Gaussian 09 GINC-KIMIK2024 CBGUSER 000231995 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.49489999999986 0 1 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25011.inp" -scrdir="/scratch/" chk=000231995.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 000231995 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 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 9 11 17 31 17 6 7 11 9 12 10 13 9 10 14 18 15 19 20 21 22 23 24 25 26 27 16 17 28 29 30 1.9097 1.7348 1.3753 0.9956 1.2078 1.4113 1.4136 1.4661 1.4055 1.4896 1.3983 1.4914 1.4051 1.4028 1.49 1.0889 1.3425 1.1034 1.1018 1.0999 1.1015 1.0977 1.1031 1.1024 1.1028 1.0977 1.4905 1.4874 1.1005 1.1011 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 6 6 7 5 5 9 5 5 10 9 9 10 1 1 6 7 7 8 2 2 5 6 6 6 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 11 11 16 15 15 15 28 28 29 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 7 11 11 9 12 12 10 13 13 10 14 14 6 8 8 8 18 18 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 17 17 28 29 30 29 30 30 4 15 15 112.6556 120.5594 120.2229 119.2132 118.3777 121.0022 120.62 119.5045 120.1169 120.3785 118.6819 121.3835 119.9345 119.2079 118.9634 121.8286 121.033 119.5955 119.371 113.7715 119.375 126.8412 111.2118 111.5611 113.733 106.7301 106.2758 106.9131 111.5436 113.1468 111.0974 107.093 106.6502 106.9565 111.4548 111.351 113.0488 106.5614 107.0649 107.0023 124.234 121.7981 113.9625 112.3321 111.11 111.2183 107.0892 107.4344 107.4074 120.0565 110.4855 129.4475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 31 31 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 2 2 5 5 11 11 11 17 17 17 11 11 16 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 15 15 15 15 17 17 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 4 15 9 12 9 12 10 13 10 13 2 15 2 15 1 8 1 8 19 20 21 19 20 21 8 18 8 18 22 23 24 22 23 24 1 6 1 6 7 18 7 18 25 26 27 25 26 27 16 17 16 17 28 29 30 28 29 30 3 4 3 4 1.8523 -179.2165 1.4807 -178.375 -179.295 0.8493 -1.2481 178.7089 179.5199 -0.5231 -91.0188 90.2771 88.2159 -90.4883 179.2035 -0.9073 -0.9402 178.949 121.4085 -119.5544 1.4721 -58.444 60.5932 -178.3804 0.4075 -179.8632 -179.5494 0.1799 60.1133 -179.0603 -58.7354 -119.9301 0.8963 121.2213 179.9815 0.092 0.0643 -179.8251 0.1658 -179.5641 -179.9159 0.3542 -59.2872 59.559 -179.9423 120.7967 -120.3571 0.1416 -179.2723 -0.1654 -0.6332 178.4737 9.8801 -110.0624 130.3407 -169.2892 70.7683 -48.8286 55.2207 -125.9774 -125.5874 53.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 8911 NPrTT= 44043 LenC2= 8229 LenP2D= 26745. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.21D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00403 0.00894 0.00899 0.00904 0.01204 0.01513 0.01562 0.01569 0.01601 0.01735 0.01947 0.02004 0.02015 0.02037 0.02055 0.02083 0.02463 0.02779 0.05847 0.07193 0.07196 0.07218 0.07257 0.07266 0.07305 0.07388 0.07511 0.14205 0.15760 0.15994 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16013 0.16022 0.16149 0.16220 0.17621 0.19516 0.23161 0.23664 0.24680 0.24797 0.24989 0.25000 0.25002 0.25044 0.25150 0.25370 0.25926 0.27014 0.29338 0.31980 0.33326 0.33342 0.33361 0.33373 0.33409 0.33415 0.33486 0.33498 0.33509 0.33569 0.33580 0.33650 0.33731 0.33870 0.33944 0.34289 0.34946 0.36454 0.39767 0.41030 0.41521 0.44187 0.45254 0.46356 0.47015 0.48926 0.49475 0.59093 0.95905 RFO step: Lambda=-3.58064220D-08. 1 2 3 0.00143623 0.00000153 0.00000000 0.00000143 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.73444 3.48906 2.63669 1.88299 2.37568 2.70102 2.69705 2.81700 2.67999 2.86360 2.66690 2.86750 2.67615 2.67938 2.86081 2.07140 2.58178 2.08877 2.08939 2.07938 2.08969 2.08386 2.08959 2.08937 2.08942 2.08361 2.87690 2.82524 2.07896 2.09033 2.08690 1.89460 2.11433 2.08965 2.07896 2.04688 2.11436 2.12192 2.06861 2.11544 2.09914 2.03684 2.14757 2.09877 2.06451 2.06059 2.15808 2.14153 2.07726 2.06439 1.94486 2.14017 2.19661 1.93273 1.93742 1.94788 1.86057 1.88828 1.89400 1.94882 1.93810 1.94068 1.88408 1.86243 1.88654 1.94307 1.94217 1.93506 1.85888 1.89114 1.89076 2.10801 2.20796 1.96604 1.95337 1.92643 1.91226 1.89375 1.91348 1.86224 2.12021 2.00544 2.15591 0.05981 -3.14086 0.01645 -3.11755 3.13397 -0.00003 -0.01553 3.12332 -3.13320 0.00565 -1.57789 1.62257 1.54012 -1.54260 3.13737 -0.00823 -0.01185 3.12574 2.10332 -2.11676 -0.00146 -1.03036 1.03275 -3.13513 0.00601 -3.13842 -3.13287 0.00588 1.05896 -3.12047 -1.01909 -2.08542 0.01834 2.11972 3.13678 -0.00082 0.00019 -3.13740 0.00201 -3.13677 3.13875 -0.00003 -1.03924 1.03152 3.13719 2.10753 -2.10490 0.00077 -3.06086 0.02477 0.01566 3.10129 0.05650 -2.05459 2.18284 -3.03636 1.13573 -0.91002 0.59424 -2.60779 -2.59944 0.48171 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 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 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00025 -0.00006 0.00002 0.00003 0.00003 -0.00004 -0.00008 -0.00010 -0.00001 -0.00002 0.00002 -0.00008 0.00003 -0.00002 -0.00001 0.00007 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00008 -0.00013 0.00000 -0.00003 -0.00002 -0.00020 0.00000 0.00014 -0.00014 -0.00010 -0.00002 0.00012 0.00004 -0.00001 -0.00003 -0.00009 0.00010 -0.00001 -0.00008 -0.00009 0.00016 -0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00003 -0.00008 -0.00001 0.00007 -0.00004 -0.00003 0.00008 -0.00002 -0.00001 0.00003 -0.00016 0.00035 -0.00016 -0.00029 0.00018 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00003 0.00036 0.00047 0.00034 0.00045 0.00003 0.00001 0.00003 0.00001 -0.00051 -0.00053 -0.00051 -0.00051 -0.00053 -0.00051 -0.00004 -0.00005 -0.00003 -0.00004 0.00140 0.00133 0.00139 0.00139 0.00132 0.00138 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00005 0.00001 0.00002 0.00017 0.00015 0.00015 0.00020 0.00018 0.00018 -0.00039 -0.00061 -0.00052 -0.00073 0.00033 0.00040 0.00034 0.00052 0.00059 0.00053 -0.00149 -0.00102 -0.00170 -0.00122 0.00002 0.00006 -0.00005 0.00000 0.00004 -0.00001 0.00005 0.00000 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00011 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00017 -0.00003 0.00004 -0.00002 0.00003 -0.00007 0.00003 -0.00001 -0.00007 0.00011 -0.00005 -0.00007 -0.00016 -0.00008 -0.00003 0.00000 0.00005 0.00006 0.00026 -0.00002 0.00018 0.00076 0.00047 0.00084 0.00054 0.00015 0.00005 0.00010 0.00000 -0.00071 -0.00067 -0.00066 -0.00066 -0.00063 -0.00062 0.00000 -0.00002 -0.00020 -0.00022 0.00183 0.00173 0.00179 0.00204 0.00194 0.00199 -0.00010 0.00000 -0.00007 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00020 0.00020 0.00020 0.00023 0.00023 0.00022 -0.00062 -0.00028 -0.00030 0.00004 0.00089 0.00096 0.00097 0.00058 0.00066 0.00066 -0.00055 -0.00064 -0.00023 -0.00032 0.00023 -0.00019 -0.00011 0.00002 0.00007 0.00002 0.00001 -0.00008 -0.00013 -0.00005 0.00000 0.00003 -0.00007 0.00004 -0.00004 -0.00001 0.00010 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00008 -0.00011 0.00001 -0.00001 -0.00004 -0.00015 -0.00003 0.00015 -0.00011 -0.00008 -0.00007 0.00015 0.00005 0.00000 -0.00005 -0.00010 0.00011 -0.00001 -0.00011 -0.00007 0.00019 -0.00003 0.00001 0.00002 -0.00011 0.00017 -0.00005 -0.00002 0.00001 -0.00006 0.00002 0.00001 0.00006 -0.00009 -0.00002 0.00010 -0.00007 0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00020 0.00016 0.00005 0.00000 -0.00006 0.00011 -0.00009 0.00001 0.00002 -0.00023 0.00046 -0.00021 -0.00035 0.00002 -0.00009 -0.00005 -0.00003 0.00001 0.00008 0.00028 0.00002 0.00021 0.00112 0.00094 0.00118 0.00100 0.00018 0.00006 0.00013 0.00002 -0.00122 -0.00120 -0.00117 -0.00117 -0.00116 -0.00112 -0.00004 -0.00007 -0.00023 -0.00026 0.00323 0.00306 0.00318 0.00343 0.00326 0.00338 -0.00014 -0.00002 -0.00008 0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00037 0.00035 0.00035 0.00043 0.00041 0.00041 -0.00102 -0.00089 -0.00082 -0.00069 0.00122 0.00137 0.00131 0.00110 0.00125 0.00119 -0.00204 -0.00166 -0.00193 -0.00154 3.73467 3.48886 2.63658 1.88301 2.37575 2.70105 2.69706 2.81692 2.67987 2.86356 2.66690 2.86753 2.67608 2.67942 2.86077 2.07139 2.58188 2.08878 2.08936 2.07937 2.08972 2.08385 2.08955 2.08936 2.08941 2.08358 2.87683 2.82514 2.07897 2.09032 2.08686 1.89445 2.11430 2.08980 2.07884 2.04680 2.11430 2.12206 2.06866 2.11544 2.09908 2.03674 2.14768 2.09876 2.06440 2.06051 2.15826 2.14151 2.07727 2.06441 1.94475 2.14033 2.19656 1.93270 1.93743 1.94782 1.86059 1.88828 1.89406 1.94872 1.93808 1.94078 1.88401 1.86247 1.88659 1.94307 1.94215 1.93505 1.85888 1.89116 1.89077 2.10781 2.20812 1.96609 1.95337 1.92638 1.91237 1.89366 1.91350 1.86226 2.11999 2.00590 2.15570 0.05945 -3.14084 0.01635 -3.11760 3.13394 -0.00002 -0.01545 3.12360 -3.13318 0.00586 -1.57677 1.62350 1.54130 -1.54161 3.13755 -0.00816 -0.01171 3.12576 2.10210 -2.11797 -0.00263 -1.03153 1.03159 -3.13625 0.00597 -3.13849 -3.13310 0.00563 1.06219 -3.11740 -1.01591 -2.08200 0.02160 2.12310 3.13664 -0.00084 0.00011 -3.13737 0.00202 -3.13673 3.13870 -0.00005 -1.03887 1.03187 3.13754 2.10795 -2.10449 0.00118 -3.06188 0.02388 0.01484 3.10060 0.05772 -2.05323 2.18415 -3.03526 1.13698 -0.90883 0.59220 -2.60944 -2.60137 0.48017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.006465 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 9 11 17 31 17 6 7 11 9 12 10 13 9 10 14 18 15 19 20 21 22 23 24 25 26 27 16 17 28 29 30 1.9762 1.8463 1.3953 0.9964 1.2572 1.4293 1.4272 1.4907 1.4182 1.5154 1.4113 1.5174 1.4162 1.4179 1.5139 1.0961 1.3662 1.1053 1.1057 1.1004 1.1058 1.1027 1.1058 1.1056 1.1057 1.1026 1.5224 1.4951 1.1001 1.1062 1.1043 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 6 6 7 5 5 9 5 5 10 9 9 10 1 1 6 7 7 8 2 2 5 6 6 6 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 11 11 16 15 15 15 28 28 29 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 7 11 11 9 12 12 10 13 13 10 14 14 6 8 8 8 18 18 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 17 17 28 29 30 29 30 30 4 15 15 108.5528 121.1422 119.7283 119.1154 117.2774 121.1442 121.5769 118.5224 121.2057 120.2717 116.7021 123.0466 120.2507 118.2879 118.063 123.6487 122.7007 119.0183 118.2807 111.4321 122.6226 125.8563 110.7372 111.006 111.6051 106.603 108.1902 108.5183 111.6589 111.0448 111.193 107.9499 106.7092 108.0909 111.33 111.2783 110.8707 106.5059 108.3543 108.3324 120.7802 126.5066 112.646 111.9198 110.3765 109.5645 108.5036 109.6344 106.6985 121.4793 114.9032 123.5247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 31 31 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 2 2 5 5 11 11 11 17 17 17 11 11 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 4 15 9 12 9 12 10 13 10 13 2 15 2 15 1 8 1 8 19 20 21 19 20 21 8 18 8 18 22 23 24 22 23 24 1 6 1 6 7 18 7 18 25 26 27 25 26 27 16 17 16 17 28 29 30 28 29 30 3 4 3 3.4267 -179.958 0.9423 -178.6226 179.5634 -0.0015 -0.8899 178.9532 -179.5192 0.3238 -90.4067 92.9662 88.2424 -88.3847 179.7581 -0.4713 -0.6789 179.0917 120.5111 -121.2816 -0.0837 -59.035 59.1722 -179.6298 0.3442 -179.8183 -179.5003 0.3372 60.6737 -178.7895 -58.3893 -119.4859 1.0508 121.451 179.7243 -0.0467 0.011 -179.76 0.1151 -179.7235 179.8368 -0.0018 -59.544 59.1018 179.7476 120.7525 -120.6017 0.0441 -175.3743 1.4193 0.8975 177.691 3.2374 -117.7196 125.0675 -173.9704 65.0726 -52.1403 34.0475 -149.4151 -148.9372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.49489999999986 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198680 0.000000 7.511209 2.864239 0.000000 8.573607 3.923120 2.239272 0.000000 4.184295 2.684967 4.310541 4.835768 0.000000 2.870875 3.513691 4.907194 5.813936 1.411276 0.000000 4.707875 3.474609 5.370042 5.451653 1.413550 2.453237 0.000000 2.867041 5.232952 7.085893 7.540207 2.817786 2.456202 2.438328 0.000000 1.909667 4.726118 6.308525 7.094076 2.419247 1.405533 2.798240 1.405109 0.000000 4.175809 4.697010 6.668320 6.804577 2.429034 2.819858 1.398288 1.402785 2.415399 0.000000 5.361621 1.734764 2.906222 3.492376 1.466056 2.494786 2.484009 4.283723 3.768795 3.764593 0.000000 3.120042 3.693141 4.455015 5.815474 2.525073 1.489551 3.822617 3.816927 2.515356 4.309267 2.916541 0.000000 6.199219 3.599200 5.420610 5.015821 2.517523 3.816641 1.491380 3.802980 4.289588 2.507712 2.877441 5.041591 0.000000 3.131294 6.669923 8.565951 8.995987 4.307713 3.823842 3.797042 1.489977 2.524853 2.504759 5.773568 5.038721 5.010825 0.000000 6.151902 2.663897 2.352793 2.440102 2.512314 3.397451 3.386141 5.198431 4.663777 4.658006 1.342468 3.567215 3.521290 6.661715 0.000000 6.144717 4.089238 3.490441 3.063365 3.060636 3.727617 3.730689 5.227283 4.764769 4.771692 2.505043 3.975692 3.960544 6.573051 1.490515 0.000000 7.475646 2.987435 1.375314 1.207833 3.869316 4.731564 4.699348 6.635547 6.062869 6.038164 2.473631 4.639776 4.546594 8.111642 1.487389 2.496951 0.000000 5.023787 5.481877 7.523696 7.444448 3.415851 3.908701 2.155162 2.156789 3.402607 1.088864 4.637087 5.398056 2.711634 2.702124 5.467896 5.522408 6.795118 0.000000 2.985838 4.051992 5.061985 6.649388 3.264955 2.150686 4.466826 4.158857 2.828973 4.809202 3.692875 1.103355 5.717437 5.226908 4.496195 5.048507 5.448336 5.874814 0.000000 3.005053 4.664266 4.956717 6.215461 3.256919 2.153804 4.476491 4.183093 2.847760 4.829621 3.664937 1.101768 5.727752 5.256887 4.015672 4.057100 5.089386 5.899938 1.769510 0.000000 4.219847 3.082950 3.408199 4.954975 2.667022 2.178862 4.076793 4.633418 3.453170 4.862000 2.456148 1.099930 5.050664 5.961891 2.927776 3.580959 3.756841 5.932184 1.762809 1.768856 0.000000 6.688233 3.829622 5.058657 4.275495 2.843056 4.182170 2.154974 4.455955 4.808461 3.242473 2.848085 5.263915 1.101478 5.693474 3.047297 3.274006 3.981023 3.477894 6.085272 5.827795 5.140094 0.000000 6.705486 4.603934 6.493700 5.939535 3.451046 4.623586 2.171652 4.038285 4.828198 2.637413 3.968826 5.955568 1.097662 4.995930 4.578628 4.869543 5.575849 2.376430 6.586587 6.608409 6.066797 1.768856 0.000000 6.672102 2.993406 5.093140 4.827820 2.827733 4.157567 2.150641 4.452701 4.793872 3.246256 2.831536 5.225220 1.103059 5.695718 3.603657 4.405115 4.368433 3.490109 5.784439 6.053426 5.087296 1.768122 1.768570 0.000000 3.008366 7.335122 8.955164 9.359881 4.821924 4.183298 4.452930 2.153346 2.850382 3.245364 6.263060 5.250010 5.700191 1.102400 7.001507 6.703509 8.480392 3.479348 5.496599 5.236280 6.227362 6.234461 5.723630 6.480009 0.000000 3.012334 6.948353 8.992802 9.634867 4.824939 4.181408 4.450579 2.152330 2.850708 3.241976 6.268470 5.241262 5.693560 1.102755 7.273799 7.334535 8.682287 3.471798 5.195559 5.518487 6.211342 6.475198 5.708785 6.229071 1.767596 0.000000 4.228833 7.143343 9.147156 9.372114 4.838538 4.624876 4.024481 2.169228 3.451450 2.627791 6.275093 5.949863 4.988644 1.097668 7.146385 7.037786 8.580366 2.358780 6.190238 6.220623 6.800414 5.702502 4.733445 5.712653 1.769282 1.768854 0.000000 5.443081 4.395270 4.389601 4.058793 2.654630 3.230225 3.113653 4.343986 4.021790 3.937730 2.671775 3.786223 3.563085 5.612713 2.163158 1.100489 3.452036 4.665260 4.869485 3.814346 3.701890 2.997847 4.361948 4.236083 5.691170 6.439902 6.050818 0.000000 6.166473 4.669245 3.565336 3.464293 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21193 0.79102 1.23088 1.10221 1.34337 0.38915 0.29238 0.54917 0.02724 0.01934 0.02566 0.74383 1.22402 0.97482 1.00910 1.08851 0.92957 1.80233 1.80164 1.78479 0.22686 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AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277431 0.000000 7.876944 2.952179 0.000000 8.623105 4.429490 2.314990 0.000000 4.257005 2.764504 4.450205 4.934476 0.000000 2.927947 3.575645 5.155322 5.865894 1.429321 0.000000 4.793890 3.543358 5.430595 5.565430 1.427218 2.487948 0.000000 2.923001 5.301054 7.295456 7.619384 2.859422 2.498490 2.482755 0.000000 1.976180 4.770322 6.558251 7.130803 2.431504 1.418191 2.817725 1.416158 0.000000 4.238054 4.748432 6.769647 6.893059 2.439704 2.840403 1.411261 1.417868 2.412547 0.000000 5.449147 1.846330 2.981222 3.646757 1.490694 2.525526 2.515854 4.350010 3.804176 3.801566 0.000000 3.180145 3.762981 4.795305 5.847862 2.565085 1.515354 3.879582 3.883067 2.560907 4.355646 2.952270 0.000000 6.311096 3.706021 5.388122 5.207230 2.565861 3.882498 1.517417 3.863246 4.334998 2.540325 2.938750 5.129955 0.000000 3.206740 6.748845 8.807340 9.081215 4.373068 3.894374 3.858449 1.513875 2.575953 2.542614 5.863522 5.134492 5.078625 0.000000 6.268980 2.827589 2.436960 2.427290 2.544532 3.450714 3.408172 5.273634 4.720481 4.692607 1.366220 3.635395 3.552651 6.761626 0.000000 6.221159 4.248204 3.707324 2.857671 3.020192 3.732160 3.643478 5.203950 4.754961 4.691177 2.512572 4.046434 3.874178 6.572429 1.522392 0.000000 7.620678 3.270335 1.395278 1.257158 3.949030 4.823690 4.763312 6.743385 6.154012 6.108421 2.555790 4.743716 4.617414 8.240063 1.495054 2.511095 0.000000 5.087369 5.534802 7.589564 7.545647 3.432668 3.936532 2.166560 2.164390 3.405587 1.096139 4.679508 5.451741 2.730705 2.721504 5.501575 5.429335 6.861844 0.000000 3.042930 4.067479 5.391887 6.727782 3.293973 2.168918 4.515143 4.219266 2.874410 4.849248 3.712856 1.105331 5.795422 5.320443 4.555484 5.116763 5.561063 5.922696 0.000000 3.035888 4.766549 5.369012 6.184617 3.301605 2.172550 4.533775 4.232374 2.879656 4.868105 3.722571 1.105660 5.820344 5.333961 4.113021 4.170667 5.201887 5.944856 1.772752 0.000000 4.280077 3.157872 3.753728 4.981503 2.667280 2.176009 4.091693 4.673555 3.474306 4.872941 2.449133 1.100360 5.097877 6.034399 2.955093 3.629883 3.839940 5.950016 1.786593 1.790557 0.000000 6.809351 3.987507 5.024557 4.417450 2.901679 4.256525 2.182659 4.520584 4.861890 3.275443 2.929030 5.362117 1.105815 5.765449 3.090369 3.190707 4.038920 3.495494 6.173215 5.935513 5.196186 0.000000 6.773448 4.701442 6.461301 6.151782 3.478387 4.660168 2.172633 4.049109 4.832598 2.631747 4.028916 6.020543 1.102733 5.006699 4.618588 4.778964 5.659774 2.355203 6.639716 6.673377 6.098828 1.786186 0.000000 6.789724 3.085465 5.006672 5.127171 2.879479 4.229243 2.176794 4.518796 4.846047 3.281646 2.888126 5.319876 1.105765 5.769493 3.630693 4.337407 4.460263 3.514114 5.868934 6.152346 5.147069 1.774450 1.787743 0.000000 3.087074 7.434255 9.238746 9.390702 4.891513 4.256980 4.516184 2.175301 2.908165 3.281700 6.360719 5.350282 5.770935 1.105648 7.111525 6.719325 8.605410 3.497951 5.596946 5.320093 6.304812 6.310701 5.736799 6.556780 0.000000 3.080223 7.006747 9.247032 9.756514 4.890882 4.252138 4.513513 2.174673 2.904577 3.280286 6.355981 5.337873 5.764780 1.105673 7.376010 7.344981 8.825317 3.496219 5.293212 5.592554 6.292128 6.550919 5.723173 6.308285 1.771897 0.000000 4.307657 7.179049 9.302560 9.425111 4.862934 4.665684 4.039005 2.167227 3.477531 2.628196 6.322688 6.021195 5.000959 1.102598 7.197997 6.979428 8.658041 2.339476 6.262504 6.280362 6.840274 5.717347 4.690795 5.729446 1.790514 1.790287 0.000000 5.439914 4.479027 4.569434 3.916485 2.548042 3.149206 2.990949 4.262669 3.934351 3.818641 2.637420 3.763761 3.484781 5.563930 2.185968 1.100140 3.469880 4.552961 4.838704 3.836993 3.652774 2.957646 4.280139 4.166358 5.665407 6.389721 5.961352 0.000000 6.343779 4.880829 3.871132 3.063674 3.744154 4.125504 4.561191 5.801644 5.158329 5.505286 3.221822 4.087335 4.948375 7.121950 2.171164 1.106155 2.817669 6.308187 5.164536 3.968051 3.626975 4.295134 5.853887 5.392274 7.138610 7.863297 7.635969 1.790616 0.000000 7.201430 4.851341 4.071117 2.581850 3.823484 4.711328 4.145210 5.909000 5.652515 5.207420 3.252565 5.134377 4.000160 7.225790 2.159452 1.104342 2.704542 5.777421 6.194787 5.268231 4.691273 3.080599 4.790707 4.478850 7.380160 8.071597 7.497270 1.801764 1.773458 0.000000 8.853570 3.790849 0.996436 2.372989 5.421661 6.148811 6.341524 8.273795 7.551644 7.703332 3.941576 5.746972 6.166097 9.786755 3.282919 4.413587 1.955611 8.485392 6.318761 6.272614 4.684238 5.725392 7.208104 5.735126 10.214245 10.237383 10.259560 5.364104 4.497284 4.606437 0.000000 0.5912165 0.1716620 0.1563415 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8911 NPrTT= 44043 LenC2= 8183 LenP2D= 26528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.58D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 201 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1126.30619052944 -1126.33085004050 -0.024659511064 -1126.58555568406 -0.254705643560 -1125.20845447935 1.377101204710 -1126.55333122900 -1.344876749652 -1126.71475041686 -0.161419187853 -1126.71593490233 -0.001184485472 -1126.71636459629 -0.000429693959 -1126.71639612427 -0.000031527984 -1126.71639791020 -0.000001785926 -1126.71639816559 -0.000000255389 -1126.71639822986 -0.000000064276 -1126.71639823496 -0.000000005097 -1126.71639823563 -0.000000000675 -1126.71639823572 -0.000000000089 -1126.71639823575 -0.000000000031 -1126.71639823575 0.000000000001 -1126.71639824 17 1.114284049678e+03 -5.250819217492e+03 1.705322360482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387151. IVT= 149643 IEndB= 149643 NGot= 939524096 MDV= 707636298 LenX= 707636298 LenY= 707593008 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.99045261e-01 -1.33690240e-01 2.93666668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012409534 0.017290852 0.001147771 0.007504507 -0.003650013 -0.050910607 0.000793497 0.026777316 -0.013211870 0.044161157 -0.045738520 0.033086689 -0.007893525 -0.002792489 0.004856019 0.001817480 0.003909151 0.000629350 0.000904470 -0.003749834 0.000370354 -0.007529163 -0.001701990 0.001521456 0.007874121 -0.012395168 -0.001246240 0.001614651 0.000598117 -0.000843261 -0.008733575 0.001868635 0.020106513 0.009398551 0.014869971 -0.003108708 0.009174597 -0.011197713 -0.001578847 -0.014774912 -0.001440465 0.001606792 0.009781659 -0.001228713 0.012184531 -0.008030801 -0.004943901 0.013279257 -0.030666992 0.030001647 -0.024275521 -0.002142909 -0.003480428 0.000369982 -0.002362915 0.001253890 -0.000403351 -0.001968617 0.001956047 0.001982700 0.001087299 -0.003387941 0.000414281 0.002931025 -0.000224664 0.001507296 -0.004095944 -0.001613007 0.000614762 0.002101216 -0.000103498 -0.001399732 -0.001300490 0.002083969 0.001538115 -0.001654967 0.001982048 -0.001093459 0.002053242 -0.004310822 -0.000184172 -0.001804760 0.000145895 -0.001118025 0.002004962 0.003421017 0.001778933 0.002848759 -0.000519215 0.000168193 -0.000682092 -0.003680172 0.002210799 0.050910607 0.012229826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.73405225394 -1126.73406494232 -0.000012688387 -1126.73406493375 0.000000008578 -1126.73406500813 -0.000000074386 -1126.73406503455 -0.000000026418 -1126.73406504179 -0.000000007244 -1126.73406504210 -0.000000000302 -1126.73406504215 -0.000000000049 -1126.73406504213 0.000000000011 -1126.73406504 9 1.113264741144e+03 -5.200875296411e+03 1.680942301826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387151. IVT= 149643 IEndB= 149643 NGot= 939524096 MDV= 707636298 LenX= 707636298 LenY= 707593008 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706657 -18.816149 -18.772211 -10.047208 -9.987966 -9.962971 -9.950628 -9.941336 -9.937900 -9.935831 -9.933363 -9.916068 -9.906439 -9.902298 -9.900457 -9.897995 -9.185486 -7.011223 -6.998228 -6.996674 -1.023920 -0.941008 -0.823395 -0.797411 -0.756027 -0.737305 -0.727656 -0.708631 -0.651247 -0.646464 -0.629773 -0.621050 -0.592958 -0.541262 -0.530767 -0.505944 -0.464973 -0.458734 -0.436639 -0.418833 -0.414336 -0.399344 -0.394478 -0.383548 -0.377929 -0.375440 -0.371667 -0.370489 -0.366167 -0.361676 -0.361119 -0.351023 -0.340780 -0.335073 -0.322935 -0.315238 -0.314357 -0.301841 -0.285378 -0.276366 -0.263335 -0.255275 -0.242750 -0.233934 -0.227341 -0.217273 -0.096282 -0.067505 -0.049410 -0.048655 -0.013928 -0.000686 0.031773 0.038185 0.042589 0.047855 0.080434 0.083312 0.094990 0.104036 0.110130 0.126823 0.131392 0.132975 0.143554 0.145891 0.152646 0.154999 0.158635 0.164908 0.169253 0.171064 0.180521 0.187209 0.189437 0.204958 0.210685 0.224553 0.228999 0.233404 0.240552 0.255239 0.259616 0.266061 0.279044 0.279434 0.290886 0.294481 0.307812 0.312292 0.315909 0.320090 0.338643 0.344489 0.350376 0.365863 0.375137 0.385556 0.392001 0.395470 0.399282 0.414300 0.422774 0.424398 0.436047 0.438303 0.450370 0.459643 0.460970 0.467684 0.471280 0.479998 0.490068 0.500685 0.527368 0.530949 0.537427 0.543256 0.578037 0.587306 0.592544 0.611662 0.623961 0.626964 0.643359 0.696609 0.709820 0.733189 0.747411 0.749092 0.754488 0.790970 0.808070 0.820378 0.834304 0.843304 0.856944 0.892059 0.899600 0.931409 0.941551 0.974231 0.989217 1.016814 1.048034 1.055979 1.063002 1.072229 1.087201 1.094821 1.101081 1.111837 1.131343 1.149784 1.164640 1.177473 1.187604 1.219917 1.226996 1.273749 1.302299 1.325588 1.338990 1.377283 1.555640 1.691417 5.894418 5.914769 5.933930 8.073239 8.871082 22.272638 22.442479 22.526962 22.568407 22.591826 22.612479 22.627411 22.636921 22.643256 22.691188 22.701460 22.718093 22.820161 41.443039 41.531159 217.774728 137.016804 29.115930 29.117167 15.956700 15.955575 15.955456 15.955072 15.954862 15.955280 15.953262 15.954965 15.953540 15.955561 15.955490 15.955350 15.955071 21.398430 20.479410 20.496811 20.498403 2.505574 2.847877 1.619940 1.785592 1.158159 2.184083 1.540435 1.257673 1.672838 1.364256 1.588707 1.498617 1.801767 1.616133 1.495332 1.642554 1.422795 1.163023 1.613512 2.253057 1.345336 1.479511 0.993418 1.266243 1.037939 1.012442 1.248874 1.203437 1.091058 1.078446 1.584168 1.535547 1.861889 1.308598 1.477609 1.290983 1.269272 1.820664 2.180549 1.122606 2.206786 0.861421 2.325823 1.798913 1.465609 1.194164 2.003688 1.891093 1.451139 1.483690 2.240965 2.075901 0.418569 1.576009 0.290933 0.362730 1.675232 1.040143 1.130886 1.205959 1.163723 1.468096 1.207235 1.355860 1.358941 1.074878 1.036429 1.192754 1.110021 1.002625 1.136955 1.119178 1.275695 1.381399 1.454507 1.172369 1.801059 1.385957 1.211557 1.350477 1.125205 1.171840 1.337706 1.425356 1.491629 1.693070 1.584810 1.772424 1.719483 1.496472 1.384150 1.507434 1.695018 1.834235 2.110530 2.084892 1.808069 2.482884 1.977390 2.001314 1.659609 2.188714 2.014833 1.762779 1.705648 2.116554 1.552323 2.892304 1.668458 1.772147 2.096206 1.909515 1.844153 2.138498 2.180223 2.751189 1.949710 1.868794 2.261371 2.618729 2.698446 2.565159 2.511758 3.206667 2.549294 3.002180 2.352405 2.246393 2.574110 2.488641 2.526339 2.577216 2.256418 2.734049 2.659382 2.922225 2.666457 2.979031 2.971212 3.035217 3.041125 2.902670 2.970485 3.016606 2.914880 2.655444 2.797313 2.838835 2.756543 2.683964 2.806915 2.665050 2.769258 2.750370 2.881111 2.933448 3.100322 2.709187 3.030780 2.658756 2.915144 3.150924 2.761568 2.986203 4.824276 5.215034 16.513768 16.580245 16.515503 3.691135 34.731504 57.408811 57.408264 57.393435 57.410985 57.414495 57.399165 57.390760 57.391318 57.394779 57.390867 57.392607 57.398324 57.387248 105.855521 105.842017 561.995745 1.113264741144D+03 PT3380.600S 2017-12-20T19:20:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.017670 0.030814 -0.404194 -0.192586 0.219422 0.435016 0.411770 0.641225 -0.611187 -0.725871 -0.471825 -0.865526 -0.847856 -0.861922 0.348130 -0.824859 0.060336 0.257049 0.259948 0.252115 0.269258 0.244835 0.236704 0.246029 0.252863 0.254355 0.236147 0.251013 0.242326 0.257220 0.381581 0.00000 -9.96297 -9.95063 -9.94134 -9.93790 -9.93583 -9.93336 -9.91607 -9.90644 -9.90230 -9.90046 -9.89800 -9.18549 -7.01122 -6.99823 -6.99667 -1.02392 -0.94101 -0.82340 -0.79741 -0.75603 -0.73731 -0.72766 -0.70863 -0.65125 -0.64646 -0.62977 -0.62105 -0.59296 -0.54126 -0.53077 -0.50594 -0.46497 -0.45873 -0.43664 -0.41883 -0.41434 -0.39934 -0.39448 -0.38355 -0.37793 -0.37544 -0.37167 -0.37049 -0.36617 -0.36168 -0.36112 -0.35102 -0.34078 -0.33507 -0.32293 -0.31524 -0.31436 -0.30184 -0.28538 -0.27637 -0.26333 -0.25528 -0.24275 -0.23393 -0.22734 -0.21727 -0.09628 -0.06751 -0.04941 -0.04865 -0.01393 -0.00069 0.03177 0.03819 0.04259 0.04785 0.08043 0.08331 0.09499 0.10404 0.11013 0.12682 0.13139 0.13297 0.14355 0.14589 0.15265 0.15500 0.15863 0.16491 0.16925 0.17106 0.18052 0.18721 0.18944 0.20496 0.21068 0.22455 0.22900 0.23340 0.24055 0.25524 0.25962 0.26606 0.27904 0.27943 0.29089 0.29448 0.30781 0.31229 0.31591 0.32009 0.33864 0.34449 0.35038 0.36586 0.37514 0.38556 0.39200 0.39547 0.39928 0.41430 0.42277 0.42440 0.43605 0.43830 0.45037 0.45964 0.46097 0.46768 0.47128 0.48000 0.49007 0.50069 0.52737 0.53095 0.53743 0.54326 0.57804 0.58731 0.59254 0.61166 0.62396 0.62696 0.64336 0.69661 0.70982 0.73319 0.74741 0.74909 0.75449 0.79097 0.80807 0.82038 0.83430 0.84330 0.85694 0.89206 0.89960 0.93141 0.94155 0.97423 0.98922 1.01681 1.04803 1.05598 1.06300 1.07223 1.08720 1.09482 1.10108 1.11184 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0.14957 0.09130 1.30446 0.07744 0.07186 0.09504 0.01447 0.00880 0.07304 -0.07250 0.59388 -0.10408 0.32626 -0.35238 -0.05806 -0.16780 0.05280 -0.04288 0.15815 0.00314 -0.06973 0.13857 0.09039 0.17324 -0.40431 -0.26272 -0.38906 0.14944 0.05167 -0.26516 -0.16420 -0.21637 -0.02253 -0.23738 0.18469 -0.00390 0.18741 0.03703 0.09145 -0.14800 -0.04056 -0.25727 -0.27140 -0.57204 -0.24838 0.38676 -0.21740 0.22049 -0.25742 0.10519 0.10237 0.13657 0.13475 -0.10914 -0.12842 0.20861 0.15954 0.11546 0.06937 0.31113 -0.07436 0.11386 -0.06219 -0.11307 -0.02093 0.09378 0.05241 -0.10846 -0.12389 -0.02566 -0.04034 -0.05469 -0.05481 -0.13675 0.23095 -0.19791 -0.36629 -0.49402 0.21805 -0.42711 0.69031 0.37197 0.39131 -0.42211 -1.11458 -0.39276 0.34560 -0.31594 0.41632 0.10706 -0.79124 0.96433 -0.42625 0.00669 -0.02422 -0.29219 -0.24144 -0.40338 -0.09064 0.04821 0.30970 0.01784 0.07560 0.22792 -0.04267 -0.13184 0.01636 -0.26922 0.31262 0.10066 -0.07040 0.03151 0.05657 -0.19462 -0.34152 -0.02416 -0.00523 0.00719 -0.04790 -0.02774 -0.01549 0.04141 -0.06991 0.02268 0.01114 -0.03725 0.00276 -0.00855 0.00419 -0.00297 0.00544 0.04306 -0.00467 -0.01186 -0.00419 -0.00654 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21364 0.78439 1.21715 1.10162 1.34347 0.39968 0.31246 0.55957 0.02688 0.01974 0.02656 0.74385 1.22398 0.97517 1.00946 1.09210 0.92922 1.80309 1.80140 1.78250 0.22710 0.22781 0.22919 0.92985 0.90140 0.66195 0.93023 0.95937 0.59001 1.13239 0.85933 0.95770 0.88749 1.07292 1.20678 1.16063 0.28534 0.45342 0.38017 1.13255 0.85915 0.97688 0.85865 1.18876 1.06188 1.11967 0.32601 0.36940 0.34733 1.17431 0.81379 0.74430 0.46505 0.86964 0.91684 0.82562 -0.17444 -0.06027 0.23008 1.17441 0.81381 0.75521 0.40516 0.89521 0.91269 0.76464 -0.25404 -0.05362 0.17959 1.17441 0.81385 0.75673 0.40111 0.91566 0.90036 0.75528 -0.09943 -0.19857 0.19149 1.17441 0.81393 0.75963 0.36755 0.91340 0.90302 0.75984 -0.07814 -0.37158 0.17531 1.17450 0.81377 0.73364 0.80825 0.86803 0.80970 0.85148 0.14082 0.06412 0.29220 1.17437 0.81395 0.74945 0.57219 0.91229 0.92343 0.78549 0.23082 0.25775 0.26239 1.17457 0.81365 0.73591 0.82587 0.92523 0.80182 0.76547 0.10302 0.28668 -0.01740 1.17417 0.81424 0.71991 0.75312 0.93732 0.87156 0.93134 0.25149 0.15983 0.22026 1.17417 0.81426 0.72052 0.74939 0.92095 0.88504 0.93229 0.22758 0.17880 0.22773 1.17418 0.81428 0.72186 0.74482 0.86596 0.93868 0.93177 0.14058 0.26752 0.23307 1.17438 0.81397 0.75165 0.40326 0.87421 0.80438 0.90661 -0.06250 0.20949 -0.18575 1.17419 0.81427 0.72186 0.75368 0.94808 0.93554 0.84773 0.21877 0.22720 0.14921 1.17463 0.81384 0.80407 0.25836 0.91955 0.74869 0.77188 0.15077 0.14556 0.11467 0.51612 0.23615 0.50540 0.23349 0.50596 0.24245 0.51084 0.23075 0.50781 0.24703 0.51225 0.25569 0.50605 0.24593 0.50561 0.24083 0.50544 0.23928 0.51242 0.25637 0.50926 0.24255 0.50660 0.25244 0.50382 0.23602 0.47199 0.14358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.005153 -0.017690 -0.396163 -0.240278 0.195093 0.406938 0.389102 0.582623 -0.556505 -0.682114 -0.414807 -0.833227 -0.830721 -0.832706 0.310307 -0.790532 0.097973 0.247732 0.261107 0.251591 0.258406 0.245158 0.232060 0.248024 0.253558 0.255273 0.231216 0.248198 0.240956 0.260156 0.384428 0.00000 -4.42067999e-01 -3.99865690e-01 2.06354248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1236 -1.0164 0.5245 1.6033 -116.0466 -111.2379 -120.4640 10.3414 -6.0531 0.9302 -0.1304 4.6783 -4.5478 10.3414 -6.0531 0.9302 67.1944 -79.7833 23.4102 24.7313 -14.3002 -35.1932 23.3795 -20.8734 6.9654 6.0378 -5004.6326 -1490.2419 -804.0922 475.4770 -221.7291 242.8313 9.1258 63.4622 11.4893 -1110.4999 -1064.0442 -397.1274 5.4690 24.7030 76.9445 0 -1126.734065 6.532E-9 1.859E-5 -0.0969827,3.4781722,-3.3811895,7.6886122,-4.5003438,0.691608 C01 [X(C13H14Br1Cl1O2)] -0.442068 -0.3998657 0.2063542 @ 0.000006446 0.000014966 -0.000000638 -0.000000424 0.000001209 -0.000054816 0.000003727 -0.000033050 0.000036626 -0.000002374 -0.000008460 -0.000003913 0.000045271 0.000008361 -0.000048214 -0.000031781 0.000022530 0.000006038 -0.000015092 -0.000004505 0.000002751 -0.000015051 0.000013359 0.000007252 0.000030355 -0.000009453 0.000009091 0.000001461 -0.000009525 0.000019090 -0.000060975 -0.000005871 0.000082853 -0.000003967 -0.000018227 0.000010061 -0.000008698 0.000005604 -0.000013043 0.000016184 0.000003474 0.000006370 0.000043230 -0.000015773 -0.000009907 0.000006341 -0.000004690 -0.000019562 0.000004738 0.000016297 -0.000043711 -0.000002314 0.000005529 0.000003262 0.000007066 0.000002231 -0.000008971 0.000002672 0.000003624 -0.000006671 0.000004001 -0.000000605 -0.000002295 -0.000009164 -0.000009664 0.000015933 -0.000004391 -0.000001802 -0.000005352 0.000001831 0.000001799 0.000011718 -0.000001312 0.000008479 0.000004828 -0.000003832 0.000005503 0.000005273 -0.000004797 0.000008337 0.000008813 -0.000000836 -0.000001961 0.000002984 -0.000006591 0.000004424 -0.000001434 0.000002949 0.000004476 -0.000002800 -0.000004672 -0.000006618 -0.000011616 303.49489999999986 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000231995 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.49489999999986 0 1 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25719.inp" -scrdir="/scratch/" chk=000231995-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 000231995 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 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000044 0.044537 0.012311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.401260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.9341865389 207 471 207 66 66 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.49489999999986 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277431 0.000000 7.876944 2.952179 0.000000 8.623105 4.429491 2.314989 0.000000 4.257005 2.764504 4.450205 4.934476 0.000000 2.927947 3.575644 5.155322 5.865894 1.429320 0.000000 4.793890 3.543357 5.430595 5.565430 1.427218 2.487948 0.000000 2.923000 5.301054 7.295456 7.619385 2.859422 2.498491 2.482755 0.000000 1.976180 4.770322 6.558250 7.130803 2.431504 1.418191 2.817725 1.416158 0.000000 4.238054 4.748432 6.769646 6.893059 2.439704 2.840403 1.411261 1.417868 2.412547 0.000000 5.449147 1.846329 2.981221 3.646757 1.490695 2.525526 2.515854 4.350011 3.804176 3.801566 0.000000 3.180145 3.762980 4.795306 5.847863 2.565085 1.515354 3.879582 3.883066 2.560906 4.355645 2.952270 0.000000 6.311097 3.706021 5.388121 5.207231 2.565861 3.882499 1.517417 3.863247 4.334999 2.540325 2.938751 5.129956 0.000000 3.206739 6.748845 8.807340 9.081215 4.373068 3.894374 3.858450 1.513874 2.575953 2.542613 5.863523 5.134492 5.078626 0.000000 6.268980 2.827589 2.436960 2.427291 2.544532 3.450714 3.408172 5.273634 4.720481 4.692607 1.366220 3.635395 3.552651 6.761625 0.000000 6.221159 4.248204 3.707324 2.857671 3.020193 3.732160 3.643478 5.203950 4.754961 4.691177 2.512573 4.046434 3.874178 6.572429 1.522392 0.000000 7.620678 3.270334 1.395277 1.257158 3.949031 4.823689 4.763312 6.743385 6.154012 6.108421 2.555790 4.743716 4.617414 8.240063 1.495055 2.511095 0.000000 5.087369 5.534801 7.589564 7.545648 3.432668 3.936533 2.166561 2.164390 3.405587 1.096139 4.679508 5.451741 2.730706 2.721504 5.501575 5.429335 6.861844 0.000000 3.042931 4.067479 5.391887 6.727782 3.293973 2.168918 4.515143 4.219267 2.874410 4.849248 3.712856 1.105331 5.795423 5.320443 4.555484 5.116763 5.561063 5.922697 0.000000 3.035888 4.766549 5.369012 6.184617 3.301604 2.172550 4.533775 4.232374 2.879655 4.868104 3.722571 1.105660 5.820344 5.333961 4.113020 4.170667 5.201886 5.944855 1.772753 0.000000 4.280078 3.157872 3.753728 4.981503 2.667280 2.176009 4.091694 4.673556 3.474306 4.872942 2.449133 1.100360 5.097878 6.034400 2.955093 3.629883 3.839940 5.950017 1.786593 1.790556 0.000000 6.809351 3.987507 5.024557 4.417451 2.901679 4.256524 2.182659 4.520584 4.861889 3.275443 2.929031 5.362117 1.105815 5.765449 3.090369 3.190708 4.038920 3.495493 6.173215 5.935513 5.196186 0.000000 6.773447 4.701442 6.461301 6.151782 3.478387 4.660167 2.172633 4.049109 4.832598 2.631747 4.028916 6.020542 1.102733 5.006699 4.618588 4.778964 5.659774 2.355202 6.639716 6.673376 6.098828 1.786186 0.000000 6.789724 3.085465 5.006671 5.127171 2.879479 4.229242 2.176794 4.518796 4.846046 3.281646 2.888126 5.319875 1.105765 5.769493 3.630692 4.337407 4.460263 3.514114 5.868934 6.152346 5.147070 1.774450 1.787743 0.000000 3.087073 7.434255 9.238746 9.390703 4.891513 4.256981 4.516185 2.175301 2.908165 3.281700 6.360720 5.350281 5.770936 1.105649 7.111525 6.719326 8.605411 3.497952 5.596947 5.320093 6.304813 6.310701 5.736799 6.556780 0.000000 3.080222 7.006746 9.247032 9.756514 4.890881 4.252138 4.513514 2.174673 2.904577 3.280286 6.355981 5.337872 5.764780 1.105673 7.376010 7.344981 8.825317 3.496219 5.293212 5.592554 6.292129 6.550918 5.723172 6.308285 1.771897 0.000000 4.307657 7.179049 9.302561 9.425112 4.862934 4.665685 4.039005 2.167228 3.477532 2.628196 6.322689 6.021195 5.000960 1.102598 7.197997 6.979429 8.658042 2.339477 6.262505 6.280362 6.840275 5.717347 4.690795 5.729446 1.790514 1.790287 0.000000 5.439913 4.479026 4.569433 3.916485 2.548042 3.149205 2.990948 4.262669 3.934351 3.818641 2.637420 3.763761 3.484781 5.563930 2.185967 1.100140 3.469880 4.552961 4.838703 3.836992 3.652774 2.957645 4.280139 4.166357 5.665407 6.389721 5.961352 0.000000 6.343780 4.880828 3.871132 3.063674 3.744154 4.125504 4.561191 5.801644 5.158329 5.505286 3.221822 4.087335 4.948375 7.121950 2.171163 1.106154 2.817669 6.308187 5.164536 3.968050 3.626975 4.295133 5.853886 5.392273 7.138611 7.863297 7.635970 1.790616 0.000000 7.201430 4.851341 4.071117 2.581851 3.823485 4.711328 4.145210 5.909000 5.652515 5.207420 3.252566 5.134378 4.000161 7.225790 2.159452 1.104342 2.704542 5.777421 6.194787 5.268231 4.691273 3.080599 4.790707 4.478850 7.380161 8.071596 7.497271 1.801765 1.773457 0.000000 8.853570 3.790850 0.996436 2.372989 5.421661 6.148811 6.341524 8.273795 7.551644 7.703332 3.941576 5.746972 6.166097 9.786755 3.282919 4.413587 1.955611 8.485392 6.318761 6.272613 4.684237 5.725393 7.208104 5.735126 10.214245 10.237383 10.259561 5.364103 4.497284 4.606437 0.000000 C13H14BrClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.49489999999986 AuxInfo=1/0/N:13,14,12,16,10,7,8,6,15,5,9,11,17,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31BrClOO1C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1s6s8;s7s8;s2s5;s6;s7;s8;s11;s15;s3s4s15;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5912166 0.1716620 0.1563415 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= 8911 NPrTT= 44043 LenC2= 8183 LenP2D= 26528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.58D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 201 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1126.34250108919 -1126.27708212941 0.065418959775 -1126.52330482797 -0.246222698559 -1125.75345593101 0.769848896960 -1126.67611620652 -0.922660275509 -1126.72875747580 -0.052641269285 -1126.73357563080 -0.004818154996 -1126.73386968838 -0.000294057581 -1126.73400610574 -0.000136417356 -1126.73401390301 -0.000007797277 -1126.73401440981 -0.000000506793 -1126.73401454537 -0.000000135560 -1126.73401456264 -0.000000017270 -1126.73401456459 -0.000000001957 -1126.73401456501 -0.000000000417 -1126.73401456508 -0.000000000067 -1126.73401456508 -0.000000000002 -1126.73401457 17 1.113264936021e+03 -5.200875678528e+03 1.680942541403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387491. IVT= 149983 IEndB= 149983 NGot= 939524096 MDV= 707635958 LenX= 707635958 LenY= 707592668 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523575 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236246898. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 9.69D-15 1.04D-09 XBig12= 4.30D+02 1.00D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.69D-15 1.04D-09 XBig12= 1.06D+02 1.81D+00. 93 vectors produced by pass 2 Test12= 9.69D-15 1.04D-09 XBig12= 4.51D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 9.69D-15 1.04D-09 XBig12= 5.16D-04 2.04D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.04D-09 XBig12= 5.67D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 9.69D-15 1.04D-09 XBig12= 1.22D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.04D-09 XBig12= 3.04D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.156 0.667 168.092 -3.684 -2.997 130.849 407.510 14.592 308.014 -21.015 -13.134 260.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2272.400S 2017-12-20T19:29:53.000+01:00 -100.70664 -18.81615 -18.77221 -10.04721 -9.98796 -9.96296 -9.95062 -9.94133 -9.93790 -9.93583 -9.93336 -9.91607 -9.90644 -9.90230 -9.90046 -9.89800 -9.18547 -7.01120 -6.99821 -6.99666 -1.02392 -0.94101 -0.82339 -0.79741 -0.75603 -0.73730 -0.72766 -0.70863 -0.65125 -0.64646 -0.62977 -0.62105 -0.59296 -0.54126 -0.53077 -0.50594 -0.46497 -0.45873 -0.43663 -0.41883 -0.41433 -0.39934 -0.39448 -0.38355 -0.37793 -0.37544 -0.37167 -0.37049 -0.36617 -0.36168 -0.36112 -0.35102 -0.34078 -0.33507 -0.32293 -0.31524 -0.31436 -0.30183 -0.28537 -0.27637 -0.26332 -0.25528 -0.24275 -0.23393 -0.22734 -0.21727 -0.09627 -0.06750 -0.04941 -0.04866 -0.01392 -0.00068 0.03179 0.03819 0.04256 0.04783 0.08043 0.08331 0.09499 0.10404 0.11013 0.12682 0.13139 0.13297 0.14355 0.14589 0.15264 0.15500 0.15863 0.16490 0.16925 0.17105 0.18054 0.18720 0.18944 0.20500 0.21069 0.22454 0.22902 0.23340 0.24055 0.25525 0.25961 0.26605 0.27906 0.27944 0.29088 0.29450 0.30780 0.31230 0.31594 0.32011 0.33865 0.34452 0.35040 0.36589 0.37516 0.38557 0.39201 0.39550 0.39931 0.41432 0.42280 0.42440 0.43613 0.43826 0.45038 0.45967 0.46101 0.46769 0.47130 0.48001 0.49009 0.50068 0.52740 0.53095 0.53743 0.54327 0.57805 0.58731 0.59255 0.61167 0.62396 0.62696 0.64337 0.69656 0.70983 0.73318 0.74744 0.74910 0.75451 0.79097 0.80805 0.82035 0.83432 0.84329 0.85696 0.89206 0.89960 0.93140 0.94155 0.97424 0.98921 1.01681 1.04805 1.05596 1.06302 1.07223 1.08721 1.09482 1.10108 1.11184 1.13134 1.14979 1.16464 1.17748 1.18759 1.21993 1.22700 1.27377 1.30229 1.32558 1.33897 1.37728 1.55563 1.69145 5.89443 5.91481 5.93397 8.07319 8.87110 22.27264 22.44248 22.52696 22.56841 22.59183 22.61248 22.62741 22.63692 22.64326 22.69119 22.70146 22.71810 22.82016 41.44304 41.53116 217.77475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.005225 -0.017742 -0.396157 -0.240294 0.195058 0.407149 0.388995 0.582548 -0.556426 -0.682100 -0.414698 -0.833288 -0.830762 -0.832695 0.310271 -0.790551 0.097980 0.247718 0.261117 0.251594 0.258447 0.245162 0.232064 0.248026 0.253563 0.255268 0.231219 0.248185 0.240971 0.260171 0.384429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl O O C C C C C C C C C C C C C -0.005225 -0.017742 -0.011728 -0.240294 0.195058 0.407149 0.388995 0.582548 -0.556426 -0.434382 -0.414698 -0.062130 -0.105509 -0.092644 0.310271 -0.041223 0.097980 0.00000 -3.60876259e-01 4.85549370e-01 -1.79133584e-01 2.45155589e+02 6.66604590e-01 1.68091503e+02 -3.68376693e+00 -2.99669155e+00 1.30849045e+02 -9.7819 -6.3945 -5.6070 -0.0012 -0.0006 0.0012 16.9238 22.4524 48.8940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8650 22.2596 48.8815 52.3668 77.9269 111.3639 119.4246 135.9496 142.0668 146.5334 159.0265 170.8431 188.6630 203.8862 214.5645 243.4921 283.8350 292.1453 295.3447 326.2376 338.5200 373.2646 403.8292 467.3491 501.0277 533.6469 542.3565 549.7429 570.3320 595.3067 601.0977 630.5137 655.7316 728.1557 737.7097 811.5812 845.2878 878.1854 943.1295 967.3675 1009.0724 1017.9332 1029.9200 1039.7618 1040.8679 1044.0440 1044.3681 1048.8872 1050.5514 1161.9058 1192.8682 1242.3576 1317.4346 1328.2523 1340.0200 1379.8930 1393.2467 1400.9199 1401.3243 1402.9222 1419.6275 1456.8951 1462.8481 1464.7453 1466.7459 1469.2158 1470.2979 1473.3274 1479.9989 1553.7047 1598.3057 1609.3854 1649.3627 2981.7542 2983.1109 2987.7591 2989.7300 3060.0129 3061.8946 3062.6790 3069.7690 3089.6446 3092.7489 3110.2992 3122.3485 3131.1200 3506.2519 11.6437 7.8768 4.7374 5.3689 3.0467 1.1765 4.2386 1.4329 1.2276 1.5683 1.1117 5.5375 4.5888 3.6474 5.2067 5.8353 4.5778 4.1177 2.8187 3.2858 3.3903 5.4333 4.9146 4.5701 3.9357 3.1512 5.3133 5.0295 4.0831 3.8593 1.4680 4.5797 4.9047 6.2504 4.2702 3.9644 5.3551 1.3084 2.5838 3.7174 2.6054 1.6583 1.9264 1.5582 1.4946 1.5415 1.6274 1.7688 1.8124 2.7710 2.9557 1.7075 6.5672 3.5498 7.0667 4.9174 1.2157 1.2123 1.2443 1.2171 2.3780 1.0572 1.0451 1.0517 1.0530 1.0719 1.0841 1.1991 1.2298 6.3872 6.5637 8.8721 7.9808 1.0372 1.0371 1.0384 1.0381 1.0970 1.0970 1.0971 1.0963 1.0994 1.0996 1.0980 1.0995 1.0914 1.0639 0.0020 0.0023 0.0067 0.0087 0.0109 0.0086 0.0356 0.0156 0.0146 0.0198 0.0166 0.0952 0.0962 0.0893 0.1412 0.2038 0.2173 0.2071 0.1449 0.2060 0.2289 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