Gaussian 09 GINC-KIMIK2024 CBGUSER 000052694 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.98899999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21150.inp" -scrdir="/scratch/" chk=000052694.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 3 19 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 1.9536 1.4343 0.9725 1.4914 1.5321 1.0971 1.3949 1.3951 1.0938 1.0944 1.3949 1.0865 1.3949 1.0867 1.3948 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 107.3046 108.9386 109.1995 106.2346 112.0179 109.6433 110.6247 120.0014 120.0035 119.9951 110.6105 106.6007 105.2294 112.4189 111.9925 109.6091 120.0126 121.5981 118.3835 119.9899 120.6977 119.3122 119.9906 120.0204 119.9886 120.0038 120.007 119.9891 120.008 119.9965 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 -179.1253 -56.4972 62.8354 30.9364 -149.0761 -89.9802 90.0073 146.8051 -33.2074 61.5384 -179.4263 -55.4983 -177.696 -58.6607 65.2672 -55.0367 63.9986 -172.0735 179.9916 0.8814 0.0041 -179.1061 -179.9827 -0.1123 0.0048 179.8752 -0.0073 -179.7851 179.1313 -0.6465 -0.0106 179.9462 -179.8827 0.0741 0.0015 -179.9258 179.7794 -0.148 0.0074 179.9348 -179.9494 -0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2931 LenP2D= 10624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 9.80D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00459 0.00912 0.01659 0.02153 0.02157 0.02157 0.02159 0.02163 0.02167 0.02171 0.02217 0.04632 0.05613 0.05982 0.06223 0.07788 0.13845 0.15564 0.15971 0.15999 0.16003 0.16010 0.16034 0.16147 0.18100 0.18258 0.20019 0.22004 0.22091 0.22704 0.23708 0.24794 0.29795 0.33959 0.34230 0.34499 0.34967 0.35211 0.35239 0.35266 0.35277 0.35677 0.41420 0.42238 0.42624 0.46264 0.46324 0.46582 0.49267 0.53567 RFO step: Lambda=-4.64037781D-08. 1 2 0.00095859 0.00000078 0.00000065 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.86848 2.76261 1.87693 2.88543 2.91293 2.09903 2.67578 2.67829 2.07832 2.07963 2.67003 2.06704 2.66930 2.07452 2.67298 2.07075 2.67332 2.07044 2.07072 1.89022 1.89095 1.94124 1.92916 1.88893 1.91703 1.89613 2.10660 2.08930 2.08663 1.92966 1.82885 1.83120 1.96791 1.95059 1.94680 2.09494 2.07325 2.11457 2.10056 2.09317 2.08935 2.10030 2.08975 2.09312 2.09438 2.09278 2.09600 2.08954 2.09760 2.09602 -3.03668 -0.96262 1.14522 0.44245 -2.73812 -1.66440 1.43821 2.55127 -0.62930 1.10626 -3.13613 -0.92663 -3.10165 -1.06086 1.14864 -1.02089 1.01990 -3.05378 3.10426 -0.06854 0.00158 3.11197 -3.10113 0.05656 0.00194 -3.12356 -0.00611 3.13069 -3.11574 0.02106 -0.00095 -3.13445 3.12458 -0.00891 0.00708 3.14028 -3.12971 0.00349 -0.00354 -3.13675 3.12994 -0.00327 0.00000 0.00007 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00071 0.00024 0.00012 0.00002 0.00010 -0.00002 -0.00001 0.00006 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00020 -0.00004 -0.00018 -0.00001 0.00004 0.00016 0.00003 0.00007 -0.00006 -0.00001 -0.00013 0.00018 0.00026 -0.00015 -0.00010 -0.00002 -0.00001 -0.00016 0.00017 0.00001 -0.00004 0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00159 -0.00167 -0.00176 -0.00074 -0.00095 -0.00053 -0.00074 -0.00069 -0.00090 0.00076 0.00081 0.00057 0.00063 0.00068 0.00044 0.00087 0.00092 0.00068 -0.00017 -0.00035 0.00004 -0.00014 0.00012 0.00035 -0.00009 0.00015 -0.00002 0.00002 0.00017 0.00021 0.00012 0.00010 -0.00011 -0.00014 0.00005 0.00005 0.00001 0.00001 -0.00010 -0.00010 -0.00008 -0.00007 0.00037 0.00003 -0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00016 -0.00007 -0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00005 -0.00003 -0.00005 -0.00004 0.00010 -0.00010 0.00011 -0.00003 -0.00009 0.00012 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00074 -0.00075 -0.00076 -0.00089 -0.00090 -0.00086 -0.00086 -0.00090 -0.00090 0.00007 0.00005 0.00020 0.00001 -0.00002 0.00013 0.00008 0.00005 0.00020 -0.00023 -0.00001 -0.00022 0.00000 0.00022 0.00006 0.00021 0.00005 0.00011 0.00014 -0.00011 -0.00008 -0.00008 -0.00012 0.00008 0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00005 0.00001 -0.00001 -0.00034 0.00027 0.00009 -0.00003 0.00012 -0.00006 -0.00001 0.00005 0.00001 -0.00003 -0.00005 0.00000 -0.00008 0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00036 -0.00011 -0.00019 -0.00001 0.00008 0.00021 0.00003 0.00006 -0.00010 0.00003 -0.00016 0.00013 0.00023 -0.00005 -0.00019 0.00009 -0.00004 -0.00025 0.00030 -0.00003 -0.00002 0.00005 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00233 -0.00242 -0.00251 -0.00163 -0.00185 -0.00139 -0.00160 -0.00159 -0.00180 0.00083 0.00086 0.00077 0.00063 0.00066 0.00057 0.00095 0.00097 0.00089 -0.00040 -0.00036 -0.00018 -0.00014 0.00033 0.00041 0.00012 0.00019 0.00009 0.00016 0.00006 0.00013 0.00004 -0.00002 -0.00004 -0.00010 0.00007 0.00008 0.00000 0.00001 -0.00013 -0.00014 -0.00007 -0.00008 3.86814 2.76288 1.87702 2.88540 2.91305 2.09897 2.67577 2.67834 2.07833 2.07960 2.66998 2.06704 2.66922 2.07454 2.67292 2.07076 2.67333 2.07044 2.07071 1.88986 1.89084 1.94105 1.92915 1.88901 1.91724 1.89616 2.10666 2.08920 2.08667 1.92950 1.82898 1.83143 1.96786 1.95039 1.94689 2.09489 2.07300 2.11486 2.10053 2.09314 2.08940 2.10033 2.08968 2.09317 2.09438 2.09276 2.09601 2.08955 2.09760 2.09600 -3.03901 -0.96504 1.14271 0.44082 -2.73997 -1.66579 1.43661 2.54968 -0.63111 1.10709 -3.13527 -0.92585 -3.10102 -1.06020 1.14922 -1.01995 1.02087 -3.05290 3.10385 -0.06890 0.00140 3.11183 -3.10079 0.05697 0.00206 -3.12337 -0.00602 3.13086 -3.11569 0.02119 -0.00091 -3.13447 3.12455 -0.00901 0.00715 3.14036 -3.12972 0.00350 -0.00367 -3.13690 3.12987 -0.00335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.003599 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230546e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 3 19 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 2.0471 1.4619 0.9932 1.5269 1.5415 1.1108 1.416 1.4173 1.0998 1.1005 1.4129 1.0938 1.4125 1.0978 1.4145 1.0958 1.4147 1.0956 1.0958 -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 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 3 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 108.3016 108.3434 111.225 110.5325 108.2275 109.8375 108.6402 120.699 119.7083 119.5553 110.5615 104.7856 104.9203 112.753 111.7604 111.5434 120.031 118.7885 121.1557 120.3531 119.9295 119.711 120.3385 119.734 119.9269 119.9993 119.9073 120.0918 119.7216 120.1836 120.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 -173.9889 -55.1541 65.6165 25.3503 -156.8829 -95.3634 82.4034 146.1768 -36.0565 63.3842 -179.6868 -53.0919 -177.7116 -60.7826 65.8124 -58.4929 58.4361 -174.9689 177.8608 -3.9271 0.0906 178.3028 -177.6814 3.2405 0.1111 -178.967 -0.35 179.3755 -178.519 1.2065 -0.0547 -179.5907 179.0255 -0.5106 0.4057 179.9251 -179.3193 0.2001 -0.2029 -179.7227 179.3323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.172009 0.000000 2.875980 1.434271 0.000000 4.246217 2.381165 1.491412 0.000000 1.953650 2.418609 1.532077 2.506953 0.000000 5.075103 2.744836 2.500091 1.394886 3.333315 0.000000 5.040289 3.627446 2.500260 1.395052 3.333707 2.416097 0.000000 6.391874 4.109152 3.781959 2.416155 4.556928 1.394873 2.790010 0.000000 6.364173 4.744329 3.781957 2.416053 4.557066 2.789632 1.394907 2.416038 0.000000 6.944596 4.936720 4.281176 2.789765 5.058878 2.415781 2.416113 1.394763 1.394925 0.000000 3.006425 2.034818 1.097064 2.127887 2.175984 3.340266 2.642092 4.498850 4.007793 4.763507 0.000000 2.496815 3.384765 2.195855 2.787757 1.093774 3.771175 3.170478 4.790910 4.333762 5.023093 2.573243 0.000000 2.477464 2.670722 2.191089 2.832432 1.094430 3.207311 3.839775 4.389912 4.871003 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21212 0.76846 0.96958 1.36273 1.33935 0.18471 0.54679 0.53873 0.02497 0.02022 0.02106 1.13229 0.85950 0.94130 0.91549 1.06552 1.07220 1.32715 0.26481 0.34605 0.51493 1.17436 0.81398 0.74430 0.58843 0.90618 0.77559 0.90587 0.13035 0.01464 0.14190 1.17432 0.81393 0.75901 0.35526 0.89577 0.92549 0.80129 -0.17623 -0.16918 0.15156 1.17443 0.81405 0.73283 0.80297 0.71372 0.98058 0.92495 0.09273 0.37626 0.15045 1.17435 0.81400 0.75372 0.53750 0.93042 0.93239 0.77035 0.06402 0.18263 0.21391 1.17434 0.81403 0.75155 0.53670 0.92736 0.92149 0.78944 0.10294 0.17625 0.24512 1.17438 0.81410 0.75627 0.50772 0.92577 0.92353 0.77601 0.00644 0.10783 0.23301 1.17438 0.81412 0.75639 0.50257 0.92371 0.92540 0.77705 0.02932 0.10999 0.21433 1.17439 0.81413 0.75675 0.51678 0.94246 0.90604 0.77526 0.15118 -0.00683 0.21128 0.52070 0.23413 0.51247 0.18529 0.50974 0.17746 0.51565 0.21151 0.52050 0.23929 0.52045 0.24590 0.52039 0.24663 0.52034 0.24477 0.49301 0.15769 -1.0935 -1.1948 -0.6861 1.7590 -67.6952 -66.2927 -70.3676 1.1149 2.6797 -3.5292 0.4233 1.8258 -2.2491 1.1149 2.6797 -3.5292 -155.3804 11.5801 12.0961 -48.5441 15.4863 12.1647 -32.3064 4.4695 1.8497 4.4850 -2586.1079 -388.8070 -203.7180 108.6120 117.6179 58.1285 -14.6354 41.7089 -1.0769 -495.0414 -485.8057 -102.2456 -4.4586 16.1445 17.5332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.312521 0.000000 2.963659 1.461912 0.000000 4.339235 2.423554 1.526901 0.000000 2.047112 2.478896 1.541456 2.485943 0.000000 5.218383 2.774473 2.558110 1.415960 3.379754 0.000000 5.083369 3.716934 2.546583 1.417289 3.245667 2.448150 0.000000 6.521476 4.171646 3.854222 2.450265 4.577992 1.412919 2.822197 0.000000 6.414197 4.851727 3.848934 2.455045 4.480545 2.829551 1.412531 2.446661 0.000000 7.037786 5.036356 4.362294 2.836042 5.031410 2.452765 2.448410 1.414480 1.414658 0.000000 3.084406 2.123687 1.110757 2.171707 2.168958 3.404033 2.705523 4.581305 4.092211 4.859994 0.000000 2.559171 3.446773 2.212911 2.769682 1.099798 3.834021 3.034774 4.817629 4.210060 4.975039 2.531755 0.000000 2.561610 2.715281 2.201122 2.797105 1.100493 3.245565 3.728978 4.390802 4.759070 5.035434 3.099368 1.819207 0.000000 5.104004 2.397505 2.746283 2.166369 3.512297 1.093828 3.432328 2.189057 3.923007 3.450363 3.704856 4.219705 3.188932 0.000000 4.872787 4.090310 2.748144 2.183214 3.295067 3.443771 1.097791 3.919878 2.176577 3.441304 2.510905 2.855263 4.026866 4.337776 0.000000 7.301844 4.802600 4.731709 3.441419 5.414478 2.175522 3.917956 1.095791 3.440002 2.179005 5.528899 5.741784 5.068343 2.522439 5.015593 0.000000 7.128808 5.826589 4.722255 3.446217 5.265746 3.925157 2.176906 3.440939 1.095629 2.180802 4.797113 4.817066 5.626410 5.018523 2.502920 4.347255 0.000000 8.106502 6.098981 5.458036 3.931812 6.085205 3.445548 3.441736 2.181749 2.180938 1.095776 5.935394 5.973027 6.037722 4.358367 4.346157 2.512095 2.513422 0.000000 2.761250 0.993227 2.008881 3.284832 2.615926 3.733379 4.496438 5.140765 5.720500 5.989006 2.416936 3.638839 2.902035 3.290148 4.703562 5.753869 6.653575 7.061192 0.000000 2.8041851 0.3613127 0.3381383 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2932 LenP2D= 10588. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.08D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.152734303491 -398.195217008873 -0.042482705381 -398.319550631488 -0.124333622615 -398.324085263440 -0.004534631952 -398.326938809887 -0.002853546447 -398.327225504103 -0.000286694215 -398.327235723662 -0.000010219560 -398.327239337019 -0.000003613357 -398.327239361814 -0.000000024795 -398.327239371317 -0.000000009503 -398.327239372967 -0.000000001650 -398.327239373142 -0.000000000176 -398.327239373149 -0.000000000006 -398.327239373 13 3.880545757937e+02 -1.872800151084e+03 6.112937591996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26531365. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.30204212e-01 -4.70085069e-01 -2.69917121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026807795 -0.002535917 0.004532342 -0.013388379 0.023322647 0.002010364 0.011093852 -0.003280586 0.004442153 0.006032140 0.002002780 -0.000044542 -0.018788655 -0.006700972 -0.007639861 -0.000720884 0.012978050 -0.008194219 0.000352037 -0.009508812 0.001992661 -0.004455306 0.006996853 -0.003306229 -0.005509854 -0.010086878 0.001423359 -0.013692644 -0.000131726 -0.002148452 0.001155476 -0.014115212 0.001345322 -0.001520606 -0.004618806 -0.000907716 -0.003659682 0.004149411 -0.001639492 0.006620349 0.002517025 0.002925013 0.004323661 -0.004979938 0.003278205 -0.002879340 0.005517243 -0.002083515 -0.003428358 -0.005381920 0.001307759 -0.006738102 -0.000199251 -0.000868132 0.018396500 0.004056008 0.003574980 0.026807795 0.008091783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.335892144405 -398.335908103538 -0.000015959134 -398.335908119675 -0.000000016137 -398.335908191432 -0.000000071757 -398.335908223154 -0.000000031722 -398.335908224708 -0.000000001554 -398.335908224763 -0.000000000055 -398.335908224763 0.000000000001 -398.335908224768 -0.000000000006 -398.335908225 9 3.874377976234e+02 -1.858322606184e+03 6.044158029485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26530572. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 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 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 -18.770266 -9.978198 -9.963025 -9.925882 -9.916210 -9.914695 -9.913395 -9.912352 -9.908958 -0.943668 -0.787005 -0.759911 -0.712282 -0.681278 -0.655202 -0.582778 -0.555590 -0.529422 -0.474937 -0.466739 -0.427121 -0.419922 -0.401094 -0.393688 -0.380944 -0.375759 -0.347216 -0.326414 -0.314497 -0.306963 -0.290542 -0.259317 -0.252704 -0.238996 -0.232396 -0.225307 -0.072940 -0.044973 -0.036273 0.025755 0.034814 0.045216 0.065932 0.086722 0.094813 0.106058 0.121572 0.127006 0.134516 0.147714 0.152599 0.162706 0.172839 0.187999 0.194219 0.221480 0.233592 0.254295 0.265103 0.271546 0.275514 0.290326 0.308008 0.326417 0.335013 0.346156 0.361154 0.364316 0.373146 0.387837 0.393723 0.401132 0.409286 0.417060 0.429031 0.438244 0.455160 0.462953 0.481523 0.490789 0.512114 0.536390 0.586795 0.599522 0.618188 0.625141 0.657692 0.679680 0.721046 0.757372 0.784555 0.880951 0.904834 0.908722 0.914937 0.947421 0.987491 1.015395 1.024485 1.050838 1.093868 1.117112 1.145207 1.164546 1.219053 1.300753 1.318267 1.480825 1.685997 6.434148 22.298851 22.491808 22.547727 22.551311 22.607100 22.645423 22.674754 22.769181 41.503160 29.118199 15.959358 15.957511 15.954822 15.954945 15.956032 15.956219 15.955959 15.954722 2.493097 1.504083 0.899622 1.399124 1.610037 1.485143 1.483136 1.425342 1.507749 1.222227 1.266017 1.211476 1.351709 1.324378 1.214194 1.206440 1.279193 1.102208 0.993640 1.577892 1.396720 1.943419 0.794817 0.749885 1.782262 1.191720 1.535604 1.358135 1.376802 1.418847 0.679721 0.313554 0.786688 1.107604 1.551825 1.208458 1.287731 1.028322 1.119531 1.180309 1.482290 1.270450 1.293712 1.252985 1.513195 1.601056 1.005671 1.266241 1.321083 1.245539 1.208598 1.301797 1.289992 1.476969 1.775398 1.414749 2.025398 1.628366 1.711750 1.884474 1.581499 1.561245 1.867530 1.729066 1.385817 1.929505 1.893475 1.189729 1.531368 1.970452 1.755249 1.742787 1.997587 2.158479 2.065921 2.054682 3.303662 1.859466 2.261814 2.871599 2.467457 2.679464 2.795654 3.096045 3.027312 3.034436 2.933052 2.871251 2.828887 2.929521 3.010578 2.763780 2.592006 2.613778 2.562323 2.726822 2.901164 2.684924 2.905925 4.812666 3.076656 57.403647 57.408912 57.405587 57.401353 57.389251 57.388238 57.396264 57.381699 105.849044 3.874377976234D+02 PT746.600S 2017-05-18T08:51:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H 0.011262 -0.439248 -0.195593 0.468775 -0.762976 -0.373277 -0.439223 -0.225081 -0.227256 -0.241459 0.245172 0.302236 0.312796 0.272845 0.240209 0.233648 0.232980 0.234887 0.349302 0.00000 -9.91470 -9.91339 -9.91235 -9.90896 -0.94367 -0.78701 -0.75991 -0.71228 -0.68128 -0.65520 -0.58278 -0.55559 -0.52942 -0.47494 -0.46674 -0.42712 -0.41992 -0.40109 -0.39369 -0.38094 -0.37576 -0.34722 -0.32641 -0.31450 -0.30696 -0.29054 -0.25932 -0.25270 -0.23900 -0.23240 -0.22531 -0.07294 -0.04497 -0.03627 0.02575 0.03481 0.04522 0.06593 0.08672 0.09481 0.10606 0.12157 0.12701 0.13452 0.14771 0.15260 0.16271 0.17284 0.18800 0.19422 0.22148 0.23359 0.25429 0.26510 0.27155 0.27551 0.29033 0.30801 0.32642 0.33501 0.34616 0.36115 0.36432 0.37315 0.38784 0.39372 0.40113 0.40929 0.41706 0.42903 0.43824 0.45516 0.46295 0.48152 0.49079 0.51211 0.53639 0.58680 0.59952 0.61819 0.62514 0.65769 0.67968 0.72105 0.75737 0.78455 0.88095 0.90483 0.90872 0.91494 0.94742 0.98749 1.01539 1.02449 1.05084 1.09387 1.11711 1.14521 1.16455 1.21905 1.30075 1.31827 1.48082 1.68600 6.43415 22.29885 22.49181 22.54773 22.55131 22.60710 22.64542 22.67475 22.76918 41.50316 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 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 -18.77027 -9.97820 -9.96303 -9.92588 -9.91621 -9.91470 -9.91339 -9.91235 -9.90896 -0.94367 -0.78701 -0.75991 -0.71228 -0.68128 -0.65520 -0.58278 -0.55559 -0.52942 -0.47494 -0.46674 -0.42712 -0.41992 -0.40109 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1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21399 0.76823 0.95519 1.35413 1.34443 0.20698 0.56152 0.56240 0.02396 0.02317 0.02390 1.13235 0.85947 0.94365 0.92701 1.05275 1.04630 1.34036 0.27644 0.34651 0.52914 1.17443 0.81402 0.74120 0.60741 0.88786 0.76198 0.90387 0.12217 0.02159 0.13560 1.17440 0.81397 0.75654 0.40019 0.87738 0.91818 0.78968 -0.15824 -0.17313 0.16841 1.17455 0.81404 0.73735 0.80215 0.67292 0.97183 0.92203 0.12468 0.33312 0.15295 1.17439 0.81404 0.75337 0.55907 0.91860 0.93198 0.75947 0.05699 0.18901 0.21465 1.17438 0.81407 0.75081 0.55097 0.91564 0.91430 0.78390 0.09543 0.16218 0.24890 1.17442 0.81414 0.75589 0.52314 0.91299 0.92077 0.76868 0.01698 0.09290 0.23745 1.17442 0.81416 0.75614 0.51832 0.91099 0.92205 0.77028 0.03168 0.10645 0.21752 1.17443 0.81417 0.75641 0.53351 0.93249 0.89949 0.76796 0.14710 -0.01110 0.22149 0.51347 0.24917 0.50945 0.19359 0.50691 0.18762 0.51082 0.21048 0.51563 0.25205 0.51568 0.25585 0.51583 0.25573 0.51563 0.25401 0.48138 0.16420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.037907 -0.453975 -0.170135 0.432614 -0.705620 -0.371573 -0.410589 -0.217366 -0.222012 -0.235938 0.237359 0.296958 0.305467 0.278708 0.232319 0.228464 0.228436 0.230365 0.354425 0.00000 -5.69042799e-01 -4.19970579e-01 -2.12849290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4464 -1.0675 -0.5410 1.8773 -69.0339 -66.0104 -71.3296 1.9470 3.2883 -3.3018 -0.2426 2.7809 -2.5383 1.9470 3.2883 -3.3018 -165.3960 15.0782 15.3277 -49.7525 19.8086 12.7701 -34.7793 5.2202 3.3977 3.5360 -2670.1243 -420.8506 -205.6030 141.9385 130.1908 82.0537 -22.9270 47.1967 -11.7285 -509.1191 -504.6976 -110.9627 -7.9661 19.8995 24.2095 0 -398.3359082 4.813E-9 2.887E-5 -0.1803724,2.0675202,-1.8871478,1.4475688,2.4447996,-2.4548393 C01 [X(C8H9Br1O1)] -0.5690428 -0.4199706 -0.2128493 @ -0.000002229 0.000007293 0.000022031 -0.000045298 0.000104454 -0.000029999 -0.000020278 -0.000097103 0.000036879 0.000007836 0.000025021 0.000015809 -0.000003905 -0.000003287 -0.000062872 -0.000065039 0.000029912 -0.000030231 -0.000025400 -0.000022701 -0.000012335 0.000012101 -0.000046125 0.000008487 0.000023834 0.000005260 -0.000002547 0.000015290 0.000010843 -0.000006521 0.000012638 0.000022975 -0.000014832 0.000008118 0.000003406 0.000015383 0.000004258 0.000005273 0.000026834 0.000023223 -0.000012604 0.000017203 0.000006855 0.000005759 0.000010056 0.000002047 -0.000004235 -0.000012041 0.000004783 -0.000004084 -0.000002354 0.000006269 -0.000009605 -0.000011197 0.000034897 -0.000020455 0.000032249 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052694 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.98899999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21671.inp" -scrdir="/scratch/" chk=000052694-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000045 0.033692 0.013310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.691823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.1330869267 119 271 119 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.312521 0.000000 2.963660 1.461911 0.000000 4.339235 2.423554 1.526902 0.000000 2.047113 2.478896 1.541456 2.485943 0.000000 5.218384 2.774473 2.558110 1.415960 3.379754 0.000000 5.083370 3.716935 2.546583 1.417289 3.245667 2.448150 0.000000 6.521477 4.171646 3.854221 2.450264 4.577992 1.412919 2.822196 0.000000 6.414197 4.851727 3.848934 2.455045 4.480544 2.829551 1.412530 2.446661 0.000000 7.037786 5.036357 4.362294 2.836042 5.031410 2.452766 2.448410 1.414480 1.414658 0.000000 3.084406 2.123687 1.110757 2.171707 2.168959 3.404033 2.705523 4.581305 4.092210 4.859994 0.000000 2.559171 3.446773 2.212912 2.769682 1.099798 3.834021 3.034775 4.817629 4.210060 4.975040 2.531755 0.000000 2.561612 2.715281 2.201123 2.797105 1.100493 3.245564 3.728978 4.390802 4.759070 5.035434 3.099368 1.819208 0.000000 5.104004 2.397505 2.746283 2.166369 3.512296 1.093828 3.432328 2.189057 3.923007 3.450364 3.704855 4.219705 3.188931 0.000000 4.872787 4.090309 2.748144 2.183214 3.295067 3.443772 1.097791 3.919878 2.176576 3.441304 2.510904 2.855263 4.026867 4.337775 0.000000 7.301844 4.802600 4.731710 3.441419 5.414478 2.175522 3.917956 1.095792 3.440003 2.179006 5.528898 5.741784 5.068343 2.522439 5.015593 0.000000 7.128809 5.826589 4.722255 3.446217 5.265746 3.925157 2.176905 3.440939 1.095629 2.180802 4.797113 4.817066 5.626410 5.018523 2.502920 4.347255 0.000000 8.106503 6.098981 5.458036 3.931812 6.085205 3.445549 3.441736 2.181749 2.180939 1.095776 5.935394 5.973027 6.037722 4.358368 4.346158 2.512095 2.513422 0.000000 2.761251 0.993227 2.008882 3.284833 2.615927 3.733380 4.496439 5.140766 5.720501 5.989007 2.416936 3.638839 2.902035 3.290148 4.703562 5.753870 6.653575 7.061192 0.000000 C8H9BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.8041851 0.3613127 0.3381382 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= 3003 NPrTT= 14928 LenC2= 2932 LenP2D= 10588. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.08D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.178271939354 -398.211346123467 -0.033074184113 -398.328464309446 -0.117118185978 -398.332407257755 -0.003942948309 -398.335561177184 -0.003153919428 -398.335909157400 -0.000347980216 -398.335919269589 -0.000010112189 -398.335923200738 -0.000003931149 -398.335923290076 -0.000000089338 -398.335923295405 -0.000000005330 -398.335923297228 -0.000000001823 -398.335923297275 -0.000000000047 -398.335923297286 -0.000000000011 -398.335923297289 -0.000000000003 -398.335923297 14 3.874377970800e+02 -1.858322632106e+03 6.044158248018e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26530768. IVT= 62695 IEndB= 62695 NGot= 939524096 MDV= 913968032 LenX= 913968032 LenY= 913953430 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26525070. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.98D-15 1.67D-09 XBig12= 2.79D+02 8.41D+00. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.98D-15 1.67D-09 XBig12= 4.47D+01 1.43D+00. 57 vectors produced by pass 2 Test12= 4.98D-15 1.67D-09 XBig12= 2.63D-01 6.40D-02. 57 vectors produced by pass 3 Test12= 4.98D-15 1.67D-09 XBig12= 6.69D-05 2.06D-03. 34 vectors produced by pass 4 Test12= 4.98D-15 1.67D-09 XBig12= 1.47D-08 2.22D-05. 3 vectors produced by pass 5 Test12= 4.98D-15 1.67D-09 XBig12= 2.13D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 4.98D-15 1.67D-09 XBig12= 6.81D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.184 4.089 91.197 12.385 -8.873 58.246 271.469 9.452 180.738 32.962 -27.321 94.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.500S 2017-05-18T08:54:08.000+02:00 -18.77025 -9.97819 -9.96303 -9.92588 -9.91621 -9.91470 -9.91340 -9.91235 -9.90896 -0.94366 -0.78701 -0.75991 -0.71228 -0.68128 -0.65520 -0.58278 -0.55559 -0.52942 -0.47494 -0.46674 -0.42712 -0.41992 -0.40110 -0.39369 -0.38094 -0.37576 -0.34722 -0.32641 -0.31449 -0.30696 -0.29054 -0.25932 -0.25270 -0.23899 -0.23240 -0.22531 -0.07294 -0.04497 -0.03628 0.02575 0.03480 0.04522 0.06593 0.08672 0.09481 0.10606 0.12158 0.12700 0.13452 0.14772 0.15260 0.16271 0.17284 0.18799 0.19422 0.22148 0.23361 0.25430 0.26510 0.27153 0.27551 0.29031 0.30802 0.32642 0.33502 0.34616 0.36116 0.36431 0.37316 0.38785 0.39370 0.40115 0.40930 0.41708 0.42904 0.43823 0.45520 0.46295 0.48154 0.49078 0.51211 0.53644 0.58679 0.59954 0.61820 0.62514 0.65772 0.67973 0.72105 0.75740 0.78456 0.88094 0.90483 0.90873 0.91495 0.94743 0.98750 1.01541 1.02449 1.05089 1.09383 1.11711 1.14520 1.16454 1.21905 1.30075 1.31828 1.48083 1.68600 6.43413 22.29885 22.49181 22.54772 22.55131 22.60710 22.64542 22.67475 22.76918 41.50317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.037878 -0.454007 -0.169933 0.432611 -0.705731 -0.371567 -0.410687 -0.217323 -0.222030 -0.235991 0.237330 0.296973 0.305493 0.278723 0.232322 0.228441 0.228438 0.230392 0.354424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O C C C C C C C C -0.037878 -0.099584 0.067397 0.432611 -0.103265 -0.092844 -0.178365 0.011118 0.006408 -0.005599 0.00000 -5.21436148e-01 -4.84869871e-01 -1.96512489e-01 1.63183862e+02 4.08915249e+00 9.11971395e+01 1.23850574e+01 -8.87333581e+00 5.82463709e+01 -3.5915 -0.0008 -0.0008 -0.0006 7.9258 10.6932 36.4920 80.5667 87.2794 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 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 36.4798 80.5510 87.2256 172.1180 231.7738 239.7851 357.4029 399.3045 403.8878 466.2326 504.7126 552.5488 615.5877 636.9091 705.4657 763.4377 799.3940 845.5335 858.3819 928.1562 968.5665 983.0296 989.6382 1001.1642 1025.5698 1046.0425 1081.7276 1136.2714 1164.6666 1173.7537 1186.5890 1210.5589 1229.0899 1309.0857 1319.9783 1370.5199 1388.7172 1423.2626 1439.3898 1481.8411 1594.7369 1612.9431 2966.3624 3061.2965 3113.7589 3129.2223 3143.3351 3155.9101 3160.3144 3174.1135 3523.0554 4.7509 5.6287 3.4193 9.4429 4.2245 4.5275 3.0151 1.4506 2.0498 3.8008 3.0812 4.8523 6.4234 4.7200 1.8044 1.9118 2.8535 2.2959 1.2466 1.4177 1.9642 1.3878 5.9262 1.3349 2.1777 4.4485 1.6355 1.2706 1.6507 1.0748 1.1732 1.1944 1.2684 1.2424 1.3011 1.7163 4.8595 1.1236 2.1619 2.3449 6.2107 6.1100 1.0844 1.0561 1.0880 1.0868 1.0927 1.1116 1.0979 1.0973 1.0654 0.0037 0.0215 0.0153 0.1648 0.1337 0.1534 0.2269 0.1363 0.1970 0.4868 0.4624 0.8728 1.4341 1.1281 0.5291 0.6565 1.0744 0.9671 0.5412 0.7196 1.0856 0.7902 3.4196 0.7883 1.3495 2.8679 1.1275 0.9665 1.3192 0.8724 0.9732 1.0312 1.1289 1.2544 1.3357 1.8994 5.5216 1.3410 2.6390 3.0337 9.3061 9.3655 5.6222 5.8312 6.2150 6.2703 6.3612 6.5227 6.4604 6.5136 7.7908 0.6609 0.4594 1.6261 3.6941 5.0791 6.1624 19.0070 107.5451 43.1313 11.1634 10.1967 72.5141 0.3630 29.4545 61.5065 47.6701 3.9291 12.0051 0.2824 3.0962 40.9772 0.8349 0.4582 1.6915 9.2876 30.5524 5.5070 20.4645 42.4142 3.1082 6.2803 15.1791 28.5756 13.6241 9.0365 6.1585 0.6639 14.3558 12.9313 13.2124 0.5229 0.8928 32.4183 8.1341 8.8560 1.2518 27.8497 2.4606 26.6057 9.6259 9.4307 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 -0.04 0.05 -0.01 0.13 -0.24 0.00 0.10 -0.07 0.00 0.05 -0.04 0.02 -0.03 0.00 -0.11 0.08 0.15 0.10 -0.03 -0.18 -0.12 0.04 0.21 0.09 -0.08 -0.13 -0.02 -0.04 0.07 0.01 0.22 0.00 0.00 -0.04 0.10 0.05 -0.12 -0.06 -0.18 0.14 0.25 0.18 -0.06 -0.33 -0.20 0.06 0.37 0.17 -0.14 -0.24 -0.02 -0.08 0.12 -0.01 0.14 -0.22 0.06 0.09 0.04 0.00 -0.17 -0.14 -0.01 -0.17 -0.12 -0.02 -0.12 -0.13 0.08 -0.20 -0.04 0.02 -0.05 -0.06 -0.11 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