870 5.035875 2.530284 6.166651 6.027621 4.358040 0.000000 9.648920 7.581509 8.961332 7.489600 6.244548 7.664851 4.864583 4.343623 4.347333 2.174423 8.586040 7.160625 3.087398 3.080835 9.013608 7.666059 8.571024 1.107699 6.723674 5.180073 5.183863 9.162078 6.667703 3.196167 3.189240 9.860551 7.584156 0.000000 8.807362 7.217466 8.749578 6.879102 6.295569 7.101284 4.899973 4.116021 4.613321 2.180627 8.146031 6.318928 2.724653 3.432547 8.468120 6.728338 7.804918 1.103970 6.930054 4.832721 5.563251 8.880182 5.690824 2.518069 3.757624 9.397955 6.453126 1.779781 0.000000 8.234293 7.391390 8.811032 7.438381 6.309484 7.033383 4.902276 4.621103 4.112512 2.181051 7.829053 6.373207 3.433100 2.725655 8.001337 6.581326 7.403148 1.104203 6.701063 5.579415 4.814052 8.528988 6.030135 3.756007 2.521534 8.800191 6.392227 1.780055 1.787998 0.000000 0.3668825 0.1620652 0.1238556 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9180 NPrTT= 45849 LenC2= 8324 LenP2D= 26606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.57D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1117.38893285703 -1117.33396281632 0.054970040708 -1117.75641015615 -0.422447339829 -1117.81895627620 -0.062546120054 -1117.97006521470 -0.151108938497 -1117.97715858269 -0.007093367991 -1117.97955489336 -0.002396310674 -1117.98004209495 -0.000487201588 -1117.98007539167 -0.000033296722 -1117.98007683953 -0.000001447854 -1117.98007724574 -0.000000406212 -1117.98007725652 -0.000000010779 -1117.98007726130 -0.000000004785 -1117.98007726215 -0.000000000843 -1117.98007726223 -0.000000000084 -1117.98007726222 0.000000000011 -1117.98007726 16 1.106388879738e+03 -5.387084580379e+03 1.777564442645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.89928045e-01 1.54718596e+00 6.51844192e-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 29 30 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010526867 0.013382408 -0.001259913 -0.017927311 0.099770383 0.061574760 0.083740431 -0.128984028 0.097606416 -0.070237480 -0.039110898 -0.169795073 -0.039684327 0.014338415 0.026835453 0.034968973 0.043400734 -0.005143283 0.010830691 -0.005725597 0.002558623 0.002921510 -0.005308053 -0.010744200 0.003860611 -0.003833805 0.002066007 -0.003755920 0.006420979 -0.002422817 0.004016691 -0.011251882 0.012319793 -0.012750906 0.001354791 -0.010543724 -0.001125366 0.002132120 -0.001998128 -0.003310184 0.000967218 0.002814609 0.005307892 -0.003072074 0.005668464 -0.004816047 0.003938603 -0.005985279 0.000927143 0.001790442 0.000021787 -0.008553470 0.006942311 -0.002590501 0.009450451 -0.003083200 -0.006310605 -0.000388575 -0.000238908 0.002711234 0.003357122 -0.000993981 0.005984715 -0.001309034 0.000372266 -0.001713328 0.001777931 -0.000546065 0.000329209 -0.001529652 0.001023375 -0.003933632 -0.002330796 0.002748221 0.003021625 0.001062260 0.000344308 0.000326693 0.000093242 0.000828689 -0.000518011 -0.005230547 -0.000950350 -0.000346679 0.000628008 0.000698303 -0.004357841 -0.000520208 0.002645275 0.003823624 0.169795073 0.031632910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.05294550486 -1118.05297324339 -0.000027738530 -1118.05296412364 0.000009119755 -1118.05297411087 -0.000009987235 -1118.05297457800 -0.000000467128 -1118.05297459219 -0.000000014195 -1118.05297460410 -0.000000011907 -1118.05297460516 -0.000000001058 -1118.05297460519 -0.000000000036 -1118.05297460520 -0.000000000006 -1118.05297461 10 1.104583146944e+03 -5.309262852735e+03 1.740217507862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300868 -18.775641 -18.775432 -14.043262 -9.994176 -9.975009 -9.960217 -9.955515 -9.954490 -9.953216 -9.952424 -9.932907 -9.926871 -9.921122 -9.918421 -9.917836 -9.904888 -7.892341 -5.912450 -5.910081 -5.909568 -0.980714 -0.891522 -0.854513 -0.834110 -0.783334 -0.779244 -0.724232 -0.715560 -0.701783 -0.691922 -0.642090 -0.618857 -0.596605 -0.570104 -0.562560 -0.540215 -0.505328 -0.487025 -0.461520 -0.457173 -0.441116 -0.434433 -0.426839 -0.422420 -0.421040 -0.403367 -0.393708 -0.388682 -0.385628 -0.377992 -0.359663 -0.354394 -0.353107 -0.339296 -0.330810 -0.315173 -0.309119 -0.275319 -0.274471 -0.271099 -0.265209 -0.256250 -0.251774 -0.250056 -0.243371 -0.240895 -0.205995 -0.119852 -0.091915 -0.081296 -0.066863 -0.053959 -0.045421 -0.026644 -0.010683 0.012519 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1.443928 1.454743 1.566017 5.068345 5.088566 5.122488 7.249388 7.536496 22.242521 22.280797 22.479342 22.516423 22.533150 22.561872 22.590565 22.598125 22.639617 22.654287 22.683228 22.735068 22.763077 31.494254 41.421706 41.434717 191.630123 121.098028 29.118656 29.118839 22.046740 15.957600 15.953451 15.956373 15.954653 15.954698 15.955089 15.954987 15.956755 15.954822 15.955057 15.954923 15.954563 15.956076 18.406669 17.467995 17.475200 17.477221 2.588667 2.852658 1.881914 1.426949 1.527772 1.020352 1.632655 1.626625 1.551132 1.605985 2.238698 1.795318 1.491775 1.431278 1.677376 1.504280 1.393414 1.304794 1.597176 1.422598 1.545130 1.414666 1.651689 1.360657 1.220574 2.032539 1.847457 1.182899 0.944374 0.986916 1.318503 1.180516 1.379636 1.143092 1.493175 1.339990 0.974857 0.766908 1.621583 1.170418 1.853387 1.660603 2.133833 2.248761 1.580080 1.383345 1.656174 2.656911 2.068667 1.407353 1.452070 1.382365 2.344835 2.105184 2.870117 2.794724 0.325456 0.444712 0.506327 1.159530 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13.801923 13.882323 16.931068 16.170511 57.401986 57.409602 57.401277 57.410506 57.409367 57.407638 57.394346 57.400098 57.382595 57.395593 57.396689 57.383156 57.381699 80.068576 105.855527 105.853150 495.400762 1.104583146944D+03 PT4981.100S Fri Dec 1 11:06:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.053713 1.164781 -0.569291 -0.530207 -0.807311 -0.091326 0.531456 -0.362823 -0.419512 0.472698 -0.248153 -0.168394 -0.423395 -0.380458 -0.151443 -0.171648 -0.224148 -0.819135 0.357841 0.303348 0.230507 0.288334 0.271485 0.240122 0.237323 0.264256 0.263892 0.237245 0.225885 0.224358 0.00000 -9.97501 -9.96022 -9.95551 -9.95449 -9.95322 -9.95242 -9.93291 -9.92687 -9.92112 -9.91842 -9.91784 -9.90489 -7.89234 -5.91245 -5.91008 -5.90957 -0.98071 -0.89152 -0.85451 -0.83411 -0.78333 -0.77924 -0.72423 -0.71556 -0.70178 -0.69192 -0.64209 -0.61886 -0.59661 -0.57010 -0.56256 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30087 -18.77564 -18.77543 -14.04326 -9.99418 -9.97501 -9.96022 -9.95551 -9.95449 -9.95322 -9.95242 -9.93291 -9.92687 -9.92112 -9.91842 -9.91784 -9.90489 -7.89234 -5.91245 -5.91008 -5.90957 -0.98071 -0.89152 -0.85451 -0.83411 -0.78333 -0.77924 -0.72423 -0.71556 -0.70178 -0.69192 -0.64209 -0.61886 -0.59661 -0.57010 -0.56256 -0.54022 -0.50533 -0.48702 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-0.00165 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.21527 0.78602 1.24895 1.03791 1.36957 0.44465 0.26304 0.54083 0.01731 0.01007 0.02248 0.74108 1.22730 0.97863 1.00443 1.14404 0.60456 1.79649 1.79700 1.79662 0.20965 0.20910 0.20867 0.68846 0.70018 0.69916 0.46111 0.43461 0.34721 1.13287 0.85888 0.98154 1.01533 1.09767 1.05497 1.10499 0.42940 0.40183 0.45031 1.13287 0.85889 0.98120 1.01705 1.17597 1.23485 0.84927 0.46687 0.50134 0.29666 1.15978 0.83037 0.86260 0.91054 0.88283 1.10417 0.92870 0.27973 0.37128 0.18925 1.17446 0.81390 0.74809 0.59293 0.84661 0.81834 0.90131 0.11577 0.00180 0.07727 1.17439 0.81410 0.76203 0.36308 0.81564 0.84096 0.91798 0.11059 -0.10764 -0.02770 1.17440 0.81403 0.75732 0.54334 0.80537 0.90999 0.89143 0.12289 0.17611 0.12423 1.17439 0.81405 0.75266 0.54026 0.84652 0.86498 0.89820 0.19602 0.09731 0.17939 1.17445 0.81406 0.76037 0.39141 0.81535 0.86660 0.88073 0.06563 -0.07210 -0.14100 1.17439 0.81406 0.75621 0.54754 0.83033 0.91796 0.86337 0.07299 0.11365 0.16071 1.17440 0.81404 0.75894 0.53842 0.86005 0.87597 0.87239 0.18962 -0.05065 0.16824 1.17440 0.81406 0.75247 0.55285 0.83259 0.87429 0.90337 0.20283 0.08167 0.18812 1.17440 0.81407 0.75317 0.54395 0.83055 0.88910 0.89128 0.14501 0.19545 0.12084 1.17440 0.81410 0.75748 0.52030 0.86837 0.87432 0.86774 0.19123 -0.05913 0.14872 1.17440 0.81408 0.75772 0.52202 0.83264 0.91193 0.86604 0.05175 0.09831 0.13300 1.17456 0.81401 0.75277 0.65749 0.83245 0.79381 0.88980 0.13215 0.03193 0.13173 1.17419 0.81434 0.72368 0.73085 0.90606 0.89482 0.93221 0.19827 0.18349 0.24388 0.49386 0.22264 0.50835 0.20488 0.51394 0.26045 0.50555 0.20117 0.50540 0.20358 0.51519 0.24699 0.51532 0.25001 0.51035 0.22508 0.51029 0.22582 0.50577 0.25275 0.50961 0.26198 0.50958 0.26377 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 29 30 Br S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.043904 0.951675 -0.527802 -0.514950 -0.519259 -0.090470 0.336568 -0.319124 -0.363775 0.444514 -0.251206 -0.201417 -0.376647 -0.357811 -0.157512 -0.161892 -0.210691 -0.801783 0.283503 0.286772 0.225610 0.293287 0.291016 0.237821 0.234671 0.264565 0.263882 0.241480 0.228412 0.226657 0.00000 -6.33138955e-01 2.30783628e+00 7.99097282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6093 5.8659 2.0311 6.4128 -115.0440 -141.2330 -116.1858 -2.6045 6.1835 -5.3264 9.1103 -17.0787 7.9684 -2.6045 6.1835 -5.3264 -152.3857 31.0250 19.0374 -75.2468 12.0208 4.3995 -44.2293 -5.7878 3.0985 -5.6416 -5340.8872 -3254.8555 -657.8906 -455.7575 131.1365 -268.0722 -4.8265 -0.4247 -49.6775 -1418.4199 -978.7216 -629.6030 21.1316 -29.1615 -119.0606 0 -1118.0529746 7.117E-9 1.706E-5 6.7732627,-12.697599,5.9243364,-1.9363745,4.597292,-3.9600444 C01 [X(C13H12Br1N1O2S1)] -0.633139 2.3078363 0.7990973 @ 0.000015622 0.000019291 0.000000527 0.000006946 -0.000043663 -0.000039818 0.000009730 -0.000009979 -0.000031203 0.000023525 -0.000014184 0.000043723 -0.000043338 0.000033097 0.000002466 -0.000035445 0.000004051 -0.000008795 -0.000008365 0.000046085 0.000040048 -0.000006652 -0.000013056 -0.000024250 0.000005100 -0.000040451 0.000002378 0.000012087 0.000014540 0.000017040 0.000012819 0.000013699 0.000014478 0.000014252 0.000028743 -0.000002968 -0.000010380 -0.000020551 0.000000729 0.000004838 0.000026875 -0.000020122 0.000008967 -0.000012442 0.000009835 -0.000002028 -0.000002390 -0.000007489 -0.000019852 -0.000023647 -0.000004618 -0.000017595 0.000023429 0.000003228 0.000004634 -0.000017072 0.000010246 0.000010090 -0.000002855 0.000004840 0.000009633 0.000003980 0.000001758 0.000000320 -0.000004144 -0.000001409 -0.000001434 -0.000008080 -0.000002475 -0.000002980 0.000002320 -0.000005215 0.000002566 0.000005407 0.000003644 0.000002546 -0.000001485 -0.000001236 0.000000252 -0.000000254 -0.000001765 -0.000006811 -0.000006660 -0.000010445 0.000010017 0.000004104 -0.000006735 0.000000936 -0.000004707 0.000013604 314.1135999999998 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221872 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12BrNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1135999999998 0 1 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12998.inp" -scrdir="/scratch/" chk=000221872-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 000221872 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000069 0.082501 0.031542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.4092365897 213 487 213 68 68 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 30 30 30 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 0 0 314.1135999999998 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.616200 0.000000 7.268402 1.625734 0.000000 7.259752 1.622842 2.863970 0.000000 7.476714 1.965419 2.836938 2.865063 0.000000 4.719929 1.896300 2.844267 2.829855 3.138194 0.000000 7.293352 2.884090 4.112899 3.364899 1.421488 3.499414 0.000000 7.886830 3.462109 4.881547 3.240919 2.447120 4.174243 1.423706 0.000000 6.957034 3.919734 5.021103 4.623960 2.490543 3.989352 1.424294 2.456224 0.000000 7.890634 5.463608 6.880540 5.473574 4.279851 5.495252 2.859806 2.469177 2.464057 0.000000 4.239784 2.840605 3.095234 4.070771 3.916510 1.405049 4.429098 5.352183 4.634488 6.453337 0.000000 4.240418 2.848040 4.106056 3.112703 3.878892 1.404834 3.760951 4.067501 4.155113 5.055532 2.475654 0.000000 8.145555 4.743623 6.222471 4.429802 3.736423 5.109861 2.449838 1.407398 2.818574 1.422163 6.269047 4.690818 0.000000 7.295448 5.100033 6.342832 5.530608 3.768076 4.988771 2.455621 2.827073 1.408709 1.420277 5.700513 4.800497 2.437297 0.000000 2.916817 4.159379 4.491988 5.210040 5.132800 2.417868 5.394283 6.266360 5.332620 6.962378 1.413151 2.849431 6.969013 6.181866 0.000000 2.916649 4.164471 5.239424 4.503549 5.102219 2.417404 4.858549 5.211506 4.918082 5.689040 2.848401 1.413646 5.591323 5.359819 2.471527 0.000000 1.957717 4.658491 5.372511 5.362387 5.603343 2.762213 5.550592 6.182892 5.434096 6.600519 2.435440 2.435896 6.652868 6.006327 1.412966 1.412201 0.000000 8.621766 6.931491 8.380546 6.828473 5.795964 6.828867 4.376706 3.858513 3.855416 1.517338 7.764266 6.211649 2.558617 2.556401 8.112388 6.639879 7.579682 0.000000 7.423436 2.415951 2.791877 3.676925 1.037652 3.323466 2.077765 3.346174 2.624996 4.814278 3.727616 4.281598 4.518269 4.019313 4.930709 5.358832 5.606311 6.309037 0.000000 8.375357 3.288758 4.656024 2.652654 2.649063 4.342156 2.173963 1.093949 3.442145 3.464756 5.608014 4.291238 2.185901 3.920797 6.634283 5.566329 6.593033 4.742414 3.667384 0.000000 6.742375 4.104274 4.922019 5.130301 2.737906 4.017981 2.187934 3.452023 1.097749 3.455639 4.327129 4.426099 3.916208 2.176568 4.973788 5.055494 5.282461 4.731958 2.438055 4.348841 0.000000 5.107617 2.944245 2.618900 4.381919 3.935619 2.176846 4.732244 5.783808 4.987001 7.044027 1.095015 3.458889 6.831809 6.198689 2.190880 3.942786 3.438821 8.424096 3.538204 5.980814 4.537472 0.000000 5.106696 2.958925 4.434694 2.670699 3.869046 2.177402 3.572896 3.490406 4.175772 4.617375 3.459228 1.094310 4.033052 4.666782 3.943212 2.190164 3.437996 5.726828 4.506037 3.587789 4.698483 4.349077 0.000000 8.806623 5.433859 6.943729 4.814843 4.610072 5.858168 3.439557 2.165076 3.915094 2.179579 7.104308 5.299764 1.096533 3.432564 7.786521 6.184690 7.363581 2.761333 5.472848 2.510647 5.012699 7.706681 4.478051 0.000000 7.355019 5.978630 7.132366 6.533381 4.654305 5.665196 3.445905 3.923666 2.169303 2.179166 6.188241 5.467780 3.433693 1.096611 6.490435 5.803394 6.291137 2.760560 4.727376 5.017332 2.497243 6.681503 5.462234 4.342477 0.000000 3.018503 5.020689 5.083898 6.180307 5.926985 3.416413 6.267531 7.239883 6.097934 7.855821 2.180096 3.942623 7.949161 6.964102 1.093314 3.459020 2.183184 8.983623 5.574213 7.632451 5.584527 2.532879 5.036324 8.805315 7.161920 0.000000 3.019444 5.027292 6.218371 5.108217 5.877534 3.415280 5.436600 5.570379 5.444402 5.766371 3.941531 2.179284 5.712319 5.631145 3.459418 1.093185 2.182949 6.506553 6.229291 5.937130 5.707870 5.035875 2.530283 6.166651 6.027621 4.358039 0.000000 9.648920 7.581509 8.961332 7.489599 6.244547 7.664850 4.864583 4.343623 4.347332 2.174422 8.586039 7.160625 3.087397 3.080834 9.013607 7.666059 8.571024 1.107698 6.723673 5.180073 5.183862 9.162077 6.667703 3.196167 3.189239 9.860551 7.584156 0.000000 8.807361 7.217466 8.749577 6.879101 6.295569 7.101283 4.899973 4.116021 4.613321 2.180628 8.146030 6.318928 2.724653 3.432547 8.468119 6.728337 7.804918 1.103970 6.930054 4.832722 5.563252 8.880182 5.690824 2.518069 3.757623 9.397955 6.453125 1.779781 0.000000 8.234294 7.391390 8.811032 7.438381 6.309485 7.033383 4.902276 4.621104 4.112513 2.181051 7.829053 6.373208 3.433100 2.725656 8.001337 6.581327 7.403148 1.104203 6.701063 5.579416 4.814052 8.528988 6.030135 3.756007 2.521534 8.800191 6.392227 1.780055 1.787998 0.000000 C13H12BrNO2S 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 0 0 314.1135999999998 AuxInfo=1/0/N:18,13,14,15,16,8,9,11,12,10,17,7,6,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30BrSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;;s6;s6;s8s10;s9s10;s11;s12;s1s15s16;s10;s5;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3668825 0.1620652 0.1238556 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= 9180 NPrTT= 45849 LenC2= 8324 LenP2D= 26606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.57D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1117.41527915560 -1117.57235510985 -0.157075954253 -1117.24542691409 0.326928195764 -1117.03913851655 0.206288397540 -1117.93797218848 -0.898833671930 -1116.81947651635 1.118495672125 -1117.91831985090 -1.098843334550 -1118.03315891795 -0.114839067042 -1118.05212291372 -0.018963995776 -1118.05244051180 -0.000317598075 -1118.05285338126 -0.000412869466 -1118.05287997992 -0.000026598654 -1118.05288455178 -0.000004571867 -1118.05288486894 -0.000000317159 -1118.05288490882 -0.000000039880 -1118.05288491205 -0.000000003231 -1118.05288491235 -0.000000000293 -1118.05288491239 -0.000000000043 -1118.05288491237 0.000000000021 -1118.05288491 19 1.104583655163e+03 -5.309263543472e+03 1.740217766807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 402653184 MDV= 142769328 LenX= 142769328 LenY= 142723518 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635482. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 7.49D+02 1.43D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 1.93D+02 3.04D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.12D+00 1.58D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.55D-03 5.52D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 4.67D-07 9.85D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.92D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 3.49D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.052 12.206 237.222 20.551 11.378 149.378 409.838 33.453 536.879 72.967 42.534 367.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.400S Fri Dec 1 11:15:10 2017 -88.30086 -18.77563 -18.77543 -14.04325 -9.99418 -9.97501 -9.96020 -9.95551 -9.95449 -9.95322 -9.95242 -9.93290 -9.92686 -9.92112 -9.91841 -9.91783 -9.90489 -7.89233 -5.91244 -5.91007 -5.90956 -0.98071 -0.89152 -0.85451 -0.83411 -0.78333 -0.77925 -0.72424 -0.71556 -0.70178 -0.69192 -0.64209 -0.61886 -0.59661 -0.57010 -0.56256 -0.54021 -0.50533 -0.48702 -0.46152 -0.45717 -0.44112 -0.43443 -0.42684 -0.42242 -0.42104 -0.40336 -0.39371 -0.38868 -0.38563 -0.37800 -0.35967 -0.35439 -0.35311 -0.33929 -0.33081 -0.31517 -0.30912 -0.27532 -0.27447 -0.27110 -0.26520 -0.25625 -0.25177 -0.25005 -0.24337 -0.24089 -0.20599 -0.11985 -0.09191 -0.08130 -0.06687 -0.05395 -0.04542 -0.02664 -0.01068 0.01254 0.03181 0.03836 0.04461 0.05458 0.06508 0.08146 0.08643 0.09059 0.09432 0.12229 0.12612 0.13517 0.14326 0.14370 0.15161 0.15402 0.16065 0.16648 0.18106 0.18198 0.19013 0.19507 0.20227 0.22300 0.22605 0.24213 0.25452 0.26782 0.27338 0.28892 0.29855 0.30386 0.30640 0.31438 0.32040 0.33030 0.33936 0.34017 0.34287 0.34691 0.35009 0.35296 0.35949 0.36663 0.37043 0.37685 0.37835 0.38131 0.38633 0.39122 0.40434 0.40627 0.41606 0.42030 0.42463 0.43163 0.44422 0.44818 0.47299 0.47520 0.48276 0.48790 0.50856 0.51482 0.54390 0.56927 0.57478 0.58398 0.59110 0.60580 0.61482 0.62219 0.62536 0.65351 0.66633 0.67277 0.69904 0.70435 0.71858 0.73304 0.75451 0.76230 0.77072 0.80258 0.83631 0.84905 0.86860 0.88390 0.88615 0.91913 0.92480 0.94042 0.95107 0.96165 0.96544 0.97375 1.00601 1.01691 1.03144 1.06441 1.07553 1.09281 1.14408 1.16182 1.16869 1.19241 1.25928 1.30199 1.32047 1.38622 1.41551 1.44394 1.45472 1.56602 5.06833 5.08857 5.12250 7.24939 7.53649 22.24252 22.28081 22.47934 22.51643 22.53316 22.56188 22.59056 22.59813 22.63962 22.65429 22.68324 22.73507 22.76309 31.49426 41.42171 41.43472 191.63013 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 29 30 Br S O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.043928 0.951726 -0.527805 -0.515018 -0.519422 -0.090608 0.337104 -0.319591 -0.363758 0.444508 -0.251112 -0.201381 -0.376621 -0.357828 -0.157480 -0.161891 -0.210731 -0.801802 0.283504 0.286942 0.225557 0.293311 0.290988 0.237807 0.234663 0.264549 0.263911 0.241483 0.228412 0.226656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O O N C C C C C C C C C C C C C 0.043928 0.951726 -0.527805 -0.515018 -0.235918 -0.090608 0.337104 -0.032649 -0.138201 0.444508 0.042199 0.089607 -0.138815 -0.123165 0.107069 0.102020 -0.210731 -0.105252 0.00000 -4.42812205e-01 2.35146399e+00 -8.00767654e-01 2.43051541e+02 1.22057088e+01 2.37222489e+02 2.05506221e+01 1.13776510e+01 1.49378183e+02 -5.4000 0.0012 0.0013 0.0013 4.9710 8.1624 11.3762 26.0283 40.1814 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 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|A|A|A|A|A|A 11.1929 25.9872 40.0741 51.6040 58.7074 80.3519 100.8565 110.6355 163.6666 179.6199 185.5088 211.0194 233.8985 264.3397 316.8866 334.4999 347.9089 371.5648 393.4863 404.2586 406.6475 424.4862 459.0293 471.4697 504.0424 535.8243 609.9391 634.2169 681.4666 701.5575 712.9667 740.4807 794.6073 819.5402 821.7370 829.2791 834.9399 835.3574 847.9295 947.2532 956.8268 960.7440 975.6085 976.2284 977.0944 987.0825 1006.8503 1040.9915 1044.8299 1053.8286 1104.9004 1118.4918 1177.7179 1184.5283 1219.6883 1227.7166 1236.1010 1282.1626 1316.5826 1372.5689 1375.8242 1379.9767 1398.3478 1418.8829 1444.2391 1470.6797 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