Gaussian 09 GINC-KIMIK2030 CBGUSER 000289119 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.09339999999986 0 1 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13907.inp" -scrdir="/scratch/" chk=000289119.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 000289119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 13 8 10 5 9 19 5 7 8 6 10 15 16 9 11 17 18 12 20 21 13 22 14 23 14 24 1.9151 1.8211 1.8179 1.4154 1.4051 1.0008 1.3901 1.4445 1.4734 1.4882 1.5241 1.1161 1.1113 1.4384 1.4056 1.1098 1.1117 1.4085 1.1069 1.1063 1.3842 1.0892 1.3846 1.0856 1.4162 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 9 5 5 7 3 3 4 5 5 5 10 10 15 4 4 9 2 2 2 4 4 17 3 3 7 2 2 2 6 6 20 7 7 13 9 9 14 1 1 11 12 12 13 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 9 19 19 7 8 8 4 6 6 10 15 16 15 16 16 9 11 11 4 17 18 17 18 18 7 12 12 6 20 21 20 21 21 13 22 22 14 23 23 11 14 14 13 24 24 102.6681 108.3137 125.8924 125.7785 107.5556 126.4512 125.9891 109.3857 121.8549 128.754 110.7181 109.1622 111.2643 110.1037 109.7712 105.7014 107.0611 133.629 119.3099 110.3245 110.0019 106.6026 111.1867 111.6058 106.9671 107.6833 130.3213 121.9951 109.3442 106.8737 110.1965 111.633 111.4774 107.199 117.6577 120.1422 122.2001 117.5344 121.0527 121.4129 118.9603 117.9341 123.1056 120.3973 120.0022 119.6005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 19 19 5 5 19 19 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 3 4 4 4 5 5 5 15 15 15 16 16 16 4 4 11 11 4 4 9 9 3 3 7 7 7 7 22 22 9 9 23 23 1 1 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 10 10 10 5 5 5 5 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 6 20 21 4 6 4 6 7 12 7 12 3 6 3 6 9 11 9 11 2 17 18 2 17 18 10 15 16 10 15 16 2 20 21 2 20 21 2 20 21 3 12 3 12 13 22 13 22 14 23 14 23 1 14 1 14 13 24 13 24 12 24 12 24 40.0028 -83.0198 161.3476 -61.8301 177.1871 61.031 -0.1629 179.0612 -178.8009 0.4233 0.2524 -179.9494 178.8923 -1.3095 0.0067 -179.1482 -179.2834 1.5617 0.1474 -179.8652 179.4417 -0.5709 -13.8514 108.4771 -132.1732 166.9851 -70.6864 48.6633 157.7504 -80.8856 35.3883 -23.1882 98.1759 -145.5502 53.1687 171.2139 -68.9266 -67.6383 50.4069 170.2665 176.3979 -65.5568 54.3027 -0.2462 179.9352 179.7642 -0.0544 -179.9673 0.0113 0.0189 179.9975 -179.7264 0.2864 0.0469 -179.9403 -179.975 0.0218 0.0468 -179.9564 -0.0059 -179.9901 179.9813 -0.0029 179.9676 -0.0481 -0.0292 179.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5778 NPrTT= 28511 LenC2= 5424 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.20D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00899 0.01344 0.01394 0.01549 0.01719 0.01760 0.01965 0.02014 0.02059 0.02095 0.02138 0.02160 0.02199 0.03282 0.03826 0.04608 0.05207 0.05627 0.06256 0.06959 0.09291 0.09518 0.10924 0.11376 0.11606 0.12528 0.15848 0.15999 0.16008 0.16110 0.17747 0.18282 0.19469 0.20940 0.22468 0.23881 0.23920 0.24506 0.24574 0.24974 0.24996 0.25631 0.29536 0.32101 0.32437 0.32556 0.32639 0.32971 0.33023 0.33282 0.34545 0.34700 0.35020 0.35361 0.35379 0.37019 0.41543 0.41819 0.42365 0.43264 0.44651 0.45743 0.47076 0.47712 0.48854 RFO step: Lambda=-2.26572627D-07. 1 2 0.00065211 0.00000038 0.00000157 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.72679 3.58846 3.57803 2.65845 2.64412 1.92337 2.64032 2.74326 2.84307 2.84587 2.91316 2.09494 2.09907 2.72294 2.68391 2.08913 2.08733 2.66458 2.08250 2.08517 2.65259 2.06689 2.66632 2.06958 2.68609 2.06620 1.69421 1.91184 2.17927 2.19206 1.86891 2.20055 2.21372 1.90301 2.13546 2.24466 1.93961 1.92484 1.92578 1.90548 1.90021 1.86623 1.87359 2.32726 2.08232 1.96159 1.88305 1.82530 1.95622 1.94597 1.88515 1.86742 2.28270 2.13307 1.94918 1.83429 1.88683 1.94476 1.94244 1.90218 2.05358 2.11881 2.11079 2.05913 2.12869 2.09536 2.07288 2.06163 2.14868 2.08959 2.09939 2.09421 0.73686 -1.42864 2.85063 -1.09230 3.07976 1.05030 0.00116 3.13205 3.13841 -0.01389 0.00107 -3.14051 -3.13614 0.00547 -0.00288 -3.13290 3.14002 0.01000 0.00350 3.13980 -3.13941 -0.00311 -0.30143 1.82292 -2.34448 2.84173 -1.31711 0.79867 2.80853 -1.35901 0.69889 -0.34602 1.76963 -2.45566 0.93352 2.97905 -1.17701 -1.19344 0.85209 2.97921 3.05814 -1.17952 0.94761 -0.00280 3.13878 -3.13998 0.00160 -3.13598 0.00620 -0.00018 -3.14118 3.13992 0.00014 -0.00166 -3.14144 3.14038 -0.00114 -0.00180 3.13986 0.00033 -3.14023 3.14015 -0.00041 -3.14043 0.00013 0.00109 -3.14153 0.00002 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 0.00009 -0.00006 0.00010 0.00002 0.00008 -0.00005 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00005 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00012 -0.00063 -0.00070 -0.00002 -0.00007 0.00007 0.00003 0.00001 0.00031 0.00000 0.00015 -0.00001 -0.00001 -0.00009 0.00006 0.00009 0.00003 0.00007 0.00004 0.00007 0.00002 0.00003 -0.00005 0.00004 0.00012 0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00004 -0.00021 0.00025 -0.00001 0.00011 -0.00010 -0.00012 -0.00011 0.00009 0.00014 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00024 0.00031 0.00016 -0.00031 -0.00013 -0.00026 0.00002 0.00000 -0.00002 0.00026 0.00001 0.00038 -0.00019 -0.00020 -0.00024 0.00006 -0.00009 0.00003 0.00000 -0.00006 0.00006 0.00013 0.00000 -0.00013 0.00007 0.00006 -0.00012 0.00002 0.00002 0.00011 0.00004 0.00012 0.00021 0.00043 -0.00007 0.00041 -0.00009 -0.00011 -0.00033 -0.00009 -0.00031 -0.00057 -0.00002 0.00007 0.00062 0.00050 0.00040 -0.00015 -0.00024 -0.00033 0.00003 -0.00061 0.00043 0.00079 0.00015 0.00026 0.00029 0.00032 -0.00036 -0.00032 -0.00030 0.00015 0.00021 -0.00037 0.00027 0.00033 -0.00025 0.00017 0.00023 -0.00035 -0.00024 -0.00004 -0.00016 0.00003 0.00006 0.00007 -0.00004 -0.00003 0.00025 0.00015 0.00001 -0.00009 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00006 0.00011 0.00006 0.00002 0.00003 -0.00002 0.00025 0.00010 0.00013 -0.00008 -0.00006 0.00001 0.00019 -0.00015 0.00006 0.00011 0.00017 -0.00011 -0.00004 0.00012 0.00003 -0.00008 -0.00003 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00000 -0.00005 -0.00003 -0.00023 0.00007 -0.00007 0.00000 0.00002 -0.00015 0.00013 -0.00006 -0.00003 0.00009 0.00003 0.00007 0.00001 -0.00012 -0.00038 0.00040 0.00001 -0.00003 0.00002 -0.00014 -0.00023 0.00032 -0.00016 -0.00004 0.00029 -0.00003 0.00002 0.00001 0.00003 0.00036 -0.00024 -0.00018 -0.00019 0.00026 -0.00015 0.00023 -0.00008 0.00004 0.00017 -0.00021 -0.00012 -0.00010 0.00023 -0.00014 0.00004 0.00010 0.00107 0.00154 0.00116 -0.00035 -0.00036 -0.00073 0.00041 -0.00002 0.00052 0.00008 -0.00004 -0.00008 -0.00014 -0.00019 -0.00061 -0.00014 -0.00026 0.00022 0.00058 0.00025 0.00023 -0.00011 -0.00117 -0.00170 -0.00146 -0.00075 -0.00127 -0.00104 0.00124 0.00116 0.00169 0.00071 0.00063 0.00116 -0.00047 -0.00013 -0.00006 -0.00050 -0.00015 -0.00008 -0.00070 -0.00035 -0.00028 -0.00034 -0.00030 -0.00006 -0.00002 0.00041 0.00023 0.00004 -0.00014 0.00004 0.00005 -0.00002 0.00000 -0.00014 -0.00003 0.00003 0.00014 0.00002 0.00002 0.00001 0.00000 0.00011 0.00012 0.00000 0.00000 0.00013 -0.00053 -0.00057 -0.00010 -0.00013 0.00008 0.00022 -0.00014 0.00036 0.00011 0.00033 -0.00011 -0.00005 0.00003 0.00008 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00007 0.00000 -0.00028 0.00008 -0.00007 -0.00001 -0.00002 -0.00035 0.00037 -0.00007 0.00007 -0.00001 -0.00008 -0.00005 0.00010 0.00003 -0.00042 0.00043 0.00002 -0.00006 0.00004 0.00011 0.00008 0.00048 -0.00047 -0.00017 0.00003 -0.00001 0.00002 -0.00001 0.00029 0.00036 0.00013 -0.00037 -0.00038 0.00002 -0.00009 0.00014 -0.00005 0.00004 0.00012 -0.00015 0.00000 -0.00010 0.00010 -0.00007 0.00010 -0.00003 0.00110 0.00156 0.00127 -0.00031 -0.00025 -0.00052 0.00085 -0.00010 0.00093 -0.00002 -0.00015 -0.00041 -0.00023 -0.00049 -0.00118 -0.00016 -0.00019 0.00083 0.00108 0.00065 0.00008 -0.00035 -0.00150 -0.00166 -0.00207 -0.00032 -0.00048 -0.00089 0.00149 0.00144 0.00201 0.00035 0.00030 0.00086 -0.00032 0.00008 -0.00042 -0.00023 0.00017 -0.00033 -0.00052 -0.00012 -0.00063 -0.00057 -0.00034 -0.00022 0.00002 0.00046 0.00030 0.00000 -0.00017 0.00029 0.00020 -0.00001 -0.00009 -0.00017 -0.00002 0.00000 0.00014 -0.00002 0.00002 0.00007 0.00011 0.00017 0.00014 0.00003 -0.00001 3.72692 3.58793 3.57745 2.65835 2.64399 1.92345 2.64054 2.74312 2.84343 2.84598 2.91349 2.09483 2.09903 2.72297 2.68399 2.08913 2.08733 2.66459 2.08252 2.08520 2.65258 2.06689 2.66634 2.06963 2.68616 2.06620 1.69393 1.91192 2.17921 2.19205 1.86889 2.20020 2.21409 1.90293 2.13554 2.24465 1.93953 1.92480 1.92588 1.90551 1.89979 1.86666 1.87361 2.32720 2.08236 1.96170 1.88313 1.82579 1.95575 1.94580 1.88518 1.86741 2.28272 2.13305 1.94948 1.83465 1.88696 1.94439 1.94206 1.90220 2.05349 2.11895 2.11075 2.05917 2.12881 2.09520 2.07288 2.06152 2.14878 2.08952 2.09949 2.09418 0.73796 -1.42708 2.85189 -1.09262 3.07951 1.04978 0.00201 3.13195 3.13934 -0.01391 0.00092 -3.14092 -3.13637 0.00497 -0.00407 -3.13306 3.13983 0.01083 0.00458 3.14046 -3.13933 -0.00346 -0.30293 1.82126 -2.34656 2.84141 -1.31759 0.79778 2.81002 -1.35757 0.70090 -0.34567 1.76993 -2.45479 0.93320 2.97913 -1.17743 -1.19367 0.85226 2.97888 3.05762 -1.17964 0.94698 -0.00337 3.13844 -3.14020 0.00162 -3.13552 0.00650 -0.00018 -3.14135 3.14021 0.00034 -0.00166 -3.14153 3.14021 -0.00116 -0.00181 3.14001 0.00032 -3.14020 3.14022 -0.00030 -3.14026 0.00027 0.00112 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000027 0.003523 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.887647e-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 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 13 8 10 5 9 19 5 7 8 6 10 15 16 9 11 17 18 12 20 21 13 22 14 23 14 24 1.9721 1.8989 1.8934 1.4068 1.3992 1.0178 1.3972 1.4517 1.5045 1.506 1.5416 1.1086 1.1108 1.4409 1.4203 1.1055 1.1046 1.41 1.102 1.1034 1.4037 1.0937 1.411 1.0952 1.4214 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 9 5 5 7 3 3 4 5 5 5 10 10 15 4 4 9 2 2 2 4 4 17 3 3 7 2 2 2 6 6 20 7 7 13 9 9 14 1 1 11 12 12 13 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 9 19 19 7 8 8 4 6 6 10 15 16 15 16 16 9 11 11 4 17 18 17 18 18 7 12 12 6 20 21 20 21 21 13 22 22 14 23 23 11 14 14 13 24 24 97.0711 109.5404 124.8631 125.5961 107.0809 126.0824 126.8366 109.0343 122.3529 128.6095 111.1314 110.2855 110.3391 109.1758 108.8741 106.9274 107.3488 133.3425 119.3081 112.3908 107.8911 104.5822 112.0832 111.4957 108.011 106.9953 130.789 122.2157 111.68 105.0971 108.1072 111.4267 111.2937 108.9871 117.6615 121.3988 120.9396 117.9797 121.9651 120.0551 118.7672 118.1225 123.1103 119.7246 120.2861 119.9893 -DE/DX = 0.0|-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 = 0.0001|-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 8 8 8 9 9 19 19 5 5 19 19 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 3 4 4 4 5 5 5 15 15 15 16 16 16 4 4 11 11 4 4 9 9 3 3 7 7 7 7 22 22 9 9 23 23 1 1 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 8 8 8 10 10 10 5 5 5 5 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 6 20 21 4 6 4 6 7 12 7 12 3 6 3 6 9 11 9 11 2 17 18 2 17 18 10 15 16 10 15 16 2 20 21 2 20 21 2 20 21 3 12 3 12 13 22 13 22 14 23 14 23 1 14 1 14 13 24 13 24 12 24 12 42.2191 -81.855 163.3289 -62.5843 176.4573 60.1775 0.0666 179.4531 179.8174 -0.7961 0.0612 -179.9382 -179.6874 0.3132 -0.1652 -179.502 179.9097 0.573 0.2007 179.8974 -179.875 -0.1783 -17.2704 104.4457 -134.3291 162.8191 -75.4648 45.7605 160.9167 -77.8656 40.0433 -19.8255 101.3922 -140.6989 53.4869 170.6871 -67.4375 -68.3793 48.8209 170.6963 175.2185 -67.5813 54.294 -0.1605 179.839 -179.9076 0.0919 -179.6785 0.3554 -0.0104 -179.9766 179.9043 0.0083 -0.095 -179.991 179.9304 -0.0654 -0.1033 179.9009 0.0191 -179.9218 179.9171 -0.0237 -179.9335 0.0076 0.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.09339999999986 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.793703 0.000000 6.050606 4.410559 0.000000 5.473244 2.711335 2.289459 0.000000 6.437736 3.009032 1.415373 1.390055 0.000000 7.908106 2.731893 2.537956 2.595523 1.488168 0.000000 4.161190 4.111285 2.295950 1.444518 2.286965 3.747371 0.000000 6.017008 1.821125 3.719288 1.473389 2.556722 3.197266 2.599782 0.000000 4.666976 4.937551 1.405128 2.318401 2.286372 3.705518 1.438439 3.749216 0.000000 8.396015 1.817893 3.787737 2.960043 2.478390 1.524126 4.348769 2.841353 4.718605 0.000000 2.854964 5.020646 3.618830 2.620010 3.676704 5.110479 1.405639 3.284868 2.454491 5.549637 0.000000 4.173051 6.324871 2.553365 3.665762 3.670074 5.035700 2.489997 5.034041 1.408529 6.109147 2.873019 0.000000 1.915117 6.340839 4.136483 3.798867 4.603422 6.088744 2.387077 4.644326 2.752474 6.720116 1.384195 2.430454 0.000000 2.866049 6.909776 3.746285 4.223636 4.621899 6.078172 2.810779 5.378341 2.388370 6.974467 2.462286 1.384627 1.416170 0.000000 8.350363 2.995380 2.987132 3.167850 2.133213 1.116064 4.257777 3.706765 4.156649 2.176674 5.594644 5.425966 6.539641 6.488994 0.000000 8.487108 3.725272 2.729095 3.424101 2.156234 1.111344 4.387257 4.159587 4.052198 2.168863 5.777275 5.251036 6.619624 6.419986 1.775390 0.000000 6.011818 2.435333 4.292180 2.141149 3.216577 3.838379 3.008887 1.109818 4.211391 3.246652 3.457620 5.411643 4.797830 5.633842 4.540322 4.650356 0.000000 5.702487 2.389425 4.365786 2.147799 3.347675 4.065694 2.881000 1.111709 4.167693 3.781542 3.197005 5.323620 4.553349 5.461768 4.361582 5.094496 1.785411 0.000000 6.790553 5.112544 1.000758 3.251315 2.160005 2.824119 3.263958 4.638610 2.149459 4.233593 4.533117 2.913530 4.883651 4.252225 3.139730 2.668337 5.212374 5.311638 0.000000 9.482844 2.387096 4.680317 4.027438 3.445612 2.189111 5.422256 3.805669 5.723449 1.106935 6.631349 7.101864 7.802810 8.023359 2.479037 2.566992 4.202324 4.648690 4.979722 0.000000 8.348759 2.432515 4.019730 3.172895 2.827880 2.186644 4.450780 3.033777 4.847509 1.106254 5.575526 6.188178 6.723062 7.001019 3.103851 2.492094 3.059323 4.094629 4.483483 1.781372 0.000000 2.988591 4.894038 4.463777 2.951112 4.228426 5.546126 2.167921 3.100706 3.447003 5.717168 1.089229 3.962242 2.170082 3.455546 6.030043 6.319437 3.118462 2.772545 5.427717 6.774536 5.719643 0.000000 5.024612 7.059229 2.881199 4.493021 4.207997 5.413844 3.475455 5.924478 2.177145 6.634547 3.958600 1.085594 3.424440 2.159303 5.742089 5.441977 6.332243 6.281139 2.862585 7.556139 6.726874 5.047826 0.000000 2.947562 7.999561 4.678790 5.313931 5.659492 7.093306 3.901397 6.460036 3.387848 8.037325 3.434496 2.149212 2.173265 1.091256 7.478261 7.369332 6.686055 6.505279 5.050273 9.078205 8.046699 4.337642 2.496174 0.000000 1.1681266 0.2011357 0.1731050 -9.93199 -9.92815 -9.92433 -9.91457 -9.91171 -9.91054 -9.91051 -9.90634 -7.67480 -5.69823 -5.69281 -5.68309 -0.90532 -0.79702 -0.78145 -0.74792 -0.72499 -0.69950 -0.67181 -0.66073 -0.60904 -0.56662 -0.55294 -0.53818 -0.50393 -0.49186 -0.45090 -0.43047 -0.42326 -0.40554 -0.40356 -0.39907 -0.38455 -0.38077 -0.37583 -0.36467 -0.34710 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4.232106 5.451491 3.495897 5.989055 2.196057 6.703039 3.983333 1.095176 3.443930 2.176702 5.769355 5.486666 6.432762 6.334631 2.889942 7.610852 6.805782 5.076839 0.000000 3.003885 8.148122 4.706846 5.354125 5.695003 7.145262 3.933306 6.534789 3.417345 8.114568 3.461894 2.177690 2.183935 1.093385 7.535426 7.413409 6.824883 6.560932 5.087644 9.144470 8.117482 4.356947 2.510874 0.000000 1.1226011 0.1949545 0.1676935 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5778 NPrTT= 28511 LenC2= 5411 LenP2D= 18328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.74D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -890.423503984423 -890.462868257775 -0.039364273352 -890.592972592265 -0.130104334490 -890.595255204972 -0.002282612707 -890.637243804241 -0.041988599270 -890.637745072521 -0.000501268280 -890.637805783676 -0.000060711156 -890.637824762859 -0.000018979182 -890.637825574743 -0.000000811884 -890.637825742705 -0.000000167962 -890.637825760603 -0.000000017898 -890.637825761555 -0.000000000952 -890.637825761688 -0.000000000133 -890.637825761675 0.000000000013 -890.637825762 14 8.787766962667e+02 -3.896229638370e+03 1.221306781400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.02689075e+00 1.63397117e+00 2.92448214e-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 35 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016373255 -0.011962538 0.000476465 0.029923745 -0.033766708 -0.021894694 -0.005429200 -0.027385100 0.000290384 -0.014419323 0.009852326 0.000618568 -0.009481229 0.011064992 0.000850592 0.006597576 0.016304155 -0.005372126 0.007336251 0.013239716 0.000415736 -0.012170264 -0.012217922 0.008877500 0.003676574 0.004595710 -0.000324064 0.006301963 0.012983907 0.013988937 0.009477522 -0.008978611 0.000162597 0.018176376 0.007053574 -0.000340468 -0.003408319 0.008046605 -0.000344490 -0.016937593 -0.004962127 0.000292733 0.001290420 -0.002216909 0.003843663 -0.001535646 -0.000422793 0.000876334 0.000052223 -0.000342322 -0.001432073 0.003806344 0.002536784 0.001799018 0.003659303 0.014894835 -0.000358333 -0.003172921 -0.002114314 -0.001750150 -0.001104769 0.001082983 -0.000742555 -0.001891805 -0.003555274 0.000237512 -0.002431378 0.006232470 -0.000171878 -0.001942597 0.000036561 0.000000792 0.033766708 0.009801713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.647398558871 -890.647425988723 -0.000027429852 -890.647425636684 0.000000352039 -890.647426244980 -0.000000608296 -890.647426266497 -0.000000021517 -890.647426278217 -0.000000011720 -890.647426278403 -0.000000000186 -890.647426278453 -0.000000000050 -890.647426278455 -0.000000000002 -890.647426278 9 8.782124003675e+02 -3.871214049648e+03 1.209136565307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.076475 -14.051623 -9.954002 -9.950738 -9.948224 -9.935937 -9.932770 -9.928311 -9.919569 -9.916764 -9.915343 -9.915304 -9.911077 -7.677200 -5.700556 -5.696329 -5.685675 -0.908744 -0.789173 -0.766036 -0.741014 -0.719449 -0.691756 -0.666925 -0.660435 -0.607453 -0.564998 -0.552749 -0.537582 -0.502155 -0.492678 -0.449755 -0.428594 -0.419347 -0.404091 -0.399439 -0.397209 -0.381290 -0.375881 -0.374378 -0.361217 -0.346003 -0.330498 -0.317547 -0.316070 -0.302540 -0.276158 -0.257431 -0.251261 -0.246658 -0.200123 -0.190092 -0.187148 -0.054821 -0.040101 -0.023517 -0.002617 0.013824 0.024152 0.043648 0.048111 0.057632 0.060173 0.081597 0.098701 0.107903 0.113399 0.116992 0.130449 0.145906 0.148417 0.156050 0.160677 0.165468 0.173749 0.186787 0.196330 0.203970 0.216848 0.228724 0.248967 0.253895 0.259125 0.272764 0.275197 0.284277 0.292011 0.300685 0.312371 0.333944 0.334337 0.345637 0.351265 0.352505 0.360302 0.365235 0.370322 0.381384 0.393481 0.399482 0.405040 0.408421 0.420324 0.424430 0.440515 0.448516 0.461686 0.466682 0.481985 0.492515 0.502515 0.518663 0.529033 0.536587 0.566214 0.584924 0.594551 0.598170 0.614244 0.635254 0.646764 0.665755 0.691068 0.717788 0.738290 0.780839 0.813647 0.837902 0.861775 0.873054 0.929587 0.938845 0.952851 0.959125 0.965568 0.993259 1.008204 1.058201 1.078569 1.086172 1.109862 1.124326 1.160606 1.166617 1.182982 1.234551 1.285008 1.291400 1.366391 1.410086 1.461819 5.144336 5.159640 5.227936 7.385570 7.627905 22.301470 22.477262 22.538440 22.557212 22.577229 22.598138 22.642261 22.655837 22.694980 22.753495 22.804186 31.503300 191.655343 121.096299 22.044984 15.957443 15.955692 15.953907 15.957921 15.956912 15.956963 15.955256 15.952638 15.953970 15.955830 15.953519 18.393106 17.453615 17.459957 17.474096 1.806652 1.372281 1.560922 1.033134 1.446640 1.677944 1.714513 1.555512 1.510310 1.803773 1.562723 1.574395 1.527973 1.293856 1.322187 1.110689 1.326143 1.259383 1.111951 1.221127 1.279993 1.265005 1.284540 1.449777 1.127824 1.346058 1.368697 1.100754 1.551766 1.779214 0.958855 1.152315 0.756909 1.251825 1.808213 1.400238 1.453842 1.421827 1.577230 1.839222 2.003015 1.719028 1.268929 0.441012 0.256000 0.404636 1.113133 1.135310 1.536188 1.293030 1.337236 1.370671 1.159251 1.392673 0.882370 1.240296 1.438545 1.241107 1.467491 1.437022 1.329117 1.208457 1.616956 1.777902 1.319558 1.607043 1.505459 1.507779 1.348637 1.402399 1.550042 1.405650 1.478694 1.461005 1.553049 1.738040 1.537153 1.851307 1.624248 1.818491 1.496984 1.895567 2.053766 1.750806 2.268550 2.018924 1.719875 2.267229 1.841334 1.163470 2.323011 1.847953 1.914648 1.594868 2.080820 2.222196 1.622965 2.476615 2.258235 2.741758 2.511667 3.003225 2.581365 2.165717 2.620157 2.169553 2.768771 2.116346 2.569369 2.924147 2.546928 2.599019 2.497022 2.934185 3.023443 2.997948 3.103721 3.166555 2.949335 2.811535 2.917069 2.661630 2.610736 2.838353 2.704581 2.698806 2.799538 2.564228 3.067393 2.731452 2.815121 2.783658 2.869610 3.933369 13.854504 13.883466 13.874498 26.499112 6.614734 57.406838 57.407914 57.408589 57.403308 57.406471 57.396538 57.396827 57.382938 57.399337 57.389896 57.386011 80.072370 495.186820 8.782124003675D+02 PT1281S 2018-04-13T21:02:19.000+02:00 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 Br S N C C C C C C C C C C C H H H H H H H H H H -0.008281 0.227110 -0.477433 0.171457 0.255197 -0.454530 0.179134 -0.838264 0.208304 -0.729338 -0.353886 -0.351024 -0.255838 -0.164603 0.252516 0.217154 0.270953 0.267763 0.299182 0.269619 0.271044 0.256346 0.242133 0.245285 0.00000 -9.93594 -9.93277 -9.92831 -9.91957 -9.91676 -9.91534 -9.91530 -9.91108 -7.67720 -5.70056 -5.69633 -5.68568 -0.90874 -0.78917 -0.76604 -0.74101 -0.71945 -0.69176 -0.66692 -0.66044 -0.60745 -0.56500 -0.55275 -0.53758 -0.50215 -0.49268 -0.44976 -0.42859 -0.41935 -0.40409 -0.39944 -0.39721 -0.38129 -0.37588 -0.37438 -0.36122 -0.34600 -0.33050 -0.31755 -0.31607 -0.30254 -0.27616 -0.25743 -0.25126 -0.24666 -0.20012 -0.19009 -0.18715 -0.05482 -0.04010 -0.02352 -0.00262 0.01382 0.02415 0.04365 0.04811 0.05763 0.06017 0.08160 0.09870 0.10790 0.11340 0.11699 0.13045 0.14591 0.14842 0.15605 0.16068 0.16547 0.17375 0.18679 0.19633 0.20397 0.21685 0.22872 0.24897 0.25389 0.25912 0.27276 0.27520 0.28428 0.29201 0.30069 0.31237 0.33394 0.33434 0.34564 0.35126 0.35251 0.36030 0.36524 0.37032 0.38138 0.39348 0.39948 0.40504 0.40842 0.42032 0.42443 0.44051 0.44852 0.46169 0.46668 0.48199 0.49251 0.50252 0.51866 0.52903 0.53659 0.56621 0.58492 0.59455 0.59817 0.61424 0.63525 0.64676 0.66575 0.69107 0.71779 0.73829 0.78084 0.81365 0.83790 0.86177 0.87305 0.92959 0.93884 0.95285 0.95913 0.96557 0.99326 1.00820 1.05820 1.07857 1.08617 1.10986 1.12433 1.16061 1.16662 1.18298 1.23455 1.28501 1.29140 1.36639 1.41009 1.46182 5.14434 5.15964 5.22794 7.38557 7.62790 22.30147 22.47726 22.53844 22.55721 22.57723 22.59814 22.64226 22.65584 22.69498 22.75349 22.80419 31.50330 191.65534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21342 0.78353 1.08817 1.21598 1.35750 0.31187 0.41905 0.56528 0.01918 0.02269 0.02348 0.74106 1.22734 0.97792 1.00840 1.07415 0.86170 1.79156 1.79728 1.80598 0.21245 0.21146 0.21035 0.60568 0.68031 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0.50793 0.24101 0.50930 0.27357 0.50882 0.21944 0.50783 0.22951 0.49320 0.20243 0.51044 0.22729 0.50944 0.22181 0.51245 0.23382 0.51408 0.24889 0.51249 0.24221 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 Br S N C C C C C C C C C C C H H H H H H H H H H -0.020147 0.174662 -0.472874 0.161001 0.251780 -0.445554 0.174168 -0.808199 0.219123 -0.696941 -0.356558 -0.347909 -0.231776 -0.174829 0.251059 0.217132 0.271741 0.262666 0.304376 0.262269 0.268754 0.253730 0.237032 0.245293 0.00000 1.11737851e+00 1.69429464e+00 3.24630528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8401 4.3065 0.8251 5.2242 -105.2333 -87.7997 -103.1839 3.6853 3.6483 -1.4660 -6.4943 10.9393 -4.4450 3.6853 3.6483 -1.4660 74.9188 114.6859 7.1465 3.3155 85.4398 11.1045 19.5265 26.6159 -0.1049 -3.0821 -4983.9729 -1107.0393 -168.4990 -22.5157 70.3951 -52.4171 -7.0009 44.1227 -11.7769 -1064.1763 -895.8069 -238.6968 -15.6122 12.9914 -25.0112 0 -890.6474263 8.789E-9 6.839E-5 -4.8283617,8.1330825,-3.3047208,2.7399266,2.7124411,-1.0899295 C01 [X(C11H10Br1N1S1)] 1.1173785 1.6942946 0.3246305 @ -0.000021057 -0.000012620 0.000001313 -0.000036676 0.000054416 0.000057248 -0.000049466 -0.000132892 -0.000004108 -0.000230610 -0.000045935 -0.000103384 0.000017139 0.000127853 0.000091080 0.000011478 0.000201225 -0.000121931 0.000063423 0.000046326 0.000067021 0.000197687 -0.000118063 -0.000032915 0.000029011 0.000066202 -0.000023173 0.000043695 -0.000187790 0.000021472 0.000000791 -0.000074214 0.000011936 0.000088091 -0.000031291 0.000000786 0.000100062 0.000050155 0.000002769 -0.000085140 0.000015438 0.000006902 -0.000025791 -0.000047656 0.000027118 0.000008609 -0.000058767 0.000043957 -0.000010052 0.000043616 0.000008360 -0.000027364 0.000015369 -0.000004919 0.000013936 0.000033933 -0.000028719 -0.000003781 0.000040528 -0.000023078 -0.000028854 0.000013245 -0.000003572 -0.000022121 -0.000003010 0.000001853 -0.000035253 0.000009300 0.000001356 0.000002245 -0.000005365 0.000002629 258.09339999999986 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000289119 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10BrNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.09339999999986 0 1 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14440.inp" -scrdir="/scratch/" chk=000289119-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 000289119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000205 0.000070 0.033974 0.011459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.177672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.2177122446 169 383 169 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 258.09339999999986 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.957486 0.000000 6.124578 4.529119 0.000000 5.555524 2.836537 2.283266 0.000000 6.523539 3.142963 1.406793 1.397197 0.000000 8.011403 2.849215 2.552346 2.616507 1.505971 0.000000 4.241832 4.234258 2.283122 1.451668 2.291505 3.769897 0.000000 6.121248 1.898929 3.741632 1.504488 2.586825 3.223262 2.643788 0.000000 4.749087 5.068464 1.399208 2.330462 2.292071 3.728034 1.440920 3.794817 0.000000 8.509156 1.893409 3.825107 2.985269 2.513624 1.541578 4.385388 2.841855 4.764481 0.000000 2.919607 5.136971 3.621654 2.637173 3.695600 5.146977 1.420262 3.332871 2.469195 5.596020 0.000000 4.253823 6.454344 2.554158 3.679986 3.676558 5.057673 2.496146 5.083467 1.410037 6.158189 2.888208 0.000000 1.972130 6.477357 4.154081 3.834025 4.636631 6.139963 2.416308 4.712190 2.777292 6.788227 1.403690 2.449503 0.000000 2.924443 7.057512 3.772464 4.261990 4.657267 6.130639 2.840295 5.450095 2.417806 7.049685 2.484064 1.410957 1.421418 0.000000 8.477332 3.101850 2.993367 3.217362 2.157444 1.108595 4.302561 3.769656 4.183635 2.174429 5.657962 5.447842 6.610085 6.549620 0.000000 8.567867 3.827290 2.756319 3.417004 2.159778 1.110783 4.386559 4.151570 4.067700 2.172133 5.787562 5.270492 6.650040 6.462063 1.783224 0.000000 6.197950 2.473449 4.317995 2.176295 3.228866 3.815575 3.096516 1.105519 4.287389 3.191604 3.576623 5.504675 4.938332 5.765930 4.550447 4.577118 0.000000 5.775766 2.425320 4.383952 2.168281 3.378994 4.106399 2.909637 1.104570 4.202562 3.785558 3.221293 5.360888 4.598010 5.513713 4.457438 5.105885 1.788124 0.000000 6.880711 5.233386 1.017802 3.259207 2.156830 2.828490 3.268994 4.671117 2.156749 4.268326 4.553623 2.922650 4.915640 4.289244 3.123554 2.695731 5.238987 5.347159 0.000000 9.590743 2.426176 4.707564 4.050134 3.472044 2.198202 5.452739 3.809737 5.758367 1.102010 6.673494 7.138641 7.863994 8.088488 2.462212 2.576954 4.145026 4.661563 5.001384 0.000000 8.429478 2.470059 4.061529 3.153603 2.845727 2.197599 4.456599 2.964266 4.885889 1.103423 5.584702 6.236750 6.765405 7.065353 3.098003 2.489537 2.925469 4.020371 4.535103 1.795332 0.000000 3.020427 5.018764 4.481300 2.988965 4.268371 5.604716 2.198196 3.166522 3.473005 5.780985 1.093750 3.981788 2.178376 3.471695 6.122972 6.344304 3.264015 2.810528 5.462213 6.838054 5.732832 0.000000 5.100357 7.206498 2.906814 4.524124 4.232106 5.451491 3.495897 5.989054 2.196056 6.703039 3.983333 1.095176 3.443929 2.176702 5.769354 5.486665 6.432763 6.334631 2.889942 7.610852 6.805782 5.076838 0.000000 3.003885 8.148122 4.706847 5.354124 5.695003 7.145263 3.933306 6.534789 3.417345 8.114568 3.461894 2.177690 2.183935 1.093385 7.535426 7.413409 6.824883 6.560932 5.087644 9.144470 8.117482 4.356947 2.510875 0.000000 C11H10BrNS 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 0 258.09339999999986 AuxInfo=1/0/N:14,12,6,10,11,8,13,7,4,9,5,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3/rA:24BrSNC3C3CC3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s4;s2s4;s3s7;s2s6;s7;s9;s1s11;s12s13;s6;s6;s8;s8;s3;s10;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1226014 0.1949545 0.1676935 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= 5778 NPrTT= 28511 LenC2= 5411 LenP2D= 18328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.74D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -890.441971240009 -890.471093013739 -0.029121773730 -890.605071850156 -0.133978836417 -890.607911441993 -0.002839591837 -890.646207404361 -0.038295962368 -890.647283297559 -0.001075893198 -890.647344618393 -0.000061320834 -890.647370162947 -0.000025544554 -890.647371811636 -0.000001648689 -890.647372029241 -0.000000217605 -890.647372061880 -0.000000032639 -890.647372063361 -0.000000001481 -890.647372063533 -0.000000000172 -890.647372063524 0.000000000009 -890.647372064 14 8.782127292395e+02 -3.871214644822e+03 1.209136831274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 939524096 MDV= 836233717 LenX= 836233717 LenY= 836204715 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647599. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.20D-15 1.33D-09 XBig12= 4.96D+02 1.20D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.20D-15 1.33D-09 XBig12= 1.16D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 8.20D-15 1.33D-09 XBig12= 9.90D-01 2.39D-01. 72 vectors produced by pass 3 Test12= 8.20D-15 1.33D-09 XBig12= 9.28D-04 3.89D-03. 59 vectors produced by pass 4 Test12= 8.20D-15 1.33D-09 XBig12= 1.73D-07 5.15D-05. 14 vectors produced by pass 5 Test12= 8.20D-15 1.33D-09 XBig12= 1.32D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.33D-09 XBig12= 1.84D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.270 11.138 153.305 0.255 0.890 73.342 431.604 41.320 313.320 -2.742 3.619 120.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1198S 2018-04-13T21:07:38.000+02:00 -88.07645 -14.05162 -9.95401 -9.95074 -9.94822 -9.93593 -9.93276 -9.92832 -9.91957 -9.91676 -9.91535 -9.91531 -9.91107 -7.67718 -5.70053 -5.69630 -5.68565 -0.90875 -0.78917 -0.76603 -0.74101 -0.71945 -0.69175 -0.66693 -0.66044 -0.60745 -0.56500 -0.55275 -0.53758 -0.50215 -0.49268 -0.44975 -0.42859 -0.41935 -0.40409 -0.39944 -0.39721 -0.38129 -0.37588 -0.37438 -0.36121 -0.34600 -0.33050 -0.31755 -0.31607 -0.30254 -0.27615 -0.25743 -0.25126 -0.24668 -0.20012 -0.19008 -0.18715 -0.05482 -0.04010 -0.02352 -0.00261 0.01383 0.02415 0.04364 0.04812 0.05763 0.06018 0.08161 0.09871 0.10790 0.11340 0.11699 0.13044 0.14591 0.14842 0.15605 0.16067 0.16547 0.17375 0.18679 0.19634 0.20397 0.21684 0.22873 0.24897 0.25390 0.25912 0.27280 0.27520 0.28428 0.29203 0.30071 0.31236 0.33396 0.33432 0.34566 0.35129 0.35249 0.36032 0.36525 0.37033 0.38138 0.39350 0.39950 0.40504 0.40844 0.42029 0.42446 0.44053 0.44853 0.46169 0.46671 0.48199 0.49255 0.50254 0.51868 0.52908 0.53661 0.56624 0.58491 0.59455 0.59821 0.61425 0.63531 0.64680 0.66578 0.69108 0.71780 0.73832 0.78084 0.81365 0.83789 0.86179 0.87305 0.92959 0.93884 0.95285 0.95913 0.96557 0.99326 1.00821 1.05818 1.07857 1.08618 1.10985 1.12434 1.16058 1.16660 1.18299 1.23453 1.28501 1.29140 1.36639 1.41008 1.46183 5.14436 5.15967 5.22799 7.38558 7.62784 22.30147 22.47726 22.53844 22.55722 22.57723 22.59815 22.64226 22.65584 22.69498 22.75350 22.80419 31.50330 191.65537 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 Br S N C C C C C C C C C C C H H H H H H H H H H -0.020199 0.174602 -0.472929 0.161272 0.251692 -0.445531 0.174303 -0.808302 0.219135 -0.696959 -0.356490 -0.347883 -0.231786 -0.174835 0.251039 0.217121 0.271720 0.262633 0.304368 0.262270 0.268732 0.253713 0.237025 0.245290 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 Br S N C C C C C C C C C C C -0.020199 0.174602 -0.168562 0.161272 0.251692 0.022629 0.174303 -0.273949 0.219135 -0.165957 -0.102777 -0.110858 -0.231786 0.070455 0.00000 1.30375136e+00 1.55590125e+00 3.23405786e-01 2.47269611e+02 1.11383805e+01 1.53304758e+02 2.54892513e-01 8.90334550e-01 7.33416570e+01 -10.4570 -7.2947 0.0016 0.0018 0.0021 3.3370 51.6178 74.5306 102.0322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6024 74.5292 102.0245 158.9925 162.9016 236.4428 245.5020 252.3634 303.7851 326.1574 343.7564 413.1293 428.6955 485.2245 502.0047 541.7150 582.8222 611.1593 630.1758 635.9011 668.9135 696.7498 742.6473 752.4981 793.8490 828.1022 852.2993 872.3380 889.8541 931.9633 946.4689 988.7573 1017.9057 1043.8484 1126.0125 1137.3066 1153.6997 1164.7106 1180.6074 1214.2353 1234.6873 1249.1649 1279.9655 1288.2741 1297.3509 1348.7023 1402.9838 1428.5539 1437.9662 1443.5089 1449.6971 1453.5084 1469.0233 1568.0572 1595.1007 1629.1512 2956.3032 2995.5900 3005.5595 3029.8047 3057.7910 3104.9313 3140.1973 3162.3803 3173.9906 3605.0412 4.2042 5.0873 10.6020 3.8955 3.2438 5.2752 3.6101 4.2564 4.7543 4.5686 5.3817 3.3704 3.3432 4.5905 1.2028 4.3014 3.5271 4.7155 5.1781 5.9955 4.2866 5.0325 3.7978 5.1463 1.4925 2.7152 2.0445 1.6575 1.8998 1.3356 2.8181 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