Gaussian 09 GINC-KIMIK2064 CBGUSER 000179771 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.00569999999988 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5832.inp" -scrdir="/scratch/" chk=000179771.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 000179771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 12 5 12 17 12 18 19 20 21 7 8 9 13 10 14 11 15 11 16 1.9118 1.4146 1.316 1.4351 1.4557 1.0405 1.4095 1.0128 1.0135 1.029 1.024 1.4101 1.4138 1.3959 1.0894 1.3923 1.0899 1.3956 1.0911 1.3993 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 12 12 12 18 3 3 20 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 17 17 18 19 19 20 21 21 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 3 4 4 125.957 111.7881 113.8716 110.4095 116.6749 117.7113 113.203 106.7189 111.5621 107.0148 123.3852 116.5542 119.9276 119.9328 120.206 119.8356 119.8931 119.4957 120.608 119.3458 119.8453 120.8087 119.3842 119.9775 120.6383 119.2947 119.193 121.5121 115.058 128.1562 116.4483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 12 12 17 17 5 5 17 17 18 18 19 19 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 16 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 5 5 5 5 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 3 4 20 21 20 21 2 4 2 4 2 3 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 1 10 1 10 1 9 1 9 42.7184 -141.4861 -165.4095 7.6189 -122.7285 120.706 111.2854 -5.2801 -134.3097 51.8097 -6.4487 179.6707 23.3816 -163.6725 163.0166 -24.0375 175.9008 -2.2553 0.2407 -177.9154 -176.3523 2.9927 -0.4029 178.9421 0.3207 -179.583 178.4837 -1.42 0.0007 179.9593 -179.3369 0.6217 179.3942 -0.7381 -0.703 179.1647 -179.5557 0.5765 0.4859 -179.3819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3763 LenP2D= 13091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.59D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00908 0.01124 0.01396 0.01657 0.01877 0.01984 0.02052 0.02107 0.02120 0.02128 0.02141 0.02145 0.02153 0.02341 0.03344 0.03777 0.04129 0.14624 0.15531 0.15857 0.15958 0.15999 0.16002 0.16015 0.16063 0.16689 0.18100 0.21994 0.22671 0.22979 0.24061 0.24996 0.25068 0.25306 0.26750 0.33424 0.34675 0.34727 0.34798 0.34855 0.36943 0.39602 0.40980 0.41586 0.42015 0.42878 0.43816 0.44075 0.44725 0.45374 0.45754 0.46227 0.46474 0.46767 0.48051 0.65076 RFO step: Lambda=-1.79047787D-06. 1 2 3 0.00195904 0.00001374 0.00000000 0.00002851 0.00002762 0.00002762 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.72434 2.65845 2.49333 2.64957 2.65428 1.93532 2.61191 1.91972 1.92984 1.93666 1.93894 2.70516 2.69716 2.66914 2.07198 2.66252 2.06801 2.66252 2.06840 2.66784 2.06784 2.16660 2.11425 2.14899 2.01125 2.09648 2.04603 2.13002 1.99644 2.00866 1.99660 2.16944 2.05803 2.05344 2.11515 2.09128 2.07550 2.12084 2.06100 2.10133 2.08346 2.09698 2.10270 2.08128 2.09861 2.10330 2.08567 2.08556 2.11191 2.03044 2.25364 1.99865 0.71019 -2.50579 -2.98608 0.19017 -2.02877 1.88982 1.26100 -1.10360 -3.01678 0.09526 -0.01230 3.09974 0.04895 -3.05850 3.03746 -0.06999 3.08412 -0.00308 0.01673 -3.07047 -3.09578 0.04159 -0.02355 3.11382 0.00328 -3.12832 3.09097 -0.04063 0.01017 -3.13496 -3.12710 0.01095 3.13373 -0.01749 -0.01790 3.11408 -3.14033 0.01088 0.00481 -3.12716 0.00003 -0.00006 0.00017 0.00024 -0.00014 -0.00014 0.00003 -0.00015 0.00010 -0.00011 0.00000 0.00013 -0.00016 -0.00010 -0.00003 0.00001 0.00002 -0.00008 -0.00005 -0.00018 -0.00005 0.00003 -0.00019 -0.00008 0.00027 0.00007 -0.00025 0.00017 -0.00005 -0.00016 0.00011 0.00009 -0.00005 -0.00005 0.00003 -0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00009 0.00006 0.00003 -0.00006 0.00003 0.00003 -0.00007 -0.00007 0.00013 -0.00011 0.00025 -0.00014 0.00005 0.00003 0.00000 -0.00008 -0.00002 0.00005 -0.00005 0.00002 -0.00001 0.00007 0.00000 0.00007 0.00013 0.00005 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00012 0.00000 0.00008 0.00051 0.00008 0.00005 -0.00002 0.00017 0.00019 0.00005 0.00001 0.00015 -0.00008 -0.00006 0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00004 0.00002 0.00019 -0.00028 -0.00034 0.00049 -0.00014 -0.00037 -0.00048 -0.00052 -0.00094 0.00023 -0.00029 0.00033 -0.00005 0.00008 0.00000 -0.00006 0.00005 0.00005 -0.00011 -0.00017 0.00009 0.00009 -0.00011 0.00010 0.00002 -0.00008 -0.00013 0.00021 -0.00008 0.00005 0.00004 0.00194 0.00188 -0.00151 -0.00189 -0.00009 0.00117 -0.00325 -0.00199 -0.00265 -0.00234 0.00012 0.00044 0.00471 0.00434 -0.00216 -0.00253 -0.00021 -0.00052 -0.00017 -0.00048 0.00021 0.00018 0.00014 0.00011 0.00002 0.00019 0.00033 0.00050 0.00003 0.00005 0.00006 0.00008 0.00022 0.00016 0.00004 -0.00001 -0.00024 -0.00018 -0.00026 -0.00020 0.00046 -0.00014 -0.00003 0.00072 -0.00065 -0.00044 0.00010 -0.00020 0.00017 -0.00011 -0.00004 0.00030 -0.00031 -0.00006 -0.00007 0.00016 0.00006 -0.00004 -0.00012 -0.00027 -0.00013 -0.00029 -0.00034 -0.00011 0.00138 0.00025 -0.00125 0.00053 -0.00056 -0.00167 0.00008 0.00003 0.00006 -0.00013 0.00016 -0.00034 0.00020 0.00013 0.00007 -0.00020 -0.00033 0.00026 0.00007 -0.00022 0.00012 0.00010 -0.00018 -0.00021 0.00039 -0.00013 0.00066 -0.00043 0.00272 0.00203 -0.00155 -0.00529 0.00421 0.00658 -0.00371 -0.00133 -0.00217 0.00104 0.00504 0.00825 0.00842 0.00473 0.00508 0.00139 -0.00051 -0.00085 0.00017 -0.00016 0.00030 0.00049 -0.00034 -0.00015 0.00006 0.00006 0.00037 0.00037 0.00027 0.00043 0.00008 0.00023 0.00000 -0.00014 0.00000 -0.00014 -0.00016 -0.00002 -0.00031 -0.00018 0.00058 -0.00014 0.00005 0.00123 -0.00056 -0.00039 0.00009 -0.00002 0.00036 -0.00006 -0.00003 0.00045 -0.00039 -0.00012 -0.00006 0.00013 0.00011 -0.00007 -0.00009 -0.00030 -0.00011 -0.00010 -0.00047 -0.00031 0.00201 0.00010 -0.00163 0.00005 -0.00108 -0.00261 0.00031 -0.00026 0.00039 -0.00017 0.00023 -0.00035 0.00014 0.00018 0.00013 -0.00031 -0.00051 0.00034 0.00016 -0.00033 0.00022 0.00012 -0.00026 -0.00034 0.00060 -0.00021 0.00070 -0.00039 0.00466 0.00390 -0.00306 -0.00718 0.00409 0.00772 -0.00692 -0.00329 -0.00485 -0.00132 0.00518 0.00872 0.01312 0.00907 0.00292 -0.00114 -0.00072 -0.00137 0.00001 -0.00064 0.00051 0.00066 -0.00020 -0.00004 0.00008 0.00025 0.00070 0.00087 0.00031 0.00047 0.00014 0.00031 0.00022 0.00002 0.00005 -0.00015 -0.00040 -0.00020 -0.00057 -0.00037 3.72493 2.65831 2.49337 2.65080 2.65371 1.93492 2.61200 1.91970 1.93020 1.93660 1.93891 2.70561 2.69677 2.66902 2.07192 2.66265 2.06813 2.66245 2.06832 2.66754 2.06773 2.16650 2.11378 2.14868 2.01326 2.09659 2.04441 2.13007 1.99537 2.00606 1.99692 2.16918 2.05842 2.05326 2.11538 2.09094 2.07565 2.12103 2.06113 2.10102 2.08295 2.09733 2.10286 2.08095 2.09882 2.10341 2.08542 2.08522 2.11251 2.03022 2.25434 1.99826 0.71485 -2.50188 -2.98914 0.18299 -2.02468 1.89754 1.25407 -1.10689 -3.02163 0.09394 -0.00712 3.10845 0.06208 -3.04943 3.04038 -0.07113 3.08340 -0.00445 0.01674 -3.07111 -3.09527 0.04226 -0.02376 3.11378 0.00335 -3.12807 3.09167 -0.03976 0.01048 -3.13449 -3.12696 0.01126 3.13394 -0.01747 -0.01785 3.11393 -3.14073 0.01068 0.00425 -3.12753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000090 0.009499 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.506568e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 12 5 12 17 12 18 19 20 21 7 8 9 13 10 14 11 15 11 16 1.9708 1.4068 1.3194 1.4021 1.4046 1.0241 1.3822 1.0159 1.0212 1.0248 1.026 1.4315 1.4273 1.4124 1.0964 1.4089 1.0943 1.4089 1.0946 1.4118 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 6 5 5 12 12 12 18 3 3 20 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 17 17 18 19 19 20 21 21 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 3 4 4 124.1368 121.1375 123.1279 115.2361 120.1197 117.2291 122.0412 114.3878 115.088 114.397 124.2997 117.9164 117.6532 121.189 119.8216 118.9175 121.5154 118.0867 120.3975 119.3734 120.1484 120.4757 119.2484 120.2412 120.51 119.5003 119.4937 121.0037 116.3355 129.1239 114.5144 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 6 6 12 12 17 17 5 5 17 17 18 18 19 19 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 5 5 5 5 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 3 4 20 21 20 21 2 4 2 4 2 3 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 1 10 1 10 1 9 1 40.691 -143.571 -171.0899 10.8961 -116.2401 108.2785 72.2499 -63.2316 -172.849 5.4578 -0.7049 177.6018 2.8048 -175.239 174.0336 -4.0102 176.7072 -0.1767 0.9588 -175.9251 -177.3752 2.383 -1.3496 178.4087 0.1878 -179.2395 177.0993 -2.328 0.5828 -179.6201 -179.1699 0.6272 179.5493 -1.002 -1.0253 178.4234 -179.9276 0.6236 0.2759 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.00569999999988 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.106359 0.000000 8.354293 2.339553 0.000000 7.067306 2.451619 2.435865 0.000000 9.360187 3.449162 1.435052 2.851828 0.000000 4.695274 1.414646 3.688881 3.021366 4.748941 0.000000 4.172393 2.486961 4.383487 3.159327 5.460327 1.410109 0.000000 4.170927 2.405845 4.719193 4.238253 5.679551 1.413760 2.444651 0.000000 2.865922 3.746074 5.769057 4.416506 6.821700 2.429295 1.395937 2.812040 0.000000 2.867517 3.689868 6.024222 5.237348 6.994173 2.428854 2.811236 1.392324 2.438678 0.000000 1.911783 4.194971 6.449440 5.293946 7.471118 2.783518 2.409516 2.410096 1.395578 1.399314 0.000000 7.017590 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0.01745 -0.03318 -0.01713 0.14708 -0.12762 -0.08347 -0.01903 -0.01930 0.09449 -0.21557 -0.04661 -0.01139 0.01050 -0.00025 0.00328 -0.00009 0.00256 -0.00230 -0.09377 0.02560 -0.00467 -0.02251 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 20 H 1S 2S 21 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 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0.83092 0.84373 0.77791 0.88645 1.11971 1.00551 0.10573 0.40979 0.23462 1.15917 0.83124 0.83211 0.73985 1.00589 1.16572 0.95636 0.19953 0.49828 0.20148 1.15949 0.83094 0.85359 0.80612 0.93490 1.02857 1.05462 0.23582 0.33281 0.33264 1.17439 0.81409 0.76579 0.36182 0.85335 0.85226 0.87721 -0.07019 0.06577 0.04988 1.17432 0.81407 0.75055 0.52188 0.92266 0.84860 0.86903 0.06374 0.21463 0.19484 1.17436 0.81404 0.75444 0.53245 0.91733 0.83646 0.87321 0.05165 0.21669 0.20791 1.17437 0.81406 0.75516 0.50587 0.92142 0.83661 0.87060 -0.03935 0.16136 0.16217 1.17437 0.81408 0.75587 0.49754 0.93135 0.83473 0.86268 -0.00146 0.16969 0.11525 1.17444 0.81403 0.74536 0.65700 0.76962 0.88989 0.90752 -0.04481 0.19379 0.14502 1.17451 0.81440 0.78385 0.25220 0.86912 0.78716 0.83610 -0.01509 0.17541 0.12155 0.51551 0.21211 0.51448 0.22682 0.51481 0.23885 0.51488 0.23738 0.48942 0.21041 0.49716 0.18016 0.49345 0.18373 0.50483 0.19901 0.50458 0.21148 -5.7603 1.1189 0.9624 5.9464 -66.6274 -82.0661 -73.0455 -1.3933 0.6752 -2.9603 7.2856 -8.1531 0.8675 -1.3933 0.6752 -2.9603 -308.6985 11.2724 -10.6713 -35.3645 9.5394 -21.2532 -57.2752 10.4330 -7.8994 -7.2550 -3927.1936 -225.9051 -370.7174 1.4385 108.7142 3.6370 44.1339 27.8285 53.1376 -835.9190 -763.6133 -92.2239 -24.7263 26.0236 -1.7678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.00569999999988 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219692 0.000000 8.425903 2.314731 0.000000 7.123299 2.439807 2.343982 0.000000 9.515759 3.609061 1.402091 2.706224 0.000000 4.815689 1.406792 3.646947 2.989968 4.847041 0.000000 4.256598 2.509577 4.371050 3.136370 5.387900 1.431512 0.000000 4.254331 2.428226 4.710488 4.232370 5.963154 1.427273 2.445990 0.000000 2.933272 3.788234 5.771951 4.403811 6.781488 2.477582 1.412449 2.826020 0.000000 2.935460 3.733229 6.031450 5.240111 7.245192 2.474791 2.829097 1.408944 2.455063 0.000000 1.970838 4.249178 6.463660 5.295598 7.583504 2.844868 2.435651 2.433500 1.408946 1.411760 0.000000 7.097450 1.319412 1.404583 1.382163 2.444461 2.408970 3.059109 3.595307 4.440819 4.824458 5.150936 0.000000 5.099467 2.777554 4.108492 2.750222 4.950278 2.193744 1.096443 3.444950 2.166776 3.924394 3.423279 2.903172 0.000000 5.113212 2.616305 4.696168 4.646202 5.974053 2.169202 3.432681 1.094345 3.920189 2.177861 3.430586 3.809415 4.344370 0.000000 3.034500 4.682096 6.476325 4.933249 7.374298 3.467332 2.178528 3.920429 1.094552 3.446616 2.178868 5.165288 2.492699 5.014498 0.000000 3.037528 4.603421 6.882346 6.212126 8.116942 3.463772 3.923339 2.176116 3.446219 1.094252 2.181520 5.741591 5.018474 2.513812 4.350244 0.000000 8.640213 2.440054 1.024127 3.255522 2.141070 3.839407 4.754083 4.714480 6.120178 6.087608 6.672477 2.061133 4.626156 4.525548 6.902403 6.852210 0.000000 6.354613 2.728727 3.281429 1.015871 3.715163 2.777439 2.645183 3.938608 3.725295 4.731289 4.628787 2.086036 2.366684 4.519663 4.198417 5.714371 4.114947 0.000000 8.086994 3.303657 2.461341 1.021230 2.246180 3.998622 4.112261 5.224317 5.357395 6.250545 6.292213 2.060329 3.598143 5.566637 5.799890 7.208450 3.477036 1.782045 0.000000 10.097548 4.258464 2.050068 3.354223 1.024835 5.476274 5.877720 6.671285 7.275961 7.930356 8.179256 3.133572 5.298660 6.735492 7.780654 8.841060 2.608961 4.353947 2.826756 0.000000 10.116953 4.176907 2.058785 3.336065 1.026045 5.440103 6.118455 6.414473 7.488380 7.728893 8.184625 3.095294 5.784094 6.288854 8.138579 8.525645 2.574105 4.290234 2.814188 1.723873 0.000000 3.1917489 0.2041626 0.1954238 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3759 LenP2D= 13079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.16D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -503.636019643957 -503.656289537176 -0.020269893219 -503.794242533408 -0.137952996233 -503.791509469215 0.002733064194 -503.839552736166 -0.048043266951 -503.841300805297 -0.001748069132 -503.841455968800 -0.000155163503 -503.841504603932 -0.000048635131 -503.841505606221 -0.000001002290 -503.841505800631 -0.000000194409 -503.841505808465 -0.000000007834 -503.841505810576 -0.000000002111 -503.841505810663 -0.000000000087 -503.841505810663 0.000000000000 -503.841505810668 -0.000000000005 -503.841505811 15 4.928443374884e+02 -2.411005487391e+03 7.932192051351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.26628528e+00 4.40221981e-01 3.78628796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021018255 0.000325049 0.002387025 -0.002613408 0.000548703 0.001445394 0.029426476 0.012631977 0.002136862 -0.004773103 0.003375344 -0.017396476 -0.023878938 -0.009910940 0.011181748 -0.020981460 0.003653318 -0.004489025 -0.003073706 -0.003355468 0.003768806 -0.003019052 0.000329139 -0.002203464 0.003612564 -0.006199228 0.008230431 0.006859444 0.006844272 -0.006314468 -0.001363251 0.000481111 -0.000766070 -0.003345298 -0.015185493 -0.008339331 -0.002520260 -0.001918442 0.002004270 -0.002424487 0.000458089 -0.001383664 0.001881644 -0.001036399 0.001218624 0.001908445 0.000962605 -0.000777379 0.005911012 -0.003151672 0.009737890 0.010007822 0.000206820 0.000127453 -0.010792570 -0.001267706 -0.000281629 -0.004194127 0.001746325 0.003741380 0.002353999 0.010462596 -0.004028377 0.029426476 0.008227041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.860650809453 -503.860699788615 -0.000048979161 -503.860699916227 -0.000000127612 -503.860700376021 -0.000000459794 -503.860700575405 -0.000000199385 -503.860700595554 -0.000000020149 -503.860700595977 -0.000000000422 -503.860700596058 -0.000000000081 -503.860700596062 -0.000000000005 -503.860700596 9 4.925691077493e+02 -2.407587300779e+03 7.917073068732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 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 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 -14.047609 -14.043579 -14.013405 -13.966194 -10.009107 -9.943767 -9.936271 -9.908521 -9.906458 -9.900802 -9.895875 -0.936382 -0.864522 -0.806386 -0.776951 -0.742867 -0.719211 -0.674042 -0.646978 -0.568191 -0.551426 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|20 H 1S|2S|21 H 1S|2S 1.21304 0.78159 0.94889 1.36015 1.35272 0.19581 0.56004 0.54464 0.00886 0.02728 0.02924 1.15948 0.83066 0.85573 0.71823 0.90930 1.00528 1.08953 -0.05950 0.35180 0.29651 1.15908 0.83135 0.81685 0.70029 0.88322 1.25734 0.96648 0.08734 0.48604 0.18946 1.15904 0.83140 0.82025 0.71640 1.00895 1.18820 0.96413 0.22156 0.52472 0.20274 1.15923 0.83135 0.82789 0.75511 0.93432 0.98661 1.15647 0.22671 0.22630 0.48111 1.17442 0.81412 0.76473 0.37665 0.85871 0.83337 0.87496 -0.06597 0.09334 0.03551 1.17436 0.81410 0.74822 0.53522 0.91183 0.83798 0.87140 0.09050 0.22267 0.18156 1.17439 0.81406 0.75352 0.54525 0.90577 0.82125 0.88390 0.03760 0.22525 0.20877 1.17440 0.81409 0.75528 0.51914 0.90913 0.82421 0.87848 -0.05043 0.18156 0.16676 1.17440 0.81411 0.75605 0.51250 0.92592 0.81941 0.86690 0.01509 0.18079 0.09725 1.17451 0.81405 0.74550 0.66225 0.74375 0.87917 0.90467 -0.01130 0.20004 0.11859 1.17446 0.81448 0.78303 0.19768 0.87432 0.79586 0.84976 -0.02262 0.16932 0.12486 0.51451 0.22679 0.51286 0.23531 0.51332 0.24467 0.51320 0.24245 0.48844 0.19159 0.48888 0.16482 0.47864 0.17628 0.49716 0.19267 0.49684 0.19748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N N N N C C C C C C C H H H H H H H H H -0.022259 -0.157017 -0.377442 -0.637405 -0.585103 0.240176 -0.387838 -0.369767 -0.172616 -0.162424 -0.231237 0.238849 0.258694 0.251827 0.242011 0.244353 0.319969 0.346302 0.345072 0.310169 0.305685 0.00000 -2.90725873e+00 2.08897354e-01 6.20129357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3895 0.5310 1.5762 7.5744 -63.2923 -80.3053 -75.0086 0.6514 -2.5859 -3.0791 9.5765 -7.4365 -2.1399 0.6514 -2.5859 -3.0791 -348.7179 8.2070 -13.8734 -53.3550 5.6972 -12.9981 -49.9603 7.0904 -5.2884 -9.3602 -3991.4213 -199.6133 -391.0037 53.1634 8.1273 33.4012 42.4271 6.6790 42.0076 -791.2009 -824.9580 -93.0504 -9.1381 2.3972 11.9100 0 -503.8607006 8.246E-9 1.737E-4 7.1198606,-5.5288926,-1.590968,0.4842636,-1.9225729,-2.2892231 C01 [X(C7H9Br1N4)] -2.9072587 0.2088974 0.6201294 @ 0.000027212 -0.000002289 0.000005067 0.000114409 -0.000266579 -0.000195394 0.000492115 0.000014544 -0.000487304 0.000315790 -0.000128872 0.000314039 -0.000319023 -0.000050742 0.000363602 -0.000097841 0.000193520 -0.000144111 0.000229191 -0.000047805 0.000066801 -0.000125053 -0.000145242 0.000169362 0.000040181 -0.000052904 0.000096479 0.000222366 -0.000006850 0.000025422 -0.000338257 0.000059057 -0.000124968 -0.000236191 0.000403190 0.000209667 0.000002528 0.000017031 -0.000035137 0.000016999 0.000013969 -0.000020755 -0.000004910 0.000020789 -0.000043971 -0.000034879 -0.000012821 0.000041368 -0.000165499 -0.000043769 0.000162900 -0.000122865 0.000048977 -0.000125304 -0.000195993 -0.000097098 -0.000126639 0.000102937 0.000051286 -0.000057493 0.000076784 0.000032607 -0.000093631 220.00569999999988 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000179771 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9BrN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.00569999999988 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15165.inp" -scrdir="/scratch/" chk=000179771-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 000179771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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| 0.000507 0.000179 0.015389 0.005720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.681915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.4501585912 139 319 139 43 43 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 21 21 21 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 0 220.00569999999988 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219692 0.000000 8.425904 2.314731 0.000000 7.123299 2.439807 2.343982 0.000000 9.515759 3.609061 1.402091 2.706224 0.000000 4.815689 1.406792 3.646948 2.989968 4.847041 0.000000 4.256598 2.509577 4.371051 3.136371 5.387900 1.431512 0.000000 4.254331 2.428226 4.710489 4.232371 5.963154 1.427273 2.445990 0.000000 2.933272 3.788234 5.771952 4.403812 6.781489 2.477583 1.412449 2.826021 0.000000 2.935460 3.733229 6.031451 5.240111 7.245193 2.474791 2.829097 1.408945 2.455064 0.000000 1.970839 4.249178 6.463660 5.295598 7.583504 2.844868 2.435650 2.433500 1.408946 1.411760 0.000000 7.097450 1.319412 1.404583 1.382163 2.444461 2.408970 3.059110 3.595307 4.440819 4.824458 5.150936 0.000000 5.099467 2.777554 4.108493 2.750223 4.950278 2.193745 1.096444 3.444951 2.166776 3.924394 3.423279 2.903172 0.000000 5.113211 2.616305 4.696168 4.646202 5.974053 2.169202 3.432681 1.094345 3.920189 2.177861 3.430585 3.809415 4.344370 0.000000 3.034500 4.682096 6.476326 4.933250 7.374298 3.467333 2.178529 3.920430 1.094552 3.446616 2.178867 5.165289 2.492699 5.014498 0.000000 3.037528 4.603421 6.882346 6.212127 8.116942 3.463772 3.923339 2.176116 3.446220 1.094252 2.181520 5.741591 5.018474 2.513812 4.350244 0.000000 8.640213 2.440054 1.024127 3.255522 2.141070 3.839407 4.754084 4.714480 6.120178 6.087609 6.672477 2.061133 4.626157 4.525548 6.902403 6.852210 0.000000 6.354613 2.728727 3.281430 1.015872 3.715163 2.777439 2.645183 3.938608 3.725296 4.731289 4.628786 2.086036 2.366685 4.519663 4.198417 5.714371 4.114947 0.000000 8.086994 3.303657 2.461342 1.021230 2.246180 3.998622 4.112261 5.224317 5.357395 6.250545 6.292213 2.060329 3.598143 5.566638 5.799890 7.208450 3.477036 1.782045 0.000000 10.097548 4.258464 2.050067 3.354222 1.024836 5.476274 5.877720 6.671285 7.275960 7.930356 8.179256 3.133572 5.298660 6.735492 7.780654 8.841060 2.608961 4.353947 2.826756 0.000000 10.116953 4.176907 2.058784 3.336064 1.026044 5.440102 6.118456 6.414473 7.488380 7.728894 8.184624 3.095294 5.784095 6.288854 8.138579 8.525645 2.574105 4.290234 2.814187 1.723873 0.000000 C7H9BrN4 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 0 220.00569999999988 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2/rA:21BrN2NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s2;s6;s6;s7;s8;s1s9s10;s2s3s4;s7;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1917483 0.2041626 0.1954238 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= 4005 NPrTT= 20164 LenC2= 3759 LenP2D= 13079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.16D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -503.660472235425 -503.673586002226 -0.013113766801 -503.817361860587 -0.143775858361 -503.807063654372 0.010298206215 -503.857660051357 -0.050596396986 -503.860482493277 -0.002822441920 -503.860669562449 -0.000187069172 -503.860717634571 -0.000048072121 -503.860719393550 -0.000001758980 -503.860719595279 -0.000000201729 -503.860719611767 -0.000000016488 -503.860719614885 -0.000000003118 -503.860719614979 -0.000000000095 -503.860719615010 -0.000000000030 -503.860719615 14 4.925691869465e+02 -2.407587439211e+03 7.917073740582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719708. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-15 1.52D-09 XBig12= 4.96D+02 1.15D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-15 1.52D-09 XBig12= 7.77D+01 2.09D+00. 63 vectors produced by pass 2 Test12= 6.25D-15 1.52D-09 XBig12= 9.73D-01 2.05D-01. 63 vectors produced by pass 3 Test12= 6.25D-15 1.52D-09 XBig12= 1.17D-03 6.04D-03. 48 vectors produced by pass 4 Test12= 6.25D-15 1.52D-09 XBig12= 1.76D-07 6.10D-05. 5 vectors produced by pass 5 Test12= 6.25D-15 1.52D-09 XBig12= 2.31D-11 4.72D-07. 1 vectors produced by pass 6 Test12= 6.25D-15 1.52D-09 XBig12= 2.28D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.936 2.738 102.556 2.895 4.406 58.469 390.449 5.005 210.556 9.977 11.826 91.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT668.600S Sat Oct 7 07:35:03 2017 -14.04762 -14.04358 -14.01340 -13.96620 -10.00911 -9.94376 -9.93627 -9.90851 -9.90645 -9.90080 -9.89587 -0.93638 -0.86452 -0.80638 -0.77695 -0.74287 -0.71921 -0.67404 -0.64698 -0.56819 -0.55142 -0.53807 -0.50477 -0.49330 -0.48948 -0.46306 -0.44108 -0.41275 -0.40389 -0.38580 -0.37280 -0.35579 -0.33253 -0.31612 -0.30568 -0.27793 -0.24114 -0.24018 -0.22970 -0.22714 -0.22339 -0.19853 -0.16696 -0.03674 -0.03402 -0.03250 0.02537 0.03389 0.05253 0.06073 0.06410 0.07067 0.08451 0.11021 0.11454 0.11980 0.13039 0.14132 0.15834 0.16484 0.18316 0.18398 0.19748 0.21497 0.22149 0.26101 0.27196 0.28651 0.30214 0.31118 0.31623 0.33939 0.34187 0.35504 0.35709 0.36788 0.38321 0.38775 0.39252 0.40144 0.41174 0.41964 0.42715 0.43325 0.44196 0.45606 0.45754 0.46155 0.47406 0.48495 0.49762 0.50542 0.53036 0.53733 0.54777 0.56082 0.59744 0.62037 0.62432 0.64267 0.66122 0.67233 0.71719 0.74550 0.76588 0.77802 0.80698 0.86785 0.88131 0.91324 0.91739 0.92667 0.94646 0.96425 0.98385 1.00773 1.05148 1.06331 1.12760 1.17271 1.19680 1.27060 1.32449 1.32923 1.40617 1.44678 1.49440 7.41657 22.29349 22.41909 22.53081 22.57457 22.63113 22.69294 22.77557 31.38289 31.43997 31.48041 31.58299 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 Br N N N N C C C C C C C H H H H H H H H H -0.022239 -0.157028 -0.377412 -0.637349 -0.585075 0.240137 -0.387773 -0.369777 -0.172617 -0.162433 -0.231288 0.238819 0.258663 0.251830 0.242014 0.244354 0.319968 0.346282 0.345068 0.310178 0.305677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br N N N N C C C C C C C -0.022239 -0.157028 -0.057444 0.054002 0.030779 0.240137 -0.129111 -0.117947 0.069397 0.081921 -0.231288 0.238819 0.00000 -2.90886231e+00 -5.34973821e-01 3.64253826e-01 2.36936163e+02 2.73755776e+00 1.02555623e+02 2.89491246e+00 4.40573337e+00 5.84688298e+01 -0.0008 -0.0005 0.0004 2.3436 3.7976 14.0920 43.0268 62.5675 76.9597 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 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