Gaussian 09 GINC-KIMIK2019 CBGUSER 000179823 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.8646999999999 0 1 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21773.inp" -scrdir="/scratch/" chk=000179823.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 000179823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 8 11 11 11 12 13 13 14 9 10 15 16 17 18 19 20 21 14 1.8247 1.8078 1.8277 1.8594 1.7686 1.1897 1.4704 1.4111 1.4112 1.3387 1.393 1.5114 1.5146 1.1173 1.1002 1.1015 1.0985 1.1013 1.0997 1.0997 1.3925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 12 13 4 4 4 9 9 10 8 8 8 16 16 17 8 8 8 19 19 20 4 4 5 1 1 6 2 2 6 3 3 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 12 13 13 14 9 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 6 6 6 14 14 6 7 7 7 12 12 102.3672 126.5955 128.443 104.9497 105.482 109.0158 103.2745 108.0076 114.164 110.7249 111.2143 111.0599 112.0074 113.0324 106.4127 106.6035 107.338 110.4877 112.7977 113.0619 106.4416 106.1739 107.4449 127.727 109.8965 122.3765 117.6497 135.6808 106.6531 122.331 125.2296 112.3973 115.5074 133.9837 110.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 12 12 13 13 11 11 13 13 11 11 12 12 14 14 13 13 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 1 1 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 9 10 15 5 6 4 5 4 5 1 14 1 14 2 7 2 7 2 6 3 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 7 3 7 69.2595 -168.9934 -51.1128 0.0697 -179.9938 96.1593 -83.9002 -85.2835 94.657 1.0148 179.7726 -177.8157 0.9422 -1.9429 -179.6975 176.8583 -0.8964 -177.216 0.4613 -179.9788 0.1727 175.4034 -65.7669 55.6393 60.517 179.3467 -59.2471 -65.9107 52.919 174.3253 178.9713 59.9719 -62.195 -62.8142 178.1864 56.0195 63.3581 -55.6413 -177.8083 -2.1057 177.7043 179.4693 -0.7207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4950 NPrTT= 23489 LenC2= 4659 LenP2D= 15373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.83D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00425 0.00579 0.00606 0.00714 0.01462 0.01632 0.02006 0.02108 0.03140 0.03620 0.04106 0.04441 0.04881 0.05511 0.05627 0.05868 0.05878 0.07599 0.12448 0.12989 0.13888 0.15671 0.15903 0.16072 0.16120 0.16820 0.17992 0.18079 0.20005 0.21323 0.21831 0.22378 0.23034 0.24580 0.25143 0.25243 0.25685 0.27164 0.28447 0.29113 0.30163 0.31039 0.32153 0.33532 0.33595 0.33682 0.33708 0.33882 0.34097 0.34467 0.36540 0.41152 0.44745 0.45987 0.55463 1.00637 RFO step: Lambda=-1.55467631D-08. 1 2 0.00041522 0.00000007 0.00000011 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.60104 3.61954 3.61589 3.65742 3.42667 2.35332 2.76451 2.69030 2.66512 2.51887 2.63459 2.90207 2.90331 2.08634 2.09191 2.08373 2.08687 2.08972 2.08539 2.08814 2.63217 1.72498 2.18050 2.25862 1.84115 1.84774 1.91554 1.86508 1.80852 1.99213 1.92768 1.94459 1.90576 1.94329 1.94155 1.88218 1.88677 1.90249 1.90139 1.95257 1.94717 1.88728 1.87856 1.89450 2.20347 1.95497 2.12386 2.15338 2.28437 1.84402 2.15834 2.16565 1.95601 2.12784 2.21978 1.93555 1.38108 -2.73342 -0.67781 -0.07058 3.11585 2.08965 -1.00945 -1.14609 2.03799 -0.10885 3.08433 3.10819 0.01819 -0.00913 -3.06792 3.05240 -0.00640 -3.06660 -0.00821 -3.11515 0.02046 -3.11877 -1.04241 1.08345 1.07157 -3.13526 -1.00940 -1.13545 0.94091 3.06677 3.10815 1.02256 -1.10357 -1.05409 -3.13968 1.01738 1.14409 -0.94150 -3.06763 0.02636 -3.10887 3.11096 -0.02426 0.00000 0.00001 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00009 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00022 -0.00027 -0.00026 -0.00001 0.00003 -0.00023 -0.00020 -0.00056 -0.00053 -0.00025 -0.00018 0.00002 0.00008 0.00054 0.00014 0.00025 -0.00015 -0.00026 0.00014 -0.00017 -0.00009 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00002 0.00001 0.00004 0.00009 0.00009 0.00009 0.00005 0.00005 0.00004 0.00008 0.00007 0.00007 0.00015 0.00007 0.00008 0.00000 0.00002 0.00007 0.00011 0.00018 0.00004 0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00003 -0.00002 0.00000 0.00000 0.00006 0.00002 -0.00016 0.00003 0.00002 0.00001 -0.00009 -0.00003 0.00002 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00007 0.00004 0.00001 -0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00006 -0.00005 -0.00001 0.00009 0.00017 0.00012 -0.00026 -0.00006 -0.00029 -0.00010 -0.00005 0.00014 0.00030 0.00013 0.00011 -0.00006 -0.00011 -0.00017 0.00010 0.00004 -0.00005 0.00001 0.00012 -0.00005 0.00022 0.00021 0.00024 0.00014 0.00012 0.00016 0.00008 0.00007 0.00010 -0.00004 -0.00006 -0.00005 0.00007 0.00005 0.00006 0.00013 0.00011 0.00012 -0.00030 -0.00012 -0.00011 0.00007 0.00003 0.00009 0.00011 0.00020 0.00003 0.00007 -0.00003 -0.00007 -0.00011 0.00000 0.00002 0.00003 0.00006 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00004 0.00002 -0.00014 0.00000 0.00006 0.00001 -0.00013 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00005 0.00004 0.00002 0.00003 0.00003 -0.00008 0.00004 0.00003 -0.00005 0.00002 -0.00006 0.00007 0.00002 0.00007 -0.00004 -0.00004 -0.00014 -0.00010 -0.00015 -0.00027 -0.00003 -0.00052 -0.00030 -0.00062 -0.00039 0.00005 -0.00005 0.00013 0.00002 0.00043 -0.00003 0.00035 -0.00011 -0.00030 0.00015 -0.00005 -0.00014 0.00022 0.00019 0.00026 0.00017 0.00014 0.00021 0.00010 0.00008 0.00015 0.00006 0.00003 0.00004 0.00012 0.00009 0.00010 0.00021 0.00018 0.00019 -0.00015 -0.00005 -0.00003 0.00007 3.60107 3.61963 3.61600 3.65762 3.42670 2.35338 2.76448 2.69023 2.66501 2.51887 2.63461 2.90210 2.90337 2.08636 2.09189 2.08371 2.08685 2.08971 2.08537 2.08812 2.63215 1.72496 2.18053 2.25858 1.84116 1.84771 1.91558 1.86510 1.80838 1.99213 1.92774 1.94460 1.90563 1.94332 1.94159 1.88221 1.88679 1.90251 1.90138 1.95255 1.94712 1.88732 1.87858 1.89453 2.20350 1.95489 2.12391 2.15341 2.28433 1.84404 2.15827 2.16572 1.95603 2.12791 2.21974 1.93552 1.38094 -2.73351 -0.67796 -0.07084 3.11582 2.08913 -1.00975 -1.14671 2.03760 -0.10880 3.08428 3.10832 0.01821 -0.00870 -3.06796 3.05275 -0.00650 -3.06690 -0.00806 -3.11519 0.02033 -3.11855 -1.04222 1.08371 1.07173 -3.13512 -1.00919 -1.13535 0.94098 3.06692 3.10821 1.02259 -1.10353 -1.05397 -3.13959 1.01748 1.14430 -0.94132 -3.06744 0.02621 -3.10892 3.11094 -0.02419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001342 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.417824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 8 11 11 11 12 13 13 14 9 10 15 16 17 18 19 20 21 14 1.9056 1.9154 1.9134 1.9354 1.8133 1.2453 1.4629 1.4236 1.4103 1.3329 1.3942 1.5357 1.5364 1.104 1.107 1.1027 1.1043 1.1058 1.1035 1.105 1.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 11 12 13 4 4 4 9 9 10 8 8 8 16 16 17 8 8 8 19 19 20 4 4 5 1 1 6 2 2 6 3 3 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 12 13 13 14 9 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 6 6 6 14 14 6 7 7 7 12 12 98.834 124.9336 129.4092 105.4904 105.8675 109.7523 106.8615 103.6206 114.1407 110.4479 111.417 109.1919 111.3425 111.2427 107.841 108.1039 109.0048 108.9418 111.874 111.5646 108.1333 107.6337 108.5471 126.2496 112.0115 121.6884 123.3795 130.885 105.6544 123.6635 124.0825 112.071 121.9161 127.1838 110.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 12 12 13 13 11 11 13 13 11 11 12 12 14 14 13 13 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 1 1 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 9 10 15 5 6 4 5 4 5 1 14 1 14 2 7 2 7 2 6 3 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 7 3 79.1301 -156.6133 -38.8358 -4.0438 178.5249 119.7283 -57.8373 -65.6662 116.7682 -6.2366 176.7192 178.0861 1.042 -0.5231 -175.7791 174.8896 -0.3664 -175.703 -0.4704 -178.4848 1.1725 -178.6924 -59.7259 62.0773 61.3962 -179.6373 -57.8341 -65.0565 53.91 175.7131 178.0839 58.5883 -63.2299 -60.3947 -179.8903 58.2915 65.5515 -53.9441 -175.7622 1.5101 -178.1248 178.245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.8646999999999 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.591362 0.000000 3.967717 5.528887 0.000000 4.007163 3.952616 6.308706 0.000000 3.565945 3.871163 6.135323 2.668002 0.000000 2.776760 2.826331 4.063699 2.657123 2.334707 0.000000 4.099063 2.802209 2.733813 4.590541 4.461162 2.285462 0.000000 5.134555 5.200163 7.999491 1.859432 3.024268 4.165052 6.274158 0.000000 4.758862 6.242241 8.192308 2.751978 3.196005 4.618287 6.869678 1.511443 0.000000 6.268649 5.973896 8.928066 2.654200 4.483984 5.269694 7.178951 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0.06448 -0.03086 -0.03208 0.05328 -0.54163 -0.06572 -0.22274 0.17511 -0.42943 -0.00647 -0.00477 -0.04405 0.22381 0.53416 -1.34704 0.18604 0.27397 0.33903 0.44963 -0.21724 -0.07376 -0.15501 -1.83223 1.34866 0.26462 -0.03660 -1.22208 0.04003 -0.02152 0.01546 0.06124 -0.06750 0.00385 0.05518 -0.06457 -0.09033 -0.01735 -0.01717 -0.00754 -0.00694 -0.00875 -0.09764 -0.08756 -0.05073 0.07643 -0.00739 0.00075 0.00556 -0.00412 -0.00001 0.00000 -0.00004 -0.00001 -0.00007 -0.00005 -0.00003 -0.00002 -0.00026 -0.00035 -0.00018 -0.00016 -0.00029 0.00001 0.00010 0.00005 0.00048 -0.00116 0.00135 -0.01949 0.02655 -0.01041 -0.04578 -0.02358 -0.08727 0.02812 0.01379 -0.08680 -0.03533 -0.04391 -0.00912 -0.01049 -0.03864 -0.02644 0.01695 -0.06062 0.10156 0.02738 0.05087 -0.17296 -0.12638 0.01505 0.07310 0.06718 -0.04935 -0.01289 -0.00427 -0.00736 -0.01010 0.00431 -0.01058 0.00142 -0.00817 -0.00118 -0.00364 0.00879 -0.00055 -0.00126 0.00088 0.00754 0.00052 -0.04106 -0.01229 -0.01446 0.00095 0.00965 -0.00076 -0.00635 0.00734 0.00820 0.00624 -0.05764 -0.00475 0.05863 -0.05976 -0.02625 -0.02315 -0.07290 0.03989 0.01668 0.10012 -0.00314 0.04409 0.00309 0.04632 -0.03978 0.02156 0.07093 0.01662 0.03594 -0.00555 -0.00415 -0.04238 0.02173 -0.00208 0.02788 0.01153 0.00857 0.01317 -0.02357 0.00899 0.00317 -0.00948 -0.00270 0.01501 -0.01592 -0.01463 0.04506 0.03220 0.01400 -0.04239 0.00666 0.02343 -0.03035 -0.07556 -0.01715 -0.04612 0.06590 -0.06553 0.00065 -0.12836 -0.05522 -0.02910 -0.01375 0.00415 -0.01686 -0.04175 0.04345 0.14337 0.01000 0.26432 -0.01302 -0.13460 -0.28240 -0.15648 0.01957 -0.04486 0.83953 -0.52691 0.50590 -0.51534 -0.23283 0.39482 0.57013 0.06187 -0.00764 0.01512 -0.01412 -0.00089 0.03764 0.02071 0.01164 0.00562 0.00386 0.00479 0.00414 0.00024 0.02180 0.00659 0.00119 -0.00169 0.00236 0.00025 0.00006 0.00239 0.00000 0.00004 0.00014 0.00005 -0.00021 0.00010 0.00012 0.00005 0.00027 0.00382 0.00004 0.00011 -0.00010 -0.00024 -0.00063 -0.00042 -0.00091 0.00120 -0.00016 0.00070 -0.00020 -0.00035 -0.00403 -0.00154 -0.01054 0.00353 0.00351 -0.02909 -0.01462 -0.01884 -0.00629 -0.01135 -0.02561 -0.01525 0.00800 -0.04231 0.06529 0.01757 0.03113 -0.10561 -0.10824 0.00937 0.07910 0.06416 -0.03979 -0.01854 -0.00574 -0.00452 0.00737 0.00946 -0.03953 -0.01273 -0.01176 -0.00271 0.05425 0.00840 -0.00837 -0.00627 0.11356 0.03779 -0.01698 -0.05818 0.10989 -0.06383 0.12608 0.08696 0.00480 -0.07235 -0.04627 0.14132 0.01785 -0.67807 -0.60850 -0.01676 -0.79629 -0.16278 -0.35166 -0.65521 0.03508 0.19566 1.95257 -0.16631 0.64229 0.34604 0.29109 -0.30825 0.11771 0.29081 0.30908 0.27922 -0.09209 0.09409 0.46365 -0.02926 -0.02147 -0.28126 -0.22509 -0.12798 -0.10936 0.08376 -0.01422 -0.16360 -0.26085 -0.08906 0.30061 -0.18912 0.04106 0.41382 0.42546 0.09575 -0.35255 -0.07288 0.20927 -0.03363 -0.23288 -0.14437 -0.18474 -0.00243 0.04633 0.01510 -0.27940 -0.13434 -0.14278 0.07157 -0.21203 0.05700 -0.01997 0.08657 0.30424 0.61322 -1.20199 0.19891 0.55420 0.79834 0.53896 -0.06395 0.00893 -1.39413 1.25700 -0.55260 1.13491 0.24888 -0.13578 -0.33735 -0.14403 -0.00122 0.02592 0.06431 0.00152 0.01754 -0.02429 -0.04364 0.00775 -0.02812 -0.00725 -0.00418 -0.00947 -0.09105 -0.12535 -0.03308 0.04399 -0.00890 -0.00124 0.00032 -0.00092 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21304 0.81410 1.32624 1.21577 1.14430 0.45666 0.36926 0.32167 0.01964 0.01399 0.01317 1.21327 0.80050 1.34172 1.06061 1.29007 0.44793 0.23874 0.43290 0.02234 0.01493 0.01245 1.21260 0.81136 1.02302 1.28135 1.38078 0.22527 0.42419 0.51752 0.01059 0.01897 0.01583 0.74109 1.22728 0.97842 1.00707 1.09358 0.82603 1.79083 1.80428 1.80065 0.21160 0.20970 0.21004 0.60870 0.77726 0.73408 0.28722 0.74765 0.61961 1.13248 0.85914 0.98213 0.82786 1.30398 1.02615 1.07086 0.35905 0.27822 0.20813 1.15925 0.83092 0.83126 0.69723 0.98376 1.02906 1.06546 0.11103 0.17109 0.24438 1.15985 0.83019 0.89260 0.77361 1.01413 0.91442 0.97458 0.11903 0.03918 0.22575 1.17438 0.81411 0.72426 0.69205 0.78067 0.93972 0.88586 0.06110 0.22463 0.04012 1.17420 0.81434 0.72397 0.67309 0.93704 0.91453 0.87902 0.22752 0.18314 0.12481 1.17420 0.81434 0.72249 0.69495 0.89697 0.93247 0.90097 0.17413 0.20126 0.17167 1.17446 0.81407 0.78787 0.43862 0.85941 0.81010 0.86026 0.10757 0.17581 0.12136 1.17431 0.81419 0.74204 0.57847 0.86933 0.83375 0.88695 0.04435 0.06407 0.04542 1.17429 0.81435 0.76879 0.46804 0.86803 0.86264 0.85641 0.17737 0.00813 0.16715 1.17426 0.81423 0.74063 0.64122 0.86678 0.85957 0.88275 -0.05040 0.08499 0.18279 0.50447 0.20475 0.51002 0.26260 0.50891 0.22159 0.50967 0.25765 0.50930 0.25703 0.50991 0.24596 0.50936 0.25773 5.9684 -0.6856 0.5452 6.0323 -109.6067 -115.3695 -119.8825 1.5003 -3.8208 -3.9472 5.3462 -0.4166 -4.9296 1.5003 -3.8208 -3.9472 196.2211 64.0333 4.2025 38.7693 5.8607 14.9263 47.7973 12.5944 -3.9485 -6.9326 -4513.3669 -1345.2563 -1017.6888 -170.8736 -160.1782 -257.9136 276.4161 -144.2417 290.0379 -1015.3872 -992.3043 -375.9322 125.9236 -46.4583 -88.9404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.8646999999999 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.862481 0.000000 3.797737 5.774174 0.000000 4.577476 3.675946 6.596007 0.000000 3.428232 4.295214 6.020214 2.740337 0.000000 2.939928 2.941500 4.121402 2.723355 2.367471 0.000000 4.167324 2.882147 2.902695 4.603158 4.521260 2.275621 0.000000 5.553871 5.090008 8.197349 1.935425 2.989850 4.213354 6.308388 0.000000 5.253829 6.304605 8.418688 2.848376 3.320717 4.777798 6.998616 1.535709 0.000000 6.971122 5.625971 9.378625 2.798442 4.448515 5.389880 7.277299 1.536365 2.578510 0.000000 3.336279 3.432297 5.479250 1.813314 1.245322 1.462914 3.695045 2.848140 3.433886 4.157123 0.000000 1.905587 4.112889 2.970352 3.857802 3.125174 1.423644 2.295489 5.280076 5.515844 6.555044 2.559699 0.000000 4.100898 1.915377 4.014879 3.425295 3.524922 1.410323 1.332930 5.073463 5.900431 6.006418 2.597839 2.255714 0.000000 3.007665 4.040763 1.913449 4.793589 4.326203 2.244334 1.394164 6.404752 6.795004 7.557427 3.661129 1.392886 2.176367 0.000000 5.630327 4.885821 8.214307 2.443600 2.545586 4.154891 6.240589 1.104046 2.182197 2.195015 2.736205 5.276952 4.975611 6.386922 0.000000 6.138118 7.154993 9.422334 3.839293 4.027086 5.755895 7.998652 2.168302 1.106990 2.836495 4.354096 6.499782 6.869986 7.801256 2.544333 0.000000 4.354420 6.265191 7.728647 3.033212 2.695835 4.312491 6.573395 2.192451 1.102662 3.532880 3.031135 4.848387 5.579396 6.197404 2.503658 1.785844 0.000000 5.436193 6.710167 8.544715 3.054369 4.093423 5.135384 7.256171 2.192456 1.104324 2.839630 3.958062 5.771463 6.230682 7.008133 3.105270 1.790169 1.796796 0.000000 7.688567 6.555620 10.307954 3.799033 5.019888 6.285529 8.251095 2.164779 2.824394 1.105831 4.957929 7.421242 6.965703 8.488941 2.558029 2.632295 3.829862 3.182180 0.000000 7.396015 5.064053 9.429787 2.965944 4.712070 5.410773 7.080156 2.200353 3.537886 1.103543 4.311534 6.702780 5.780265 7.559169 2.528181 3.841387 4.375450 3.855525 1.788932 0.000000 7.157294 6.053258 9.519200 3.006926 5.080575 5.725963 7.531770 2.197588 2.848506 1.104995 4.619098 6.800562 6.332576 7.770805 3.117886 3.207164 3.858481 2.663740 1.784433 1.792921 0.000000 0.3421565 0.1784648 0.1227700 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4950 NPrTT= 23489 LenC2= 4644 LenP2D= 15200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.90D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -892.815752439473 -892.878515655343 -0.062763215870 -893.010609207775 -0.132093552432 -892.268839879780 0.741769327994 -893.060942765657 -0.792102885877 -893.126323752003 -0.065380986346 -893.130237165906 -0.003913413902 -893.130445430285 -0.000208264380 -893.130474617136 -0.000029186851 -893.130481774577 -0.000007157441 -893.130482516561 -0.000000741984 -893.130482579315 -0.000000062753 -893.130482585730 -0.000000006416 -893.130482586752 -0.000000001022 -893.130482586932 -0.000000000180 -893.130482586944 -0.000000000011 -893.130482587 16 8.641932410647e+02 -3.893806579379e+03 1.231698607196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172672. IVT= 102247 IEndB= 102247 NGot= 939524096 MDV= 845638490 LenX= 845638490 LenY= 845610824 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.34815335e+00 -2.69743296e-01 2.14490956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006259025 -0.031408422 0.029334085 0.017589043 0.040938725 -0.022865885 -0.030875576 -0.028100150 0.007704721 -0.010111246 -0.009401234 -0.022207534 0.016870603 0.047551990 0.072589316 -0.017867745 0.005257462 -0.013750274 0.012318256 0.007675487 0.000469963 0.004797759 0.011806037 0.003896532 0.002648762 -0.004150515 0.018043181 0.017108990 0.000663254 -0.008355192 -0.022766495 -0.035153959 -0.057386902 -0.006544390 0.015021334 -0.016434503 -0.010226617 -0.031471210 0.017940118 0.022311841 0.019006797 -0.004519466 -0.001771514 -0.007777858 -0.001977280 0.004661708 0.002481540 0.000067464 -0.001389746 0.001311876 -0.000028987 -0.000488856 -0.003785289 -0.004160648 0.002281458 0.001333720 0.002881248 -0.002136314 0.002260298 -0.002229604 -0.002668948 -0.004059883 0.000989646 0.072589316 0.019680152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.154422102955 -893.154461410765 -0.000039307810 -893.154461403849 0.000000006915 -893.154461708285 -0.000000304436 -893.154461855438 -0.000000147153 -893.154461860728 -0.000000005290 -893.154461861821 -0.000000001093 -893.154461861907 -0.000000000085 -893.154461861922 -0.000000000015 -893.154461861929 -0.000000000007 -893.154461862 10 8.633687452870e+02 -3.857567991166e+03 1.214150977773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172672. IVT= 102247 IEndB= 102247 NGot= 939524096 MDV= 845638490 LenX= 845638490 LenY= 845610824 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= 13695 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.132729 -18.811140 -14.112531 -14.036327 -10.074236 -10.036186 -10.015736 -9.999340 -9.969149 -9.916965 -9.910491 -7.734116 -5.756697 -5.751322 -5.745222 -1.024205 -0.983791 -0.865447 -0.810390 -0.783315 -0.777335 -0.766237 -0.712974 -0.679577 -0.647020 -0.630151 -0.574266 -0.546827 -0.526741 -0.479217 -0.454293 -0.439564 -0.432052 -0.422311 -0.417166 -0.403660 -0.396971 -0.389186 -0.380116 -0.366222 -0.335566 -0.331909 -0.328049 -0.313795 -0.310590 -0.295123 -0.287176 -0.285677 -0.270692 -0.266653 -0.262256 -0.258465 -0.250766 -0.217292 -0.113691 -0.087857 -0.064240 -0.052112 -0.045594 -0.042047 -0.017118 -0.002828 0.029323 0.038033 0.043039 0.045976 0.048907 0.055898 0.064232 0.069814 0.079012 0.093916 0.098115 0.106683 0.124421 0.130832 0.136751 0.139260 0.157233 0.159622 0.164069 0.176368 0.195523 0.214949 0.232413 0.239130 0.249109 0.253266 0.269776 0.272184 0.289531 0.302492 0.305683 0.315591 0.326748 0.334652 0.338649 0.346099 0.349803 0.364516 0.369099 0.379757 0.397018 0.412747 0.419700 0.424421 0.427880 0.440677 0.445540 0.451582 0.461138 0.471046 0.475740 0.481287 0.502509 0.510012 0.532388 0.565828 0.587227 0.599465 0.621405 0.640076 0.655876 0.684323 0.711287 0.730899 0.746064 0.770294 0.810826 0.854110 0.880382 0.914680 0.921164 0.937148 0.958912 0.974464 0.992673 1.030094 1.061795 1.087714 1.105364 1.126287 1.210092 1.229798 1.334723 1.390659 1.618029 5.096800 5.127007 5.215866 7.093848 7.411790 8.393594 9.060001 22.314165 22.355652 22.409758 22.463309 22.601867 22.606974 22.610821 31.427228 31.506025 41.481503 191.622067 121.095893 29.116427 22.044703 22.045923 15.957794 15.958211 15.957924 15.956919 15.959517 15.956737 15.956735 18.392098 17.452646 17.461377 17.470283 2.446762 1.989543 2.091473 0.896751 0.678827 1.599457 0.767168 1.799755 1.637105 1.366212 1.877234 1.590565 1.488117 1.534193 1.492187 1.539088 1.250524 1.726336 1.166557 1.295122 1.314288 1.198963 1.650444 1.437228 1.024020 1.222867 1.225956 0.873026 1.380350 1.442541 1.088737 0.875669 0.895825 1.882693 0.920295 1.219233 1.917528 1.911653 1.186892 2.145558 1.607871 1.757746 1.713138 1.687223 1.931680 1.851865 2.668040 0.422518 0.249099 0.326954 0.466739 0.315738 0.263412 0.400852 0.243561 0.404199 1.089714 0.994871 1.013961 1.609968 2.103524 1.886805 1.221412 1.607476 1.021843 1.125071 1.123993 1.287932 1.506762 1.074438 1.396388 1.361988 1.447103 1.483821 1.411744 1.804975 1.510039 1.480663 1.202052 1.355864 1.352238 1.662034 1.657770 1.576455 1.638127 1.727731 2.135458 2.218319 1.918035 2.256586 1.374280 2.062035 1.529490 1.900352 1.700450 1.429591 1.760028 2.460401 2.360147 1.950630 2.102221 2.446952 2.195035 2.305941 2.197083 2.150809 2.210100 1.976386 2.239546 2.427614 2.620806 2.551885 2.493323 2.616077 2.603177 3.130384 2.750163 2.797776 2.913691 3.057323 2.714774 2.804403 2.694061 2.680547 2.757672 2.614655 2.648604 2.581819 2.715737 4.017839 4.148149 5.138598 13.838394 13.854558 13.860923 6.313010 26.716010 3.561102 3.738099 57.379081 57.399435 57.389213 57.413874 57.385958 57.385607 57.380507 80.070499 80.063324 105.845000 495.212461 8.633687452870D+02 PT5021.400S Sat Oct 7 04:34:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br S O N N C C C C C C C H H H H H H H 0.092165 0.124536 0.078534 0.324912 -0.047993 -0.123447 0.056660 -0.336912 -0.651663 -0.683438 -0.149525 -0.052873 -0.165187 -0.196818 0.290783 0.227373 0.269502 0.232679 0.233665 0.244136 0.232911 0.00000 -10.03619 -10.01574 -9.99934 -9.96915 -9.91697 -9.91049 -7.73412 -5.75670 -5.75132 -5.74522 -1.02420 -0.98379 -0.86545 -0.81039 -0.78331 -0.77734 -0.76624 -0.71297 -0.67958 -0.64702 -0.63015 -0.57427 -0.54683 -0.52674 -0.47922 -0.45429 -0.43956 -0.43205 -0.42231 -0.41717 -0.40366 -0.39697 -0.38919 -0.38012 -0.36622 -0.33557 -0.33191 -0.32805 -0.31380 -0.31059 -0.29512 -0.28718 -0.28568 -0.27069 -0.26665 -0.26226 -0.25847 -0.25077 -0.21729 -0.11369 -0.08786 -0.06424 -0.05211 -0.04559 -0.04205 -0.01712 -0.00283 0.02932 0.03803 0.04304 0.04598 0.04891 0.05590 0.06423 0.06981 0.07901 0.09392 0.09812 0.10668 0.12442 0.13083 0.13675 0.13926 0.15723 0.15962 0.16407 0.17637 0.19552 0.21495 0.23241 0.23913 0.24911 0.25327 0.26978 0.27218 0.28953 0.30249 0.30568 0.31559 0.32675 0.33465 0.33865 0.34610 0.34980 0.36452 0.36910 0.37976 0.39702 0.41275 0.41970 0.42442 0.42788 0.44068 0.44554 0.45158 0.46114 0.47105 0.47574 0.48129 0.50251 0.51001 0.53239 0.56583 0.58723 0.59947 0.62141 0.64008 0.65588 0.68432 0.71129 0.73090 0.74606 0.77029 0.81083 0.85411 0.88038 0.91468 0.92116 0.93715 0.95891 0.97446 0.99267 1.03009 1.06180 1.08771 1.10536 1.12629 1.21009 1.22980 1.33472 1.39066 1.61803 5.09680 5.12701 5.21587 7.09385 7.41179 8.39359 9.06000 22.31417 22.35565 22.40976 22.46331 22.60187 22.60697 22.61082 31.42723 31.50602 41.48150 191.62207 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 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21651 0.80358 1.37544 1.22599 1.05344 0.49949 0.40731 0.27119 0.01835 0.01377 0.01060 1.21734 0.78784 1.30551 1.16189 1.18840 0.43977 0.36189 0.37524 0.02286 0.01301 0.01261 1.21545 0.80057 0.98944 1.29761 1.37269 0.22001 0.47008 0.51668 0.00938 0.01723 0.01756 0.74111 1.22725 0.97893 1.00693 1.09356 0.85183 1.79033 1.80457 1.79915 0.21191 0.21003 0.21050 0.59825 0.77539 0.71134 0.33167 0.78645 0.60680 1.13258 0.85907 0.98376 0.86162 1.29657 1.00876 1.05237 0.38593 0.32340 0.21207 1.15927 0.83094 0.83235 0.70804 0.97711 1.07659 1.01691 0.10566 0.27662 0.15025 1.15981 0.83026 0.88906 0.77737 1.00123 0.91359 0.99554 0.05149 0.14744 0.17420 1.17448 0.81410 0.72554 0.70845 0.76859 0.92873 0.85948 0.07196 0.19536 0.06759 1.17424 0.81435 0.72564 0.67789 0.93118 0.89222 0.88755 0.22003 0.15672 0.14883 1.17423 0.81435 0.72309 0.69946 0.87989 0.93396 0.89960 0.14764 0.21151 0.17482 1.17458 0.81415 0.78849 0.43920 0.84045 0.77681 0.85596 0.10662 0.18410 0.09803 1.17441 0.81420 0.74250 0.57649 0.83758 0.86067 0.84254 0.04727 0.13029 0.00692 1.17436 0.81441 0.76072 0.50972 0.85991 0.85934 0.81780 0.14241 0.11182 0.10330 1.17434 0.81426 0.73914 0.65218 0.83744 0.86643 0.85984 -0.03430 0.15696 0.13130 0.50923 0.19772 0.50711 0.27138 0.50835 0.22802 0.50776 0.26746 0.50697 0.26496 0.50839 0.25055 0.50794 0.26549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br S O N N C C C C C C C H H H H H H H 0.104325 0.113652 0.073289 0.263988 -0.116128 -0.133739 0.060020 -0.314282 -0.628656 -0.658537 -0.078376 -0.032867 -0.153778 -0.197578 0.293045 0.221502 0.263629 0.224781 0.228073 0.241064 0.226576 0.00000 2.25611958e+00 -2.83897328e-01 1.95554570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7345 -0.7216 0.4971 5.8010 -108.9691 -115.8158 -120.1282 2.2839 -4.7896 -4.3424 6.0019 -0.8448 -5.1572 2.2839 -4.7896 -4.3424 218.0755 59.0801 0.8338 47.1261 6.7206 20.3301 54.8543 12.2253 -2.4213 -4.1164 -4898.6534 -987.4083 -1380.4990 -172.4356 -7.3153 -256.7869 368.9034 10.7210 342.9715 -1024.8935 -1135.5439 -361.5799 138.6096 -4.2770 -74.6084 0 -893.1544619 5.044E-9 1.475E-5 4.4622996,-0.6280642,-3.8342354,1.6980055,-3.5609194,-3.2285011 C01 [X(C7H7Br3N2O1S1)] 2.2561196 -0.2838973 0.1955546 @ -0.000006628 -0.000002290 0.000001707 0.000007866 0.000006542 -0.000005457 -0.000015474 -0.000005403 0.000004374 -0.000020360 -0.000010976 -0.000020438 0.000012260 0.000007406 0.000043192 -0.000003399 -0.000000071 -0.000011913 0.000011421 0.000003762 -0.000011878 0.000025800 -0.000001212 0.000025403 -0.000002399 -0.000019765 0.000007282 0.000018514 0.000004337 -0.000018807 -0.000037405 0.000004227 -0.000038745 0.000017269 0.000015331 -0.000028607 -0.000000252 -0.000001599 0.000042377 0.000008659 -0.000004671 0.000024199 -0.000007795 0.000007011 -0.000004372 -0.000006316 0.000001630 -0.000011439 0.000006085 -0.000004426 -0.000006519 0.000000484 0.000004274 0.000002982 -0.000002733 -0.000004489 -0.000001868 -0.000001572 -0.000002681 0.000006070 -0.000004026 0.000003063 0.000002457 399.8646999999999 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000179823 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7Br3N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.8646999999999 0 1 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23201.inp" -scrdir="/scratch/" chk=000179823-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 000179823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000165 0.000041 0.043047 0.015603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.411925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.8937932492 165 361 165 54 54 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 21 21 21 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 0 399.8646999999999 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.862481 0.000000 3.797738 5.774174 0.000000 4.577475 3.675946 6.596008 0.000000 3.428231 4.295215 6.020215 2.740337 0.000000 2.939928 2.941500 4.121403 2.723354 2.367471 0.000000 4.167325 2.882147 2.902696 4.603158 4.521261 2.275622 0.000000 5.553871 5.090008 8.197350 1.935425 2.989850 4.213353 6.308388 0.000000 5.253829 6.304606 8.418689 2.848377 3.320718 4.777799 6.998617 1.535710 0.000000 6.971121 5.625971 9.378625 2.798442 4.448515 5.389879 7.277299 1.536364 2.578510 0.000000 3.336279 3.432297 5.479251 1.813313 1.245322 1.462913 3.695044 2.848140 3.433886 4.157122 0.000000 1.905587 4.112889 2.970352 3.857802 3.125175 1.423644 2.295489 5.280076 5.515846 6.555044 2.559699 0.000000 4.100898 1.915377 4.014879 3.425294 3.524922 1.410323 1.332930 5.073462 5.900432 6.006417 2.597838 2.255713 0.000000 3.007666 4.040762 1.913449 4.793589 4.326203 2.244335 1.394164 6.404752 6.795005 7.557427 3.661129 1.392885 2.176367 0.000000 5.630327 4.885821 8.214307 2.443600 2.545586 4.154890 6.240588 1.104046 2.182197 2.195015 2.736205 5.276952 4.975610 6.386922 0.000000 6.138117 7.154993 9.422334 3.839294 4.027085 5.755894 7.998652 2.168302 1.106990 2.836495 4.354096 6.499782 6.869986 7.801256 2.544333 0.000000 4.354420 6.265191 7.728648 3.033212 2.695835 4.312491 6.573396 2.192451 1.102662 3.532879 3.031135 4.848388 5.579396 6.197405 2.503657 1.785844 0.000000 5.436193 6.710167 8.544715 3.054369 4.093423 5.135384 7.256171 2.192456 1.104325 2.839630 3.958062 5.771463 6.230681 7.008133 3.105270 1.790170 1.796796 0.000000 7.688567 6.555620 10.307955 3.799033 5.019888 6.285529 8.251095 2.164780 2.824395 1.105831 4.957929 7.421242 6.965702 8.488941 2.558029 2.632296 3.829862 3.182181 0.000000 7.396014 5.064053 9.429787 2.965944 4.712069 5.410772 7.080155 2.200353 3.537886 1.103542 4.311533 6.702780 5.780264 7.559169 2.528180 3.841387 4.375449 3.855525 1.788931 0.000000 7.157294 6.053258 9.519201 3.006926 5.080575 5.725963 7.531769 2.197588 2.848506 1.104995 4.619097 6.800562 6.332576 7.770805 3.117886 3.207165 3.858481 2.663740 1.784432 1.792921 0.000000 C7H7Br3N2OS 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 0 399.8646999999999 AuxInfo=1/0/N:9,10,8,14,12,13,11,3,1,2,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.2,13.1/rA:21BrBrBrSO1NN2CCCC3C3C3C3HHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s6;s2s6s7;s3s7s12;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3421565 0.1784648 0.1227700 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= 4950 NPrTT= 23489 LenC2= 4644 LenP2D= 15200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.90D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -892.833509653767 -892.856083047467 -0.022573393700 -893.007298950153 -0.151215902686 -892.181877630345 0.825421319808 -893.084360580122 -0.902482949777 -893.140166104507 -0.055805524385 -893.153793741744 -0.013627637237 -893.154274443064 -0.000480701320 -893.154406798465 -0.000132355402 -893.154420327687 -0.000013529221 -893.154420725882 -0.000000398195 -893.154420871870 -0.000000145988 -893.154420883055 -0.000000011185 -893.154420885317 -0.000000002262 -893.154420885739 -0.000000000422 -893.154420885797 -0.000000000058 -893.154420885808 -0.000000000012 -893.154420886 17 8.633690456589e+02 -3.857568850928e+03 1.214151591134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172936. IVT= 102511 IEndB= 102511 NGot= 939524096 MDV= 845638226 LenX= 845638226 LenY= 845610560 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523717 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077000. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.08D-15 1.52D-09 XBig12= 3.31D+02 6.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.08D-15 1.52D-09 XBig12= 1.09D+02 2.15D+00. 63 vectors produced by pass 2 Test12= 9.08D-15 1.52D-09 XBig12= 1.43D+00 3.16D-01. 63 vectors produced by pass 3 Test12= 9.08D-15 1.52D-09 XBig12= 3.76D-03 7.59D-03. 52 vectors produced by pass 4 Test12= 9.08D-15 1.52D-09 XBig12= 8.10D-07 1.10D-04. 14 vectors produced by pass 5 Test12= 9.08D-15 1.52D-09 XBig12= 1.24D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 9.08D-15 1.52D-09 XBig12= 2.69D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.523 4.639 171.137 1.845 -6.019 86.792 349.637 13.653 312.339 0.358 -37.980 185.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.900S Sat Oct 7 04:38:39 2017 -88.13269 -18.81113 -14.11253 -14.03633 -10.07422 -10.03619 -10.01574 -9.99934 -9.96914 -9.91695 -9.91049 -7.73408 -5.75666 -5.75129 -5.74519 -1.02420 -0.98379 -0.86545 -0.81039 -0.78332 -0.77732 -0.76624 -0.71297 -0.67958 -0.64702 -0.63015 -0.57427 -0.54682 -0.52674 -0.47921 -0.45429 -0.43956 -0.43205 -0.42231 -0.41716 -0.40365 -0.39697 -0.38918 -0.38011 -0.36622 -0.33556 -0.33190 -0.32805 -0.31379 -0.31058 -0.29512 -0.28717 -0.28568 -0.27069 -0.26666 -0.26226 -0.25846 -0.25075 -0.21730 -0.11369 -0.08786 -0.06424 -0.05211 -0.04560 -0.04202 -0.01712 -0.00282 0.02932 0.03801 0.04306 0.04600 0.04892 0.05586 0.06422 0.06979 0.07901 0.09392 0.09813 0.10669 0.12443 0.13082 0.13675 0.13926 0.15723 0.15963 0.16408 0.17638 0.19554 0.21497 0.23240 0.23913 0.24911 0.25328 0.26978 0.27221 0.28953 0.30250 0.30568 0.31559 0.32675 0.33467 0.33866 0.34610 0.34981 0.36452 0.36911 0.37975 0.39702 0.41273 0.41970 0.42443 0.42791 0.44061 0.44554 0.45161 0.46113 0.47104 0.47575 0.48128 0.50249 0.51000 0.53240 0.56584 0.58723 0.59949 0.62141 0.64006 0.65588 0.68430 0.71131 0.73092 0.74604 0.77027 0.81083 0.85412 0.88041 0.91466 0.92113 0.93714 0.95891 0.97444 0.99265 1.03010 1.06181 1.08773 1.10537 1.12628 1.21009 1.22980 1.33474 1.39068 1.61806 5.09682 5.12706 5.21589 7.09388 7.41183 8.39360 9.05998 22.31417 22.35566 22.40976 22.46332 22.60187 22.60698 22.61082 31.42723 31.50602 41.48151 191.62211 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 Br Br Br S O N N C C C C C C C H H H H H H H 0.104332 0.113720 0.073311 0.263950 -0.116148 -0.133792 0.060031 -0.314402 -0.628759 -0.658455 -0.078110 -0.032869 -0.153860 -0.197611 0.293039 0.221522 0.263653 0.224804 0.228046 0.241042 0.226554 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 Br Br S O N N C C C C C C C 0.104332 0.113720 0.073311 0.263950 -0.116148 -0.133792 0.060031 -0.021363 0.081221 0.037188 -0.078110 -0.032869 -0.153860 -0.197611 0.00000 2.09362422e+00 -8.51983211e-01 -3.13480258e-01 2.23522535e+02 4.63911616e+00 1.71136800e+02 1.84485227e+00 -6.01872284e+00 8.67916775e+01 -5.0118 -2.6548 -0.0009 -0.0003 0.0011 3.8155 22.3046 29.5664 36.3833 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 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