Gaussian 09 GINC-KIMIK2067 CBGUSER 000275847 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.3560999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000275847.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 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 9 9 10 10 11 11 12 12 6 8 14 13 21 13 7 8 15 9 10 13 16 11 17 12 18 14 19 14 20 1.9874 1.9629 1.7239 1.3702 0.9989 1.2032 1.4987 1.5251 1.1229 1.4043 1.4052 1.5162 1.1229 1.3971 1.0911 1.3955 1.0914 1.3964 1.0905 1.398 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 1 1 7 7 8 6 6 9 2 2 2 6 6 13 7 7 11 7 7 12 9 9 14 10 10 14 4 4 5 3 3 11 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 15 8 15 15 9 10 10 6 13 16 13 16 16 11 17 17 12 18 18 14 19 19 14 20 20 5 8 8 11 12 12 112.7553 109.68 107.2972 104.4495 113.0666 111.6624 110.2362 119.053 121.0031 119.9439 109.8578 106.8637 106.1822 111.1832 112.0466 110.4543 120.2569 120.3419 119.4003 120.2638 120.2532 119.4794 118.7661 120.5876 120.6463 118.7818 120.6583 120.5596 121.7165 108.5457 129.7368 119.0342 118.9801 121.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 10 10 6 6 9 9 2 2 6 6 16 16 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 5 8 9 10 9 10 9 10 2 13 16 2 13 16 2 13 16 11 17 11 17 12 18 12 18 4 5 4 5 4 5 14 19 14 19 14 20 14 20 3 12 3 12 3 11 3 11 0.2377 -179.4348 -122.6187 57.4583 117.6772 -62.2457 -7.3286 172.7484 179.6049 61.5218 -62.6235 -59.332 -177.4151 58.4396 66.4424 -51.6407 -175.786 -179.4575 0.2085 0.4663 -179.8678 179.4088 -1.2875 -0.5134 178.7903 101.7691 -77.8686 -138.3533 42.009 -13.3102 167.0521 -0.1316 179.8707 -179.8007 0.2016 0.2239 -179.9694 -179.0851 0.7216 179.9356 -0.1621 -0.0666 179.8357 -179.9817 0.1159 0.2114 -179.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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= 5050 NPrTT= 24594 LenC2= 4607 LenP2D= 15635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 7.20D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00513 0.00860 0.01560 0.01996 0.02063 0.02073 0.02086 0.02116 0.02129 0.02132 0.02132 0.02137 0.03570 0.04298 0.04555 0.06114 0.06228 0.10970 0.11857 0.12716 0.14397 0.15687 0.15941 0.16000 0.16001 0.16046 0.17418 0.18824 0.21701 0.21979 0.22292 0.23393 0.24504 0.24858 0.24995 0.25304 0.25715 0.28682 0.31122 0.31297 0.31799 0.31898 0.34536 0.34659 0.34709 0.34755 0.34939 0.41609 0.41768 0.45025 0.45985 0.46152 0.47384 0.47908 0.50512 1.00032 RFO step: Lambda=-3.35211260D-08. 1 2 0.00060250 0.00000017 0.00000020 0.00000017 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 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 3.97083 3.88691 3.43783 2.63061 1.88167 2.35662 2.83457 2.88314 2.08013 2.68015 2.68304 2.88443 2.07478 2.66626 2.07115 2.66166 2.07001 2.66063 2.06621 2.66520 2.06636 1.91726 1.90164 1.80064 1.77441 2.06486 1.97049 1.92053 2.07276 2.13469 2.07568 1.90374 1.82686 1.81860 1.96595 1.99630 1.93799 2.11234 2.09021 2.08063 2.10829 2.10266 2.07221 2.06955 2.10934 2.10430 2.07397 2.10892 2.10030 2.16388 1.92369 2.19554 2.07966 2.07702 2.12650 0.01755 -3.11102 -1.76740 1.36349 2.46856 -0.68373 0.19016 -2.96213 -3.10005 1.16274 -1.07181 -0.99992 -3.02032 1.02832 1.30094 -0.71946 -2.95401 3.14144 -0.00508 0.01018 -3.13634 -3.14075 -0.00791 -0.00988 3.12296 1.65223 -1.47604 -2.56491 0.59000 -0.30011 2.85480 -0.00461 3.13595 -3.14131 -0.00074 0.00406 -3.13944 -3.12894 0.01076 3.14135 -0.00143 0.00078 3.14119 -3.14108 0.00170 0.00240 -3.13800 -0.00001 -0.00003 0.00005 0.00005 0.00002 0.00008 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00010 0.00002 0.00006 0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00009 0.00006 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00015 0.00004 0.00023 0.00030 0.00020 0.00027 0.00027 0.00034 0.00021 0.00018 0.00025 0.00022 0.00020 0.00026 0.00017 0.00014 0.00021 0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00010 0.00002 -0.00003 -0.00002 0.00017 -0.00009 0.00010 -0.00013 0.00005 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00004 -0.00006 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 -0.00004 -0.00013 0.00013 0.00007 0.00003 0.00006 0.00000 0.00011 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00007 -0.00009 -0.00001 -0.00007 0.00013 0.00007 -0.00006 -0.00002 0.00005 -0.00003 0.00004 0.00010 0.00009 -0.00007 -0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00014 0.00009 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00009 0.00066 0.00047 0.00066 0.00047 0.00056 0.00037 -0.00007 -0.00017 0.00004 -0.00012 -0.00022 -0.00002 0.00003 -0.00006 0.00014 -0.00005 -0.00006 0.00014 0.00012 0.00006 0.00016 -0.00013 -0.00003 0.00020 0.00014 0.00027 0.00020 0.00007 0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00005 0.00006 -0.00005 -0.00004 0.00003 -0.00003 -0.00004 -0.00010 -0.00003 0.00003 -0.00004 0.00002 -0.00004 -0.00023 0.00015 0.00013 0.00005 0.00010 -0.00003 0.00010 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00016 -0.00008 0.00002 -0.00004 0.00008 0.00007 -0.00008 -0.00002 0.00007 -0.00004 -0.00004 0.00019 0.00016 -0.00014 -0.00004 -0.00008 0.00003 -0.00002 -0.00002 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00016 0.00011 0.00004 -0.00002 0.00001 0.00002 -0.00017 -0.00005 0.00089 0.00076 0.00086 0.00074 0.00083 0.00071 0.00013 0.00001 0.00028 0.00010 -0.00003 0.00025 0.00020 0.00008 0.00035 -0.00002 -0.00001 0.00010 0.00011 0.00001 0.00006 -0.00011 -0.00006 0.00018 0.00031 0.00018 0.00030 -0.00006 0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00006 -0.00005 -0.00008 0.00001 0.00004 0.00000 0.00004 3.97079 3.88668 3.43797 2.63074 1.88172 2.35671 2.83454 2.88324 2.08012 2.68018 2.68303 2.88439 2.07479 2.66623 2.07116 2.66167 2.07002 2.66064 2.06621 2.66517 2.06636 1.91709 1.90157 1.80066 1.77437 2.06494 1.97056 1.92044 2.07274 2.13476 2.07563 1.90370 1.82705 1.81876 1.96581 1.99626 1.93791 2.11238 2.09019 2.08061 2.10832 2.10272 2.07212 2.06953 2.10935 2.10431 2.07395 2.10889 2.10034 2.16372 1.92380 2.19558 2.07964 2.07703 2.12651 0.01738 -3.11107 -1.76651 1.36426 2.46943 -0.68299 0.19099 -2.96143 -3.09992 1.16275 -1.07153 -0.99983 -3.02035 1.02856 1.30114 -0.71938 -2.95366 3.14141 -0.00509 0.01027 -3.13623 -3.14074 -0.00784 -0.00999 3.12291 1.65241 -1.47574 -2.56473 0.59030 -0.30017 2.85486 -0.00463 3.13597 -3.14134 -0.00074 0.00410 -3.13939 -3.12895 0.01075 3.14133 -0.00149 0.00073 3.14110 -3.14107 0.00174 0.00241 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.002092 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.005894e-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 9 9 10 10 11 11 12 12 6 8 14 13 21 13 7 8 15 9 10 13 16 11 17 12 18 14 19 14 20 2.1013 2.0569 1.8192 1.3921 0.9957 1.2471 1.5 1.5257 1.1008 1.4183 1.4198 1.5264 1.0979 1.4109 1.096 1.4085 1.0954 1.4079 1.0934 1.4104 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 1 1 1 7 7 8 6 6 9 2 2 2 6 6 13 7 7 11 7 7 12 9 9 14 10 10 14 4 4 5 3 3 11 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 15 8 15 15 9 10 10 6 13 16 13 16 16 11 17 17 12 18 18 14 19 19 14 20 20 5 8 8 11 12 12 109.8506 108.9561 103.169 101.6663 118.3076 112.9007 110.0382 118.7607 122.3089 118.9276 109.0762 104.6712 104.1982 112.6408 114.3796 111.0387 121.0283 119.76 119.2111 120.796 120.4734 118.7287 118.5765 120.856 120.5675 118.8297 120.832 120.3383 123.9811 110.2192 125.7951 119.156 119.0047 121.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 21 21 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 10 10 6 6 9 9 2 2 6 6 16 16 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 5 8 9 10 9 10 9 10 2 13 16 2 13 16 2 13 16 11 17 11 17 12 18 12 18 4 5 4 5 4 5 14 19 14 19 14 20 14 20 3 12 3 12 3 11 3 1.0055 -178.2483 -101.2644 78.1224 141.4383 -39.1749 10.8955 -169.7177 -177.62 66.62 -61.4103 -57.2915 -173.0515 58.9182 74.5381 -41.2219 -169.2522 179.991 -0.2912 0.5832 -179.699 -179.9518 -0.4531 -0.566 178.9327 94.666 -84.5711 -146.9584 33.8044 -17.1949 163.568 -0.2644 179.6768 -179.9837 -0.0425 0.2324 -179.8765 -179.2749 0.6162 179.9862 -0.0818 0.0448 179.9768 -179.9706 0.0974 0.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.3560999999999 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664597 0.000000 6.945122 6.622881 0.000000 3.853930 3.545337 8.958010 0.000000 3.563559 3.435739 8.877411 2.249172 0.000000 1.987378 2.865736 5.999198 3.568758 2.994761 0.000000 2.863906 3.230446 4.500673 4.777031 4.438583 1.498719 0.000000 2.842149 1.962882 6.744952 2.344776 2.465606 1.525062 2.522499 0.000000 3.950675 3.702644 3.988126 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0.01297 0.00033 0.00000 0.00036 -0.00012 -0.00086 0.00141 0.00007 0.00015 0.00039 0.00031 0.00024 0.00004 0.00007 0.00014 0.00001 -0.00003 -0.00003 0.01018 -0.00696 -0.00552 0.01265 -0.01074 0.00636 -0.00042 0.00369 0.03100 0.04925 0.02372 0.06526 -0.04835 -0.02229 -0.03370 -0.02223 -0.00571 -0.00023 -0.02353 -0.04655 0.01637 -0.01200 -0.01471 -0.00474 0.07374 0.03626 -0.04696 -0.04720 0.01481 0.00554 0.00001 -0.02429 0.00521 0.00163 -0.01047 0.02517 -0.02271 -0.01572 0.01644 -0.05255 0.01578 0.07824 -0.27186 0.46935 -0.57027 0.72885 0.00642 0.38077 -0.27832 0.77445 -0.10103 0.34500 0.00656 0.22593 -0.01819 -0.23168 -0.11689 -0.13420 -0.44930 0.16114 0.12175 -0.23422 -0.42949 0.58182 -0.00584 -0.09744 0.03808 0.02750 0.13330 -0.17268 -0.07155 -0.10616 0.10626 0.33236 -0.04203 0.32412 0.08208 0.27475 -0.06409 -0.09446 0.36245 -0.18763 -0.14976 -0.01263 -0.16990 0.02768 -0.12283 0.24111 0.11385 -0.05581 -0.04917 0.31543 0.22653 -0.01247 0.09567 -0.09547 0.02599 -0.11723 0.06795 0.02003 0.04387 -0.08925 -0.04553 -0.01135 -0.06912 -0.17893 0.18970 -1.14553 -0.22152 0.59261 -0.98942 1.25312 -0.13931 -0.08533 0.01502 -0.69671 -0.60258 0.06293 -0.08916 0.07211 0.15864 0.14013 0.42353 0.21001 -0.33201 0.36767 0.02282 0.02791 0.36893 -0.26895 0.00363 -0.00298 0.00039 -0.01661 0.16152 -0.01662 -0.01902 0.02076 0.03517 0.03738 0.03945 -0.04285 -0.02400 0.00544 -0.00229 -0.00164 0.00459 -0.00205 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.21531 0.76806 1.34705 1.19903 1.10928 0.51148 0.39751 0.31552 0.02588 0.02717 0.02360 1.21571 0.77181 1.35494 1.18578 1.11120 0.51104 0.37748 0.30097 0.02357 0.02703 0.02221 0.74381 1.22405 0.97434 1.00999 1.08774 0.92497 1.78419 1.80131 1.80347 0.22820 0.22752 0.22694 0.69439 0.90431 0.93638 0.54227 0.93371 0.95131 1.13232 0.85942 0.95276 0.87737 1.03478 1.22847 1.19990 0.23998 0.45079 0.42101 1.13247 0.85919 0.97730 0.82929 1.25280 1.06075 1.09439 0.37307 0.28112 0.30528 1.17447 0.81389 0.71489 0.86619 0.90067 0.83070 0.83472 0.13855 0.13313 0.33585 1.17433 0.81398 0.75445 0.34323 0.88248 0.81927 0.90956 -0.19564 0.05581 -0.18792 1.17446 0.81393 0.72358 0.78299 0.87352 0.84537 0.85638 0.12410 0.11066 0.25360 1.17438 0.81400 0.75590 0.54887 0.91615 0.79550 0.91093 0.08950 0.22687 0.17655 1.17435 0.81399 0.75429 0.53052 0.92424 0.78975 0.91445 0.08343 0.17534 0.14686 1.17435 0.81405 0.75295 0.50816 0.92681 0.80080 0.90478 0.06302 0.16473 0.08942 1.17435 0.81405 0.75261 0.51868 0.91701 0.80837 0.90722 0.00770 0.21582 0.10646 1.17457 0.81394 0.80739 0.18137 0.90180 0.78754 0.78192 0.09712 0.10182 0.10044 1.17439 0.81397 0.75652 0.60830 0.80013 0.84781 0.94724 -0.04966 0.19979 0.05577 0.49975 0.14822 0.49660 0.14868 0.51648 0.23723 0.51576 0.23119 0.51308 0.22711 0.51317 0.22805 0.46743 0.14362 0.4697 -0.7583 -0.7077 1.1387 -104.6857 -111.6992 -102.1075 -4.7785 -6.9481 3.4873 1.4784 -5.5351 4.0567 -4.7785 -6.9481 3.4873 117.6438 -2.4230 3.5264 -0.8838 -17.3899 -25.4521 -11.6141 -1.4612 3.9359 -12.6256 -4460.6700 -902.1692 -734.4346 -245.6791 -194.9231 -115.9625 150.4121 -24.7123 163.5816 -997.2024 -922.0632 -252.1796 50.9625 -6.6155 -38.5197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.3560999999999 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803861 0.000000 7.106607 6.925797 0.000000 4.011270 3.532915 9.341026 0.000000 3.590892 3.508811 8.985714 2.330999 0.000000 2.101275 2.934222 6.134196 3.675047 2.953308 0.000000 2.951792 3.348436 4.634753 4.944045 4.404678 1.499991 0.000000 2.864237 2.056862 7.010148 2.395068 2.472176 1.525691 2.597723 0.000000 3.829973 4.198425 4.100246 6.128418 5.158406 2.511711 1.418277 3.795536 0.000000 3.613833 3.692620 4.100141 5.313276 5.351811 2.557807 1.419801 3.104758 2.444460 0.000000 4.991896 5.132320 2.790630 7.364472 6.540966 3.819918 2.462756 4.984651 1.410922 2.832544 0.000000 4.823267 4.721321 2.790495 6.692911 6.692546 3.846801 2.459141 4.473426 2.827151 1.408487 2.463029 0.000000 3.256012 2.854962 8.468754 1.392057 1.247068 2.539780 3.924322 1.526373 4.956929 4.594864 6.264528 5.976626 0.000000 5.382439 5.332556 1.819221 7.582480 7.179491 4.315023 2.815538 5.233499 2.423515 2.426673 1.407946 1.410362 6.670816 0.000000 2.561727 3.226060 6.618862 3.994751 2.577856 1.100757 2.178682 2.165707 2.629449 3.476154 4.036552 4.633737 2.657960 4.832113 0.000000 3.044317 2.558110 7.006203 2.442700 3.329222 2.217218 2.935579 1.097924 4.304405 2.940926 5.329974 4.292216 2.176810 5.300423 3.106845 0.000000 3.957192 4.488141 4.958818 6.252777 4.888428 2.708529 2.180797 4.069494 1.096004 3.439711 2.168243 3.923150 4.958379 3.416144 2.363876 4.785248 0.000000 3.581114 3.629350 4.950788 4.758201 5.260141 2.795856 2.189340 2.858852 3.443602 1.095405 3.927804 2.160311 4.308604 3.414892 3.856856 2.322166 4.354547 0.000000 5.817928 5.964770 2.922869 8.285225 7.254985 4.694756 3.456085 5.921206 2.183722 3.925905 1.093392 3.451259 7.114405 2.177978 4.719851 6.353458 2.506650 5.021119 0.000000 5.563197 5.336230 2.917505 7.213977 7.499010 4.736280 3.453517 5.154139 3.920565 2.181336 3.449370 1.093471 6.666919 2.177782 5.608014 4.772385 5.016550 2.495550 4.347932 0.000000 4.610171 4.286513 10.268088 0.995739 2.429209 4.435717 5.793193 3.272253 6.902221 6.261275 8.189776 7.650076 1.967407 8.492074 4.578614 3.428158 6.911788 5.738005 9.067505 8.197538 0.000000 0.4736327 0.2063728 0.1564852 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= 158 158 158 158 158 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 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= 5050 NPrTT= 24594 LenC2= 4581 LenP2D= 15481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 7.94D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -983.439375164464 -983.416073616410 0.023301548054 -983.608496644748 -0.192423028338 -983.554976268844 0.053520375903 -983.687707294121 -0.132731025277 -983.695514673705 -0.007807379584 -983.696643249541 -0.001128575836 -983.696720129220 -0.000076879679 -983.696727440525 -0.000007311305 -983.696728053640 -0.000000613114 -983.696728145565 -0.000000091926 -983.696728150186 -0.000000004620 -983.696728150907 -0.000000000721 -983.696728150994 -0.000000000088 -983.696728150998 -0.000000000004 -983.696728151 15 9.629339715254e+02 -4.036459390741e+03 1.224000352777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 402653184 MDV= 311014722 LenX= 311014722 LenY= 310987385 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.84811386e-01 -2.98338125e-01 -2.78443129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007124041 0.013377883 -0.015476578 -0.003623678 -0.014892668 0.016684270 -0.044295730 -0.010768181 -0.001062827 0.012773614 -0.017795417 -0.021475718 0.018599713 0.048692995 0.048366907 -0.003935037 -0.000076944 0.024119333 0.004660929 0.005743877 0.001936441 0.000609424 0.005287826 -0.024199469 0.002098521 0.003631430 0.003638092 0.003144953 -0.003507128 -0.003822916 -0.002171760 0.002181889 0.007116546 0.001368787 -0.003169700 -0.007251033 -0.014094316 -0.036015409 -0.033845947 0.021292064 0.005506402 0.001270227 -0.001405447 -0.007936648 -0.010072107 0.003205353 0.007898225 0.012289685 0.001808534 0.001374357 0.002008998 0.001299210 0.000053298 -0.002582582 -0.001982782 0.000096077 0.001332943 -0.001632318 -0.000975498 -0.001531799 -0.004844073 0.001293336 0.002557533 0.048692995 0.014959523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.712002308048 -983.712061102619 -0.000058794571 -983.712060921585 0.000000181034 -983.712061336813 -0.000000415228 -983.712061414507 -0.000000077694 -983.712061439720 -0.000000025213 -983.712061439822 -0.000000000102 -983.712061439907 -0.000000000085 -983.712061439912 -0.000000000005 -983.712061440 9 9.622207345318e+02 -4.001368883977e+03 1.206824222120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 402653184 MDV= 311014722 LenX= 311014722 LenY= 310987385 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716818 -18.837276 -18.793585 -10.069925 -10.004604 -9.996491 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0.526371 0.543640 0.571385 0.593456 0.605682 0.612819 0.634961 0.646972 0.671484 0.679392 0.715982 0.731071 0.743816 0.774837 0.780415 0.813641 0.855001 0.871275 0.890543 0.928194 0.932047 0.946333 0.972157 1.013637 1.021192 1.053030 1.093625 1.124187 1.159407 1.236207 1.280794 1.328830 1.430907 1.547279 1.669209 5.777422 5.861601 5.893100 5.903678 7.336381 8.794189 22.263055 22.383641 22.471206 22.537882 22.544334 22.586200 22.638020 22.675396 22.749194 41.428038 41.506820 217.695123 137.016880 29.115894 29.116873 15.957453 15.957616 15.958163 15.956585 15.955210 15.954301 15.954630 15.954649 15.954726 21.398098 20.479036 20.497479 20.497728 2.514452 2.849672 1.650317 1.530784 1.905895 0.859593 1.614176 1.333601 1.480416 1.775115 1.457732 1.776202 1.489098 1.221617 1.509712 1.597421 1.425942 1.665155 1.739069 1.402344 1.206519 1.597313 1.361832 1.275623 2.115687 1.610777 1.383087 1.330128 1.903477 2.071296 2.386371 1.236413 0.813051 1.070007 1.121007 1.596641 0.986474 1.521030 1.484255 1.635955 1.391191 1.830628 2.585533 1.725349 1.216477 0.499843 0.251071 0.778422 0.772173 0.305065 0.358996 1.570278 1.296949 1.327037 1.220284 1.977557 1.280675 1.324209 1.643436 1.719704 1.482677 1.318503 1.131306 1.525486 1.595799 1.363071 1.370559 1.404121 1.414611 1.612937 1.496741 1.441810 1.609011 1.494742 1.711536 1.858454 1.784988 1.794975 1.572127 1.779175 2.013610 1.399386 1.779742 1.782440 1.404179 1.630750 1.384528 1.687811 2.096783 1.634933 1.530121 2.418908 1.700632 2.383332 1.943163 2.101260 1.914333 2.078587 3.292142 2.599085 2.595102 2.242933 2.429624 2.379314 3.163710 2.346472 2.646170 2.802284 2.931893 2.655144 2.760003 2.668466 2.852011 2.672743 3.032706 2.982220 2.896127 2.988909 2.863823 2.924719 3.327609 3.059395 2.898929 2.703168 2.764410 2.777159 2.716824 2.972878 4.833361 5.193247 3.766071 16.516165 16.512650 15.824034 3.375203 34.850417 57.396104 57.401468 57.409545 57.403026 57.401861 57.390505 57.380800 57.396849 57.381444 105.853803 105.842568 561.919899 9.622207345318D+02 PT1437.800S 2018-03-19T22:56:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl O O C C C C C C C C C H H H H H H H 0.060086 0.098242 0.001093 -0.396796 -0.165648 -0.743065 0.630450 -0.558599 -0.408654 -0.307220 -0.199084 -0.222264 0.252091 -0.154262 0.352022 0.354720 0.246295 0.253049 0.259812 0.258784 0.388949 0.00000 -9.99649 -9.98695 -9.95148 -9.94017 -9.93973 -9.93943 -9.93911 -9.19582 -7.02160 -7.00794 -7.00740 -1.04471 -0.96598 -0.83247 -0.81152 -0.77803 -0.75145 -0.71103 -0.70412 -0.69195 -0.63246 -0.58896 -0.57066 -0.54021 -0.50402 -0.47439 -0.45219 -0.44310 -0.43563 -0.43237 -0.41480 -0.40790 -0.39525 -0.38713 -0.36896 -0.36209 -0.35039 -0.34039 -0.33295 -0.30280 -0.30093 -0.28168 -0.27423 -0.26676 -0.26186 -0.26044 -0.25634 -0.25470 -0.23405 -0.12479 -0.10166 -0.06854 -0.05475 -0.02757 -0.01993 0.01027 0.01871 0.04025 0.05059 0.05560 0.05693 0.06101 0.07751 0.09278 0.09799 0.11038 0.12180 0.13435 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71682 -18.83728 -18.79359 -10.06992 -10.00460 -9.99649 -9.98695 -9.95148 -9.94017 -9.93973 -9.93943 -9.93911 -9.19582 -7.02160 -7.00794 -7.00740 -1.04471 -0.96598 -0.83247 -0.81152 -0.77803 -0.75145 -0.71103 -0.70412 -0.69195 -0.63246 -0.58896 -0.57066 -0.54021 -0.50402 -0.47439 -0.45219 -0.44310 -0.43563 -0.43237 -0.41480 -0.40790 -0.39525 -0.38713 -0.36896 -0.36209 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-0.24669 -0.69817 0.32357 -0.25520 0.41095 -0.02475 0.07440 -0.13723 -0.49805 -0.03111 -0.19239 0.46907 -0.10063 -0.10513 -0.28526 -0.11499 0.47801 0.02338 0.25344 -0.07578 -0.03885 -0.03330 -0.24078 -0.09590 -0.12793 0.14833 -0.34795 0.12077 0.06635 0.51179 0.05607 0.16926 -0.36577 -0.10413 -0.11873 -0.28328 -0.04952 0.23112 -0.16880 -0.04559 0.17074 -0.25079 0.21701 -0.13029 -0.21639 -0.13406 -0.04025 0.14833 -0.00755 0.13257 0.18076 -0.06744 0.13387 -0.01826 -0.07271 0.15363 0.07949 0.00183 0.25973 0.25049 -1.12526 0.23542 -0.36447 -0.74544 -0.67950 -1.13138 -0.58583 0.33046 0.32937 -0.78936 -0.23750 -0.10157 0.05001 -0.22775 -0.33439 -0.56372 -0.00432 -0.19860 0.31766 0.21029 -0.03935 0.31369 -0.31594 0.01878 0.00145 0.00403 -0.00570 -0.05352 -0.01778 -0.01836 0.02947 0.03046 0.04435 0.03906 -0.03915 0.01776 0.00707 -0.00605 -0.00537 0.00103 -0.00357 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.21781 0.76766 1.33974 1.11409 1.18270 0.52912 0.36310 0.40239 0.02782 0.02492 0.02761 1.21782 0.76789 1.35499 1.05546 1.22386 0.52887 0.30158 0.41352 0.02334 0.02356 0.02547 0.74384 1.22401 0.97466 1.01029 1.08959 0.92787 1.78245 1.80188 1.80312 0.22882 0.22769 0.22734 0.66574 0.90893 0.92736 0.57053 0.95749 0.96760 1.13237 0.85936 0.95627 0.88972 1.01717 1.23719 1.18981 0.22215 0.46845 0.41946 1.13256 0.85912 0.98049 0.85405 1.28034 1.02833 1.06078 0.41348 0.30733 0.27846 1.17454 0.81388 0.72508 0.82694 0.89836 0.77133 0.86499 0.12031 0.11925 0.33679 1.17436 0.81402 0.75512 0.36965 0.88120 0.83069 0.88551 -0.18324 0.04840 -0.18834 1.17453 0.81392 0.72925 0.77428 0.87094 0.77195 0.90177 0.11590 0.10181 0.28934 1.17440 0.81403 0.75609 0.56180 0.91311 0.80995 0.88340 0.08468 0.21118 0.17762 1.17438 0.81401 0.75478 0.55002 0.92133 0.80648 0.88310 0.06422 0.18069 0.15072 1.17438 0.81408 0.75373 0.52484 0.92450 0.81247 0.88132 0.05690 0.15329 0.10954 1.17438 0.81407 0.75351 0.53055 0.91082 0.82315 0.88451 -0.00612 0.20458 0.12670 1.17466 0.81395 0.80666 0.21166 0.87881 0.75993 0.78936 0.09935 0.12316 0.08091 1.17452 0.81398 0.75357 0.64614 0.75912 0.85176 0.91619 -0.03789 0.17044 0.06087 0.50616 0.14111 0.50619 0.14396 0.51361 0.24321 0.51501 0.24918 0.51069 0.22761 0.51079 0.22895 0.46990 0.13732 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 Cl O O C C C C C C C C C H H H H H H H 0.003037 0.063638 -0.039224 -0.391960 -0.194938 -0.651464 0.612651 -0.543709 -0.386265 -0.299730 -0.205057 -0.216141 0.261557 -0.108699 0.352726 0.349848 0.243178 0.235805 0.261703 0.260258 0.392784 0.00000 2.38168799e-01 -2.82809030e-01 -2.60080421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6054 -0.7188 -0.6611 1.1490 -104.2745 -111.8171 -104.3518 -3.9996 -6.5730 4.5739 2.5400 -5.0026 2.4626 -3.9996 -6.5730 4.5739 141.5757 -1.2837 12.1102 -3.6983 -6.9973 -17.3223 -13.3204 0.1590 7.9066 -16.6015 -4699.5363 -1120.2385 -574.8169 -161.1657 -151.8698 -66.6996 97.1304 -1.2068 132.2029 -1080.3591 -968.8153 -258.7671 39.1922 1.8681 -25.3832 0 -983.7120614 6.778E-9 2.648E-5 1.8884096,-3.7193181,1.8309085,-2.9736151,-4.886852,3.4005889 C01 [X(C9H7Br2Cl1O2)] 0.2381688 -0.282809 -0.2600804 @ -0.000000755 -0.000007569 0.000020007 -0.000010589 0.000019095 -0.000015721 -0.000051151 -0.000001835 -0.000014570 0.000030277 -0.000031248 -0.000028117 0.000041982 0.000031696 0.000073113 -0.000022552 0.000028375 0.000012630 0.000013581 -0.000002391 -0.000011889 0.000032277 -0.000070245 0.000033969 -0.000014177 -0.000002100 -0.000009655 0.000005350 0.000013037 0.000009832 -0.000003603 0.000003223 0.000002925 -0.000018251 0.000003723 -0.000007618 -0.000099672 -0.000015473 -0.000045234 0.000072927 0.000011654 -0.000014727 0.000007801 -0.000008070 0.000003023 0.000004660 0.000010316 -0.000006575 -0.000002651 -0.000001595 0.000002726 -0.000002339 0.000003529 -0.000007634 -0.000003569 0.000001442 -0.000006405 0.000005987 0.000008699 -0.000013193 0.000014465 0.000005737 0.000023115 335.3560999999999 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000275847 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7Br2ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.3560999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13245.inp" -scrdir="/scratch/" chk=000275847-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 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| 0.000128 0.000049 0.028100 0.007815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.681380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.6118595471 164 366 164 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 0 335.3560999999999 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803862 0.000000 7.106607 6.925797 0.000000 4.011270 3.532915 9.341026 0.000000 3.590892 3.508811 8.985715 2.330999 0.000000 2.101275 2.934223 6.134196 3.675048 2.953309 0.000000 2.951792 3.348436 4.634753 4.944044 4.404678 1.499990 0.000000 2.864237 2.056862 7.010149 2.395068 2.472176 1.525691 2.597723 0.000000 3.829974 4.198425 4.100246 6.128418 5.158407 2.511710 1.418277 3.795536 0.000000 3.613833 3.692620 4.100141 5.313276 5.351811 2.557807 1.419801 3.104758 2.444460 0.000000 4.991896 5.132321 2.790630 7.364472 6.540967 3.819918 2.462757 4.984651 1.410922 2.832544 0.000000 4.823266 4.721322 2.790495 6.692911 6.692545 3.846800 2.459140 4.473426 2.827150 1.408487 2.463029 0.000000 3.256012 2.854962 8.468754 1.392057 1.247068 2.539780 3.924321 1.526372 4.956929 4.594863 6.264528 5.976625 0.000000 5.382439 5.332557 1.819221 7.582480 7.179492 4.315023 2.815539 5.233499 2.423514 2.426673 1.407946 1.410362 6.670816 0.000000 2.561727 3.226061 6.618862 3.994751 2.577856 1.100757 2.178682 2.165707 2.629450 3.476154 4.036553 4.633737 2.657960 4.832113 0.000000 3.044317 2.558111 7.006203 2.442700 3.329222 2.217219 2.935579 1.097925 4.304405 2.940926 5.329974 4.292215 2.176809 5.300423 3.106846 0.000000 3.957192 4.488141 4.958819 6.252777 4.888428 2.708529 2.180798 4.069494 1.096005 3.439711 2.168244 3.923150 4.958379 3.416145 2.363876 4.785248 0.000000 3.581114 3.629351 4.950788 4.758201 5.260141 2.795856 2.189340 2.858852 3.443602 1.095405 3.927804 2.160310 4.308604 3.414892 3.856856 2.322166 4.354547 0.000000 5.817927 5.964770 2.922869 8.285225 7.254985 4.694755 3.456085 5.921206 2.183722 3.925904 1.093391 3.451258 7.114405 2.177978 4.719850 6.353458 2.506650 5.021119 0.000000 5.563198 5.336231 2.917505 7.213977 7.499011 4.736280 3.453518 5.154140 3.920565 2.181337 3.449370 1.093472 6.666919 2.177782 5.608015 4.772386 5.016551 2.495550 4.347932 0.000000 4.610171 4.286514 10.268087 0.995740 2.429209 4.435718 5.793192 3.272253 6.902221 6.261275 8.189776 7.650075 1.967407 8.492074 4.578614 3.428158 6.911788 5.738005 9.067505 8.197538 0.000000 C9H7Br2ClO2 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 0 335.3560999999999 AuxInfo=1/0/N:9,10,11,12,7,14,6,8,13,1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s9;s10;s4s5s8;s3s11s12;s6;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4736326 0.2063728 0.1564851 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= 5050 NPrTT= 24594 LenC2= 4581 LenP2D= 15481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 7.94D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -983.468053456032 -983.394802775842 0.073250680190 -983.591833966220 -0.197031190378 -983.575632128819 0.016201837401 -983.692244014669 -0.116611885850 -983.710619854713 -0.018375840044 -983.711823532479 -0.001203677766 -983.712039958505 -0.000216426026 -983.712070457538 -0.000030499033 -983.712071979913 -0.000001522375 -983.712072254256 -0.000000274343 -983.712072271400 -0.000000017144 -983.712072272885 -0.000000001485 -983.712072273127 -0.000000000243 -983.712072273148 -0.000000000020 -983.712072273150 -0.000000000002 -983.712072273 16 9.622205846553e+02 -4.001368429826e+03 1.206823913350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884707. IVT= 101512 IEndB= 101512 NGot= 402653184 MDV= 311014458 LenX= 311014458 LenY= 310987121 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= 13530 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= 402652806 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789752. 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= 13530 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= 9.00D-15 1.52D-09 XBig12= 3.94D+02 1.05D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.00D-15 1.52D-09 XBig12= 8.73D+01 1.90D+00. 63 vectors produced by pass 2 Test12= 9.00D-15 1.52D-09 XBig12= 7.00D-01 1.40D-01. 63 vectors produced by pass 3 Test12= 9.00D-15 1.52D-09 XBig12= 7.98D-04 4.37D-03. 56 vectors produced by pass 4 Test12= 9.00D-15 1.52D-09 XBig12= 1.96D-07 4.16D-05. 10 vectors produced by pass 5 Test12= 9.00D-15 1.52D-09 XBig12= 2.54D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.52D-09 XBig12= 7.72D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.047 23.760 140.955 -2.720 0.651 111.045 335.290 68.482 272.367 -4.213 1.523 242.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923.300S 2018-03-19T23:00:31.000+01:00 -100.71683 -18.83728 -18.79359 -10.06992 -10.00461 -9.99650 -9.98695 -9.95148 -9.94017 -9.93973 -9.93943 -9.93911 -9.19584 -7.02162 -7.00795 -7.00742 -1.04471 -0.96597 -0.83247 -0.81152 -0.77804 -0.75146 -0.71103 -0.70413 -0.69195 -0.63246 -0.58896 -0.57066 -0.54021 -0.50402 -0.47439 -0.45219 -0.44310 -0.43563 -0.43237 -0.41480 -0.40790 -0.39525 -0.38713 -0.36896 -0.36209 -0.35040 -0.34039 -0.33295 -0.30280 -0.30093 -0.28168 -0.27424 -0.26676 -0.26187 -0.26044 -0.25635 -0.25470 -0.23405 -0.12480 -0.10166 -0.06854 -0.05475 -0.02757 -0.01993 0.01023 0.01870 0.04023 0.05058 0.05548 0.05691 0.06086 0.07749 0.09277 0.09797 0.11036 0.12179 0.13434 0.13784 0.14382 0.15655 0.17490 0.19224 0.21030 0.21451 0.23542 0.25862 0.26906 0.27907 0.29784 0.30067 0.31508 0.32120 0.33016 0.33593 0.34307 0.34883 0.35407 0.36660 0.37008 0.37543 0.38665 0.39530 0.40006 0.40399 0.40903 0.41119 0.43292 0.44044 0.44684 0.45989 0.46263 0.47286 0.48170 0.49931 0.50825 0.52635 0.54366 0.57137 0.59346 0.60566 0.61282 0.63495 0.64697 0.67149 0.67938 0.71598 0.73107 0.74381 0.77480 0.78041 0.81363 0.85500 0.87128 0.89054 0.92819 0.93205 0.94633 0.97214 1.01367 1.02117 1.05305 1.09363 1.12419 1.15940 1.23619 1.28079 1.32884 1.43092 1.54730 1.66922 5.77741 5.86160 5.89311 5.90368 7.33638 8.79417 22.26305 22.38364 22.47120 22.53788 22.54433 22.58620 22.63802 22.67539 22.74919 41.42804 41.50682 217.69511 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 Cl O O C C C C C C C C C H H H H H H H 0.003056 0.063668 -0.039223 -0.391978 -0.194936 -0.651482 0.612531 -0.543685 -0.386146 -0.299748 -0.205101 -0.216093 0.261562 -0.108715 0.352750 0.349844 0.243129 0.235823 0.261723 0.260241 0.392782 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 Cl O O C C C C C C C C C 0.003056 0.063668 -0.039223 0.000803 -0.194936 -0.298732 0.612531 -0.193842 -0.143017 -0.063926 0.056622 0.044148 0.261562 -0.108715 0.00000 2.29565694e-01 -1.62113218e-01 -3.54225445e-01 2.03046507e+02 2.37602418e+01 1.40954733e+02 -2.72020384e+00 6.50890985e-01 1.11045358e+02 -4.4354 -0.0025 -0.0021 -0.0021 3.6664 8.0816 30.1437 35.8810 49.2494 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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