Gaussian 09 GINC-KIMIK2071 CBGUSER 000263042 EM64L-G09RevD.01 7-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 319.93579999999986 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19697.inp" -scrdir="/scratch/" chk=000263042.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 000263042 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 79 79 16 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 78.9183361 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 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 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 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 13 14 11 29 5 6 10 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 12 13 14 27 15 15 28 1.896 1.9068 1.3672 1.0107 1.542 1.542 1.5115 1.1298 1.5342 1.106 1.1069 1.5342 1.1069 1.106 1.5352 1.1067 1.1066 1.5352 1.1067 1.1067 1.1072 1.106 1.416 1.3969 1.4071 1.3988 1.0933 1.3961 1.3968 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 11 5 5 5 6 6 10 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 3 3 10 10 10 14 1 1 11 2 2 12 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 13 13 14 27 27 11 15 15 12 15 15 14 28 28 110.9082 110.9505 111.0783 107.5774 111.0643 107.5677 108.4397 110.6919 110.0396 110.0776 110.3096 109.7662 105.8462 110.7013 110.079 110.0417 109.75 110.3136 105.8449 111.3536 110.0418 109.7002 109.8495 109.8712 105.8785 111.3541 109.6955 110.0453 109.8676 109.8524 105.8801 111.4425 109.7007 109.9212 109.6984 109.9219 106.0104 119.8964 121.8304 118.2732 122.465 116.3054 121.2296 120.0678 119.6099 120.3222 120.3898 119.8099 119.8002 119.1029 119.081 121.8161 118.813 120.325 120.8621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 29 29 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 3 3 10 10 10 10 27 27 1 1 11 11 2 2 12 12 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 3 13 3 13 14 27 14 27 1 15 1 15 2 15 2 15 14 28 14 28 13 28 13 28 -0.0199 -179.9997 -56.5332 -178.7218 64.9969 179.4091 57.2205 -59.0608 60.8744 -61.3141 -177.5955 56.5256 -64.9913 178.7269 -179.4086 59.0744 -57.2074 -60.8879 177.5952 61.3134 -118.006 61.9966 118.001 -61.9965 0.0075 -179.99 55.7592 -66.2936 177.6051 177.7897 55.7369 -60.3644 -65.9541 171.993 55.8918 -55.7382 -177.5767 66.321 65.9723 -55.8662 -171.9685 -177.7803 60.3812 -55.7212 -55.1687 66.5184 -177.2901 66.9954 -171.3175 -55.126 -176.9154 -55.2283 60.9632 55.1559 -66.5325 177.2769 176.8945 55.2061 -60.9846 -67.0148 171.2968 55.1061 -0.0058 179.9731 179.9918 -0.0294 -179.9874 0.0044 0.0151 -179.9931 0.0079 -179.9953 -179.9722 0.0247 -179.9929 0.0038 0.0154 -179.9879 179.9916 -0.005 -0.0052 179.9981 179.9878 -0.0156 -0.0089 179.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6786 NPrTT= 33223 LenC2= 6475 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 4.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00483 0.00561 0.00614 0.01436 0.01816 0.01875 0.01940 0.01993 0.02063 0.02092 0.02114 0.02121 0.02124 0.02126 0.02135 0.03642 0.03705 0.03853 0.04125 0.04750 0.04803 0.04930 0.05134 0.05470 0.05665 0.06086 0.06508 0.08059 0.08106 0.08110 0.08115 0.08126 0.08311 0.08623 0.12033 0.12042 0.14196 0.15307 0.16000 0.16011 0.16088 0.17454 0.18030 0.18317 0.21009 0.21336 0.23666 0.24882 0.24979 0.25000 0.25108 0.27125 0.27217 0.27785 0.28571 0.28704 0.29011 0.30334 0.30714 0.32146 0.32898 0.32928 0.32934 0.32942 0.32950 0.32957 0.32996 0.33028 0.33030 0.33108 0.34270 0.34426 0.40677 0.42835 0.43954 0.45219 0.45912 0.47383 0.48148 0.50842 RFO step: Lambda=-1.60576952D-06. 1 2 0.00081704 0.00000036 0.00000028 0.00000006 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 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 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.68436 3.70978 2.64142 1.87100 2.94260 2.94230 2.89134 2.10906 2.92283 2.09167 2.09544 2.92263 2.09528 2.09165 2.92297 2.09812 2.09163 2.92345 2.09162 2.09818 2.09720 2.09174 2.69697 2.67718 2.67980 2.65477 2.06757 2.65980 2.66295 2.06419 1.93040 1.93159 1.95460 1.84802 1.95299 1.84670 1.92396 1.94647 1.91479 1.90020 1.93197 1.90767 1.86047 1.94685 1.90091 1.91452 1.90670 1.93186 1.86074 1.94560 1.90877 1.91401 1.90631 1.92567 1.86148 1.94468 1.91453 1.90941 1.92567 1.90624 1.86137 1.94046 1.90622 1.92255 1.90602 1.92279 1.86408 2.13168 2.08350 2.06801 2.15353 2.03928 2.09038 2.10488 2.08664 2.09166 2.08535 2.07700 2.12084 2.08463 2.07771 2.12085 2.06142 2.10193 2.11983 -0.00017 3.14093 -0.95628 -3.10322 1.15009 3.13460 0.98766 -1.04221 1.03706 -1.10988 -3.13975 0.95728 -1.14860 3.10414 -3.13270 1.04461 -0.98584 -1.03689 3.14042 1.10997 -2.05287 1.09137 2.04980 -1.08915 -0.00021 -3.13916 0.96662 -1.14320 3.10443 3.10373 0.99391 -1.04165 -1.13538 3.03799 1.00243 -0.96783 -3.10536 1.14173 1.13465 -1.00288 -3.03897 -3.10477 1.04088 -0.99520 -0.96654 1.13794 -3.10311 1.14472 -3.03398 -0.99185 -3.09763 -0.99315 1.04898 0.96680 -1.13779 3.10324 3.09791 0.99332 -1.04883 -1.14461 3.03397 0.99183 0.00331 -3.13777 -3.14090 0.00120 3.13697 -0.00417 -0.00207 3.13997 0.00052 -3.14087 -3.14155 0.00025 -3.13904 0.00153 0.00210 -3.14052 3.14097 -0.00033 -0.00083 3.14106 3.14052 -0.00138 -0.00005 3.14124 0.00014 0.00023 0.00043 0.00047 0.00014 0.00017 -0.00007 0.00008 0.00002 -0.00003 -0.00006 0.00002 -0.00006 -0.00004 0.00010 -0.00005 -0.00002 0.00010 -0.00001 -0.00005 -0.00004 -0.00005 0.00002 0.00033 0.00008 -0.00013 -0.00013 0.00014 0.00006 -0.00011 0.00008 -0.00003 0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00004 -0.00012 -0.00014 0.00011 0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00005 0.00003 -0.00011 0.00008 -0.00010 0.00012 -0.00002 0.00000 0.00000 0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 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-0.00058 0.00043 0.00015 0.00002 0.00003 -0.00004 -0.00013 -0.00034 0.00046 0.00006 -0.00063 0.00057 -0.00076 0.00076 0.00000 -0.00010 0.00009 0.00084 0.00060 0.00065 -0.00012 -0.00036 -0.00031 -0.00047 -0.00071 -0.00066 -0.00098 -0.00076 -0.00069 0.00007 0.00029 0.00035 0.00033 0.00055 0.00062 0.00112 0.00118 0.00034 0.00040 0.00078 0.00084 0.00004 0.00055 0.00065 0.00026 0.00077 0.00087 0.00006 0.00057 0.00067 0.00029 -0.00025 -0.00006 0.00025 -0.00029 -0.00010 0.00006 -0.00049 -0.00029 -0.00060 -0.00072 -0.00075 -0.00097 -0.00109 -0.00112 -0.00109 -0.00122 -0.00125 0.00042 0.00053 0.00057 0.00085 0.00096 0.00100 0.00059 0.00070 0.00074 0.00022 0.00003 0.00016 -0.00003 -0.00010 -0.00017 -0.00004 -0.00012 -0.00008 -0.00010 0.00009 0.00008 0.00006 0.00007 0.00013 0.00014 -0.00007 -0.00012 -0.00005 -0.00011 -0.00001 0.00005 -0.00002 0.00003 3.68520 3.71095 2.64242 1.87203 2.94317 2.94299 2.89095 2.10934 2.92289 2.09155 2.09525 2.92269 2.09511 2.09151 2.92324 2.09796 2.09155 2.92375 2.09155 2.09802 2.09707 2.09154 2.69686 2.67792 2.67970 2.65433 2.06717 2.65995 2.66310 2.06383 1.93055 1.93163 1.95514 1.84724 1.95338 1.84592 1.92441 1.94670 1.91481 1.90022 1.93203 1.90739 1.86041 1.94717 1.90089 1.91449 1.90638 1.93193 1.86071 1.94554 1.90868 1.91422 1.90598 1.92608 1.86135 1.94464 1.91469 1.90944 1.92603 1.90596 1.86112 1.94035 1.90620 1.92267 1.90599 1.92291 1.86401 2.13205 2.08356 2.06757 2.15295 2.03970 2.09053 2.10490 2.08667 2.09162 2.08522 2.07667 2.12130 2.08469 2.07708 2.12141 2.06065 2.10270 2.11984 -0.00027 3.14101 -0.95544 -3.10262 1.15074 3.13448 0.98730 -1.04252 1.03658 -1.11060 -3.14042 0.95630 -1.14936 3.10345 -3.13263 1.04490 -0.98549 -1.03656 3.14097 1.11059 -2.05175 1.09255 2.05014 -1.08875 0.00057 -3.13832 0.96666 -1.14265 3.10508 3.10399 0.99468 -1.04078 -1.13532 3.03856 1.00310 -0.96754 -3.10562 1.14167 1.13490 -1.00318 -3.03907 -3.10471 1.04040 -0.99550 -0.96713 1.13722 -3.10387 1.14375 -3.03507 -0.99298 -3.09872 -0.99436 1.04773 0.96722 -1.13726 3.10381 3.09876 0.99428 -1.04783 -1.14403 3.03467 0.99257 0.00353 -3.13775 -3.14074 0.00117 3.13687 -0.00434 -0.00211 3.13986 0.00044 -3.14097 -3.14145 0.00033 -3.13898 0.00160 0.00223 -3.14038 3.14090 -0.00045 -0.00088 3.14095 3.14051 -0.00133 -0.00007 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000073 0.003433 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621105e-06 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 13 14 11 29 5 6 10 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 12 13 14 27 15 15 28 1.9497 1.9631 1.3978 0.9901 1.5572 1.557 1.53 1.1161 1.5467 1.1069 1.1089 1.5466 1.1088 1.1069 1.5468 1.1103 1.1068 1.547 1.1068 1.1103 1.1098 1.1069 1.4272 1.4167 1.4181 1.4048 1.0941 1.4075 1.4092 1.0923 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 A53 A54 A55 11 5 5 5 6 6 10 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 3 3 10 10 10 14 1 1 11 2 2 12 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 13 13 14 27 27 11 15 15 12 15 15 14 28 28 110.604 110.6718 111.9902 105.8835 111.8979 105.8083 110.235 111.5248 109.7092 108.8737 110.6937 109.3013 106.5969 111.546 108.9142 109.6938 109.246 110.6872 106.6126 111.4747 109.3647 109.6649 109.2234 110.333 106.6552 111.4218 109.6944 109.401 110.3327 109.2198 106.6488 111.18 109.2183 110.1543 109.207 110.1678 106.804 122.136 119.3755 118.4883 123.3883 116.8419 119.7698 120.6009 119.5557 119.8434 119.4816 119.0034 121.515 119.4406 119.0438 121.5155 118.1105 120.432 121.4576 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 29 29 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 3 3 10 10 10 10 27 27 1 1 11 11 2 2 12 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 3 13 3 13 14 27 14 27 1 15 1 15 2 15 2 15 14 28 14 28 13 28 13 -0.01 179.9618 -54.7911 -177.8016 65.8953 179.5993 56.5887 -59.7143 59.419 -63.5916 -179.8946 54.848 -65.8097 177.854 -179.4905 59.8518 -56.4845 -59.4096 179.9327 63.5965 -117.6208 62.5308 117.4449 -62.4035 -0.0121 -179.8606 55.3835 -65.5003 177.8706 177.8304 56.9467 -59.6824 -65.0524 174.0639 57.4348 -55.4528 -177.9243 65.4165 65.0106 -57.4609 -174.1201 -177.8902 59.6383 -57.0209 -55.3785 65.1994 -177.7954 65.5878 -173.8343 -56.8291 -177.481 -56.9031 60.1022 55.3937 -65.1908 177.8027 177.4973 56.9128 -60.0937 -65.5816 173.8339 56.8275 0.1897 -179.7812 -179.9605 0.0686 179.7353 -0.2387 -0.1187 179.9073 0.0297 -179.9585 -179.9975 0.0143 -179.8536 0.0875 0.1204 -179.9385 179.9642 -0.0188 -0.0475 179.9694 179.9383 -0.0789 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.93579999999986 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698825 0.000000 3.000314 6.040857 0.000000 5.400816 5.396150 2.907459 0.000000 6.366038 5.733099 3.985271 1.541986 0.000000 6.366327 5.732819 3.985057 1.542022 2.540857 0.000000 7.641501 7.154249 4.967690 2.530507 1.534239 2.966463 0.000000 7.641893 7.153959 4.967729 2.530672 2.966585 1.534228 2.537093 0.000000 8.349295 7.424814 5.658541 2.960351 2.534957 2.534957 1.535199 1.535201 0.000000 4.208845 4.174089 2.439758 1.511486 2.517687 2.517505 3.873259 3.873231 4.366923 0.000000 2.876522 4.675503 1.367163 2.534386 3.594268 3.594064 4.868641 4.868633 5.493269 1.415979 0.000000 4.703360 2.861344 3.686030 2.542234 3.119410 3.119152 4.549405 4.549230 4.903410 1.396879 2.414557 0.000000 1.896037 4.162901 2.356748 3.836905 4.777089 4.777135 6.157972 6.158121 6.784292 2.459903 1.407142 2.807337 0.000000 4.159684 1.906849 4.134179 3.821516 4.413605 4.413470 5.893603 5.893503 6.302182 2.421945 2.768662 1.398787 2.404179 0.000000 2.859387 2.859430 3.642333 4.346361 5.116180 5.116209 6.597954 6.598029 7.133732 2.835136 2.425277 2.442910 1.396145 1.396815 0.000000 5.238252 6.297629 2.373538 1.129755 2.169391 2.169293 2.756295 2.756461 3.310046 2.154342 2.579315 3.448189 3.985828 4.575813 4.809713 0.000000 6.033775 5.873991 3.815191 2.183962 1.105978 3.501090 2.180596 3.971615 3.495732 2.748819 3.512103 3.403905 4.594446 4.494972 5.012187 2.506501 0.000000 6.761993 5.109848 4.714378 2.185137 1.106899 2.829575 2.174339 3.390975 2.829242 2.764289 4.034037 2.832247 5.022433 4.104650 5.055833 3.098396 1.765493 0.000000 6.762375 5.109582 4.714265 2.185205 2.829568 1.106922 3.390910 2.174139 2.829166 2.764196 4.033932 2.832025 5.022574 4.104580 5.055957 3.098362 3.835034 2.668872 0.000000 6.034293 5.873444 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6.845952 5.131627 4.810368 2.184352 1.108858 2.837821 2.180737 3.399983 2.836214 2.793964 4.082088 2.832165 5.047150 4.107033 5.080254 3.072459 1.776475 0.000000 6.842400 5.123744 4.810717 2.184683 2.837621 1.108776 3.397959 2.179864 2.834092 2.793785 4.080865 2.830122 5.043491 4.101697 5.074658 3.071892 3.843315 2.663856 0.000000 6.140375 5.937132 3.911758 2.193377 3.520206 1.106854 3.994094 2.196938 3.519928 2.778630 3.568365 3.423488 4.645217 4.528395 5.066536 2.496960 4.359744 3.842981 1.776584 0.000000 7.731144 7.933878 4.872190 2.849231 2.182615 3.404595 1.110279 2.834973 2.180847 4.251220 5.025619 5.162123 6.381429 6.478674 7.025156 2.572139 2.510727 3.094783 4.083164 4.234225 0.000000 8.547792 7.622126 5.988463 3.522047 2.183937 3.991336 1.106845 3.514419 2.192574 4.735950 5.781941 5.213102 6.984683 6.517793 7.321724 3.763340 2.531096 2.496339 4.222763 5.040472 1.778275 0.000000 8.540781 7.612852 5.987039 3.522310 3.992429 2.184218 3.514363 1.106839 2.192791 4.734867 5.778888 5.210725 6.978483 6.511284 7.313775 3.762057 5.041227 4.225271 2.495963 2.531059 3.844713 4.358927 0.000000 7.726213 7.928239 4.870957 2.849274 3.405044 2.183011 2.834936 1.110307 2.181046 4.250297 5.023284 5.160468 6.377082 6.474472 7.019886 2.570859 4.234069 4.084605 3.094516 2.511571 2.665783 3.844792 1.778219 0.000000 8.854617 7.015221 6.396840 3.412598 2.836630 2.835566 2.180417 2.180496 1.109789 4.629094 5.938636 4.799042 7.087648 6.165703 7.205448 4.003513 3.846937 2.665486 2.662699 3.845759 3.093454 2.502455 2.502569 3.093531 0.000000 9.455539 8.538233 6.661139 4.005305 3.516026 3.515646 2.190331 2.190729 1.106903 5.478951 6.572255 6.027369 7.885328 7.431836 8.278429 4.121765 4.362218 3.844336 3.842404 4.362224 2.499578 2.535872 2.536248 2.499968 1.779646 0.000000 5.850755 3.011853 4.652657 2.733689 2.988488 2.988147 4.276735 4.277079 4.440437 2.175612 3.438216 1.094110 3.901088 2.168050 3.440662 3.814297 3.498160 2.353521 2.354218 3.496873 5.056860 4.810290 4.811060 5.057139 4.098259 5.538450 0.000000 3.004686 3.035403 4.573773 5.484659 6.228755 6.220998 7.740934 7.734714 8.270011 3.955011 3.453523 3.449331 2.175252 2.187586 1.092323 5.981464 6.083894 6.084388 6.077799 6.069540 8.099751 8.357083 8.347495 8.093495 8.240237 9.357574 4.346765 0.000000 4.031724 6.630210 0.990089 2.519575 3.581989 3.583583 4.376450 4.377298 5.060243 2.545407 1.976890 3.945737 3.240451 4.688586 4.436219 1.759551 3.489300 4.441326 4.443424 3.492136 4.017313 5.291862 5.293141 4.018202 5.750218 5.827558 4.680510 5.386043 0.000000 0.3155479 0.2148026 0.1349540 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 6786 NPrTT= 33223 LenC2= 6458 LenP2D= 21805. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 4.72D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -566.631952719196 -566.699038516456 -0.067085797260 -566.913119700576 -0.214081184120 -566.907894987678 0.005224712898 -566.918953674393 -0.011058686715 -566.919339215222 -0.000385540829 -566.919373431157 -0.000034215935 -566.919375224350 -0.000001793192 -566.919375473569 -0.000000249220 -566.919375500193 -0.000000026623 -566.919375501144 -0.000000000951 -566.919375501374 -0.000000000230 -566.919375501362 0.000000000012 -566.919375501385 -0.000000000023 -566.919375501 14 5.467994565883e+02 -3.155122115281e+03 1.117591695968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772943. IVT= 117968 IEndB= 117968 NGot= 402653184 MDV= 269845022 LenX= 269845022 LenY= 269812181 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.80139230e+00 -8.36064340e-03 3.11296668e-02 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 35 35 8 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 -0.012158957 0.013474125 -0.005322038 -0.007248860 -0.018836817 0.007084751 0.020572140 0.024757192 -0.009118121 -0.005550073 -0.000477844 0.000258633 0.001327032 0.001154884 -0.007424089 0.000958533 0.005742565 0.004582398 0.005054632 -0.004838176 -0.005746181 0.004731976 0.000347132 0.007823747 0.007501865 -0.000010897 0.000052382 -0.002024146 0.007732115 -0.003003116 -0.003403200 -0.005242314 0.001882093 0.003509585 -0.008356255 0.003211188 0.006882900 -0.009212201 0.003656465 0.005486355 0.003544960 -0.001233176 -0.012470855 -0.002292409 0.000681924 0.006574336 -0.008804095 0.003453373 -0.001027229 0.000490611 -0.000495020 -0.000287858 -0.000008209 0.002344448 -0.000111867 -0.001535708 -0.001748091 -0.001016766 0.000682966 0.000000642 -0.000654788 0.002391281 0.000282640 0.000203452 -0.000430827 -0.000516695 0.000212175 0.000037413 0.000684880 -0.000562745 0.001604484 -0.001804433 -0.001464068 -0.001360107 0.000485154 0.000936525 0.000310114 -0.000097723 -0.000405172 -0.001117525 0.000330303 0.001052635 0.000209864 -0.000079970 -0.016617557 0.000043677 -0.000226367 0.024757192 0.006162473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.925891502227 -566.925930561384 -0.000039059157 -566.925924064447 0.000006496937 -566.925938435146 -0.000014370699 -566.925938791752 -0.000000356606 -566.925938796196 -0.000000004444 -566.925938801890 -0.000000005694 -566.925938802077 -0.000000000187 -566.925938802097 -0.000000000020 -566.925938802099 -0.000000000002 -566.925938802 10 5.463099756373e+02 -3.133266240318e+03 1.106954729672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772943. IVT= 117968 IEndB= 117968 NGot= 402653184 MDV= 269845022 LenX= 269845022 LenY= 269812181 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= 16290 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 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 -18.807972 -9.989908 -9.969522 -9.967888 -9.938685 -9.934427 -9.932629 -9.927606 -9.908001 -9.907927 -9.903338 -9.903316 -9.900886 -0.990194 -0.816931 -0.777066 -0.767554 -0.742747 -0.706680 -0.681908 -0.673072 -0.667608 -0.595412 -0.560099 -0.555179 -0.543567 -0.517331 -0.502953 -0.457528 -0.441898 -0.427958 -0.409074 -0.404094 -0.399288 -0.395433 -0.386084 -0.365452 -0.354678 -0.350449 -0.345322 -0.340694 -0.327142 -0.318700 -0.312642 -0.312494 -0.288248 -0.287520 -0.277592 -0.277007 -0.258942 -0.255895 -0.249955 -0.226643 -0.204140 -0.063355 -0.060057 -0.045383 -0.033229 0.006397 0.036032 0.042523 0.052720 0.061324 0.062552 0.064063 0.078050 0.080582 0.087809 0.094409 0.100473 0.116484 0.117601 0.121923 0.136372 0.150375 0.158840 0.170247 0.170845 0.172707 0.179908 0.183283 0.196787 0.199183 0.200223 0.203602 0.212208 0.216427 0.221257 0.246217 0.253572 0.269631 0.277079 0.287263 0.289321 0.292359 0.307619 0.311867 0.318663 0.338459 0.350013 0.353505 0.356241 0.367983 0.369927 0.374824 0.383087 0.386683 0.397862 0.402326 0.409597 0.420293 0.427030 0.436778 0.437091 0.445945 0.455633 0.457635 0.466883 0.474862 0.480607 0.482985 0.506814 0.509890 0.528303 0.529431 0.560731 0.579788 0.595769 0.629451 0.641511 0.676355 0.701384 0.705301 0.744501 0.748181 0.786295 0.813535 0.842253 0.864486 0.905283 0.919258 0.943553 0.947040 0.948056 0.971209 0.986235 0.994833 1.028247 1.049082 1.092213 1.100574 1.106960 1.126426 1.155812 1.159776 1.169616 1.197246 1.201208 1.236553 1.272304 1.347590 1.387523 1.420186 1.458952 1.724744 7.347166 8.087867 22.292083 22.489036 22.517555 22.570397 22.584175 22.617773 22.659107 22.664952 22.668084 22.669081 22.691249 22.774562 41.513839 29.116237 15.955410 15.956085 15.956594 15.954395 15.957821 15.954058 15.953328 15.957603 15.957714 15.958145 15.958306 15.958480 2.566440 1.409033 1.246327 0.839777 1.026834 1.258379 1.400455 1.568495 1.541557 1.482461 1.363433 1.613587 1.449549 1.317680 1.309927 1.303291 1.122842 1.256423 1.205586 0.976519 1.044312 1.155670 1.136390 1.275144 1.423919 1.291826 1.150965 1.398831 1.297422 1.839552 1.218815 1.130304 1.103167 0.996523 1.285577 1.371340 0.765216 0.994311 0.801655 1.118631 1.502651 1.455708 1.451043 1.665921 1.419710 1.392089 0.348159 0.336892 0.380954 0.404330 0.554895 0.201735 1.072743 1.675648 0.982410 0.961884 1.068466 1.108496 1.120151 1.462358 1.214882 1.330862 1.521787 1.484160 1.473446 1.363778 1.329615 1.470547 1.409784 1.142138 1.315007 1.285037 1.280629 1.013043 1.644566 1.346933 1.280895 1.158917 1.295151 1.669663 1.388852 1.450095 1.465443 1.362443 1.134128 1.484183 1.780004 1.754717 1.878916 1.411243 1.783365 1.461320 1.372852 2.013389 2.124830 2.057741 2.230190 1.752123 1.824363 1.222752 2.482043 1.793008 2.202074 1.620503 1.729001 1.690855 1.353175 2.166449 1.811986 2.013272 2.403689 1.777808 2.716209 1.980141 2.969128 2.089139 1.861627 2.286025 1.445899 1.876031 2.341098 2.547462 2.174036 2.404301 2.201276 2.741344 3.082555 3.067555 2.865785 3.120278 2.909502 2.866280 2.955285 3.155396 2.802774 2.670913 2.797314 2.553728 2.777162 3.075905 2.928361 2.613114 2.938647 2.684074 2.689908 2.723057 2.674089 2.790698 2.789281 2.843717 3.038339 5.108293 3.354812 3.520728 57.404186 57.416120 57.397942 57.405528 57.412920 57.406055 57.363598 57.396708 57.387668 57.388434 57.395223 57.382335 105.845318 5.463099756373D+02 PT957.200S Wed Mar 7 00:07:50 2018 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 Br Br O 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 0.055300 0.010208 -0.382906 -0.145218 -0.439284 -0.439090 -0.410451 -0.410616 -0.392511 0.473900 0.199237 -0.321330 -0.418911 -0.292803 -0.160557 0.112355 0.226267 0.210945 0.210895 0.226241 0.198603 0.210584 0.210597 0.198684 0.197689 0.207640 0.254242 0.267904 0.342386 0.00000 -9.93443 -9.93263 -9.92761 -9.90800 -9.90793 -9.90334 -9.90332 -9.90089 -0.99019 -0.81693 -0.77707 -0.76755 -0.74275 -0.70668 -0.68191 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0.02400 -0.00689 0.00176 -0.07557 -0.00065 0.01149 0.00071 0.01068 -0.00193 -0.02432 0.02795 -0.02559 -0.00905 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21433 0.78688 1.15903 1.16770 1.32694 0.35409 0.36090 0.52070 0.02668 0.01671 0.02173 1.21409 0.78791 1.33132 1.01724 1.31126 0.50563 0.25351 0.51512 0.02912 0.01269 0.02020 1.13231 0.85941 0.95069 0.89852 1.08219 1.09250 1.28048 0.26399 0.33452 0.49391 1.17432 0.81400 0.71796 0.65055 0.85499 0.88557 0.87717 -0.00469 0.14022 0.06235 1.17431 0.81420 0.72339 0.63859 0.86822 0.88597 0.89822 0.07287 0.16286 0.19103 1.17431 0.81420 0.72343 0.63845 0.86994 0.92105 0.86153 0.07593 0.22878 0.12164 1.17430 0.81424 0.72246 0.62845 0.85879 0.91495 0.88089 0.07911 0.20745 0.12103 1.17430 0.81424 0.72243 0.62865 0.85779 0.89216 0.90461 0.07594 0.16203 0.16985 1.17430 0.81429 0.72319 0.62374 0.90242 0.89408 0.85715 0.15939 0.16574 0.07031 1.17435 0.81391 0.74696 0.40683 0.89658 0.88727 0.81218 -0.14016 -0.24511 0.17022 1.17439 0.81385 0.76506 0.37257 0.93160 0.78757 0.82552 -0.06183 0.06596 0.17032 1.17433 0.81395 0.75043 0.53228 0.91762 0.91124 0.80236 0.08456 0.11317 0.21067 1.17445 0.81395 0.73634 0.73251 0.84752 0.85185 0.84769 0.01350 0.10394 0.26198 1.17448 0.81397 0.73991 0.70982 0.92899 0.77707 0.83097 0.03992 0.01788 0.23889 1.17437 0.81402 0.75463 0.52452 0.95465 0.87194 0.79677 0.16123 -0.04053 0.16716 0.51938 0.34308 0.51428 0.26254 0.51390 0.28080 0.51393 0.28076 0.51429 0.26246 0.51337 0.29337 0.51424 0.27634 0.51423 0.27623 0.51335 0.29336 0.51301 0.29331 0.51482 0.27899 0.51292 0.23358 0.50874 0.21845 0.48235 0.16891 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 Br Br O 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 0.044312 0.001900 -0.388518 -0.172430 -0.429663 -0.429270 -0.401667 -0.402013 -0.384601 0.476976 0.154991 -0.310622 -0.383733 -0.271909 -0.178750 0.137538 0.223179 0.205297 0.205312 0.223251 0.193265 0.209426 0.209535 0.193284 0.193676 0.206189 0.253504 0.272804 0.348735 0.00000 1.83285836e+00 8.85483462e-03 2.31477960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6587 0.0225 0.0588 4.6591 -107.7838 -113.0604 -110.9162 3.2011 -1.1997 1.0167 2.8030 -2.4736 -0.3294 3.2011 -1.1997 1.0167 153.9486 32.2428 -10.7425 73.1723 7.9290 -2.3928 60.8713 11.2982 -2.0429 -5.5638 -4856.8277 -1920.7923 -667.2688 -3.8598 -29.6011 19.7159 264.9229 -30.5207 295.7399 -1153.5714 -952.1029 -434.0245 90.1718 -22.0167 0.1653 0 -566.9259388 6.627E-9 1.486E-4 2.0839868,-1.8390785,-0.2449083,2.3799699,-0.8919186,0.7558787 C01 [X(C12H14Br2O1)] 1.8328584 0.0088548 0.0231478 @ -0.000107745 0.000089648 -0.000033676 -0.000110714 -0.000198440 0.000053456 -0.000232975 0.000269555 -0.000102638 -0.000441379 -0.000149916 0.000016119 0.000082639 -0.000004472 -0.000094764 0.000083002 0.000048386 0.000115088 -0.000008924 -0.000065158 -0.000092217 -0.000032272 0.000003781 0.000111404 0.000096853 -0.000003879 0.000004001 0.000361898 0.000388497 -0.000139723 -0.000275593 -0.000367620 0.000146636 -0.000223615 -0.000353005 0.000133653 0.000207498 -0.000056862 0.000020430 0.000355059 0.000226049 -0.000092752 -0.000393950 -0.000067379 0.000005726 0.000095307 0.000063860 -0.000010546 0.000012560 -0.000012833 0.000024122 0.000027489 0.000056273 -0.000040778 0.000023885 0.000048834 -0.000008858 0.000007276 -0.000043261 -0.000009316 0.000006294 -0.000040904 0.000031110 0.000003555 0.000053092 -0.000022974 -0.000000804 0.000041679 -0.000002067 0.000015041 -0.000052220 0.000038291 0.000014049 0.000033359 -0.000012832 -0.000047095 -0.000039087 0.000019592 -0.000095941 0.000076600 -0.000046759 0.000117100 -0.000041741 0.000009785 0.000461502 0.000097165 -0.000019514 319.93579999999986 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000263042 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.93579999999986 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15558.inp" -scrdir="/scratch/" chk=000263042-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 000263042 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 79 79 16 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 78.9183361 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 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 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 (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| 0.000452 0.000156 0.027986 0.008454 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.136357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.0755825559 180 406 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 319.93579999999986 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.803277 0.000000 3.042221 6.171359 0.000000 5.503915 5.453321 3.013005 0.000000 6.481353 5.789179 4.099806 1.557156 0.000000 6.476215 5.781271 4.099010 1.556999 2.561395 0.000000 7.792991 7.201384 5.117094 2.565997 1.546697 2.987845 0.000000 7.788369 7.195463 5.116036 2.566102 2.988734 1.546588 2.552427 0.000000 8.498652 7.446097 5.817235 3.001097 2.556643 2.555960 1.546769 1.547026 0.000000 4.259713 4.258301 2.487210 1.530034 2.559293 2.557772 3.929673 3.928771 4.427237 0.000000 2.921230 4.776059 1.397781 2.588610 3.662395 3.659661 4.961665 4.959460 5.589010 1.427173 0.000000 4.756728 2.922088 3.750741 2.544525 3.138396 3.135363 4.574693 4.572945 4.922601 1.416704 2.443903 0.000000 1.949678 4.230996 2.398913 3.880380 4.832754 4.827532 6.240581 6.236382 6.861614 2.461209 1.418087 2.807051 0.000000 4.218111 1.963129 4.208469 3.843488 4.445163 4.439025 5.931530 5.927176 6.326647 2.450904 2.812941 1.404846 2.415764 0.000000 2.905755 2.919879 3.707319 4.392346 5.172758 5.165926 6.671096 6.665831 7.195720 2.862701 2.465505 2.455410 1.407506 1.409175 0.000000 5.414522 6.385482 2.539403 1.116067 2.149791 2.148634 2.748876 2.747796 3.305632 2.183538 2.680066 3.467499 4.093370 4.633419 4.908647 0.000000 6.150092 5.951178 3.913339 2.193721 1.106863 3.520294 2.197123 3.994615 3.520393 2.781602 3.573618 3.429033 4.655083 4.539517 5.079195 2.498464 0.000000 6.845952 5.131627 4.810368 2.184351 1.108857 2.837820 2.180737 3.399983 2.836214 2.793964 4.082088 2.832165 5.047150 4.107034 5.080254 3.072459 1.776475 0.000000 6.842400 5.123744 4.810717 2.184683 2.837621 1.108776 3.397960 2.179865 2.834092 2.793785 4.080865 2.830122 5.043491 4.101697 5.074659 3.071892 3.843315 2.663856 0.000000 6.140375 5.937132 3.911757 2.193377 3.520207 1.106854 3.994094 2.196938 3.519929 2.778629 3.568364 3.423487 4.645216 4.528395 5.066536 2.496960 4.359744 3.842980 1.776584 0.000000 7.731143 7.933878 4.872190 2.849231 2.182616 3.404594 1.110278 2.834973 2.180846 4.251220 5.025619 5.162123 6.381428 6.478674 7.025156 2.572139 2.510727 3.094782 4.083164 4.234225 0.000000 8.547792 7.622126 5.988463 3.522047 2.183938 3.991336 1.106846 3.514419 2.192574 4.735950 5.781940 5.213102 6.984682 6.517793 7.321724 3.763340 2.531096 2.496339 4.222764 5.040472 1.778275 0.000000 8.540782 7.612853 5.987039 3.522310 3.992430 2.184218 3.514363 1.106839 2.192792 4.734867 5.778888 5.210725 6.978483 6.511284 7.313776 3.762057 5.041227 4.225271 2.495964 2.531060 3.844713 4.358928 0.000000 7.726213 7.928239 4.870957 2.849274 3.405045 2.183011 2.834936 1.110308 2.181046 4.250297 5.023284 5.160467 6.377081 6.474472 7.019886 2.570860 4.234070 4.084605 3.094517 2.511571 2.665784 3.844792 1.778219 0.000000 8.854617 7.015221 6.396840 3.412597 2.836630 2.835566 2.180416 2.180496 1.109789 4.629094 5.938636 4.799041 7.087647 6.165704 7.205448 4.003513 3.846937 2.665486 2.662699 3.845759 3.093453 2.502455 2.502569 3.093531 0.000000 9.455539 8.538233 6.661139 4.005304 3.516026 3.515646 2.190330 2.190729 1.106903 5.478951 6.572254 6.027369 7.885328 7.431836 8.278429 4.121765 4.362219 3.844335 3.842405 4.362224 2.499578 2.535873 2.536248 2.499969 1.779646 0.000000 5.850755 3.011853 4.652656 2.733689 2.988487 2.988146 4.276735 4.277079 4.440437 2.175612 3.438215 1.094110 3.901088 2.168051 3.440662 3.814296 3.498160 2.353521 2.354217 3.496873 5.056860 4.810290 4.811060 5.057139 4.098259 5.538450 0.000000 3.004686 3.035402 4.573773 5.484659 6.228754 6.220998 7.740934 7.734714 8.270011 3.955012 3.453524 3.449331 2.175253 2.187586 1.092322 5.981464 6.083894 6.084388 6.077799 6.069540 8.099751 8.357082 8.347496 8.093495 8.240237 9.357574 4.346765 0.000000 4.031725 6.630210 0.990089 2.519576 3.581989 3.583583 4.376450 4.377298 5.060244 2.545407 1.976890 3.945737 3.240451 4.688586 4.436219 1.759552 3.489300 4.441326 4.443425 3.492136 4.017313 5.291862 5.293142 4.018202 5.750218 5.827558 4.680510 5.386044 0.000000 C12H14Br2O 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 0 319.93579999999986 AuxInfo=1/0/N:9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:29BrBrOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155478 0.2148026 0.1349540 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= 6786 NPrTT= 33223 LenC2= 6458 LenP2D= 21805. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 4.72D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -566.653274747755 -566.713073239543 -0.059798491787 -566.918561619867 -0.205488380325 -566.913771579667 0.004790040200 -566.925473775506 -0.011702195839 -566.925976313093 -0.000502537587 -566.926017395281 -0.000041082188 -566.926020528822 -0.000003133541 -566.926020804992 -0.000000276170 -566.926020846685 -0.000000041693 -566.926020847648 -0.000000000963 -566.926020848662 -0.000000001014 -566.926020848664 -0.000000000003 -566.926020848683 -0.000000000018 -566.926020849 14 5.463096852258e+02 -3.133265652648e+03 1.106954364018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773239. IVT= 118264 IEndB= 118264 NGot= 402653184 MDV= 269844726 LenX= 269844726 LenY= 269811885 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652710 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663738. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 7.56D-15 1.11D-09 XBig12= 3.57D+02 1.04D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.56D-15 1.11D-09 XBig12= 7.73D+01 2.21D+00. 87 vectors produced by pass 2 Test12= 7.56D-15 1.11D-09 XBig12= 5.30D-01 1.45D-01. 87 vectors produced by pass 3 Test12= 7.56D-15 1.11D-09 XBig12= 6.62D-04 2.85D-03. 61 vectors produced by pass 4 Test12= 7.56D-15 1.11D-09 XBig12= 8.01D-08 3.94D-05. 8 vectors produced by pass 5 Test12= 7.56D-15 1.11D-09 XBig12= 5.89D-12 4.43D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.11D-09 XBig12= 1.32D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.561 -4.604 195.016 0.098 0.004 93.590 319.926 -12.532 375.148 0.282 -0.024 142.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.700S Wed Mar 7 00:15:29 2018 -18.80797 -9.98992 -9.96954 -9.96790 -9.93871 -9.93443 -9.93264 -9.92762 -9.90799 -9.90792 -9.90333 -9.90331 -9.90089 -0.99019 -0.81694 -0.77707 -0.76756 -0.74275 -0.70669 -0.68191 -0.67308 -0.66761 -0.59541 -0.56010 -0.55519 -0.54357 -0.51734 -0.50296 -0.45753 -0.44190 -0.42796 -0.40908 -0.40409 -0.39929 -0.39544 -0.38609 -0.36546 -0.35468 -0.35045 -0.34532 -0.34070 -0.32714 -0.31870 -0.31264 -0.31249 -0.28825 -0.28752 -0.27759 -0.27701 -0.25895 -0.25590 -0.24997 -0.22665 -0.20414 -0.06337 -0.06007 -0.04539 -0.03323 0.00639 0.03605 0.04252 0.05271 0.06132 0.06255 0.06405 0.07805 0.08058 0.08781 0.09441 0.10048 0.11648 0.11760 0.12192 0.13636 0.15038 0.15884 0.17025 0.17084 0.17270 0.17991 0.18328 0.19678 0.19919 0.20021 0.20360 0.21221 0.21643 0.22127 0.24620 0.25356 0.26960 0.27708 0.28725 0.28929 0.29234 0.30762 0.31181 0.31863 0.33843 0.35002 0.35351 0.35624 0.36798 0.36993 0.37481 0.38307 0.38669 0.39787 0.40231 0.40960 0.42017 0.42701 0.43677 0.43709 0.44593 0.45564 0.45760 0.46691 0.47486 0.48061 0.48298 0.50680 0.50988 0.52829 0.52944 0.56072 0.57978 0.59576 0.62944 0.64151 0.67635 0.70140 0.70530 0.74453 0.74815 0.78630 0.81352 0.84224 0.86448 0.90528 0.91925 0.94355 0.94704 0.94803 0.97121 0.98623 0.99484 1.02821 1.04905 1.09222 1.10058 1.10696 1.12640 1.15580 1.15978 1.16961 1.19726 1.20121 1.23654 1.27229 1.34756 1.38750 1.42020 1.45896 1.72475 7.34718 8.08789 22.29207 22.48904 22.51754 22.57038 22.58418 22.61777 22.65911 22.66494 22.66809 22.66907 22.69124 22.77455 41.51384 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 Br Br O 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 0.044347 0.001892 -0.388494 -0.172499 -0.429427 -0.429255 -0.401544 -0.401739 -0.384979 0.476659 0.155092 -0.310604 -0.383842 -0.271796 -0.178777 0.137594 0.223131 0.205226 0.205301 0.223262 0.193235 0.209406 0.209490 0.193215 0.193769 0.206244 0.253535 0.272832 0.348729 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 Br Br O C C C C C C C C C C C C 0.044347 0.001892 -0.039766 -0.034906 -0.001069 -0.000693 0.001096 0.000967 0.015035 0.476659 0.155092 -0.057069 -0.383842 -0.271796 0.094055 0.00000 -1.82824748e+00 -1.29658888e-01 -6.13267281e-05 2.06560940e+02 -4.60435143e+00 1.95015654e+02 9.75466399e-02 4.08055585e-03 9.35895354e+01 -15.2653 -0.0001 0.0001 0.0004 5.1131 9.0352 12.4750 60.4042 64.7068 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 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 1.0362 60.3901 64.6896 96.6311 112.7407 143.8408 156.1335 208.2016 224.2746 250.9082 263.7517 280.7500 331.9051 347.1928 350.5265 358.8059 428.8057 434.6025 484.0040 545.9219 547.9503 561.3985 600.7745 676.7401 746.5751 776.4033 781.9008 803.8336 839.1310 868.9233 870.9660 880.8016 895.1641 903.0472 920.6542 994.2896 1047.6320 1049.1469 1069.8473 1073.1031 1101.4155 1111.1505 1131.5047 1164.4163 1183.3451 1233.5371 1243.0341 1251.6008 1257.5072 1274.6319 1288.3065 1303.1554 1321.9116 1335.3512 1342.3456 1347.0934 1354.9317 1389.2596 1396.6412 1440.7018 1459.7204 1462.2711 1463.4117 1469.6480 1477.7739 1555.3754 1598.3142 2892.8043 2964.7164 2965.3564 2969.0241 2974.5134 2977.8818 3029.6759 3032.4094 3036.2500 3039.3500 3047.6935 3158.2732 3183.8980 3554.6540 3.4494 4.5554 4.9842 7.2680 15.5450 5.4936 3.5256 9.3594 1.7859 5.0620 3.9959 6.1498 3.2851 2.7703 1.1060 6.9967 3.0498 2.9783 1.6680 3.9110 4.5929 4.5513 4.5509 6.9326 6.0768 2.5456 1.4521 5.9538 2.8056 1.7196 1.4084 1.5100 1.3332 3.1949 2.0317 2.4579 1.2334 1.8024 1.3705 2.1009 2.0505 2.4481 1.9665 2.9519 1.4523 1.4246 1.3999 1.3596 1.6099 1.7000 1.2028 1.4598 1.3387 1.3709 1.4962 1.5600 1.8070 2.4296 4.0490 3.3324 1.0882 1.0973 1.0887 1.0825 1.0989 7.1186 7.6755 1.0804 1.0640 1.0668 1.0607 1.0609 1.0620 1.0964 1.0950 1.1001 1.1032 1.1037 1.0915 1.0933 1.0650 0.0000 0.0098 0.0123 0.0400 0.1164 0.0670 0.0506 0.2390 0.0529 0.1878 0.1638 0.2856 0.2132 0.1968 0.0801 0.5307 0.3304 0.3314 0.2302 0.6868 0.8125 0.8451 0.9678 1.8706 1.9956 0.9041 0.5230 2.2666 1.1639 0.7650 0.6295 0.6902 0.6294 1.5351 1.0146 1.4317 0.7976 1.1689 0.9242 1.4254 1.4656 1.7808 1.4834 2.3582 1.1982 1.2772 1.2744 1.2548 1.5000 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