Gaussian 09 GINC-KIMIK2070 CBGUSER 000261778 EM64L-G09RevD.01 8-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 301.50219999999985 0 1 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22339.inp" -scrdir="/scratch/" chk=000261778.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 000261778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 15 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.8965 1.7227 1.2014 1.3899 1.0096 1.0077 1.4722 1.4322 1.3841 1.4317 1.3854 1.5177 1.3702 1.503 1.3797 1.4024 1.0906 1.4325 1.0892 1.4093 1.088 1.4105 1.092 1.4095 1.3919 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 17 22 22 13 16 16 120.8861 118.5778 114.52 108.658 131.0713 120.2705 108.6205 130.8682 120.5113 108.8987 122.3935 128.7077 109.3809 121.4744 129.1447 127.2823 128.2758 104.4419 117.8119 121.5388 120.6494 117.7524 121.3775 120.8685 118.5394 121.3761 120.0846 116.932 121.771 121.2971 120.5589 120.0618 119.2969 120.7771 116.7452 122.4743 119.9577 119.7332 120.309 118.3011 119.1137 122.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 12 12 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 17 22 17 22 2 16 2 16 1 10 1 10 2 13 2 13 165.2483 -18.0747 14.0245 -169.2985 -0.0358 179.942 -179.9244 0.0534 0.0893 179.9839 179.9922 -0.1133 -179.9366 0.0715 0.1856 -179.8064 -0.0329 179.9813 179.9866 0.0008 -179.9811 -0.0183 -0.0055 179.9573 179.8403 -0.1055 -0.0456 -179.9914 0.0847 179.6259 179.9569 -0.5019 -179.8614 0.0837 0.123 -179.9319 0.0086 -179.9903 -179.9741 0.027 -179.5503 -0.2464 0.4417 179.7456 176.5659 -0.1363 -2.9777 -179.68 0.0006 179.9869 -179.9627 0.0237 179.9864 -0.0138 -0.0147 179.9851 2.8352 -176.4951 179.5541 0.2238 -179.9908 0.0094 0.0229 -179.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36140 LenC2= 6395 LenP2D= 21593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 2.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00834 0.00857 0.01465 0.01601 0.01677 0.01731 0.01758 0.01782 0.01829 0.01945 0.02015 0.02030 0.02079 0.02086 0.02100 0.02137 0.02179 0.02189 0.02206 0.02208 0.04462 0.14674 0.15997 0.16000 0.16003 0.16009 0.16022 0.16128 0.18159 0.20990 0.22472 0.23365 0.23923 0.24550 0.24686 0.24988 0.25000 0.25003 0.25026 0.25196 0.27642 0.28930 0.30750 0.32047 0.34589 0.34628 0.34781 0.34793 0.34950 0.35096 0.36264 0.38834 0.39699 0.41402 0.43339 0.44368 0.45819 0.46060 0.46654 0.46963 0.47039 0.47410 0.48341 0.49418 0.51138 0.90096 RFO step: Lambda=-1.40442400D-07. 1 2 0.00029746 0.00000018 0.00001160 0.00001160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.71662 3.44580 2.38285 2.61788 1.92301 1.91972 2.80189 2.69716 2.65425 2.70201 2.65843 2.84669 2.63492 2.84621 2.64989 2.66957 2.06698 2.70902 2.07111 2.68334 2.06905 2.67012 2.06695 2.70363 2.66650 2.06731 2.10530 2.10252 2.07536 1.89631 2.30504 2.08183 1.89106 2.30370 2.08843 1.90213 2.13607 2.24498 1.90348 2.13430 2.24540 2.22439 2.22700 1.83179 2.06643 2.12804 2.08872 2.08585 2.09918 2.09816 2.07579 2.12378 2.08362 2.03980 2.11354 2.12984 2.10488 2.13318 2.04513 2.06242 2.06971 2.15106 2.09361 2.10085 2.08873 2.07741 2.07132 2.13445 -3.14014 0.00070 0.00317 -3.13918 -0.00026 3.14135 3.14153 -0.00004 0.00023 -3.14140 -3.14153 0.00002 3.14159 0.00008 0.00021 -3.14129 0.00019 -3.14148 -3.14142 0.00009 3.14148 -0.00002 -0.00009 -3.14159 3.14135 -0.00011 -0.00020 3.14152 -0.00035 3.14115 3.14120 -0.00049 -3.14152 -0.00005 0.00016 -3.14156 -0.00004 -3.14156 3.14146 -0.00006 -3.14130 -0.00013 0.00021 3.14138 3.14130 0.00042 -0.00020 -3.14108 0.00004 -3.14156 3.14154 -0.00006 -3.14154 -0.00001 -0.00003 3.14150 0.00011 -3.14105 3.14098 -0.00018 3.14155 0.00002 -0.00004 -3.14157 0.00003 -0.00005 0.00003 -0.00005 -0.00002 -0.00004 0.00001 -0.00006 0.00006 -0.00004 0.00005 0.00002 0.00006 0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00020 -0.00014 0.00007 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00013 -0.00002 0.00006 0.00000 0.00007 0.00000 0.00008 -0.00001 0.00005 0.00000 0.00009 0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00011 -0.00018 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00007 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00006 -0.00001 -0.00006 0.00000 -0.00005 0.00004 0.00010 0.00000 -0.00010 0.00003 -0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00026 -0.00018 -0.00008 0.00000 0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00005 0.00009 0.00001 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00012 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00009 0.00008 -0.00016 -0.00008 -0.00010 0.00000 -0.00013 0.00011 -0.00014 0.00009 0.00000 0.00011 0.00010 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00005 -0.00005 0.00012 0.00005 -0.00025 0.00003 0.00022 -0.00003 0.00001 0.00002 0.00007 0.00009 -0.00016 0.00005 -0.00004 -0.00001 -0.00004 0.00009 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00009 -0.00011 0.00000 0.00016 -0.00016 0.00006 0.00008 -0.00015 0.00016 0.00014 -0.00030 0.00005 -0.00011 0.00006 0.00000 0.00007 -0.00007 0.00013 -0.00010 -0.00003 0.00005 0.00023 -0.00028 -0.00070 0.00009 -0.00189 -0.00109 0.00034 0.00026 0.00007 -0.00001 -0.00033 -0.00022 -0.00010 0.00001 0.00018 -0.00002 -0.00011 -0.00032 -0.00022 -0.00015 -0.00015 -0.00009 0.00016 0.00005 0.00008 -0.00004 0.00023 0.00019 0.00012 0.00008 0.00023 0.00022 0.00036 0.00035 -0.00002 0.00002 -0.00009 -0.00005 0.00004 -0.00004 0.00012 0.00003 -0.00034 -0.00002 -0.00014 0.00018 0.00040 -0.00035 0.00041 -0.00034 -0.00003 -0.00004 0.00008 0.00008 -0.00007 0.00001 0.00002 0.00009 -0.00019 -0.00051 0.00058 0.00026 0.00006 -0.00001 0.00006 -0.00001 0.00007 -0.00029 -0.00006 -0.00009 -0.00005 -0.00008 0.00002 -0.00014 0.00010 -0.00011 0.00007 0.00013 0.00010 0.00016 -0.00002 0.00008 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00008 0.00005 -0.00007 0.00011 0.00005 -0.00011 -0.00001 0.00012 -0.00002 0.00000 0.00002 0.00009 0.00005 -0.00014 0.00004 -0.00007 0.00002 -0.00004 0.00005 0.00000 0.00001 0.00006 -0.00007 0.00010 0.00002 -0.00012 0.00001 0.00016 -0.00017 0.00007 0.00004 -0.00011 0.00022 0.00014 -0.00035 0.00005 -0.00016 0.00010 0.00009 0.00007 -0.00017 0.00015 -0.00012 -0.00004 0.00007 0.00028 -0.00035 -0.00097 -0.00010 -0.00196 -0.00109 0.00038 0.00030 0.00009 0.00001 -0.00037 -0.00026 -0.00013 -0.00002 0.00019 -0.00002 -0.00012 -0.00033 -0.00024 -0.00018 -0.00016 -0.00010 0.00019 0.00006 0.00009 -0.00003 0.00026 0.00023 0.00014 0.00010 0.00026 0.00025 0.00039 0.00038 -0.00002 0.00001 -0.00009 -0.00005 0.00005 -0.00004 0.00012 0.00003 -0.00034 0.00002 -0.00014 0.00022 0.00049 -0.00034 0.00050 -0.00033 -0.00004 -0.00004 0.00008 0.00008 -0.00008 0.00001 0.00002 0.00010 -0.00027 -0.00063 0.00058 0.00021 0.00007 -0.00001 0.00007 -0.00001 3.71669 3.44551 2.38279 2.61779 1.92296 1.91964 2.80191 2.69703 2.65436 2.70190 2.65850 2.84682 2.63502 2.84637 2.64988 2.66965 2.06698 2.70907 2.07110 2.68332 2.06905 2.67019 2.06699 2.70356 2.66661 2.06736 2.10519 2.10251 2.07548 1.89629 2.30504 2.08185 1.89115 2.30375 2.08829 1.90217 2.13601 2.24500 1.90344 2.13435 2.24540 2.22440 2.22706 1.83172 2.06653 2.12807 2.08859 2.08586 2.09933 2.09799 2.07585 2.12383 2.08351 2.04001 2.11368 2.12949 2.10493 2.13303 2.04523 2.06251 2.06978 2.15089 2.09376 2.10073 2.08869 2.07748 2.07160 2.13410 -3.14111 0.00061 0.00120 -3.14027 0.00012 -3.14154 -3.14156 -0.00003 -0.00015 3.14153 3.14152 0.00001 -3.14140 0.00007 0.00009 3.14156 -0.00005 3.14153 -3.14158 -0.00001 -3.14152 0.00004 0.00000 3.14157 -3.14157 0.00011 -0.00007 -3.14156 -0.00009 3.14139 -3.14159 -0.00011 -3.14154 -0.00004 0.00007 3.14157 0.00001 3.14158 3.14158 -0.00003 3.14154 -0.00011 0.00007 -3.14158 -3.14140 0.00008 0.00030 -3.14141 0.00000 3.14158 -3.14157 0.00002 3.14157 -0.00001 -0.00001 -3.14158 -0.00015 3.14150 3.14156 0.00003 -3.14157 0.00000 0.00003 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000023 0.001775 0.000297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934446e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 15 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.9667 1.8234 1.261 1.3853 1.0176 1.0159 1.4827 1.4273 1.4046 1.4298 1.4068 1.5064 1.3943 1.5061 1.4023 1.4127 1.0938 1.4336 1.096 1.42 1.0949 1.413 1.0938 1.4307 1.4111 1.094 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 17 22 22 13 16 16 120.6249 120.4658 118.9093 108.6508 132.069 119.2802 108.3496 131.9924 119.658 108.984 122.3879 128.6281 109.0615 122.2864 128.6521 127.4482 127.5977 104.9541 118.3975 121.9279 119.6746 119.5104 120.274 120.2156 118.9339 121.6837 119.3824 116.8717 121.0972 122.0311 120.6005 122.2224 117.1772 118.1678 118.5854 123.2468 119.955 120.3697 119.6753 119.0269 118.6782 122.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 12 12 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 17 22 17 22 2 16 2 16 1 10 1 10 2 13 2 -179.9168 0.0402 0.1815 -179.8615 -0.0151 -180.0138 -180.0036 -0.0023 0.0131 180.0112 180.0034 0.0014 -180.0002 0.0046 0.0123 180.0171 0.0109 180.0065 -179.9902 0.0054 -180.0065 -0.0011 -0.0051 180.0003 -180.0137 -0.0064 -0.0116 -180.0043 -0.0201 179.9744 -180.0224 -0.028 -179.9957 -0.003 0.0091 180.0018 -0.0024 180.002 179.9923 -0.0034 180.0168 -0.0076 0.0121 -180.0123 -180.017 0.0238 -0.0115 -179.9706 0.002 180.0017 -180.0032 -0.0035 180.0029 -0.0008 -0.0015 -180.0052 0.0065 180.0311 179.965 -0.0105 -180.0027 0.001 -0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.50219999999985 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.924624 0.000000 7.055057 5.730007 0.000000 3.000472 9.966845 5.500799 0.000000 4.153862 5.937385 3.561037 4.193399 0.000000 5.477186 4.488949 3.559741 5.641556 1.472161 0.000000 4.655366 6.338318 2.440455 3.675953 1.432238 2.359587 0.000000 6.506747 3.959783 2.437057 6.050459 2.358588 1.431687 2.387496 0.000000 6.155243 5.297612 1.201397 5.047889 2.400603 2.395145 1.517718 1.502959 0.000000 2.878403 7.054123 4.817720 3.722866 1.384051 2.600036 2.442414 3.717331 3.714256 0.000000 4.176811 7.692022 3.104369 2.451184 2.455890 3.669692 1.370188 3.732724 2.604185 2.864226 0.000000 6.060715 4.004871 4.818600 6.758452 2.599155 1.385400 3.718870 2.446037 3.708929 3.287979 4.982346 0.000000 7.823639 2.694664 3.120716 7.418424 3.672822 2.452743 3.745194 1.379693 2.603942 4.983176 5.063652 2.855479 0.000000 2.826578 8.609130 4.511501 1.389857 2.805138 4.254193 2.399470 4.726962 3.864047 2.464949 1.432508 5.378412 6.104362 0.000000 1.896519 8.304004 5.173521 2.425110 2.386075 3.815344 2.760320 4.689391 4.259007 1.402354 2.452536 4.664343 6.039745 1.409525 0.000000 7.468955 2.690456 5.195426 8.021903 3.828987 2.402312 4.709625 2.785598 4.270467 4.674209 6.053397 1.409308 2.457957 6.633710 6.029804 0.000000 8.213929 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22.62548 22.66916 22.70954 22.72133 22.73822 22.78653 22.81780 31.48676 41.54737 217.78568 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71147 -18.77136 -14.02684 -9.99881 -9.97881 -9.96918 -9.96791 -9.93232 -9.93112 -9.93011 -9.92914 -9.92820 -9.92636 -9.92502 -9.92359 -9.92299 -9.19272 -7.01800 -7.00464 -7.00400 -0.99660 -0.87599 -0.84225 -0.81952 -0.79577 -0.77150 -0.72686 -0.71099 -0.69779 -0.65574 -0.62217 -0.58779 -0.56551 -0.54365 -0.52738 -0.49760 -0.48365 -0.46876 -0.44519 -0.43222 -0.42007 -0.41474 -0.41227 -0.40652 -0.40262 -0.38654 -0.37452 -0.36874 -0.36212 -0.34997 -0.33304 -0.32705 -0.32333 -0.29791 -0.28808 -0.27782 -0.27645 -0.25414 -0.24146 -0.23367 -0.21732 -0.18653 -0.11951 -0.07394 -0.04708 -0.04401 -0.01215 0.00881 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-0.04144 0.00198 -0.02905 0.00501 -0.03512 0.00226 -0.00270 -0.00891 -0.00580 -0.00990 0.00689 -0.01896 0.01653 -0.00656 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 N 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 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 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 N 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 1.21237 0.79519 1.12015 1.20045 1.35690 0.31105 0.37162 0.54702 0.01440 0.01655 0.02212 0.74381 1.22405 0.97438 1.00979 1.08785 0.92366 1.78323 1.80352 1.80229 0.22826 0.22683 0.22761 0.68229 0.93814 0.91494 0.52482 0.94572 0.96280 1.13244 0.85919 0.97597 0.83765 1.34432 1.10496 0.95682 0.38279 0.18393 0.33096 1.15907 0.83128 0.81918 0.76775 0.95736 0.99186 1.20184 0.17296 0.21308 0.55058 1.17426 0.81375 0.74967 0.42629 0.91346 0.92069 0.80612 -0.08515 -0.23664 0.22292 1.17432 0.81371 0.75532 0.43434 0.91646 0.93481 0.76962 -0.11927 -0.18878 0.21342 1.17431 0.81369 0.75026 0.46330 0.92678 0.91470 0.78359 -0.04724 -0.25392 0.23082 1.17430 0.81369 0.75085 0.45794 0.93010 0.90905 0.79049 -0.07779 -0.20913 0.23528 1.17453 0.81360 0.79223 0.30562 0.93284 0.88846 0.69062 0.43148 0.10772 0.16203 1.17431 0.81395 0.74936 0.53572 0.90777 0.96027 0.77679 0.05830 0.18171 0.21358 1.17427 0.81398 0.74478 0.59056 0.92201 0.94225 0.78694 0.17936 0.21677 0.23053 1.17431 0.81401 0.74932 0.54541 0.91976 0.95030 0.77177 0.07385 0.15735 0.23680 1.17433 0.81391 0.75030 0.57536 0.93608 0.94457 0.75388 0.07255 0.17947 0.19953 1.17438 0.81400 0.76603 0.28220 0.85279 0.92450 0.79846 -0.06662 -0.37902 0.16677 1.17436 0.81395 0.73317 0.73697 0.85538 0.85412 0.87706 0.15172 0.01909 0.29911 1.17437 0.81403 0.75468 0.50960 0.93113 0.92826 0.76168 0.04720 0.06268 0.22151 1.17436 0.81396 0.75270 0.60506 0.79558 0.96258 0.84324 -0.05792 0.01354 0.25668 0.51427 0.22521 0.51321 0.20639 0.51818 0.22819 0.50978 0.19356 0.51288 0.22979 0.49337 0.19674 0.50151 0.19219 -3.4847 1.6675 0.6359 3.9151 -100.8801 -111.2381 -117.4460 11.6918 -3.4347 -0.6276 8.9747 -1.3834 -7.5913 11.6918 -3.4347 -0.6276 -120.8600 -22.6148 3.4399 -2.1614 -59.3638 18.5700 13.1086 -26.0549 1.5896 3.2482 -6593.3089 -1511.4629 -133.3570 353.2357 -107.8344 300.6020 -0.8353 -19.9723 0.0765 -1280.4091 -1261.1388 -280.2000 -15.8701 -8.5702 64.4415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.50219999999985 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.136904 0.000000 7.180826 5.848050 0.000000 3.159529 10.147220 5.522519 0.000000 4.227507 6.084620 3.608229 4.250626 0.000000 5.551731 4.628380 3.611905 5.705893 1.482699 0.000000 4.741217 6.468433 2.483788 3.711059 1.427276 2.364116 0.000000 6.585289 4.085270 2.485138 6.091767 2.361711 1.429843 2.389282 0.000000 6.228743 5.417788 1.260951 5.059163 2.388557 2.391562 1.506402 1.506148 0.000000 2.913221 7.236947 4.872204 3.768929 1.404569 2.638547 2.443535 3.744135 3.715171 0.000000 4.263033 7.843195 3.144788 2.448683 2.472510 3.698883 1.394341 3.757926 2.614553 2.861500 0.000000 6.153883 4.120662 4.881129 6.862958 2.639770 1.406778 3.747814 2.452370 3.722177 3.364974 5.037933 0.000000 7.927649 2.796730 3.152775 7.476574 3.704301 2.480476 3.765873 1.402264 2.621663 5.042682 5.104731 2.875208 0.000000 2.933883 8.802664 4.561105 1.385321 2.865313 4.323316 2.443042 4.780149 3.889034 2.501741 1.433550 5.482279 6.177777 0.000000 1.966749 8.489296 5.222322 2.465691 2.419874 3.862041 2.774474 4.722442 4.264984 1.412677 2.444487 4.749581 6.101011 1.430702 0.000000 7.572757 2.790247 5.251970 8.124838 3.875489 2.434786 4.742588 2.801277 4.290701 4.758850 6.112400 1.419965 2.473457 6.739682 6.120890 0.000000 8.327535 1.823440 4.538597 8.368056 4.263358 2.805144 4.729872 2.398736 3.850627 5.421334 6.120282 2.451180 1.412965 7.010349 6.665868 1.411052 0.000000 2.987178 7.326174 5.792024 4.637665 2.189562 2.981456 3.451261 4.304422 4.577953 1.093800 3.954955 3.237891 5.461458 3.479769 2.173020 4.652737 5.566321 0.000000 5.133040 8.308577 2.964948 2.701466 3.461461 4.524953 2.164759 4.283055 2.896427 3.957320 1.095982 5.912570 5.515457 2.199459 3.448146 6.864983 6.681560 5.050875 0.000000 5.742316 4.967400 5.797008 6.959463 2.978691 2.189934 4.302478 3.458324 4.581170 3.233707 5.450520 1.094894 3.969902 5.619952 4.642108 2.177312 3.438375 2.755683 6.426651 0.000000 8.751958 2.954168 2.991209 7.966755 4.537262 3.472847 4.302872 2.178774 2.917774 5.922863 5.529314 3.968964 1.093780 6.745108 6.860180 3.469935 2.198226 6.440668 5.739391 5.063681 0.000000 8.210974 2.901292 6.337999 9.045411 4.805626 3.431135 5.779455 3.895006 5.383993 5.520870 7.129849 2.187193 3.454202 7.662554 6.920534 1.093975 2.171711 5.230400 7.920856 2.510269 4.362246 0.000000 2.669092 10.873788 6.494359 1.017615 4.846538 6.328254 4.534343 6.873011 5.950696 4.094870 3.374234 7.372476 8.272060 2.095453 2.687489 8.698929 9.069487 4.788913 3.716054 7.328092 8.831528 9.557702 0.000000 4.167220 10.497623 5.436142 1.015872 4.847670 6.237879 4.037882 6.412357 5.204817 4.590056 2.654434 7.487436 7.752468 2.092412 3.382921 8.672596 8.767482 5.531086 2.474207 7.696541 8.114797 9.644932 1.751294 0.000000 0.8164500 0.1343128 0.1153386 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 7140 NPrTT= 36140 LenC2= 6371 LenP2D= 21453. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 2.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1101.83291660538 -1101.86213353200 -0.029216926619 -1102.03048481300 -0.168351280999 -1102.02485918822 0.005625624782 -1102.09220699358 -0.067347805358 -1102.09543130046 -0.003224306883 -1102.09586691665 -0.000435616193 -1102.09596153145 -0.000094614803 -1102.09597033654 -0.000008805083 -1102.09597102888 -0.000000692346 -1102.09597112919 -0.000000100303 -1102.09597113221 -0.000000003025 -1102.09597113269 -0.000000000483 -1102.09597113280 -0.000000000109 -1102.09597113280 0.000000000008 -1102.09597113 15 1.089737361827e+03 -4.850699201925e+03 1.524999916301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 402653184 MDV= 227273243 LenX= 227273243 LenY= 227235553 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.37099573e+00 6.56048581e-01 2.50169888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015321895 0.022406171 0.000054228 0.047470081 -0.003378521 0.000145381 0.010585874 -0.088104788 0.000036582 0.002622550 -0.008451784 0.006088759 0.008914982 -0.013741160 -0.000136424 -0.008037502 -0.013350455 -0.000062327 0.020803583 0.008761474 0.000415169 -0.011935766 0.007162614 -0.000031799 -0.014957205 0.083114789 -0.000028947 -0.002616343 0.010204647 0.000533921 -0.016123067 0.001371179 0.000304190 0.002257547 0.008624534 -0.000008370 0.007959778 -0.003794210 0.000036609 -0.009778872 -0.013050857 -0.004413323 0.009184197 -0.004381343 0.000351220 -0.002742817 0.012995503 0.000006865 -0.023565231 -0.006335780 -0.000087389 -0.000781524 0.002581706 0.000059368 -0.001202709 -0.004073733 -0.000112136 -0.001078399 0.004618262 0.000027192 0.000541551 -0.001435458 0.000001134 0.002125443 0.000489141 0.000011570 -0.004314975 0.008969685 -0.001592260 -0.000009280 -0.011201616 -0.001599214 0.088104788 0.017205440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.11196692402 -1102.11208813193 -0.000121207910 -1102.11207721907 0.000010912861 -1102.11209074622 -0.000013527149 -1102.11209079784 -0.000000051622 -1102.11209097834 -0.000000180497 -1102.11209098399 -0.000000005654 -1102.11209098420 -0.000000000206 -1102.11209098424 -0.000000000041 -1102.11209098420 0.000000000044 -1102.11209098421 -0.000000000017 -1102.11209098 11 1.088854298559e+03 -4.817533462372e+03 1.508933066438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 402653184 MDV= 227273243 LenX= 227273243 LenY= 227235553 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708983 -18.771207 -14.034499 -10.002084 -9.987896 -9.978614 -9.978331 -9.940815 -9.938482 -9.937799 -9.936063 -9.933885 -9.933881 -9.933163 -9.931309 -9.930521 -9.187977 -7.013779 -7.000005 -6.999622 -0.962040 -0.874400 -0.832602 -0.809188 -0.786029 -0.763896 -0.727572 -0.709631 -0.697018 -0.659841 -0.622811 -0.590424 -0.567159 -0.545238 -0.528941 -0.502560 -0.484620 -0.468825 -0.444980 -0.430989 -0.420029 -0.415201 -0.409859 -0.401183 -0.400423 -0.382521 -0.370357 -0.366319 -0.350043 -0.349473 -0.333152 -0.328546 -0.318078 -0.296362 -0.285999 -0.277898 -0.275161 -0.253585 -0.242486 -0.237971 -0.217819 -0.190907 -0.128547 -0.078582 -0.064094 -0.053785 -0.021290 -0.018086 0.000616 0.018574 0.042283 0.042911 0.058738 0.086363 0.092250 0.097523 0.105587 0.112985 0.121618 0.132330 0.143407 0.152045 0.162457 0.170762 0.186403 0.195235 0.208267 0.230218 0.237372 0.243259 0.251478 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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 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21425 0.78799 1.13184 1.16912 1.35754 0.34062 0.37266 0.55672 0.01541 0.01678 0.02281 0.74383 1.22402 0.97469 1.01014 1.08935 0.92687 1.78179 1.80323 1.80247 0.22893 0.22720 0.22788 0.65656 0.93024 0.91376 0.56572 0.96404 0.97984 1.13255 0.85911 0.98001 0.86320 1.34372 1.06471 0.95018 0.40120 0.21066 0.34485 1.15902 0.83138 0.81222 0.76149 0.95661 0.98810 1.21269 0.18344 0.23703 0.54963 1.17428 0.81378 0.74826 0.44564 0.90447 0.91705 0.80621 -0.09423 -0.23438 0.22546 1.17435 0.81374 0.75428 0.45297 0.90980 0.92995 0.76593 -0.13147 -0.18584 0.21407 1.17432 0.81373 0.74969 0.47064 0.91990 0.91399 0.78550 -0.05422 -0.26570 0.23142 1.17432 0.81373 0.74949 0.47757 0.92016 0.90534 0.79184 -0.06789 -0.20891 0.23878 1.17460 0.81364 0.78990 0.34782 0.92502 0.87134 0.67895 0.44031 0.09412 0.17754 1.17434 0.81397 0.75020 0.54881 0.89758 0.95699 0.77163 0.05256 0.18517 0.21864 1.17429 0.81400 0.74433 0.59947 0.91148 0.93831 0.78542 0.19874 0.21593 0.23405 1.17435 0.81404 0.74936 0.55636 0.90903 0.94402 0.76815 0.07238 0.16048 0.24048 1.17436 0.81394 0.75179 0.58247 0.92266 0.94873 0.74832 0.07603 0.17591 0.20100 1.17440 0.81404 0.76576 0.29182 0.85687 0.91500 0.79465 -0.07568 -0.41480 0.17097 1.17446 0.81397 0.73455 0.74855 0.83544 0.83009 0.87013 0.18851 0.00996 0.29387 1.17441 0.81406 0.75652 0.52136 0.92531 0.92398 0.75450 0.04287 0.06099 0.22593 1.17449 0.81398 0.74869 0.64578 0.75166 0.94960 0.83236 -0.04292 -0.02554 0.25582 0.51212 0.22639 0.51021 0.21185 0.51450 0.23398 0.50767 0.19164 0.51099 0.23115 0.48681 0.18705 0.49307 0.18704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Cl O N C C C C C C C C C C C C C H H H H H H H 0.014269 -0.050550 -0.150185 -0.691619 0.293462 0.302225 0.260725 0.205569 -0.313239 -0.369900 -0.616028 -0.388652 -0.395209 0.706980 -0.499531 -0.199939 -0.103920 0.261496 0.277944 0.251515 0.300698 0.257862 0.326137 0.319892 0.00000 -1.62974408e+00 6.93700494e-01 1.66733654e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1424 1.7632 0.0004 4.5020 -101.6614 -111.6361 -118.2200 13.2448 -0.0101 -0.0080 8.8445 -1.1303 -7.7142 13.2448 -0.0101 -0.0080 -147.7804 -23.6670 -0.0141 -4.3626 -65.7578 0.0215 11.8675 -27.2430 -0.0143 0.0397 -6854.6877 -1561.3009 -134.4188 407.5628 -0.4239 328.4536 0.1800 -0.3139 0.2008 -1315.0048 -1308.1866 -291.0254 -0.1802 -0.1764 72.0159 0 -1102.112091 2.549E-9 4.455E-5 6.5756436,-0.8403592,-5.7352844,9.8472219,-0.0075259,-0.0059289 C01 [X(C13H7Br1Cl1N1O1)] -1.6297441 0.6937005 0.0001667 @ -0.000022388 0.000014215 0.000006574 -0.000054404 -0.000006759 0.000001673 0.000001256 -0.000032678 -0.000005217 -0.000016132 -0.000011755 0.000037133 0.000016528 -0.000086017 -0.000014911 -0.000046998 -0.000082852 0.000010619 0.000067331 0.000089100 0.000013044 0.000039455 0.000089631 -0.000006975 -0.000011780 -0.000019234 0.000005532 0.000004539 0.000013874 -0.000003971 -0.000007231 -0.000028112 0.000033778 0.000044101 0.000022143 0.000010089 -0.000113784 0.000024333 -0.000005808 -0.000019896 -0.000003456 -0.000067578 -0.000070769 -0.000025165 -0.000011250 -0.000105529 0.000005439 -0.000001912 0.000219046 -0.000036023 -0.000002037 -0.000014049 -0.000000964 0.000005574 -0.000021489 0.000005989 0.000007162 0.000011992 0.000006258 -0.000001705 0.000038740 0.000001108 0.000001583 0.000005034 0.000016650 -0.000000370 0.000032718 0.000005429 0.000014747 0.000023710 0.000038847 -0.000025772 301.50219999999985 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000261778 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.50219999999985 0 1 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22823.inp" -scrdir="/scratch/" chk=000261778-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 000261778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000056 0.004217 0.000971 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.929950e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.6340170512 193 443 193 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.50219999999985 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.136903 0.000000 7.180826 5.848050 0.000000 3.159529 10.147220 5.522519 0.000000 4.227506 6.084620 3.608229 4.250625 0.000000 5.551731 4.628379 3.611904 5.705893 1.482699 0.000000 4.741217 6.468433 2.483788 3.711058 1.427276 2.364117 0.000000 6.585289 4.085270 2.485138 6.091766 2.361712 1.429843 2.389282 0.000000 6.228743 5.417787 1.260951 5.059163 2.388557 2.391561 1.506403 1.506148 0.000000 2.913221 7.236946 4.872204 3.768929 1.404569 2.638548 2.443535 3.744135 3.715171 0.000000 4.263033 7.843195 3.144788 2.448682 2.472510 3.698883 1.394341 3.757926 2.614553 2.861500 0.000000 6.153883 4.120661 4.881129 6.862958 2.639771 1.406778 3.747815 2.452370 3.722177 3.364974 5.037934 0.000000 7.927648 2.796730 3.152774 7.476574 3.704301 2.480475 3.765873 1.402263 2.621662 5.042681 5.104730 2.875208 0.000000 2.933884 8.802663 4.561105 1.385321 2.865313 4.323316 2.443041 4.780149 3.889034 2.501741 1.433550 5.482280 6.177777 0.000000 1.966749 8.489296 5.222322 2.465691 2.419874 3.862042 2.774474 4.722443 4.264984 1.412677 2.444488 4.749581 6.101011 1.430702 0.000000 7.572757 2.790247 5.251970 8.124838 3.875490 2.434786 4.742589 2.801277 4.290701 4.758851 6.112400 1.419965 2.473457 6.739683 6.120891 0.000000 8.327534 1.823440 4.538597 8.368056 4.263358 2.805144 4.729872 2.398735 3.850626 5.421334 6.120282 2.451180 1.412965 7.010349 6.665868 1.411052 0.000000 2.987177 7.326174 5.792024 4.637664 2.189562 2.981457 3.451261 4.304422 4.577953 1.093800 3.954955 3.237891 5.461459 3.479768 2.173020 4.652738 5.566321 0.000000 5.133040 8.308577 2.964948 2.701466 3.461461 4.524954 2.164759 4.283055 2.896427 3.957321 1.095983 5.912571 5.515457 2.199459 3.448147 6.864984 6.681560 5.050875 0.000000 5.742316 4.967400 5.797007 6.959463 2.978691 2.189934 4.302478 3.458324 4.581170 3.233707 5.450520 1.094894 3.969902 5.619952 4.642108 2.177313 3.438376 2.755684 6.426651 0.000000 8.751958 2.954168 2.991209 7.966755 4.537262 3.472848 4.302873 2.178774 2.917774 5.922864 5.529314 3.968964 1.093781 6.745108 6.860181 3.469935 2.198226 6.440668 5.739392 5.063682 0.000000 8.210973 2.901292 6.337999 9.045411 4.805626 3.431135 5.779455 3.895005 5.383993 5.520869 7.129849 2.187193 3.454203 7.662554 6.920534 1.093974 2.171712 5.230400 7.920856 2.510269 4.362247 0.000000 2.669093 10.873788 6.494359 1.017615 4.846539 6.328255 4.534343 6.873012 5.950697 4.094870 3.374235 7.372477 8.272060 2.095453 2.687490 8.698930 9.069488 4.788914 3.716054 7.328093 8.831529 9.557702 0.000000 4.167221 10.497623 5.436143 1.015873 4.847670 6.237880 4.037882 6.412358 5.204818 4.590056 2.654434 7.487436 7.752468 2.092413 3.382922 8.672597 8.767482 5.531087 2.474207 7.696542 8.114798 9.644932 1.751294 0.000000 C13H7BrClNO 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 0 301.50219999999985 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8164500 0.1343128 0.1153386 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= 7140 NPrTT= 36140 LenC2= 6371 LenP2D= 21453. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 2.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1101.86893155975 -1101.72386851448 0.145063045269 -1101.89406902577 -0.170200511285 -1101.79212967428 0.101939351490 -1102.09817571568 -0.306046041403 -1102.10057271208 -0.002396996403 -1102.11111289593 -0.010540183845 -1102.11205315726 -0.000940261336 -1102.11208226557 -0.000029108301 -1102.11209828124 -0.000016015676 -1102.11209926664 -0.000000985397 -1102.11209940591 -0.000000139275 -1102.11209942373 -0.000000017818 -1102.11209942614 -0.000000002409 -1102.11209942625 -0.000000000106 -1102.11209942624 0.000000000006 -1102.11209942625 -0.000000000009 -1102.11209943 17 1.088854479877e+03 -4.817534207594e+03 1.508933611239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030849. IVT= 132973 IEndB= 132973 NGot= 402653184 MDV= 227272931 LenX= 227272931 LenY= 227235241 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178905369. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.33D-09 XBig12= 1.12D+03 2.28D+01. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 1.66D+02 2.25D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 1.35D+00 1.72D-01. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 2.08D-03 6.21D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 7.32D-07 8.23D-05. 17 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 9.10D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 1.24D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.732 -14.465 191.889 0.002 0.004 61.992 670.200 -28.226 463.483 -0.015 0.006 91.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.300S Thu Mar 8 08:19:17 2018 -100.70897 -18.77121 -14.03450 -10.00208 -9.98789 -9.97861 -9.97832 -9.94081 -9.93848 -9.93780 -9.93606 -9.93388 -9.93388 -9.93316 -9.93131 -9.93051 -9.18796 -7.01377 -6.99999 -6.99961 -0.96204 -0.87440 -0.83260 -0.80918 -0.78602 -0.76389 -0.72757 -0.70963 -0.69702 -0.65984 -0.62281 -0.59042 -0.56715 -0.54523 -0.52894 -0.50256 -0.48462 -0.46882 -0.44498 -0.43099 -0.42002 -0.41520 -0.40985 -0.40118 -0.40042 -0.38252 -0.37035 -0.36631 -0.35004 -0.34947 -0.33315 -0.32854 -0.31807 -0.29637 -0.28599 -0.27789 -0.27516 -0.25358 -0.24249 -0.23797 -0.21782 -0.19090 -0.12855 -0.07857 -0.06409 -0.05378 -0.02129 -0.01808 0.00062 0.01857 0.04231 0.04288 0.05874 0.08637 0.09225 0.09753 0.10560 0.11299 0.12163 0.13233 0.14341 0.15205 0.16246 0.17076 0.18636 0.19524 0.20828 0.23022 0.23737 0.24326 0.25148 0.26297 0.26979 0.27288 0.28144 0.28641 0.29291 0.30338 0.30982 0.31326 0.32705 0.33286 0.33977 0.34948 0.35816 0.36333 0.36504 0.36865 0.36944 0.37528 0.37786 0.38437 0.38836 0.39935 0.40882 0.42846 0.42913 0.43824 0.44195 0.44621 0.45865 0.46479 0.46667 0.47399 0.50239 0.50836 0.51457 0.52934 0.53576 0.54805 0.54909 0.58763 0.59325 0.60826 0.62473 0.63334 0.65721 0.68531 0.68605 0.71056 0.74527 0.76883 0.77291 0.77780 0.80045 0.80491 0.82253 0.84107 0.86507 0.91050 0.92286 0.92744 0.95048 0.96877 0.99109 1.00842 1.01844 1.02172 1.06503 1.11325 1.12143 1.14595 1.15541 1.18646 1.20770 1.22696 1.27236 1.34130 1.35638 1.40824 1.43376 1.69891 5.86970 5.90192 5.90458 7.87805 8.82061 22.21697 22.41140 22.47459 22.55136 22.58039 22.59171 22.61281 22.66289 22.69166 22.71150 22.71821 22.76911 22.79965 31.47807 41.54255 217.72305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Cl O N C C C C C C C C C C C C C H H H H H H H 0.014360 -0.050524 -0.150185 -0.691645 0.293699 0.302229 0.260425 0.205476 -0.313202 -0.369828 -0.616087 -0.388632 -0.395253 0.707137 -0.499737 -0.199816 -0.103901 0.261473 0.277934 0.251490 0.300735 0.257826 0.326124 0.319902 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 N C C C C C C C C C C C C C 0.014360 -0.050524 -0.150185 -0.045619 0.293699 0.302229 0.260425 0.205476 -0.313202 -0.108354 -0.338153 -0.137142 -0.094517 0.707137 -0.499737 0.058010 -0.103901 0.00000 -1.71519871e+00 -4.42918731e-01 -4.72397750e-04 3.49732087e+02 -1.44651410e+01 1.91889143e+02 1.61224725e-03 3.61538958e-03 6.19916138e+01 -2.1970 0.0016 0.0020 0.0025 1.9788 5.0030 46.6694 67.3103 92.8322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6680 67.3069 92.8311 128.6164 153.0230 182.6268 204.4597 219.2314 242.1293 258.2690 290.5428 318.2398 376.4754 418.6925 424.3340 429.0742 437.1836 464.3445 470.9075 500.7663 544.6575 592.3267 614.2814 630.3077 656.5476 708.7105 729.1632 744.0098 759.4511 814.3906 834.7406 872.7324 893.4916 902.3466 930.0114 956.6085 978.8359 1002.7031 1043.7492 1056.0710 1091.6763 1128.5928 1171.5362 1207.4062 1248.4979 1261.4267 1309.3801 1358.1771 1370.5229 1419.7952 1440.5856 1465.4118 1488.3401 1576.6334 1589.4024 1598.7284 1621.9903 1633.4633 1645.1183 3137.9951 3143.8721 3159.5767 3168.0664 3172.1637 3546.4280 3692.0336 9.6470 7.2840 14.9618 6.4830 6.3749 13.1645 4.7311 17.9781 6.2181 6.5920 7.4997 7.0553 4.5599 1.9973 1.5024 5.7132 2.8359 1.2323 5.2055 4.4282 5.8785 6.5026 5.1651 7.7340 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