Gaussian 09 GINC-KIMIK2023 CBGUSER 000271219 EM64L-G09RevD.01 16-Mar-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 360.11909999999983 0 1 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29719.inp" -scrdir="/scratch/" chk=000271219.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271219 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 9 10 7 7 8 8 12 15 11 22 23 12 13 17 18 14 16 24 15 25 16 26 19 27 20 28 21 29 21 30 1.9102 1.8281 1.7408 1.2134 1.2413 1.219 1.218 1.4608 1.4773 1.4925 1.1054 1.1054 1.4148 1.4063 1.4051 1.4051 1.4033 1.3862 1.0914 1.3949 1.1025 1.4168 1.0991 1.3971 1.0899 1.3971 1.0899 1.3968 1.0914 1.3968 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 5 5 6 2 2 2 11 11 22 2 2 12 9 9 17 7 7 10 10 10 16 12 12 15 8 8 14 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 2 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 10 4 12 12 6 15 15 11 22 23 22 23 23 12 13 13 17 18 18 10 14 14 16 24 24 15 25 25 14 16 16 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 103.7317 124.979 120.2241 114.7969 125.44 117.2036 117.3564 103.1031 111.3992 111.3978 112.0604 112.0603 106.914 114.213 126.6258 119.1612 120.1963 120.197 119.6065 117.1594 121.2702 121.5704 119.9253 120.687 119.3877 118.0304 120.6654 121.3041 119.7116 119.1354 121.153 120.1596 121.0353 118.805 120.35 120.215 119.4344 120.35 120.2154 119.434 119.139 120.037 120.824 119.139 120.0364 120.8245 119.2925 119.2929 121.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 3 3 4 4 5 5 6 6 2 2 22 22 23 23 2 2 13 13 2 2 12 12 9 9 18 18 9 9 17 17 7 7 10 10 10 10 24 24 12 12 25 25 8 8 14 14 11 11 27 27 11 11 28 28 17 17 29 29 18 18 30 30 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 12 12 12 12 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 22 23 12 13 10 14 10 14 14 16 14 16 17 18 17 18 17 18 7 14 7 14 16 24 16 24 19 27 19 27 20 28 20 28 15 25 15 25 15 26 15 26 8 16 8 16 13 26 13 26 21 29 21 29 21 30 21 30 1 20 1 20 1 19 1 19 179.996 59.6386 -59.6474 -179.9977 0.0003 -179.9977 0.0029 0.0019 -179.9974 179.9523 -0.0473 -0.0482 179.9523 89.9149 -89.9132 -150.1818 29.9901 -29.9868 150.1851 -0.0035 179.9959 179.9983 -0.0023 -179.9937 0.0088 0.0043 -179.9933 179.8862 -0.4012 -0.2847 179.4279 -179.8859 0.4016 0.285 -179.4275 179.9982 -0.0054 -0.0012 179.9952 -0.0027 179.9976 179.9949 -0.0049 -179.9967 0.0029 0.0069 -179.9935 179.9986 -0.0016 -0.001 179.9988 0.0427 179.9251 -179.6721 0.2103 -0.0433 -179.926 179.6714 -0.2113 -179.7883 0.2051 0.3302 -179.6764 179.7886 -0.2048 -0.3296 179.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 10878 NPrTT= 55398 LenC2= 9062 LenP2D= 28678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.02D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.00670 0.00862 0.00987 0.01555 0.01625 0.01650 0.01831 0.01986 0.02019 0.02047 0.02069 0.02086 0.02101 0.02104 0.02107 0.02129 0.02129 0.02130 0.02133 0.02135 0.02501 0.03634 0.06483 0.06742 0.09348 0.09507 0.10167 0.14195 0.15477 0.15692 0.16000 0.16000 0.16001 0.16003 0.16084 0.16392 0.17681 0.19419 0.22001 0.22056 0.22847 0.23352 0.23609 0.24275 0.24686 0.24979 0.24999 0.25006 0.25017 0.25032 0.25116 0.25724 0.27474 0.31537 0.33106 0.33126 0.33273 0.33705 0.33873 0.34280 0.34652 0.34682 0.34823 0.34866 0.35731 0.36936 0.40666 0.41639 0.41682 0.42417 0.44655 0.45077 0.45773 0.46146 0.46364 0.46804 0.48501 0.49954 0.71147 0.77698 0.86234 0.96014 0.97600 RFO step: Lambda=-1.73969567D-07. 1 2 3 0.00216551 0.00000332 0.00000000 0.00000077 0.00000003 0.00000003 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 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 3.70508 3.66397 3.43219 2.43647 2.44943 2.44274 2.43787 2.79348 2.79527 2.84958 2.08237 2.08243 2.71121 2.69802 2.68059 2.68063 2.66331 2.64496 2.06176 2.64737 2.06595 2.67243 2.06589 2.66825 2.07135 2.66799 2.07136 2.66577 2.06641 2.66582 2.06634 1.77812 2.16111 2.07220 2.04987 2.17224 2.05076 2.06019 1.87044 1.87650 1.87695 1.95214 1.95372 1.92981 2.13077 2.12158 2.03084 2.10601 2.10460 2.07252 2.12501 2.02411 2.13407 2.13235 2.09488 2.05596 2.07364 2.09134 2.11821 2.08244 2.08622 2.11453 2.08095 2.11925 2.08298 2.11212 2.09269 2.07837 2.11214 2.09253 2.07851 2.07525 2.10351 2.10442 2.07532 2.10345 2.10441 2.08243 2.08176 2.11899 3.13520 1.03390 -1.04457 3.14129 -0.00031 3.13815 -0.00395 -0.00291 3.13818 3.13981 -0.00177 -0.00170 3.13990 1.56715 -1.56246 -2.66357 0.49001 -0.48675 2.66683 -0.00089 3.14124 3.14070 -0.00035 -3.14083 0.00054 0.00077 -3.14105 -3.13864 0.00171 -0.00882 3.13153 3.13848 -0.00237 0.00865 -3.13220 -3.14118 0.00014 -0.00010 3.14122 -0.00072 3.14082 3.14110 -0.00055 -3.14141 0.00017 0.00046 -3.14115 -3.14138 0.00027 0.00023 -3.14131 0.00354 -3.13830 -3.13683 0.00452 -0.00320 3.13832 3.13766 -0.00401 -3.13913 0.00213 0.00271 -3.13922 3.13896 -0.00229 -0.00256 3.13937 0.00000 -0.00001 -0.00002 -0.00004 0.00018 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00004 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 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 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 0.00004 0.00013 0.00000 0.00001 -0.00009 0.00000 -0.00001 -0.00012 -0.00017 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00006 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00005 -0.00004 0.00004 0.00002 -0.00003 -0.00010 0.00003 0.00008 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00008 -0.00007 0.00007 -0.00001 0.00006 -0.00003 -0.00003 0.00005 0.00003 -0.00008 0.00009 0.00001 -0.00010 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00154 -0.00159 -0.00156 0.00104 0.00074 0.00060 0.00083 0.00043 0.00065 -0.00008 0.00006 -0.00007 0.00007 -0.00015 -0.00009 -0.00009 -0.00003 -0.00008 -0.00002 0.00028 0.00004 0.00056 0.00032 -0.00002 0.00003 -0.00030 -0.00025 -0.00003 0.00007 -0.00009 0.00001 0.00003 -0.00008 0.00009 -0.00002 -0.00038 -0.00021 -0.00016 0.00002 0.00012 0.00007 0.00007 0.00002 0.00010 -0.00004 -0.00008 -0.00022 -0.00008 -0.00003 0.00006 0.00011 0.00005 0.00004 -0.00005 -0.00005 -0.00004 -0.00004 0.00007 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00007 -0.00019 -0.00008 -0.00005 0.00033 -0.00003 0.00000 0.00025 0.00046 -0.00003 0.00001 0.00000 -0.00010 -0.00002 -0.00007 -0.00008 -0.00012 0.00006 0.00002 -0.00015 0.00003 -0.00013 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00002 -0.00008 -0.00002 -0.00022 -0.00011 0.00011 0.00000 0.00001 -0.00008 0.00007 0.00012 -0.00008 -0.00017 -0.00003 -0.00001 0.00016 0.00027 -0.00004 -0.00023 0.00001 0.00002 -0.00003 -0.00008 -0.00017 0.00025 0.00018 -0.00021 0.00003 -0.00021 0.00011 0.00010 -0.00016 -0.00010 0.00026 -0.00025 -0.00005 0.00030 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 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-0.00007 -0.00010 0.00017 0.00012 -0.00013 0.00002 -0.00015 0.00009 0.00007 -0.00011 -0.00007 0.00018 -0.00016 -0.00004 0.00020 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00236 -0.00240 -0.00242 0.00182 0.00138 0.00111 0.00148 0.00082 0.00119 -0.00015 0.00007 -0.00005 0.00017 0.00008 0.00001 0.00009 0.00003 0.00028 0.00021 0.00053 0.00014 0.00094 0.00055 -0.00009 -0.00002 -0.00050 -0.00043 0.00002 -0.00013 0.00008 -0.00006 -0.00004 0.00009 -0.00010 0.00003 -0.00065 -0.00036 -0.00028 0.00001 0.00018 0.00010 0.00011 0.00003 0.00015 -0.00007 -0.00014 -0.00037 -0.00010 -0.00002 0.00013 0.00021 -0.00004 -0.00004 0.00010 0.00011 0.00009 0.00004 -0.00004 -0.00009 0.00006 0.00003 0.00005 0.00002 -0.00008 -0.00005 -0.00003 -0.00001 3.70505 3.66392 3.43210 2.43642 2.44967 2.44272 2.43786 2.79361 2.79556 2.84955 2.08238 2.08241 2.71114 2.69801 2.68055 2.68058 2.66325 2.64500 2.06178 2.64729 2.06595 2.67235 2.06586 2.66824 2.07133 2.66799 2.07134 2.66572 2.06639 2.66577 2.06633 1.77797 2.16105 2.07229 2.04985 2.17225 2.05071 2.06022 1.87052 1.87647 1.87674 1.95215 1.95373 1.92993 2.13093 2.12156 2.03069 2.10602 2.10462 2.07249 2.12494 2.02401 2.13424 2.13246 2.09474 2.05598 2.07348 2.09143 2.11827 2.08233 2.08615 2.11470 2.08080 2.11921 2.08318 2.11214 2.09269 2.07836 2.11216 2.09252 2.07850 2.07525 2.10354 2.10440 2.07532 2.10348 2.10439 2.08244 2.08177 2.11898 3.13284 1.03151 -1.04699 -3.14008 0.00107 3.13926 -0.00248 -0.00208 3.13937 3.13966 -0.00170 -0.00175 3.14007 1.56723 -1.56244 -2.66348 0.49003 -0.48647 2.66704 -0.00037 3.14138 -3.14154 0.00020 -3.14091 0.00052 0.00027 -3.14148 -3.13863 0.00158 -0.00874 3.13147 3.13845 -0.00228 0.00855 -3.13218 3.14136 -0.00022 -0.00038 3.14123 -0.00054 3.14092 3.14121 -0.00052 -3.14126 0.00010 0.00032 -3.14151 -3.14148 0.00024 0.00035 -3.14111 0.00349 -3.13834 -3.13673 0.00462 -0.00312 3.13836 3.13762 -0.00409 -3.13907 0.00216 0.00277 -3.13919 3.13888 -0.00234 -0.00259 3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000023 0.008090 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.219081e-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 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 9 10 7 7 8 8 12 15 11 22 23 12 13 17 18 14 16 24 15 25 16 26 19 27 20 28 21 29 21 30 1.9606 1.9389 1.8162 1.2893 1.2962 1.2926 1.2901 1.4782 1.4792 1.5079 1.1019 1.102 1.4347 1.4277 1.4185 1.4185 1.4094 1.3997 1.091 1.4009 1.0933 1.4142 1.0932 1.412 1.0961 1.4118 1.0961 1.4107 1.0935 1.4107 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 5 5 6 2 2 2 11 11 22 2 2 12 9 9 17 7 7 10 10 10 16 12 12 15 8 8 14 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 2 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 10 4 12 12 6 15 15 11 22 23 22 23 23 12 13 13 17 18 18 10 14 14 16 24 24 15 25 25 14 16 16 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 101.879 123.8228 118.7286 117.4487 124.4602 117.4997 118.04 107.1686 107.5154 107.541 111.8493 111.9402 110.5697 122.0841 121.5575 116.3584 120.6653 120.5847 118.7465 121.7539 115.9731 122.273 122.1744 120.0277 117.7979 118.8108 119.8249 121.3643 119.3151 119.5314 121.1535 119.2299 121.4242 119.3459 121.0155 119.9026 119.0818 121.0169 119.8931 119.09 118.903 120.5224 120.5746 118.907 120.5189 120.5741 119.3147 119.2763 121.409 -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|-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 10 10 10 9 9 3 3 4 4 5 5 6 6 2 2 22 22 23 23 2 2 13 13 2 2 12 12 9 9 18 18 9 9 17 17 7 7 10 10 10 10 24 24 12 12 25 25 8 8 14 14 11 11 27 27 11 11 28 28 17 17 29 29 18 18 30 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 12 12 12 12 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 22 23 12 13 10 14 10 14 14 16 14 16 17 18 17 18 17 18 7 14 7 14 16 24 16 24 19 27 19 27 20 28 20 28 15 25 15 25 15 26 15 26 8 16 8 16 13 26 13 26 21 29 21 29 21 30 21 30 1 20 1 20 1 19 1 179.6337 59.2383 -59.8496 -180.0175 -0.0175 179.8026 -0.2266 -0.1665 179.8044 179.898 -0.1015 -0.0975 179.9031 89.791 -89.5222 -152.6115 28.0753 -27.8885 152.7984 -0.0512 179.9798 -180.0513 -0.0203 -179.9562 0.031 0.0439 -179.9689 -179.831 0.0979 -0.5054 179.4236 179.8219 -0.1358 0.4957 -179.462 180.0238 0.0082 -0.0055 179.9789 -0.041 179.956 179.9715 -0.0315 -179.9897 0.0097 0.0261 -179.9744 -179.9876 0.0154 0.013 -179.9841 0.2026 -179.8116 -179.7269 0.2589 -0.1836 179.8124 179.7745 -0.2296 -179.8588 0.1218 0.1555 -179.864 179.8494 -0.1312 -0.1466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.11909999999983 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.843692 0.000000 9.983868 4.013460 0.000000 7.841180 2.144482 2.177230 0.000000 13.328183 6.674737 6.322135 6.983209 0.000000 13.482540 6.638990 4.991404 6.258770 2.165987 0.000000 9.042802 2.810338 1.213445 1.241316 6.029180 5.097974 0.000000 12.804806 6.009781 5.165609 6.019082 1.219041 1.218000 4.980252 0.000000 6.190004 1.828083 5.805868 3.962271 7.192524 7.663460 4.593343 6.808778 0.000000 8.539807 1.740842 3.564814 2.630521 4.941749 4.968147 2.454033 4.276725 2.807716 0.000000 4.697459 2.608969 6.524511 4.438801 8.664418 9.020280 5.356328 8.227410 1.492549 4.067478 0.000000 9.438142 2.655616 2.321853 2.279439 4.704117 4.131994 1.460805 3.758227 4.122056 1.414766 5.228973 0.000000 9.222610 2.815935 4.748790 4.036759 4.114244 4.733915 3.747713 3.770671 3.082493 1.406344 4.550186 2.432767 0.000000 10.817938 3.993239 2.804113 3.571396 3.563876 2.731438 2.496263 2.484129 5.266036 2.459599 6.498484 1.403294 2.834910 0.000000 11.332054 4.532874 4.193376 4.677815 2.305413 2.306408 3.753126 1.477272 5.384624 2.799648 6.778042 2.398940 2.429508 1.394938 0.000000 10.607178 4.073051 4.997293 4.868657 2.728682 3.579752 4.247216 2.495547 4.464455 2.417557 5.936164 2.787476 1.386238 2.449090 1.416809 0.000000 4.171429 3.386763 7.055151 4.961208 9.442065 9.751966 5.941297 8.989624 2.512326 4.865029 1.405137 5.938171 5.388494 7.219004 7.549132 6.746334 0.000000 4.171434 3.386747 7.055100 4.961201 9.441604 9.751970 5.941247 8.989411 2.512328 4.864963 1.405129 5.938081 5.388412 7.218870 7.548965 6.746189 2.428922 0.000000 2.865467 4.554447 8.007268 5.865212 10.817909 11.060187 6.960335 10.335004 3.797115 6.148611 2.431092 7.140493 6.748796 8.468931 8.881708 8.115790 1.397114 2.805314 0.000000 2.865467 4.554442 8.007232 5.865214 10.817513 11.060198 6.960300 10.334825 3.797121 6.148566 2.431090 7.140426 6.748737 8.468824 8.881572 8.115675 2.805314 1.397121 2.436410 0.000000 1.910202 5.021941 8.431343 6.256066 11.427906 11.644502 7.404635 10.930302 4.279813 6.682924 2.787264 7.656680 7.318361 9.014501 9.462375 8.703913 2.409050 2.409050 1.396816 1.396810 0.000000 6.683159 2.457348 6.209985 4.519889 6.958105 7.603269 5.014670 6.681409 1.105444 3.025521 2.165429 4.372207 2.986929 5.375952 5.322590 4.288345 3.393971 2.684168 4.559571 4.057356 4.805071 0.000000 6.683150 2.457332 6.209989 4.519854 6.958561 7.603251 5.014677 6.681610 1.105448 3.025578 2.165430 4.372268 2.987037 5.376061 5.322753 4.288512 2.684145 3.393982 4.057333 4.559579 4.805065 1.776253 0.000000 8.792374 3.036714 5.707365 4.696632 4.766817 5.689313 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6.473325 3.419310 1.089915 3.895204 2.153248 3.395995 2.491111 3.726520 4.787517 7.845737 7.063667 4.324452 0.000000 2.981099 5.347168 8.597251 6.514194 11.494486 11.711226 7.601714 11.007685 4.671833 6.895498 3.419786 7.831856 7.498044 9.142472 9.573141 8.833755 2.160921 3.896706 1.091396 3.426117 2.168994 5.507512 4.758496 7.083836 9.925048 9.454957 2.479041 4.986587 0.000000 2.981110 5.347158 8.597190 6.514198 11.493816 11.711239 7.601656 11.007381 4.671836 6.895421 3.419780 7.831744 7.497941 9.142291 9.572911 8.833560 3.896706 2.160922 3.426122 1.091397 2.168994 4.758518 5.507521 7.083831 9.924889 9.454736 4.986588 2.479033 4.328972 0.000000 0.7807059 0.0669195 0.0630429 -14.24154 -14.24037 -10.00202 -9.99568 -9.99563 -9.97383 -9.97034 -9.96858 -9.96490 -9.94092 -9.94035 -9.93060 -9.93058 -9.92945 -9.92943 -7.73971 -5.76251 -5.75617 -5.75009 -1.19384 -1.19183 -1.02896 -1.02238 -0.87056 -0.82660 -0.81035 -0.78804 -0.77167 -0.74748 -0.70846 -0.70789 -0.68757 -0.65462 -0.62328 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21308 0.78949 0.97160 1.32722 1.37264 0.19124 0.51697 0.53306 0.00973 0.01956 0.02601 0.74122 1.22704 0.98155 1.00361 1.11409 0.86310 1.79021 1.79683 1.80545 0.21184 0.21080 0.20958 0.59784 0.68390 0.79007 0.30910 0.48172 0.77177 1.13260 0.85891 0.98369 0.90727 1.20360 1.09048 1.05487 0.32489 0.26973 0.33331 1.13266 0.85880 0.98419 0.93073 0.91873 1.31405 1.10971 0.12820 0.41692 0.38699 1.13260 0.85893 0.98265 0.90548 1.34504 0.96789 1.03731 0.40994 0.20473 0.33348 1.13260 0.85892 0.98313 0.90679 1.20975 1.09106 1.04830 0.32884 0.27549 0.33778 1.15945 0.83054 0.89528 0.56887 0.97089 1.01793 1.00619 0.06376 0.18175 0.27845 1.15948 0.83053 0.90075 0.55323 1.02831 0.97415 0.98657 0.18535 0.08494 0.26304 1.17419 0.81406 0.71038 0.84882 0.87959 0.89062 0.94102 0.13165 0.17014 0.33730 1.17432 0.81385 0.74281 0.72772 0.90284 0.92805 0.79998 -0.02773 0.17907 0.25571 1.17434 0.81392 0.75110 0.38710 0.88339 0.81214 0.91026 -0.16311 0.11912 -0.17402 1.17427 0.81391 0.75994 0.34624 0.93189 0.81168 0.86871 -0.35577 -0.04938 0.17245 1.17430 0.81405 0.75025 0.53056 0.93816 0.90554 0.80095 -0.09342 0.04202 0.20508 1.17435 0.81397 0.75525 0.58897 0.93654 0.93010 0.75737 0.18181 0.18438 0.18264 1.17433 0.81398 0.76657 0.35330 0.79435 0.93422 0.86852 -0.05164 -0.23920 0.16510 1.17439 0.81397 0.75571 0.59048 0.92938 0.93046 0.75385 0.12466 0.15681 0.19442 1.17438 0.81401 0.75534 0.53145 0.91051 0.79508 0.91790 0.07696 0.20000 0.18698 1.17438 0.81401 0.75534 0.53142 0.90951 0.79963 0.91434 0.06965 0.24178 0.15251 1.17437 0.81405 0.75592 0.50564 0.91195 0.80647 0.91005 0.00469 0.20809 0.08626 1.17437 0.81405 0.75593 0.50562 0.91385 0.79603 0.91858 0.01434 0.16096 0.12371 1.17447 0.81400 0.74853 0.65949 0.78389 0.83565 0.93933 -0.02546 0.21961 0.07544 0.50875 0.21344 0.50875 0.21346 0.51477 0.21118 0.49376 0.17645 0.50311 0.20374 0.51732 0.23629 0.51732 0.23626 0.51358 0.23165 0.51358 0.23166 -2.4566 3.9117 1.5255 4.8645 -178.9861 -145.3708 -130.2326 -3.5876 -0.2132 -6.7435 -27.4563 6.1590 21.2972 -3.5876 -0.2132 -6.7435 92.0078 66.3353 22.3657 67.0723 -23.9448 -2.1410 59.8037 14.8133 22.1700 4.2441 -16373.8615 -1427.2292 -501.7454 -425.4792 33.1448 -209.1682 -216.7387 31.8242 -184.5799 -2744.2149 -2320.4064 -320.7110 -179.1138 34.7302 -74.8266 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 0 360.11909999999983 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.107988 0.000000 11.130638 4.478600 0.000000 8.866925 2.647711 2.280990 0.000000 13.466352 6.836213 6.261940 7.157418 0.000000 13.896434 6.851216 4.781131 6.297107 2.285248 0.000000 9.945918 3.189867 1.289322 1.296185 6.071791 5.036587 0.000000 13.045232 6.146015 5.013032 6.090934 1.292643 1.290066 4.933049 0.000000 6.293344 1.938892 6.292616 4.585984 7.173348 7.768620 5.011991 6.810920 0.000000 8.833943 1.816234 3.696609 2.831637 5.055909 5.068243 2.544781 4.329787 2.916809 0.000000 4.785413 2.785541 7.253218 5.257393 8.681190 9.217351 5.967598 8.297055 1.507935 4.238137 0.000000 9.950856 2.850488 2.383231 2.373133 4.790509 4.181450 1.478248 3.773379 4.307608 1.434711 5.534977 0.000000 9.314256 2.837488 4.814854 4.252673 4.173452 4.803085 3.812559 3.779270 3.039769 1.427731 4.538701 2.432224 0.000000 11.273808 4.170174 2.718630 3.618735 3.638199 2.772789 2.448743 2.485922 5.381743 2.490789 6.728831 1.409361 2.822497 0.000000 11.597497 4.666833 4.119560 4.788443 2.371647 2.376211 3.741487 1.479193 5.407832 2.850601 6.874410 2.419074 2.427358 1.400930 0.000000 10.701073 4.149996 4.999409 5.056532 2.774387 3.654588 4.288443 2.500019 4.412631 2.475005 5.918579 2.811842 1.399651 2.452018 1.414188 0.000000 4.242420 3.572806 7.870352 5.819060 9.489614 9.997318 6.612745 9.099614 2.543213 5.060976 1.418509 6.288435 5.403086 7.499361 7.685297 6.757400 0.000000 4.241959 3.568845 7.861225 5.816296 9.475596 9.984620 6.605493 9.086504 2.542211 5.052272 1.418529 6.279068 5.393086 7.488275 7.673154 6.745672 2.441284 0.000000 2.922742 4.762751 8.959690 6.797435 10.891479 11.364801 7.727184 10.488309 3.844987 6.375001 2.463720 7.551336 6.783370 8.813840 9.061303 8.149590 1.411977 2.828500 0.000000 2.922211 4.759566 8.951387 6.794824 10.879037 11.353372 7.720712 10.476691 3.844203 6.367862 2.463635 7.543281 6.775205 8.804148 9.050763 8.139655 2.828468 1.411839 2.460525 0.000000 1.960646 5.239116 9.439465 7.222114 11.505755 11.968356 8.210275 11.095486 4.332701 6.918934 2.824775 8.089470 7.355866 9.381581 9.654343 8.741109 2.430856 2.430811 1.410663 1.410690 0.000000 6.781337 2.501925 6.540846 5.020324 6.838869 7.592266 5.298402 6.576354 1.101945 3.057044 2.173702 4.444581 2.886936 5.373559 5.240877 4.155669 3.424701 2.702198 4.606702 4.093812 4.852587 0.000000 6.783963 2.502309 6.544550 5.018683 6.849935 7.600583 5.300693 6.585936 1.101975 3.063064 2.174849 4.449800 2.896669 5.380536 5.249952 4.166069 2.704648 3.425447 4.096540 4.608059 4.854803 1.811608 0.000000 8.715805 2.985773 5.806915 4.953664 4.800411 5.753650 4.720047 4.637103 2.459241 2.188104 3.947355 3.433559 1.091038 3.913107 3.404651 2.138621 4.827199 4.818415 6.198345 6.191343 6.759527 2.186898 2.197949 0.000000 12.116836 5.021557 2.344286 3.918160 3.998619 2.464552 2.628177 2.717627 6.389544 3.473615 7.682963 2.171204 3.915697 1.093253 2.179932 3.448768 8.419763 8.408725 9.700351 9.690499 10.260612 6.408715 6.414963 5.006358 0.000000 11.193496 5.016806 6.058665 6.134921 2.432162 3.980041 5.380867 2.699802 4.929603 3.469541 6.424914 3.904862 2.179380 3.432845 2.170351 1.093224 7.253728 7.241542 8.643320 8.632902 9.237975 4.557160 4.568533 2.478646 4.341100 0.000000 5.090451 3.642642 7.696818 5.780424 9.140300 9.652161 6.474379 8.763252 2.755948 4.918490 2.182633 6.097988 5.206554 7.237911 7.390647 6.488192 1.096111 3.438105 2.167871 3.924542 3.421621 3.761182 2.504476 4.676330 8.146447 6.968361 0.000000 5.089880 3.635885 7.680473 5.775822 9.114171 9.628692 6.461447 8.738890 2.754127 4.902562 2.182553 6.080894 5.187910 7.217497 7.368071 6.466250 3.438044 1.096115 3.924581 2.167840 3.421638 2.501516 3.760773 4.659904 8.126223 6.945490 4.349717 0.000000 3.025940 5.552964 9.577895 7.436078 11.581170 12.037323 8.380844 11.178457 4.723096 7.127531 3.454867 8.255033 7.542088 9.506166 9.768494 8.878823 2.181220 3.921992 1.093497 3.450222 2.180592 5.559700 4.800709 6.972763 10.366794 9.362361 2.500164 5.018063 0.000000 3.025001 5.548165 9.564225 7.431931 11.560460 12.018255 8.370351 11.159180 4.721947 7.116258 3.454732 8.242035 7.529093 9.490301 9.751209 8.862685 3.921924 2.181029 3.450179 1.093460 2.180580 4.797621 5.560744 6.961728 10.350526 9.345324 5.017987 2.500088 4.351994 0.000000 0.6741892 0.0625491 0.0584682 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= 222 222 222 222 222 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 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= 10878 NPrTT= 55398 LenC2= 8932 LenP2D= 28081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.55D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 222 222 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1320.63556606498 -1320.21887865527 0.416687409710 -1314.78183883576 5.437039819508 -1320.77531133688 -5.993472501120 -1321.03250614742 -0.257194810544 -1321.09607279083 -0.063566643409 -1321.14189035121 -0.045817560381 -1321.17745719955 -0.035566848340 -1321.18210053243 -0.004643332877 -1321.18279067854 -0.000690146110 -1321.18304895183 -0.000258273287 -1321.18309213459 -0.000043182762 -1321.18310106622 -0.000008931629 -1321.18310252336 -0.000001457143 -1321.18310320242 -0.000000679060 -1321.18310330823 -0.000000105806 -1321.18310332341 -0.000000015182 -1321.18310332441 -0.000000001001 -1321.18310332454 -0.000000000133 -1321.18310332451 0.000000000030 -1321.18310332 20 1.308944074451e+03 -6.389598953167e+03 2.112828043577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649184. IVT= 189961 IEndB= 189961 NGot= 939524096 MDV= 541615430 LenX= 541615430 LenY= 541558820 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.66508016e-01 1.53898315e+00 6.00189461e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018531999 -0.005345679 -0.001658366 -0.046002607 0.009229787 0.004357310 0.065328291 -0.072156788 -0.028536614 -0.058822723 -0.038544217 -0.013331087 0.026684688 0.088840957 0.032866251 0.060051215 -0.072905078 -0.028638532 0.027916781 0.055391703 0.020314570 -0.070552401 -0.014159031 -0.003860511 0.000368483 0.035740046 0.013465238 0.006660954 -0.008216739 -0.003238492 -0.000125790 0.010181757 0.003878912 0.014339209 0.010563117 0.003677892 -0.004972675 0.007087251 0.002748353 0.005817309 -0.013914522 -0.005343416 -0.014027379 0.002247587 0.001110831 0.012716202 0.009120795 0.003171119 0.003227591 -0.000801479 0.002657635 0.003177155 0.001225932 -0.002689820 -0.004033910 -0.005607007 0.009825461 -0.004405006 0.002198721 -0.010887589 0.001460435 0.000452006 0.000120755 -0.001115613 -0.000871276 -0.001463855 -0.001116258 -0.001654947 0.000596090 -0.000707270 0.000200577 0.000107924 -0.003389641 0.003870328 0.001535080 -0.000754522 -0.003328325 -0.001231637 0.002136850 -0.000197934 0.003246215 0.001975254 0.002054956 -0.002640702 -0.001640619 -0.000697743 0.000851260 -0.001662006 -0.000004757 -0.001010272 0.088840957 0.023600742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.24169163335 -1321.24173352854 -0.000041895196 -1321.24172933463 0.000004193915 -1321.24173383501 -0.000004500379 -1321.24173402376 -0.000000188757 -1321.24173408072 -0.000000056957 -1321.24173408525 -0.000000004527 -1321.24173408770 -0.000000002457 -1321.24173408792 -0.000000000220 -1321.24173408793 -0.000000000005 -1321.24173409 10 1.307177914439e+03 -6.282903440129e+03 2.060672623765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649184. IVT= 189961 IEndB= 189961 NGot= 939524096 MDV= 541615430 LenX= 541615430 LenY= 541558820 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= 28203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.144279 -18.821965 -18.817914 -18.816557 -18.816377 -14.230223 -14.228178 -10.011451 -10.009005 -10.002372 -9.984864 -9.973097 -9.971629 -9.969525 -9.968436 -9.955734 -9.943467 -9.943427 -9.943145 -9.943119 -7.743817 -5.766911 -5.761403 -5.754190 -1.129362 -1.126143 -0.974264 -0.971155 -0.861756 -0.826039 -0.798452 -0.782188 -0.769174 -0.742109 -0.713125 -0.708312 -0.681477 -0.659941 -0.624765 -0.597235 -0.587463 -0.555296 -0.551373 -0.519260 -0.495211 -0.490737 -0.488653 -0.485179 -0.484710 -0.469238 -0.462422 -0.456688 -0.446939 -0.444375 -0.436305 -0.413774 -0.408564 -0.402842 -0.393306 -0.386419 -0.377619 -0.363490 -0.341053 -0.339810 -0.334097 -0.314568 -0.294947 -0.294381 -0.285359 -0.282205 -0.275571 -0.271978 -0.269157 -0.262323 -0.255654 -0.254593 -0.241454 -0.235917 -0.157710 -0.155946 -0.085993 -0.085125 -0.073187 -0.066713 -0.061439 -0.028246 -0.014015 0.031945 0.034249 0.043242 0.049763 0.051206 0.057554 0.062037 0.075998 0.085601 0.089392 0.107882 0.115135 0.121074 0.128611 0.130557 0.135475 0.136406 0.145938 0.153426 0.168063 0.173380 0.180668 0.183203 0.189013 0.223740 0.226348 0.239338 0.245232 0.246540 0.260928 0.266313 0.274682 0.281022 0.284043 0.285514 0.290992 0.294925 0.303668 0.305321 0.309673 0.315488 0.327478 0.335308 0.337418 0.342997 0.344886 0.348365 0.356931 0.362310 0.364384 0.380168 0.385079 0.389388 0.393381 0.396497 0.406813 0.414071 0.421731 0.426892 0.439347 0.452136 0.460013 0.466011 0.478403 0.482844 0.488910 0.497288 0.517290 0.522186 0.528240 0.539547 0.549945 0.566726 0.583153 0.588697 0.588996 0.607254 0.608385 0.628416 0.643620 0.646258 0.655080 0.669145 0.681922 0.683396 0.708698 0.716497 0.717018 0.727108 0.737528 0.746827 0.778636 0.792868 0.804285 0.832430 0.852832 0.863894 0.893693 0.899562 0.918568 0.928063 0.935143 0.954793 0.972116 1.001388 1.008889 1.040329 1.051879 1.077109 1.089947 1.106376 1.134832 1.142488 1.249411 1.276084 1.290775 1.293317 1.335378 1.374919 1.400454 1.426308 1.530717 1.548099 1.718704 1.756504 5.091606 5.145137 5.271565 7.400306 7.497347 22.202813 22.294409 22.478429 22.510771 22.526050 22.532220 22.573797 22.612595 22.629943 22.648737 22.650942 22.725676 22.744844 31.314103 31.339284 41.430068 41.434979 41.529435 41.550042 191.692816 121.096010 29.116517 29.116642 29.116687 29.116844 22.046588 22.046774 15.954326 15.955533 15.953930 15.957476 15.952660 15.953697 15.955804 15.954139 15.955304 15.953415 15.955918 15.955147 15.955131 18.394822 17.454851 17.463489 17.473563 2.490333 2.495017 2.810094 2.815695 1.611008 1.414968 1.795071 1.508255 1.450325 1.546229 1.614458 1.720224 2.052899 1.796432 1.940835 1.592735 1.436501 1.432215 2.346244 2.277004 1.662262 1.642203 1.913075 1.226094 1.735232 1.793370 1.194539 2.471659 1.674229 1.937640 1.319642 1.195739 1.506179 1.209558 1.378788 1.185138 1.432757 1.137840 1.359611 1.348380 1.886890 1.402524 1.435852 1.052128 2.405931 2.340289 2.318342 2.395760 0.756751 1.151380 2.450616 2.583899 1.836950 1.245903 2.403683 2.479604 1.695003 1.704780 1.482442 2.014144 1.433351 2.091023 2.287773 2.453250 0.302498 0.971643 0.443464 1.977661 1.375127 3.340536 1.350669 1.395544 1.588273 1.512599 1.371325 2.101660 1.335237 2.175584 1.939162 1.571185 1.929649 1.120031 2.212769 2.041869 1.964810 0.904939 1.885236 1.261912 2.681758 1.531325 1.506495 1.141910 1.249563 1.561250 1.322404 1.546236 2.260488 1.297886 1.350489 1.873213 1.584339 1.324697 1.904697 1.375628 1.327700 1.776668 1.737315 2.124737 1.813786 2.623779 1.568130 2.191295 1.594043 1.921126 1.957182 1.746987 1.707680 1.798977 1.649727 2.187238 2.406210 2.183429 1.653974 1.129934 1.774374 2.022801 2.068851 1.885249 2.437712 2.324465 2.611104 2.111956 2.613063 2.182796 3.013781 2.711895 3.247997 2.325991 2.387164 2.323028 2.191455 2.441638 1.865193 2.642483 2.594324 2.479836 2.429364 2.625141 2.104527 2.353662 2.355070 2.465800 2.344851 2.414690 2.374494 2.360640 2.396226 2.640518 2.452774 2.628381 2.775289 2.873777 2.967191 3.115742 2.916814 2.778556 2.985902 3.032200 3.051636 2.943502 2.922246 2.644346 3.053466 3.082097 2.505668 2.826735 2.692127 2.752554 2.676401 2.792874 3.829396 4.061987 3.021423 2.949885 4.872826 4.854829 5.354010 5.379199 13.832690 13.865203 13.856054 20.327468 12.824358 57.410040 57.403233 57.405315 57.409877 57.405802 57.407835 57.400692 57.397659 57.384763 57.398873 57.395289 57.384914 57.381505 80.066862 80.067076 105.851862 105.851199 105.838864 105.837326 495.302609 1.307177914439D+03 PT3936S 2018-03-16T05:22:59.000+01:00 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 O O N N C C C C C C C C C C C C C H H H H H H H H H 0.029407 0.410290 -0.159365 -0.180965 -0.178032 -0.172667 0.026893 0.033649 -0.897764 -0.496607 0.485761 0.526044 -0.067500 -0.505370 0.420460 -0.424124 -0.362608 -0.362563 -0.177482 -0.177439 -0.224940 0.277805 0.277786 0.274048 0.329788 0.293154 0.246393 0.246421 0.254768 0.254757 0.00000 -14.23022 -14.22818 -10.01145 -10.00901 -10.00237 -9.98486 -9.97310 -9.97163 -9.96952 -9.96844 -9.95573 -9.94347 -9.94343 -9.94315 -9.94312 -7.74382 -5.76691 -5.76140 -5.75419 -1.12936 -1.12614 -0.97426 -0.97116 -0.86176 -0.82604 -0.79845 -0.78219 -0.76917 -0.74211 -0.71313 -0.70831 -0.68148 -0.65994 -0.62477 -0.59724 -0.58746 -0.55530 -0.55137 -0.51926 -0.49521 -0.49074 -0.48865 -0.48518 -0.48471 -0.46924 -0.46242 -0.45669 -0.44694 -0.44438 -0.43630 -0.41377 -0.40856 -0.40284 -0.39331 -0.38642 -0.37762 -0.36349 -0.34105 -0.33981 -0.33410 -0.31457 -0.29495 -0.29438 -0.28536 -0.28220 -0.27557 -0.27198 -0.26916 -0.26232 -0.25565 -0.25459 -0.24145 -0.23592 -0.15771 -0.15595 -0.08599 -0.08513 -0.07319 -0.06671 -0.06144 -0.02825 -0.01401 0.03195 0.03425 0.04324 0.04976 0.05121 0.05755 0.06204 0.07600 0.08560 0.08939 0.10788 0.11513 0.12107 0.12861 0.13056 0.13547 0.13641 0.14594 0.15343 0.16806 0.17338 0.18067 0.18320 0.18901 0.22374 0.22635 0.23934 0.24523 0.24654 0.26093 0.26631 0.27468 0.28102 0.28404 0.28551 0.29099 0.29492 0.30367 0.30532 0.30967 0.31549 0.32748 0.33531 0.33742 0.34300 0.34489 0.34836 0.35693 0.36231 0.36438 0.38017 0.38508 0.38939 0.39338 0.39650 0.40681 0.41407 0.42173 0.42689 0.43935 0.45214 0.46001 0.46601 0.47840 0.48284 0.48891 0.49729 0.51729 0.52219 0.52824 0.53955 0.54994 0.56673 0.58315 0.58870 0.58900 0.60725 0.60838 0.62842 0.64362 0.64626 0.65508 0.66914 0.68192 0.68340 0.70870 0.71650 0.71702 0.72711 0.73753 0.74683 0.77864 0.79287 0.80428 0.83243 0.85283 0.86389 0.89369 0.89956 0.91857 0.92806 0.93514 0.95479 0.97212 1.00139 1.00889 1.04033 1.05188 1.07711 1.08995 1.10638 1.13483 1.14249 1.24941 1.27608 1.29078 1.29332 1.33538 1.37492 1.40045 1.42631 1.53072 1.54810 1.71870 1.75650 5.09161 5.14514 5.27157 7.40031 7.49735 22.20281 22.29441 22.47843 22.51077 22.52605 22.53222 22.57380 22.61259 22.62994 22.64874 22.65094 22.72568 22.74484 31.31410 31.33928 41.43007 41.43498 41.52943 41.55004 191.69282 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14428 -18.82196 -18.81791 -18.81656 -18.81638 -14.23022 -14.22818 -10.01145 -10.00901 -10.00237 -9.98486 -9.97310 -9.97163 -9.96952 -9.96844 -9.95573 -9.94347 -9.94343 -9.94315 -9.94312 -7.74382 -5.76691 -5.76140 -5.75419 -1.12936 -1.12614 -0.97426 -0.97116 -0.86176 -0.82604 -0.79845 -0.78219 -0.76917 -0.74211 -0.71313 -0.70831 -0.68148 -0.65994 -0.62477 -0.59724 -0.58746 -0.55530 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0.64283 0.99720 0.95080 0.96374 0.16733 0.09267 0.28128 1.17432 0.81408 0.71384 0.86861 0.86963 0.83710 0.94156 0.14559 0.18153 0.31688 1.17444 0.81391 0.73890 0.74880 0.87230 0.90735 0.78379 -0.02025 0.18045 0.25064 1.17437 0.81398 0.75041 0.40283 0.87748 0.80844 0.90429 -0.18684 0.14689 -0.17733 1.17435 0.81393 0.76076 0.38799 0.93432 0.79011 0.85609 -0.37583 -0.04449 0.17662 1.17433 0.81407 0.75102 0.54220 0.93979 0.89422 0.79502 -0.06660 -0.00804 0.21040 1.17436 0.81395 0.75739 0.59986 0.94432 0.92371 0.75304 0.17905 0.16840 0.18185 1.17436 0.81399 0.76656 0.35632 0.79434 0.92900 0.86406 -0.09168 -0.21586 0.16453 1.17439 0.81397 0.75645 0.58983 0.91845 0.93723 0.75408 0.13507 0.16290 0.19464 1.17441 0.81404 0.75539 0.54941 0.91179 0.78063 0.91310 0.07707 0.21076 0.17627 1.17441 0.81403 0.75539 0.54943 0.91094 0.78569 0.90891 0.07076 0.24164 0.15094 1.17439 0.81408 0.75658 0.51864 0.91125 0.79410 0.90765 -0.00829 0.21105 0.09771 1.17439 0.81408 0.75660 0.51852 0.91306 0.78649 0.91352 -0.00092 0.18229 0.11904 1.17455 0.81401 0.75029 0.66692 0.76253 0.82522 0.93054 -0.00906 0.22949 0.06531 0.50957 0.20858 0.50953 0.20785 0.51694 0.21138 0.49485 0.16520 0.50474 0.19912 0.51410 0.24130 0.51410 0.24137 0.51155 0.23159 0.51157 0.23154 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 O O N N C C C C C C C C C C C C C H H H H H H H H H 0.028431 0.364981 -0.190539 -0.185393 -0.201852 -0.192983 0.008270 0.019791 -0.863143 -0.450317 0.485481 0.526160 -0.046414 -0.495937 0.444361 -0.437005 -0.362866 -0.362123 -0.177171 -0.177065 -0.209796 0.281851 0.282621 0.271679 0.339951 0.296142 0.244607 0.244522 0.256860 0.256896 0.00000 -1.77737279e+00 1.66785762e+00 6.73052923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5176 4.2393 1.7107 6.4271 -180.5127 -150.2554 -131.1704 -3.6317 -0.1017 -8.4240 -26.5332 3.7241 22.8091 -3.6317 -0.1017 -8.4240 47.0140 64.8825 22.8487 51.1723 -36.1267 -4.6325 53.7292 14.6220 22.6980 0.3287 -17331.1732 -1658.5074 -534.6382 -214.9718 125.2762 69.3697 -276.0353 131.7164 -223.2166 -3005.1985 -2478.1495 -363.4113 -223.8485 85.5621 12.0629 0 -1321.2417341 8.102E-9 4.496E-5 -19.7267638,2.7687765,16.9579873,-2.7000792,-0.0755991,-6.2630106 C01 [X(C13H9Br1N2O4S1)] -1.7773728 1.6678576 0.6730529 @ 0.000003590 0.000003184 -0.000000501 0.000005302 -0.000014127 0.000059372 -0.000038401 -0.000007825 0.000045019 -0.000164580 -0.000060371 -0.000015559 0.000000685 -0.000010994 -0.000005896 0.000001244 0.000006211 -0.000000381 0.000202379 0.000069189 -0.000099483 0.000048054 0.000009232 0.000013270 -0.000011451 0.000053610 -0.000022589 -0.000019716 -0.000072338 0.000038865 0.000005546 -0.000001215 -0.000005254 -0.000016994 0.000130412 0.000063752 0.000006808 -0.000025963 -0.000038190 0.000069599 -0.000043433 -0.000004028 -0.000163160 -0.000038035 -0.000014577 0.000093133 0.000040015 0.000022701 0.000003624 0.000014747 -0.000015968 0.000006580 -0.000002700 0.000022741 -0.000008808 0.000000964 -0.000011548 -0.000008928 -0.000008511 0.000003213 0.000025170 0.000007667 0.000000803 0.000001127 -0.000006158 -0.000002512 -0.000000008 -0.000041355 -0.000008436 -0.000010401 0.000003451 -0.000013351 -0.000003246 0.000005115 -0.000002577 -0.000022285 -0.000010167 -0.000001149 -0.000002700 -0.000002453 -0.000008696 -0.000001279 -0.000001846 0.000004919 -0.000000402 0.000004185 -0.000010464 -0.000000483 -0.000000491 0.000006503 360.11909999999983 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271219 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H9BrN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.11909999999983 0 1 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30455.inp" -scrdir="/scratch/" chk=000271219-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271219 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000199 0.000055 0.027058 0.009414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.475901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.8111877334 237 547 237 78 78 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 0 360.11909999999983 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.107988 0.000000 11.130637 4.478600 0.000000 8.866924 2.647711 2.280989 0.000000 13.466352 6.836213 6.261940 7.157418 0.000000 13.896434 6.851217 4.781131 6.297107 2.285248 0.000000 9.945917 3.189867 1.289323 1.296185 6.071791 5.036587 0.000000 13.045231 6.146015 5.013031 6.090934 1.292643 1.290066 4.933049 0.000000 6.293344 1.938891 6.292616 4.585983 7.173349 7.768620 5.011991 6.810919 0.000000 8.833943 1.816235 3.696609 2.831637 5.055909 5.068243 2.544780 4.329786 2.916809 0.000000 4.785414 2.785540 7.253218 5.257393 8.681189 9.217351 5.967597 8.297054 1.507934 4.238137 0.000000 9.950857 2.850489 2.383230 2.373133 4.790509 4.181450 1.478247 3.773378 4.307608 1.434711 5.534977 0.000000 9.314256 2.837488 4.814854 4.252673 4.173452 4.803085 3.812558 3.779270 3.039769 1.427732 4.538700 2.432224 0.000000 11.273809 4.170175 2.718630 3.618735 3.638199 2.772789 2.448743 2.485921 5.381744 2.490789 6.728832 1.409361 2.822498 0.000000 11.597497 4.666834 4.119560 4.788443 2.371647 2.376211 3.741488 1.479192 5.407832 2.850601 6.874409 2.419074 2.427358 1.400931 0.000000 10.701073 4.149996 4.999409 5.056532 2.774387 3.654588 4.288443 2.500018 4.412631 2.475006 5.918579 2.811842 1.399652 2.452018 1.414188 0.000000 4.242419 3.572806 7.870352 5.819061 9.489615 9.997319 6.612745 9.099614 2.543213 5.060976 1.418510 6.288436 5.403086 7.499362 7.685298 6.757401 0.000000 4.241958 3.568844 7.861225 5.816296 9.475596 9.984621 6.605493 9.086503 2.542211 5.052272 1.418529 6.279069 5.393086 7.488276 7.673154 6.745673 2.441283 0.000000 2.922742 4.762750 8.959690 6.797434 10.891479 11.364801 7.727183 10.488309 3.844987 6.375001 2.463721 7.551337 6.783370 8.813840 9.061304 8.149590 1.411976 2.828500 0.000000 2.922211 4.759565 8.951387 6.794823 10.879037 11.353372 7.720711 10.476690 3.844202 6.367862 2.463634 7.543281 6.775204 8.804148 9.050763 8.139655 2.828467 1.411838 2.460524 0.000000 1.960646 5.239116 9.439466 7.222114 11.505756 11.968356 8.210276 11.095485 4.332701 6.918934 2.824776 8.089471 7.355867 9.381582 9.654343 8.741110 2.430855 2.430811 1.410663 1.410690 0.000000 6.781337 2.501924 6.540845 5.020324 6.838869 7.592266 5.298401 6.576353 1.101945 3.057044 2.173701 4.444581 2.886936 5.373560 5.240877 4.155670 3.424701 2.702198 4.606703 4.093811 4.852587 0.000000 6.783963 2.502309 6.544550 5.018683 6.849935 7.600583 5.300692 6.585936 1.101975 3.063064 2.174849 4.449801 2.896669 5.380536 5.249952 4.166070 2.704648 3.425447 4.096540 4.608059 4.854803 1.811608 0.000000 8.715806 2.985773 5.806915 4.953663 4.800411 5.753650 4.720046 4.637103 2.459242 2.188104 3.947355 3.433559 1.091038 3.913108 3.404651 2.138622 4.827199 4.818415 6.198346 6.191343 6.759528 2.186899 2.197949 0.000000 12.116836 5.021558 2.344286 3.918159 3.998619 2.464553 2.628177 2.717627 6.389544 3.473615 7.682962 2.171203 3.915697 1.093253 2.179933 3.448768 8.419764 8.408725 9.700351 9.690498 10.260612 6.408714 6.414963 5.006358 0.000000 11.193496 5.016806 6.058665 6.134921 2.432163 3.980041 5.380867 2.699802 4.929603 3.469541 6.424913 3.904862 2.179380 3.432846 2.170351 1.093225 7.253728 7.241542 8.643321 8.632902 9.237975 4.557160 4.568533 2.478646 4.341101 0.000000 5.090451 3.642642 7.696818 5.780424 9.140300 9.652162 6.474379 8.763252 2.755949 4.918491 2.182634 6.097988 5.206555 7.237912 7.390648 6.488193 1.096111 3.438105 2.167871 3.924542 3.421621 3.761183 2.504476 4.676331 8.146448 6.968362 0.000000 5.089880 3.635884 7.680473 5.775822 9.114171 9.628692 6.461447 8.738889 2.754127 4.902562 2.182552 6.080894 5.187910 7.217498 7.368070 6.466250 3.438044 1.096115 3.924581 2.167840 3.421638 2.501515 3.760772 4.659903 8.126223 6.945489 4.349717 0.000000 3.025940 5.552963 9.577895 7.436078 11.581169 12.037323 8.380844 11.178457 4.723096 7.127531 3.454867 8.255033 7.542088 9.506166 9.768494 8.878823 2.181220 3.921992 1.093497 3.450221 2.180592 5.559700 4.800709 6.972763 10.366794 9.362360 2.500163 5.018063 0.000000 3.025001 5.548164 9.564224 7.431930 11.560460 12.018255 8.370350 11.159179 4.721946 7.116258 3.454732 8.242035 7.529092 9.490301 9.751209 8.862684 3.921924 2.181029 3.450179 1.093461 2.180580 4.797620 5.560744 6.961728 10.350526 9.345324 5.017987 2.500088 4.351994 0.000000 C13H9BrN2O4S 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 0 360.11909999999983 AuxInfo=1/0/N:17,18,19,20,16,13,14,9,11,21,15,12,10,1,8,7,5,6,3,4,2/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30BrSO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s9;s7s10;s10;s12;s8s14;s13s15;s11;s11;s17;s18;s1s19s20;s9;s9;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6741893 0.0625491 0.0584682 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= 10878 NPrTT= 55398 LenC2= 8932 LenP2D= 28081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.55D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 223 223 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1320.65969304790 -1320.45214954252 0.207543505380 -1320.93812758482 -0.485978042302 -1319.37714286550 1.560984719323 -1321.04877017414 -1.671627308645 -1321.20988315295 -0.161112978803 -1321.22496708872 -0.015083935778 -1321.23142832185 -0.006461233123 -1321.24065389746 -0.009225575617 -1321.24167943914 -0.001025541679 -1321.24169966265 -0.000020223507 -1321.24170370159 -0.000004038939 -1321.24170410507 -0.000000403476 -1321.24170417592 -0.000000070853 -1321.24170418155 -0.000000005629 -1321.24170418201 -0.000000000462 -1321.24170418202 -0.000000000015 -1321.24170418204 -0.000000000017 -1321.24170418 18 1.307178054300e+03 -6.282903847962e+03 2.060672901747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=404649568. IVT= 190345 IEndB= 190345 NGot= 939524096 MDV= 541615046 LenX= 541615046 LenY= 541558436 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= 28203 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= 939523555 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=404468564. 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= 28203 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= 1.33D-14 1.08D-09 XBig12= 1.40D+03 2.07D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.68D+03 1.33D+01. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 5.37D+00 3.50D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 7.85D-03 1.59D-02. 87 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 2.50D-06 1.44D-04. 27 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.63D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 3.53D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.523 16.850 184.414 0.354 -0.044 117.548 821.864 23.663 463.810 1.536 -0.173 224.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.300S 2018-03-16T05:32:24.000+01:00 -88.14426 -18.82196 -18.81791 -18.81655 -18.81637 -14.23022 -14.22817 -10.01145 -10.00900 -10.00237 -9.98486 -9.97310 -9.97163 -9.96952 -9.96844 -9.95574 -9.94347 -9.94343 -9.94315 -9.94312 -7.74381 -5.76690 -5.76139 -5.75418 -1.12936 -1.12614 -0.97426 -0.97115 -0.86176 -0.82603 -0.79845 -0.78219 -0.76917 -0.74211 -0.71313 -0.70831 -0.68148 -0.65994 -0.62476 -0.59723 -0.58746 -0.55530 -0.55137 -0.51926 -0.49521 -0.49073 -0.48865 -0.48517 -0.48471 -0.46924 -0.46242 -0.45669 -0.44694 -0.44437 -0.43631 -0.41377 -0.40856 -0.40284 -0.39331 -0.38642 -0.37762 -0.36349 -0.34105 -0.33981 -0.33409 -0.31456 -0.29494 -0.29438 -0.28536 -0.28220 -0.27557 -0.27198 -0.26915 -0.26233 -0.25565 -0.25459 -0.24145 -0.23592 -0.15771 -0.15594 -0.08599 -0.08513 -0.07319 -0.06671 -0.06144 -0.02824 -0.01402 0.03195 0.03425 0.04326 0.04978 0.05121 0.05756 0.06204 0.07600 0.08560 0.08939 0.10788 0.11514 0.12106 0.12861 0.13055 0.13547 0.13641 0.14594 0.15342 0.16806 0.17337 0.18067 0.18320 0.18901 0.22366 0.22634 0.23934 0.24521 0.24653 0.26089 0.26632 0.27468 0.28100 0.28405 0.28551 0.29100 0.29492 0.30367 0.30530 0.30967 0.31547 0.32748 0.33528 0.33741 0.34296 0.34486 0.34837 0.35690 0.36231 0.36437 0.38016 0.38507 0.38935 0.39338 0.39652 0.40682 0.41409 0.42175 0.42690 0.43931 0.45214 0.46002 0.46601 0.47840 0.48285 0.48891 0.49728 0.51729 0.52214 0.52826 0.53957 0.54994 0.56673 0.58315 0.58868 0.58899 0.60726 0.60841 0.62843 0.64359 0.64626 0.65508 0.66915 0.68193 0.68340 0.70872 0.71649 0.71701 0.72711 0.73753 0.74690 0.77862 0.79287 0.80429 0.83245 0.85283 0.86390 0.89369 0.89956 0.91857 0.92807 0.93514 0.95475 0.97212 1.00135 1.00886 1.04030 1.05184 1.07711 1.08993 1.10632 1.13483 1.14246 1.24938 1.27605 1.29078 1.29332 1.33537 1.37495 1.40046 1.42630 1.53072 1.54810 1.71871 1.75650 5.09163 5.14513 5.27158 7.40033 7.49738 22.20281 22.29441 22.47843 22.51077 22.52605 22.53222 22.57380 22.61259 22.62994 22.64873 22.65094 22.72567 22.74484 31.31411 31.33929 41.43007 41.43498 41.52944 41.55005 191.69283 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 O O N N C C C C C C C C C C C C C H H H H H H H H H 0.028446 0.365012 -0.190543 -0.185425 -0.201847 -0.192992 0.008285 0.019798 -0.863210 -0.450235 0.485497 0.526208 -0.046451 -0.496016 0.444372 -0.436965 -0.362830 -0.362189 -0.177192 -0.177097 -0.209765 0.281857 0.282624 0.271690 0.339954 0.296115 0.244616 0.244528 0.256863 0.256893 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 19 20 21 Br S O O O O N N C C C C C C C C C C C C C 0.028446 0.365012 -0.190543 -0.185425 -0.201847 -0.192992 0.008285 0.019798 -0.298729 -0.450235 0.485497 0.526208 0.225239 -0.156062 0.444372 -0.140850 -0.118214 -0.117661 0.079671 0.079796 -0.209765 0.00000 1.78951934e+00 -1.78674589e+00 1.17467984e-02 4.28522711e+02 1.68501284e+01 1.84414464e+02 3.54031240e-01 -4.39860383e-02 1.17548192e+02 -6.9364 -3.4557 -0.0013 -0.0004 0.0014 2.9890 11.1445 22.0991 24.9573 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 10.0106 22.0687 24.9568 45.9986 54.4252 82.1440 87.0120 112.5830 122.9222 159.3132 164.5454 206.8998 215.5228 282.5627 285.7512 295.6398 322.1886 341.5822 364.0754 366.7252 405.0869 440.4145 482.8213 493.1893 504.1245 515.8791 587.3659 601.6139 624.7356 635.7199 649.1466 660.0123 693.7517 712.3742 726.9430 736.5813 756.2978 802.8630 831.7312 832.9922 843.7196 870.6781 893.8400 957.8051 971.2655 975.0137 993.6372 996.7719 1030.5240 1060.4977 1080.3146 1096.4137 1117.8572 1143.3547 1149.5711 1189.6522 1193.2960 1207.4704 1219.0776 1224.9028 1263.6289 1298.5701 1350.0862 1361.5695 1376.4719 1384.0543 1394.5988 1424.2148 1446.7670 1462.8632 1473.2002 1573.1470 1580.5634 1597.3000 1600.4723 3024.9884 3108.4301 3135.7983 3138.0152 3171.8176 3174.7818 3175.2787 3184.5515 3192.9296 10.3586 4.1861 14.5634 9.3445 13.7893 7.4202 10.8314 10.6929 12.4920 5.4736 12.9131 10.0233 4.4929 7.5400 8.7312 11.9726 9.7547 11.6344 10.0320 2.5046 2.8523 3.4273 9.6864 3.6570 4.8669 7.7788 6.5712 6.4524 6.8240 4.9644 7.5602 7.9834 10.3018 5.4521 3.4042 5.8717 12.5814 3.8922 1.4320 1.2483 1.7534 8.7448 1.4258 1.3543 1.3795 1.4443 1.3563 4.8865 4.9509 2.6600 1.8512 1.3512 7.6447 1.0927 1.3968 1.1202 11.0320 2.1814 2.3651 2.5762 1.4669 1.2748 4.4062 10.1763 7.0763 10.3735 2.6785 6.9840 1.9051 1.2951 2.3920 8.7938 7.1610 6.1531 7.0182 1.0562 1.1097 1.0902 1.0902 1.0952 1.0964 1.0886 1.0920 1.0961 0.0006 0.0012 0.0053 0.0116 0.0241 0.0295 0.0483 0.0799 0.1112 0.0819 0.2060 0.2528 0.1230 0.3547 0.4200 0.6165 0.5966 0.7998 0.7835 0.1985 0.2758 0.3917 1.3304 0.5241 0.7287 1.2197 1.3357 1.3760 1.5692 1.1821 1.8770 2.0490 2.9213 1.6301 1.0599 1.8769 4.2400 1.4782 0.5837 0.5103 0.7354 3.9058 0.6712 0.7320 0.7667 0.8090 0.7890 2.8605 3.0978 1.7626 1.2729 0.9570 5.6284 0.8416 1.0876 0.9341 9.2555 1.8739 2.0709 2.2774 1.3800 1.2665 4.7319 11.1153 7.8993 11.7080 3.0693 8.3465 2.3495 1.6330 3.0586 12.8223 10.5401 9.2495 10.5919 5.6946 6.3174 6.3163 6.3253 6.4920 6.5112 6.4668 6.5248 6.5837 1.4698 0.0025 0.5886 0.4474 0.1185 2.4445 0.4608 1.5245 0.5000 2.2827 4.1309 8.5024 0.2056 0.7722 11.7013 0.1528 6.1066 1.2344 2.7576 0.8417 0.0002 1.1873 4.2686 27.3926 7.2323 19.0651 14.4457 2.2203 0.1751 8.3216 13.6359 8.5410 9.1226 10.3125 5.9209 1.9938 16.6743 28.3373 22.6867 0.0126 62.2179 27.5422 0.0017 0.4657 0.0330 26.7568 1.5317 78.2048 75.3251 46.3238 30.7892 4.6777 21.3191 3.6720 9.3395 9.3254 391.0173 297.1571 105.6669 0.1649 23.3070 0.0000 56.7818 110.1573 0.3513 94.7655 8.9739 12.6615 74.3149 3.6164 88.7957 34.5481 0.2095 33.8857 184.4733 11.6170 4.3353 6.2319 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