Gaussian 09 GINC-KIMIK2026 CBGUSER 000299593 EM64L-G09RevD.01 19-Apr-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 153.96419999999995 0 1 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24604.inp" -scrdir="/scratch/" chk=000299593.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 6 3 4 5 6 8 9 10 11 12 13 14 15 7 16 17 1.9353 1.5015 1.4942 1.4939 1.5004 1.1112 1.1103 1.1028 1.0981 1.1027 1.1027 1.0981 1.1025 1.3233 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 8 2 2 2 10 10 11 2 2 2 13 13 14 1 1 3 6 6 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 7 7 16 17 17 111.3298 111.5232 110.4648 102.4652 112.8615 113.8617 110.3809 110.8975 106.4322 108.9138 115.1515 108.4711 108.9289 106.5991 108.4421 108.5593 115.2408 108.7853 108.3668 106.5917 108.9566 108.8858 122.4905 128.6237 123.9748 123.283 112.7422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 9 9 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 6 8 9 10 11 12 10 11 12 13 14 15 13 14 15 1 7 1 7 1 7 16 17 16 17 -111.2387 130.0578 8.5785 124.88 6.1765 -115.3028 57.7121 -64.9517 173.3596 -177.8085 59.5277 -62.1609 -175.1531 63.128 -59.5354 60.4783 -61.2407 176.0959 -1.8565 178.2228 118.5799 -61.3407 -123.7182 56.3611 -0.0851 179.9559 179.8259 -0.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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 17 17 17 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= 1891 NPrTT= 9073 LenC2= 1866 LenP2D= 6947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 3.29D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00410 0.00446 0.00477 0.01141 0.01976 0.02993 0.03127 0.04954 0.06401 0.06801 0.06860 0.07317 0.07364 0.09684 0.13487 0.15481 0.15705 0.15967 0.16005 0.16058 0.16092 0.16116 0.16546 0.16841 0.18139 0.19765 0.23731 0.24708 0.28703 0.31579 0.32603 0.32799 0.33176 0.33289 0.33388 0.33422 0.33432 0.33750 0.33974 0.35113 0.35747 0.37073 0.47020 0.64428 RFO step: Lambda=-1.52214272D-07. 1 2 3 0.00141558 0.00000105 0.00000000 0.00000336 0.00000328 0.00000328 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.73890 2.78244 2.78439 2.78467 2.86651 2.09253 2.12302 2.08513 2.11768 2.08654 2.08708 2.11714 2.08760 2.55525 2.06479 2.07308 1.98489 1.96959 1.97797 1.99262 1.87985 1.96553 1.89648 1.85535 1.86960 1.91824 1.97682 1.90826 1.88649 1.88473 1.88690 1.90893 1.98480 1.91705 1.88009 1.88302 1.88703 1.99714 2.08127 2.20433 2.14259 2.08468 2.05591 -1.11755 3.05801 1.00043 2.88117 0.77354 -1.28403 0.97211 -1.13983 3.03801 -3.03075 1.14049 -0.96485 -3.03055 1.15021 -0.96702 0.96471 -1.13772 3.02823 -1.02781 2.14641 1.07054 -2.03842 3.07755 -0.03142 -0.01142 3.13015 3.09613 -0.04549 0.00002 0.00003 0.00009 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00010 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00010 -0.00012 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00008 0.00006 0.00009 0.00011 -0.00007 -0.00002 -0.00016 0.00003 -0.00017 0.00007 0.00006 -0.00010 0.00004 -0.00002 0.00011 0.00002 -0.00024 -0.00023 -0.00034 0.00045 -0.00003 -0.00008 -0.00022 0.00016 -0.00035 -0.00003 -0.00017 0.00004 0.00011 -0.00009 0.00014 0.00009 0.00000 -0.00008 0.00015 -0.00016 0.00001 0.00001 0.00013 -0.00017 -0.00001 0.00050 -0.00049 -0.00051 -0.00050 -0.00001 0.00037 0.00038 0.00087 0.00066 0.00065 0.00056 -0.00018 -0.00019 -0.00028 0.00038 0.00013 0.00019 0.00120 0.00096 0.00101 0.00105 0.00198 0.00115 0.00209 0.00073 0.00166 -0.00004 0.00010 -0.00101 -0.00087 0.00011 0.00004 0.00029 0.00004 -0.00004 0.00013 0.00009 0.00000 0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00010 0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00013 0.00005 0.00002 -0.00012 -0.00007 -0.00003 0.00001 0.00008 -0.00012 0.00011 -0.00010 0.00001 -0.00016 -0.00016 0.00013 0.00009 0.00002 0.00009 0.00010 -0.00003 -0.00005 0.00011 0.00028 -0.00039 0.00072 0.00076 0.00075 0.00081 0.00085 0.00083 -0.00017 -0.00037 -0.00035 -0.00024 -0.00045 -0.00043 0.00007 0.00018 0.00008 0.00018 0.00029 0.00018 0.00066 -0.00019 0.00072 -0.00012 0.00060 -0.00025 -0.00049 -0.00117 0.00040 -0.00028 0.00003 0.00010 0.00038 0.00015 -0.00012 0.00010 -0.00007 0.00003 -0.00016 0.00001 0.00003 -0.00010 0.00006 -0.00011 0.00017 0.00002 -0.00029 -0.00021 -0.00035 0.00058 0.00003 -0.00006 -0.00034 0.00009 -0.00037 -0.00001 -0.00009 -0.00008 0.00022 -0.00019 0.00015 -0.00007 -0.00016 0.00005 0.00023 -0.00015 0.00010 0.00011 0.00010 -0.00022 0.00011 0.00078 -0.00088 0.00021 0.00026 0.00073 0.00118 0.00123 0.00170 0.00049 0.00027 0.00020 -0.00042 -0.00064 -0.00071 0.00045 0.00031 0.00026 0.00139 0.00125 0.00120 0.00171 0.00179 0.00188 0.00196 0.00133 0.00141 -0.00053 -0.00107 -0.00062 -0.00116 3.73893 2.78254 2.78477 2.78482 2.86639 2.09263 2.12295 2.08516 2.11753 2.08656 2.08711 2.11704 2.08767 2.55514 2.06496 2.07311 1.98460 1.96938 1.97763 1.99320 1.87988 1.96548 1.89613 1.85544 1.86923 1.91822 1.97673 1.90817 1.88672 1.88454 1.88705 1.90886 1.98463 1.91709 1.88033 1.88288 1.88713 1.99725 2.08137 2.20411 2.14270 2.08546 2.05502 -1.11734 3.05826 1.00117 2.88236 0.77477 -1.28233 0.97260 -1.13955 3.03821 -3.03117 1.13986 -0.96556 -3.03010 1.15052 -0.96677 0.96610 -1.13647 3.02943 -1.02610 2.14820 1.07242 -2.03646 3.07887 -0.03001 -0.01195 3.12908 3.09551 -0.04665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000031 0.005504 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.262556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 6 3 4 5 6 8 9 10 11 12 13 14 15 7 16 17 1.9785 1.4724 1.4734 1.4736 1.5169 1.1073 1.1235 1.1034 1.1206 1.1042 1.1044 1.1203 1.1047 1.3522 1.0926 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 3 3 4 2 2 2 6 6 8 2 2 2 10 10 11 2 2 2 13 13 14 1 1 3 6 6 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 7 7 16 17 17 113.7256 112.8494 113.3296 114.1685 107.7075 112.6168 108.6601 106.3036 107.1204 109.9069 113.2634 109.3352 108.0881 107.9868 108.1117 109.3739 113.7206 109.8388 107.7213 107.8892 108.1187 114.4274 119.2482 126.2987 122.7616 119.4436 117.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 9 9 1 1 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 6 8 9 10 11 12 10 11 12 13 14 15 13 14 15 1 7 1 7 1 7 16 17 16 -64.0308 175.2109 57.3206 165.079 44.3208 -73.5695 55.6981 -65.3072 174.0652 -173.6492 65.3455 -55.2821 -173.6375 65.902 -55.4064 55.274 -65.1865 173.505 -58.8894 122.98 61.3375 -116.7931 176.3304 -1.8002 -0.6541 179.3443 177.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 153.96419999999995 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.478468 0.000000 2.806444 1.501516 0.000000 3.348213 1.494212 2.473735 0.000000 3.515400 1.493880 2.476308 2.454632 0.000000 1.935296 2.340540 1.500351 3.342495 3.469749 0.000000 2.871895 3.643248 2.545733 4.556663 4.704916 1.323296 0.000000 3.547056 2.187599 1.111154 3.309668 2.511392 2.155666 2.912554 0.000000 3.591934 2.199096 1.110270 2.528669 3.226776 2.161509 2.892751 1.779137 0.000000 3.217558 2.125327 2.689852 1.102773 3.406030 3.193161 4.251820 3.717810 2.520340 0.000000 4.354532 2.198453 2.837687 1.098095 2.775298 4.005565 5.130446 3.472517 2.583509 1.790969 0.000000 3.633024 2.119609 3.415729 1.102724 2.698710 4.128347 5.392629 4.191351 3.614885 1.768303 1.785479 0.000000 3.806259 2.120436 3.419539 2.685948 1.102699 4.243320 5.530653 3.593024 4.131968 3.677138 3.098539 2.457834 0.000000 4.491033 2.199224 2.828198 2.789513 1.098115 4.108772 5.257681 2.633336 3.309416 3.806136 2.662836 3.140002 1.784630 0.000000 3.497232 2.123212 2.705770 3.404147 1.102533 3.421979 4.527312 2.432629 3.658264 4.228359 3.800700 3.676110 1.768006 1.791099 0.000000 3.057232 4.441078 3.533888 5.335573 5.517161 2.126594 1.082083 3.925293 3.916039 4.932654 6.018277 6.068413 6.244252 6.178038 5.267164 0.000000 3.895485 4.219186 2.865945 5.065638 5.185411 2.119429 1.081631 2.988729 2.941036 4.783931 5.443627 6.013434 6.123647 5.546174 5.012063 1.801600 0.000000 2.3657493 1.3877632 1.0715531 -9.89091 -0.84622 -0.75652 -0.68341 -0.64093 -0.63934 -0.54598 -0.48880 -0.43500 -0.42965 -0.42287 -0.38643 -0.38164 -0.36493 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-0.33617 0.37209 -0.54281 -0.31851 -0.85175 1.19731 0.37398 -0.10200 0.21073 -0.09356 0.27874 -0.26075 -0.05816 -1.32547 -0.37332 1.24153 0.19822 0.32945 -0.03493 0.37573 0.41700 -0.03897 -0.03809 -0.08661 0.09214 0.07661 0.04083 -0.37596 0.53479 -0.72350 -0.81729 0.05356 0.94889 0.78820 -0.69997 -0.53812 0.69064 1.50345 0.17910 -1.44630 0.06151 -0.28604 1.18648 0.11584 0.34378 0.04526 -0.00229 -0.12736 0.08389 0.07029 0.00168 0.03587 -0.00009 -0.00035 -0.00007 -0.00003 -0.00008 -0.00035 0.00563 0.03468 -0.04258 0.08374 0.00661 0.06532 -0.11127 -0.09808 -0.00606 -0.02877 -0.17863 0.07748 -0.00682 0.00000 -0.00375 -0.01181 -0.16691 -0.00095 -0.00142 0.00060 0.01530 -0.00121 -0.07337 0.00392 0.00784 -0.01924 -0.00325 -0.03323 0.02423 -0.05761 -0.03535 0.00396 -0.00261 -0.01841 0.03988 -0.03941 0.07010 0.01007 -0.04124 0.10235 -0.04443 -0.07591 0.03135 0.01117 -0.09066 0.00552 0.01871 0.08688 0.02708 -0.05744 -0.00999 0.06626 0.01679 0.01655 0.08260 0.01110 -0.07579 -0.10208 -0.04666 0.14096 -0.10369 0.00433 -0.00567 -0.07649 0.31589 -0.15752 -0.01864 0.03962 0.01407 -0.02581 0.05979 0.02145 -0.14531 -1.46882 0.10916 -0.00902 -0.17838 0.09464 0.09135 0.02636 -0.00139 -0.00012 -0.00891 0.00201 0.00540 0.00074 0.00095 -0.00029 0.00022 0.00097 0.00269 -0.00860 0.01547 -0.02489 0.01978 0.00211 0.00529 -0.04254 -0.04072 -0.00116 0.00506 -0.08945 0.04472 -0.00599 0.00153 -0.00205 -0.00039 -0.13325 -0.00145 -0.01576 0.00028 -0.00110 -0.00315 -0.12618 -0.17056 -0.04951 0.10832 0.03144 -0.42807 0.27945 -0.46060 -0.19430 -0.49467 -0.03263 -0.03472 0.08098 -0.17948 0.99763 0.04309 -0.51018 1.03508 -0.98171 -1.10869 0.49376 0.27384 -1.14742 0.34661 0.09910 0.56043 -0.12070 0.68055 -0.18211 0.41254 0.00646 0.11375 1.19865 0.17853 0.55569 -0.19207 -2.10307 1.40553 -0.77628 0.06327 0.04573 -0.20574 -1.23855 0.28625 0.14073 0.13702 0.00552 -0.00086 0.04221 -0.01346 0.23257 3.26808 -1.52975 -0.20175 0.77151 -0.39494 -0.97185 -0.08870 -0.00396 0.00574 0.08558 -0.03678 -0.03204 -0.00002 -0.00030 -0.00028 -0.00003 -0.00003 -0.00031 0.00651 0.03404 -0.05874 0.07893 0.00677 0.04929 -0.12982 -0.04787 0.01267 0.15759 0.11480 0.05037 -0.00340 0.00590 0.00369 0.07713 0.15458 0.00042 -0.02740 -0.00056 -0.00503 0.00125 0.08646 -0.02090 -0.00420 0.01160 0.02618 0.00430 -0.00251 0.04011 -0.03860 -0.05322 0.00597 0.00779 -0.04785 0.03322 0.03277 -0.02535 -0.02980 0.10237 0.06479 -0.02140 -0.04434 -0.03744 0.10186 -0.10574 0.00179 0.02698 0.02403 -0.06172 -0.01534 0.07488 0.02063 0.01592 0.05079 0.00590 -0.13090 -0.08960 0.11610 -0.01100 -0.06060 -0.00664 -0.03202 -0.05154 0.33743 -0.30649 -0.02271 -0.05791 0.03473 -0.08937 0.05209 -0.01949 -0.05790 0.07235 -1.45881 -0.17543 -0.10592 -0.03575 0.02261 0.02589 0.00155 0.00113 0.00327 0.00528 0.00209 -0.00041 -0.00035 0.00199 -0.00004 -0.00037 0.00118 -0.00107 -0.00458 0.00619 0.03148 0.00191 0.02901 -0.07166 -0.02557 0.00591 0.06584 0.05880 0.02876 -0.00093 0.00329 0.00202 0.06179 0.13980 -0.00025 -0.02142 -0.00044 -0.03549 -0.00053 0.19447 -0.03802 0.01363 -0.03788 0.09853 -0.26995 0.17177 -0.08354 -0.38528 -0.50178 0.09203 -0.21397 -0.47878 0.24541 0.68241 -0.31976 -0.42945 1.42921 1.11440 0.15231 -0.63444 -0.43066 1.29149 -0.77532 0.02785 0.16726 0.41457 -1.23127 -0.25142 0.04671 0.14654 0.03315 -0.38551 -0.06098 -0.68195 -0.05491 2.31829 -1.46697 0.44529 -0.06712 0.03670 0.23486 -0.93935 0.59421 0.01080 0.55106 -0.10723 0.00565 0.06015 0.00918 0.10238 -0.98347 3.66537 0.48978 -0.46405 0.41336 0.56308 -0.05494 -0.01362 -0.00786 -0.07134 -0.07982 0.01568 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.21336 0.77473 1.38121 1.13064 1.13145 0.52437 0.36140 0.36358 0.04754 0.02575 0.02539 1.15964 0.83060 0.84897 0.77007 0.99731 1.01308 0.94138 0.22455 0.22463 0.14749 1.17431 0.81421 0.73216 0.65323 0.84666 0.90743 0.89445 0.07998 0.16419 0.14820 1.17430 0.81433 0.73484 0.68487 0.92018 0.89001 0.86566 0.19850 0.18626 0.15200 1.17430 0.81434 0.73504 0.68647 0.86847 0.90066 0.90636 0.15514 0.17642 0.20364 1.17467 0.81389 0.77100 0.46855 0.95255 0.77404 0.77926 0.01187 0.09020 0.10486 1.17432 0.81428 0.74683 0.57197 0.94475 0.86289 0.85893 0.16377 0.23498 0.22325 0.50827 0.24630 0.50887 0.24699 0.51372 0.24435 0.51602 0.27394 0.51343 0.25255 0.51365 0.25570 0.51630 0.27449 0.51426 0.24819 0.51355 0.23909 0.51527 0.25445 1.9219 2.0094 -1.6276 3.2219 -50.6793 -53.0764 -52.6100 -2.0742 2.5846 -0.3886 1.4426 -0.9545 -0.4881 -2.0742 2.5846 -0.3886 3.4097 11.7999 -36.9348 5.4773 5.4463 -15.3394 5.8334 4.5765 -13.0795 2.0831 -801.6743 -303.4522 -328.9955 -26.5383 -1.6989 -16.9087 35.3224 -15.2928 35.3343 -193.8464 -196.4293 -99.1001 6.4946 -2.7280 -10.1542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.96419999999995 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.343717 0.000000 2.949211 1.472404 0.000000 3.999730 1.473437 2.466741 0.000000 4.546608 1.473586 2.454479 2.462149 0.000000 1.978542 2.509542 1.516891 3.052233 3.807482 0.000000 2.890906 3.621271 2.560831 3.790668 4.921957 1.352182 0.000000 3.125000 2.094263 1.107319 3.396762 2.564804 2.145217 3.233696 0.000000 3.912776 2.168502 1.123453 2.760594 2.873442 2.126008 2.633005 1.794640 0.000000 3.523319 2.120296 2.697847 1.103402 3.408181 2.682909 3.212355 3.720410 3.054525 0.000000 4.867858 2.175115 2.830171 1.120630 2.824296 3.549660 4.018949 3.790607 2.660646 1.800313 0.000000 4.590880 2.113641 3.407080 1.104152 2.679456 4.004030 4.811641 4.200654 3.790954 1.785799 1.801186 0.000000 5.067475 2.114476 3.398968 2.680161 1.104437 4.597030 5.731577 3.573854 3.873004 3.663091 3.139325 2.421425 0.000000 5.379286 2.180567 2.826087 2.829627 1.120341 4.290716 5.212467 2.984331 2.799101 3.849164 2.735925 3.141139 1.796722 0.000000 4.518396 2.120559 2.679077 3.408643 1.104711 4.010301 5.218019 2.309736 3.229608 4.223276 3.844406 3.662412 1.785983 1.801482 0.000000 3.020141 4.530227 3.557659 4.617576 5.890658 2.149717 1.092639 4.145677 3.722965 3.862066 4.922272 5.562352 6.640999 6.258295 6.153087 0.000000 3.919179 3.902824 2.802635 3.931632 5.063950 2.119016 1.097029 3.530113 2.407113 3.494167 3.845868 5.013577 5.929438 5.116430 5.448827 1.874891 0.000000 2.6522574 0.9733269 0.8370725 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= 91 91 91 91 91 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1891 NPrTT= 9073 LenC2= 1870 LenP2D= 6938. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 3.01D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -264.067626217836 -264.114102193654 -0.046475975818 -264.213531456634 -0.099429262980 -264.212527812360 0.001003644274 -264.219083429878 -0.006555617518 -264.219481530277 -0.000398100400 -264.219489751953 -0.000008221675 -264.219489997691 -0.000000245738 -264.219490013432 -0.000000015741 -264.219490014184 -0.000000000752 -264.219490014449 -0.000000000265 -264.219490014455 -0.000000000006 -264.219490014459 -0.000000000003 -264.219490014 13 2.543529023842e+02 -1.186037203728e+03 3.787931404751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9724084. IVT= 44519 IEndB= 44519 NGot= 939524096 MDV= 930716187 LenX= 930716187 LenY= 930707465 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.56125035e-01 7.90568329e-01 -6.40345881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.038943549 -0.026404738 0.020898329 0.058472945 0.039827970 -0.031255237 0.009471759 -0.006919259 0.005271180 -0.009659649 -0.012121641 0.005704970 -0.009802588 -0.008994879 0.009298037 0.003730373 -0.000808756 0.002288188 -0.029568052 0.003906938 -0.006292938 0.001780857 -0.002185471 0.004118891 0.001460636 -0.002160048 0.002236732 -0.001428928 0.001550334 0.000085294 0.005825229 0.006360461 -0.005343157 0.001611534 -0.001356526 0.000747858 0.001628884 -0.000244490 0.001782553 0.005908527 0.006970804 -0.004645230 -0.001029655 -0.000267535 -0.002079812 -0.004872015 -0.006245305 0.005545054 0.005413693 0.009092139 -0.008360712 0.058472945 0.014568464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -264.258634668576 -264.258692580893 -0.000057912316 -264.258692294657 0.000000286235 -264.258693026194 -0.000000731537 -264.258693045420 -0.000000019225 -264.258693059036 -0.000000013616 -264.258693059906 -0.000000000870 -264.258693059911 -0.000000000005 -264.258693059917 -0.000000000006 -264.258693060 9 2.540150590583e+02 -1.174255108696e+03 3.729829642302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9724080. IVT= 44519 IEndB= 44519 NGot= 939524096 MDV= 930716187 LenX= 930716187 LenY= 930707465 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= 4186 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 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 -13.995040 -9.964002 -9.941021 -9.914514 -9.911561 -9.910043 -0.845075 -0.762881 -0.690760 -0.643411 -0.638814 -0.546470 -0.489353 -0.439648 -0.429431 -0.418848 -0.396910 -0.375235 -0.349505 -0.335464 -0.333343 -0.325315 -0.316696 -0.281645 -0.241983 -0.221615 -0.164154 -0.045524 -0.039918 0.047225 0.053131 0.054221 0.087520 0.100296 0.117214 0.121071 0.128214 0.132969 0.159284 0.160854 0.171948 0.183006 0.193710 0.197056 0.211010 0.218215 0.246643 0.262689 0.275830 0.302098 0.308731 0.329456 0.337774 0.353801 0.368647 0.381620 0.393309 0.402771 0.416076 0.435431 0.472153 0.475309 0.524428 0.556457 0.599208 0.654079 0.665072 0.766233 0.821910 0.870448 0.889015 0.939070 0.959791 0.991862 1.018669 1.051331 1.110077 1.124609 1.131623 1.151347 1.189267 1.230289 1.321873 1.441744 7.118798 22.367687 22.527800 22.593028 22.614515 22.666648 31.508361 22.050059 15.958072 15.957818 15.957939 15.955764 15.957786 1.735680 1.043097 1.108471 1.484778 1.448138 1.496289 1.301002 1.028336 1.152525 1.085724 1.134871 1.078895 1.087977 1.160283 1.228523 1.145557 1.162849 0.929291 0.743273 0.953379 1.661154 1.365106 1.364419 0.368834 0.346286 0.445603 1.101926 1.137068 1.132781 1.220383 1.255185 1.028018 1.016868 1.056325 1.249458 1.155946 1.260584 1.139045 1.286652 1.390418 1.028773 1.167747 1.387234 1.363799 1.226349 1.333594 2.183490 1.734055 1.934582 1.583001 1.636713 1.750102 2.380995 1.684982 1.258018 1.102807 1.979353 2.974933 2.072630 1.585934 2.332206 2.461668 2.677703 2.652172 3.009094 3.047387 3.043137 2.647825 2.582673 2.650529 2.615553 2.582651 2.591452 2.590981 2.703772 2.527448 2.789572 3.916978 3.282308 57.393743 57.384933 57.396887 57.398077 57.389598 80.072461 2.540150590583D+02 PT742.600S 2018-04-19T18:58:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N C C C C C H H H H H H H H H H 0.020578 -0.157725 -0.414814 -0.620955 -0.620839 0.059099 -0.595961 0.245428 0.244147 0.241933 0.210038 0.234020 0.230648 0.209207 0.237559 0.247356 0.230281 0.00000 -9.91004 -0.84507 -0.76288 -0.69076 -0.64341 -0.63881 -0.54647 -0.48935 -0.43965 -0.42943 -0.41885 -0.39691 -0.37523 -0.34950 -0.33546 -0.33334 -0.32531 -0.31670 -0.28165 -0.24198 -0.22162 -0.16415 -0.04552 -0.03992 0.04722 0.05313 0.05422 0.08752 0.10030 0.11721 0.12107 0.12821 0.13297 0.15928 0.16085 0.17195 0.18301 0.19371 0.19706 0.21101 0.21822 0.24664 0.26269 0.27583 0.30210 0.30873 0.32946 0.33777 0.35380 0.36865 0.38162 0.39331 0.40277 0.41608 0.43543 0.47215 0.47531 0.52443 0.55646 0.59921 0.65408 0.66507 0.76623 0.82191 0.87045 0.88902 0.93907 0.95979 0.99186 1.01867 1.05133 1.11008 1.12461 1.13162 1.15135 1.18927 1.23029 1.32187 1.44174 7.11880 22.36769 22.52780 22.59303 22.61451 22.66665 31.50836 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 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 -13.99504 -9.96400 -9.94102 -9.91451 -9.91156 -9.91004 -0.84507 -0.76288 -0.69076 -0.64341 -0.63881 -0.54647 -0.48935 -0.43965 -0.42943 -0.41885 -0.39691 -0.37523 -0.34950 -0.33546 -0.33334 -0.32531 -0.31670 -0.28165 -0.24198 -0.22162 -0.16415 -0.04552 -0.03992 0.04722 0.05313 0.05422 0.08752 0.10030 0.11721 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-0.05561 0.10297 0.00363 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.21397 0.78301 1.34146 1.05536 1.26413 0.50878 0.28740 0.47865 0.03503 0.01851 0.02537 1.15936 0.83101 0.83235 0.70383 0.91475 1.13100 0.97517 0.09327 0.28912 0.13852 1.17433 0.81417 0.73408 0.65400 0.82520 0.94937 0.86553 0.03223 0.24541 0.11248 1.17429 0.81436 0.73340 0.69251 0.95418 0.85786 0.86583 0.22920 0.14829 0.14499 1.17430 0.81436 0.73460 0.68372 0.83032 0.92720 0.91700 0.12186 0.20078 0.20386 1.17470 0.81390 0.76609 0.51926 0.89454 0.79116 0.78175 0.03654 -0.00711 0.18517 1.17442 0.81426 0.75396 0.58172 0.92253 0.89622 0.80419 0.22211 0.13033 0.26014 0.51044 0.24919 0.50695 0.29489 0.51231 0.23565 0.50853 0.30608 0.51297 0.26119 0.51275 0.26039 0.50925 0.30187 0.51324 0.25785 0.50883 0.24558 0.50845 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N C C C C C H H H H H H H H H H -0.011666 -0.068388 -0.406794 -0.614913 -0.607997 0.043998 -0.559876 0.240372 0.198168 0.252042 0.185385 0.225839 0.226858 0.188885 0.228907 0.245590 0.233590 0.00000 5.24912138e-01 8.34498272e-01 -4.76249201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3342 2.1211 -1.2105 2.7829 -51.0936 -53.3358 -53.1904 -2.8805 -0.0275 0.6221 1.4463 -0.7959 -0.6505 -2.8805 -0.0275 0.6221 39.5392 33.2147 -19.5168 9.4027 15.4138 -2.5456 16.4964 9.6780 -9.2460 2.4988 -999.0051 -400.4260 -245.6574 -91.8318 33.5825 -62.9093 13.5019 35.9679 29.0958 -234.0094 -215.0180 -105.4479 6.3672 5.8624 -19.9751 0 -264.2586931 5.124E-9 5.595E-5 1.0753119,-0.5917133,-0.4835986,-2.1415838,-0.0204618,0.4625443 C01 [X(C5H10Br1N1)] 0.5249121 0.8344983 -0.4762492 @ 0.000005482 -0.000007197 0.000049512 0.000015931 -0.000079226 -0.000064569 -0.000050446 0.000055579 0.000122014 0.000038411 0.000150243 0.000009941 0.000047513 0.000048648 -0.000026699 -0.000065986 0.000007672 -0.000037687 0.000209578 -0.000122132 -0.000053907 -0.000024121 -0.000009634 -0.000022379 0.000005922 -0.000053559 -0.000021767 0.000000455 0.000000714 0.000012987 -0.000000243 -0.000036284 -0.000018992 0.000002004 0.000002381 0.000004561 -0.000003646 -0.000026437 0.000011736 -0.000029509 -0.000016728 0.000004496 -0.000002221 -0.000033807 0.000002391 -0.000067730 0.000060003 -0.000000914 -0.000081394 0.000059765 0.000029278 153.96419999999995 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299593 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.96419999999995 0 1 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19241.inp" -scrdir="/scratch/" chk=000299593-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 000299593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 0 0 0 0 0 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 (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| 0.000211 0.000072 0.023680 0.006771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 282.9983893645 91 203 91 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.96419999999995 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.343717 0.000000 2.949211 1.472404 0.000000 3.999730 1.473437 2.466741 0.000000 4.546607 1.473585 2.454479 2.462148 0.000000 1.978542 2.509542 1.516891 3.052234 3.807481 0.000000 2.890907 3.621271 2.560831 3.790668 4.921957 1.352183 0.000000 3.125000 2.094264 1.107319 3.396762 2.564804 2.145216 3.233696 0.000000 3.912776 2.168502 1.123454 2.760594 2.873441 2.126008 2.633005 1.794641 0.000000 3.523319 2.120296 2.697847 1.103402 3.408181 2.682909 3.212355 3.720410 3.054525 0.000000 4.867858 2.175115 2.830171 1.120630 2.824296 3.549660 4.018949 3.790606 2.660646 1.800313 0.000000 4.590880 2.113641 3.407080 1.104152 2.679456 4.004030 4.811641 4.200654 3.790954 1.785799 1.801186 0.000000 5.067474 2.114476 3.398968 2.680161 1.104438 4.597031 5.731577 3.573855 3.873004 3.663091 3.139325 2.421425 0.000000 5.379286 2.180566 2.826087 2.829626 1.120340 4.290716 5.212467 2.984331 2.799101 3.849164 2.735925 3.141138 1.796722 0.000000 4.518396 2.120558 2.679077 3.408643 1.104711 4.010301 5.218019 2.309737 3.229609 4.223276 3.844406 3.662412 1.785983 1.801482 0.000000 3.020141 4.530227 3.557659 4.617576 5.890658 2.149717 1.092639 4.145677 3.722964 3.862066 4.922271 5.562352 6.640999 6.258294 6.153087 0.000000 3.919180 3.902825 2.802636 3.931632 5.063950 2.119017 1.097029 3.530113 2.407113 3.494167 3.845868 5.013578 5.929439 5.116430 5.448827 1.874891 0.000000 C5H10BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.96419999999995 AuxInfo=1/0/N:7,4,5,3,6,1,2/E:(2,3)/CRV:1.3,5.3/rA:17BrNCCCC3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.6522569 0.9733269 0.8370725 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= 1891 NPrTT= 9073 LenC2= 1870 LenP2D= 6938. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 3.01D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -264.117335057168 -264.157258754194 -0.039923697026 -264.252128539445 -0.094869785251 -264.251743729915 0.000384809530 -264.258039112335 -0.006295382419 -264.258742542148 -0.000703429813 -264.258755586129 -0.000013043981 -264.258756515425 -0.000000929296 -264.258756642911 -0.000000127486 -264.258756648514 -0.000000005603 -264.258756648729 -0.000000000215 -264.258756648736 -0.000000000007 -264.258756648737 0.000000000000 -264.258756649 13 2.540148744842e+02 -1.174254783249e+03 3.729827627511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9724232. IVT= 44671 IEndB= 44671 NGot= 939524096 MDV= 930716035 LenX= 930716035 LenY= 930707313 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9719007. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.20D-15 1.85D-09 XBig12= 1.45D+02 8.05D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.20D-15 1.85D-09 XBig12= 2.97D+01 1.62D+00. 51 vectors produced by pass 2 Test12= 3.20D-15 1.85D-09 XBig12= 4.92D-01 1.43D-01. 51 vectors produced by pass 3 Test12= 3.20D-15 1.85D-09 XBig12= 1.13D-04 1.84D-03. 24 vectors produced by pass 4 Test12= 3.20D-15 1.85D-09 XBig12= 6.21D-09 1.00D-05. 2 vectors produced by pass 5 Test12= 3.20D-15 1.85D-09 XBig12= 1.90D-13 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.751 2.234 89.865 -5.048 -1.719 54.880 120.166 9.912 167.952 -11.554 -4.433 82.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.700S 2018-04-19T19:00:19.000+02:00 -13.99505 -9.96401 -9.94102 -9.91452 -9.91156 -9.91004 -0.84508 -0.76289 -0.69077 -0.64341 -0.63881 -0.54647 -0.48936 -0.43965 -0.42943 -0.41885 -0.39691 -0.37524 -0.34950 -0.33547 -0.33334 -0.32532 -0.31670 -0.28166 -0.24201 -0.22163 -0.16416 -0.04553 -0.03993 0.04723 0.05305 0.05421 0.08752 0.10030 0.11720 0.12107 0.12821 0.13297 0.15928 0.16085 0.17195 0.18301 0.19371 0.19706 0.21101 0.21822 0.24664 0.26269 0.27583 0.30209 0.30874 0.32947 0.33777 0.35380 0.36864 0.38163 0.39329 0.40277 0.41608 0.43541 0.47210 0.47521 0.52441 0.55645 0.59919 0.65403 0.66507 0.76621 0.82189 0.87045 0.88901 0.93907 0.95978 0.99185 1.01866 1.05134 1.11008 1.12461 1.13162 1.15134 1.18926 1.23029 1.32188 1.44172 7.11876 22.36769 22.52780 22.59302 22.61452 22.66665 31.50835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N C C C C C H H H H H H H H H H -0.011639 -0.068415 -0.406763 -0.614994 -0.607938 0.043995 -0.559911 0.240363 0.198161 0.252062 0.185409 0.225853 0.226855 0.188881 0.228891 0.245601 0.233586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br N C C C C C -0.011639 -0.068415 0.031762 0.048331 0.036690 0.043995 -0.080724 0.00000 8.26227919e-01 6.86737385e-01 -2.11166161e-01 8.37512494e+01 2.23422523e+00 8.98653538e+01 -5.04816261e+00 -1.71901576e+00 5.48799794e+01 -0.0008 -0.0004 -0.0003 7.3023 10.6145 20.7154 53.8849 74.3466 138.5748 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 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 52.6848 74.2504 138.5601 212.7345 232.1184 261.8901 315.9749 358.8122 394.8246 396.8225 507.3621 558.4097 672.8389 818.4372 912.7855 926.4220 970.2677 1042.4762 1045.4075 1091.6483 1117.3055 1149.9546 1185.5023 1264.2299 1280.8341 1349.6065 1405.6323 1421.3438 1439.6075 1450.6852 1461.3783 1471.4098 1478.0137 1486.5924 1642.8364 2819.3109 2844.9633 2860.3369 3013.6067 3020.6862 3029.8024 3080.5403 3088.9960 3101.6891 3220.3144 3.1459 3.5319 3.4461 1.3391 1.0473 2.2202 2.8809 2.0263 3.2512 2.5280 3.4597 3.7119 1.0713 3.8458 1.7961 1.3321 1.8773 1.5764 1.9508 1.2536 1.5209 1.8516 2.0866 2.1218 1.7992 1.3987 1.1633 1.1410 1.1253 1.1171 1.0472 1.0602 1.0557 1.0540 5.8969 1.0696 1.0576 1.0579 1.0856 1.0717 1.0719 1.1012 1.1010 1.0637 1.1133 0.0051 0.0115 0.0390 0.0357 0.0332 0.0897 0.1695 0.1537 0.2986 0.2345 0.5247 0.6819 0.2857 1.5178 0.8817 0.6736 1.0413 1.0094 1.2561 0.8802 1.1187 1.4426 1.7278 1.9980 1.7391 1.5011 1.3542 1.3581 1.3740 1.3852 1.3177 1.3524 1.3588 1.3724 9.3769 5.0090 5.0432 5.0997 5.8090 5.7614 5.7976 6.1568 6.1899 6.0294 6.8026 0.1175 0.5173 0.8914 0.1343 0.4421 3.4442 0.4959 7.8196 2.4501 6.7105 32.3071 10.0435 1.0209 6.5502 5.4838 79.6700 2.1496 26.8620 54.6879 6.5604 27.6751 28.1112 37.1605 28.7716 6.9204 6.2562 15.0308 3.5018 6.1888 4.7449 16.8368 18.4603 13.0193 13.2325 46.9717 71.5420 73.5891 229.1431 19.1751 37.5807 33.6727 27.1023 34.0289 2.3612 6.1626 35 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.02 0.05 -0.03 -0.06 -0.06 0.01 0.02 -0.03 -0.20 -0.23 0.06 0.08 0.13 -0.05 0.00 0.02 -0.06 -0.04 0.02 -0.17 0.03 0.08 -0.07 0.03 0.03 0.05 -0.26 -0.36 0.03 -0.23 -0.17 0.26 -0.22 -0.30 0.00 0.06 0.05 -0.11 0.05 0.24 0.14 0.20 0.24 -0.17 -0.05 0.02 -0.21 -0.06 0.02 -0.22 0.09 -0.01 0.00 -0.09 0.06 0.00 -0.01 0.15 0.04 0.00 -0.04 0.02 -0.22 -0.19 0.01 -0.05 0.09 -0.01 -0.15 0.05 -0.06 0.04 0.25 -0.02 0.00 0.18 0.16 0.04 0.11 0.01 0.16 -0.15 0.07 -0.15 -0.14 0.02 -0.36 -0.28 0.02 -0.07 -0.36 -0.02 -0.35 -0.14 0.02 -0.18 -0.02 -0.11 -0.22 0.10 -0.07 -0.06 0.00 0.00 0.10 -0.01 0.07 0.05 0.05 0.16 0.26 -0.08 0.06 0.04 0.04 -0.09 -0.01 -0.01 0.05 -0.13 -0.02 -0.20 0.11 0.14 0.10 0.03 0.09 0.26 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