Gaussian 09 GINC-KIMIK2069 CBGUSER 000145989 EM64L-G09RevD.01 21-Jul-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 177.55069999999995 0 1 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9868.inp" -scrdir="/scratch/" chk=000145989.chk nprocshared=4 mem=3GB #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 000145989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 6 6 7 8 9 11 11 11 12 7 9 11 8 9 7 12 10 12 10 17 18 8 10 13 14 15 16 1.7133 1.3658 1.3697 1.4428 1.3723 1.3168 1.3415 1.3509 1.3549 1.3549 1.4055 1.0109 1.011 1.3857 1.3912 1.0816 1.0928 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 7 10 10 10 17 2 2 4 3 3 7 2 2 3 5 5 6 2 2 2 14 14 15 1 1 4 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 11 11 9 12 12 17 18 18 4 8 8 7 10 10 3 13 13 6 8 8 14 15 16 15 16 16 4 5 5 107.1 126.8411 126.0589 104.8511 110.4578 117.5095 119.2344 120.3453 120.4202 127.5897 105.1768 127.2335 110.7293 132.3899 116.8808 112.1428 122.4651 125.3921 120.1575 119.0894 120.7531 108.3856 109.5645 108.3777 109.9322 110.6096 109.9334 115.5987 115.5722 128.8291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 8 8 12 12 7 7 12 12 10 10 17 17 18 18 2 2 4 4 3 3 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 9 9 7 7 12 12 10 10 12 12 10 10 10 10 8 8 8 8 10 10 10 10 4 8 4 8 3 13 3 13 14 15 16 14 15 16 7 10 2 13 2 8 1 5 6 8 1 4 5 8 5 8 3 10 3 10 5 6 5 6 -179.9446 0.0535 -0.0731 179.9249 -0.0519 179.963 -179.9247 0.0902 60.0338 179.9927 -60.0516 -120.1181 -0.1592 119.7965 0.0093 179.9775 0.0261 -179.9893 -179.9996 0.0027 -179.9255 0.0024 179.9715 -0.0191 179.934 0.0061 -0.0362 179.9542 -179.9541 0.0363 -0.0399 179.9864 179.9582 -0.0155 -179.9435 0.066 0.0232 -179.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3643 LenP2D= 12808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.53D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01126 0.01620 0.01620 0.01673 0.02009 0.02164 0.02213 0.02245 0.02275 0.02291 0.02323 0.02357 0.02391 0.07627 0.07691 0.15189 0.16000 0.16000 0.16006 0.16013 0.16351 0.16623 0.23946 0.25000 0.25000 0.25000 0.25039 0.25121 0.25645 0.29744 0.34480 0.34498 0.34591 0.35820 0.40059 0.41007 0.44939 0.45808 0.45831 0.46234 0.46426 0.50055 0.50894 0.51750 0.51895 0.55074 0.59587 0.60449 RFO step: Lambda=-9.11693660D-06. 1 2 3 0.00131357 0.00000371 0.00000000 0.00000303 0.00000147 0.00000147 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 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 3.43305 2.63900 2.65801 2.77366 2.65761 2.54607 2.58023 2.55479 2.59802 2.56005 2.58126 1.92385 1.92393 2.68902 2.69886 2.05678 2.08429 2.08203 2.08431 1.85259 2.19512 2.23548 1.81098 1.93474 2.05861 2.08073 2.08953 2.11292 2.23509 1.84037 2.20772 1.94025 2.31526 2.02767 1.98058 2.12320 2.17940 2.07449 2.07120 2.13750 1.92470 1.90551 1.92481 1.90867 1.89132 1.90868 2.01167 2.00509 2.26642 -3.14155 0.00020 -0.00042 3.14133 -0.00013 -3.14152 -3.14126 0.00054 1.04278 3.14023 -1.04542 -2.09937 -0.00192 2.09561 0.00012 -3.14138 0.00001 3.14139 3.14147 -0.00030 3.14012 0.00085 -3.14122 0.00029 -3.14016 -0.00088 0.00005 -3.14146 3.14140 -0.00011 -0.00020 3.14131 3.14154 -0.00013 -3.14155 -0.00004 0.00014 -3.14154 0.00102 -0.00059 -0.00080 -0.00008 -0.00042 -0.00077 0.00036 0.00012 0.00019 -0.00053 0.00021 -0.00003 -0.00015 -0.00072 -0.00098 -0.00004 -0.00014 -0.00018 -0.00014 0.00007 -0.00004 -0.00003 0.00022 -0.00002 -0.00013 0.00002 0.00002 -0.00004 0.00015 0.00009 -0.00024 -0.00027 -0.00007 0.00034 -0.00011 0.00010 0.00001 -0.00013 0.00011 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00004 -0.00009 0.00013 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00009 -0.00006 -0.00002 -0.00002 -0.00009 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00535 -0.00014 -0.00031 -0.00008 0.00028 -0.00007 0.00055 -0.00094 0.00129 -0.00156 -0.00003 -0.00001 -0.00007 -0.00077 -0.00001 -0.00010 -0.00007 -0.00017 -0.00007 -0.00031 -0.00042 0.00072 -0.00034 -0.00073 -0.00051 -0.00019 0.00079 -0.00061 -0.00026 0.00033 -0.00007 0.00000 -0.00048 0.00048 0.00031 -0.00031 0.00000 -0.00009 -0.00066 0.00075 -0.00020 0.00024 -0.00019 0.00012 -0.00009 0.00012 -0.00071 -0.00078 0.00149 -0.00002 0.00003 0.00007 0.00012 -0.00001 -0.00001 -0.00010 -0.00010 -0.00025 -0.00007 0.00011 -0.00014 0.00004 0.00022 0.00004 0.00007 -0.00002 -0.00002 -0.00003 -0.00009 -0.00041 0.00023 0.00010 0.00009 0.00039 -0.00024 0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00007 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00091 -0.00095 -0.00128 -0.00019 -0.00071 -0.00116 0.00041 0.00067 -0.00040 -0.00022 0.00012 -0.00001 -0.00024 -0.00096 -0.00214 0.00002 -0.00033 -0.00033 -0.00032 0.00061 -0.00009 -0.00051 0.00113 0.00033 -0.00044 0.00024 -0.00042 0.00017 0.00083 0.00013 -0.00096 -0.00091 0.00002 0.00089 -0.00096 0.00090 0.00006 -0.00057 0.00057 0.00000 0.00018 -0.00020 0.00021 -0.00039 0.00060 -0.00040 -0.00037 0.00076 -0.00038 -0.00022 -0.00054 0.00003 -0.00030 0.00032 0.00009 0.00006 -0.00017 0.00034 -0.00017 -0.00066 0.00064 0.00014 -0.00036 -0.00042 -0.00065 0.00006 0.00030 0.00074 0.00113 0.00488 -0.00308 -0.00127 -0.00093 -0.00481 0.00312 0.00015 -0.00020 0.00051 0.00016 0.00061 0.00080 0.00030 0.00049 -0.00036 -0.00001 -0.00060 -0.00025 0.00626 -0.00109 -0.00159 -0.00028 -0.00043 -0.00123 0.00096 -0.00027 0.00090 -0.00178 0.00009 -0.00003 -0.00032 -0.00173 -0.00215 -0.00008 -0.00040 -0.00050 -0.00039 0.00030 -0.00051 0.00021 0.00079 -0.00040 -0.00095 0.00005 0.00038 -0.00043 0.00057 0.00047 -0.00103 -0.00091 -0.00046 0.00137 -0.00065 0.00058 0.00006 -0.00066 -0.00009 0.00075 -0.00002 0.00004 0.00001 -0.00027 0.00052 -0.00028 -0.00108 -0.00003 0.00110 -0.00024 -0.00051 0.00010 -0.00017 0.00031 0.00008 -0.00004 -0.00027 0.00009 -0.00023 -0.00055 0.00050 0.00018 -0.00014 -0.00038 -0.00058 0.00004 0.00028 0.00071 0.00104 0.00447 -0.00285 -0.00117 -0.00085 -0.00442 0.00288 0.00016 -0.00018 0.00046 0.00012 0.00057 0.00073 0.00030 0.00047 -0.00036 -0.00003 -0.00057 -0.00024 3.43931 2.63791 2.65642 2.77338 2.65718 2.54484 2.58118 2.55451 2.59891 2.55827 2.58135 1.92382 1.92361 2.68729 2.69671 2.05670 2.08390 2.08153 2.08392 1.85289 2.19461 2.23568 1.81178 1.93434 2.05766 2.08079 2.08991 2.11249 2.23566 1.84083 2.20669 1.93934 2.31481 2.02904 1.97993 2.12379 2.17947 2.07383 2.07111 2.13825 1.92468 1.90555 1.92482 1.90840 1.89184 1.90840 2.01059 2.00506 2.26753 3.14140 -0.00031 -0.00032 3.14116 0.00018 -3.14144 -3.14129 0.00027 1.04287 3.13999 -1.04597 -2.09887 -0.00175 2.09548 -0.00025 3.14123 0.00005 -3.14152 -3.14100 0.00073 -3.13860 -0.00201 3.14080 -0.00056 3.13860 0.00200 0.00021 3.14155 -3.14133 0.00001 0.00036 -3.14114 -3.14134 0.00034 3.14127 -0.00007 -0.00044 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001020 0.000248 0.006558 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.802116e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 11 11 11 12 7 9 11 8 9 7 12 10 12 10 17 18 8 10 13 14 15 16 1.8167 1.3965 1.4066 1.4678 1.4063 1.3473 1.3654 1.3519 1.3748 1.3547 1.3659 1.0181 1.0181 1.423 1.4282 1.0884 1.103 1.1018 1.103 -DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 9 8 7 10 10 10 17 2 2 4 3 3 7 2 2 3 5 5 6 2 2 2 14 14 15 1 1 4 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 11 11 9 12 12 17 18 18 4 8 8 7 10 10 3 13 13 6 8 8 14 15 16 15 16 16 4 5 5 106.1456 125.7711 128.0833 103.7618 110.8526 117.9498 119.2172 119.7213 121.0615 128.0614 105.4454 126.4932 111.1683 132.6548 116.1769 113.4789 121.6506 124.8706 118.8592 118.6709 122.4698 110.2771 109.1779 110.2834 109.3586 108.3645 109.3595 115.26 114.8834 129.8565 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 8 8 12 12 7 7 12 12 10 10 17 17 18 18 2 2 4 4 3 3 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 9 9 7 7 12 12 10 10 12 12 10 10 10 10 8 8 8 8 10 10 10 4 8 4 8 3 13 3 13 14 15 16 14 15 16 7 10 2 13 2 8 1 5 6 8 1 4 5 8 5 8 3 10 3 10 5 6 5 180.0024 0.0112 -0.0239 179.985 -0.0077 -179.9961 -179.9807 0.031 59.7468 179.9218 -59.8983 -120.2852 -0.1102 120.0698 0.007 180.0122 0.0005 -180.0116 -180.0067 -0.0174 -180.0843 0.0486 180.0213 0.0166 180.0822 -0.0503 0.0028 180.0077 -180.0113 -0.0064 -0.0117 -180.016 -180.003 -0.0073 180.0024 -0.0024 0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 0 177.55069999999995 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.020833 0.000000 5.718019 2.229241 0.000000 2.600094 2.429130 3.567754 0.000000 2.602930 4.020171 3.698652 2.440510 0.000000 4.991692 4.614177 3.041239 4.237118 2.392536 0.000000 3.795463 1.365833 2.269218 1.341540 2.676934 3.668763 0.000000 4.369989 2.185533 1.372277 2.443233 2.367265 2.431129 1.385676 0.000000 5.988049 1.369666 1.316793 3.509875 4.436844 4.278672 2.200369 2.131523 0.000000 3.866098 3.489495 2.528395 2.831688 1.354871 1.405450 2.366178 1.391213 3.507390 0.000000 5.556289 1.442797 3.614661 3.050652 5.147250 6.026761 2.512035 3.596864 2.506798 4.831791 0.000000 1.713306 3.538231 4.006130 1.350925 1.354913 3.613905 2.211697 2.657107 4.351502 2.316743 4.367783 0.000000 7.028018 2.153181 2.133889 4.499396 5.513517 5.175074 3.232760 3.184753 1.081579 4.536607 2.810979 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-1.88689 -0.36373 0.17252 -1.55793 -0.68209 -0.94035 0.21177 0.00595 -0.21668 0.29730 0.29117 -0.11196 0.25741 -0.06350 0.67155 0.08367 0.36586 -0.16377 -0.71121 -0.00002 -0.01981 -0.02779 -0.02642 0.00168 0.00980 0.00676 -0.02816 0.01963 0.00546 -0.01583 0.00859 -0.01267 0.01369 0.04461 -0.00483 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74383 1.22403 0.97454 1.00948 1.09750 0.89300 1.79191 1.79539 1.80151 0.22742 0.22718 0.22751 0.79394 0.83789 0.90659 0.68845 0.76017 0.94548 1.15912 0.83101 0.83529 0.65305 0.99385 1.00287 1.13113 0.05543 0.04597 0.40293 1.15969 0.83038 0.88126 0.73673 0.91271 1.15015 0.88876 -0.06159 0.26156 0.28936 1.15967 0.83038 0.88211 0.71874 0.91322 1.13373 0.91371 -0.14789 0.25170 0.29059 1.15962 0.83047 0.87813 0.70636 1.13158 0.92275 0.91592 0.25061 -0.13003 0.30338 1.15907 0.83136 0.81909 0.74792 1.00245 0.94927 1.19441 0.19034 0.19257 0.53659 1.17418 0.81400 0.77104 0.21358 0.84901 0.94253 0.85434 -0.11681 0.13618 0.20478 1.17409 0.81397 0.75670 0.31586 0.90650 0.90415 0.88920 -0.04547 0.13569 0.23991 1.17433 0.81416 0.77819 0.42097 0.96968 0.80614 0.83101 0.15272 0.11968 0.20834 1.17439 0.81406 0.77824 0.24176 0.92892 0.85297 0.77629 0.17101 -0.07416 0.17207 1.17418 0.81440 0.73886 0.69568 0.92000 0.82015 0.98289 0.15499 0.09271 0.21803 1.17430 0.81429 0.77320 0.49454 0.86927 0.87588 0.83647 0.13014 0.18951 0.23080 0.51552 0.21316 0.51205 0.22937 0.51408 0.25922 0.51201 0.22949 0.49124 0.17919 0.48940 0.16745 -4.1441 1.2118 0.0020 4.3176 -69.9369 -70.6211 -76.8213 13.5847 0.0080 0.0157 2.5229 1.8387 -4.3616 13.5847 0.0080 0.0157 -108.1850 81.3894 0.0248 -3.9359 8.9366 0.0043 -17.3139 8.6888 0.0500 0.0124 -1680.1699 -1013.6240 -83.3241 139.8626 0.1103 194.4199 0.0769 0.0598 -0.0497 -440.1699 -322.5465 -212.4196 0.0153 0.0336 29.9130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.55069999999995 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.165575 0.000000 5.894416 2.302986 0.000000 2.687791 2.483063 3.650634 0.000000 2.684541 4.091970 3.777015 2.451627 0.000000 5.036803 4.692837 3.116644 4.235919 2.359810 0.000000 3.917785 1.396501 2.334080 1.365396 2.716436 3.698909 0.000000 4.511677 2.243545 1.406346 2.490009 2.411195 2.449511 1.422966 0.000000 6.150411 1.406561 1.347323 3.577696 4.509728 4.362352 2.240775 2.166698 0.000000 3.978795 3.575660 2.596026 2.870939 1.374811 1.365946 2.420237 1.428177 3.581273 0.000000 5.674456 1.467756 3.719156 3.098415 5.217314 6.117327 2.549675 3.674393 2.584473 4.928917 0.000000 1.816692 3.593664 4.078928 1.351935 1.354718 3.584735 2.237456 2.695562 4.413407 2.339070 4.417877 0.000000 7.195008 2.183957 2.162563 4.572931 5.593944 5.278148 3.277438 3.226746 1.088400 4.618593 2.892069 5.483252 0.000000 5.491530 2.119648 4.316508 3.118172 5.352497 6.470284 2.877893 4.101051 3.291906 5.232431 1.102961 4.429178 3.646581 0.000000 6.766685 2.104911 4.010373 4.156888 6.139238 6.756487 3.424364 4.320160 2.698084 5.679148 1.101764 5.447261 2.562487 1.798899 0.000000 5.494779 2.119735 4.315837 3.120371 5.354025 6.470787 2.878928 4.101373 3.290857 5.233252 1.102971 4.431065 3.644921 1.788752 1.798917 0.000000 5.054356 5.591758 4.131260 4.791070 2.546075 1.018055 4.484164 3.361154 5.357864 2.063933 6.979570 3.892116 6.290916 7.274429 7.680563 7.275157 0.000000 5.966888 4.797232 2.829178 4.846190 3.283782 1.018097 4.055165 2.656857 4.168070 2.069121 6.262632 4.403890 4.940402 6.700495 6.753392 6.700506 1.772715 0.000000 1.2170568 0.6634203 0.4305494 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= 136 136 137 137 137 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3627 LenP2D= 12709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -965.150500385197 -965.147338329928 0.003162055269 -965.302944884886 -0.155606554958 -965.296251029800 0.006693855086 -965.319744754753 -0.023493724953 -965.324166269728 -0.004421514975 -965.324317619475 -0.000151349747 -965.324341510210 -0.000023890735 -965.324343468594 -0.000001958384 -965.324339907371 0.000003561223 -965.324339879312 0.000000028059 -965.324339999165 -0.000000119853 -965.324340080055 -0.000000080889 -965.324340085472 -0.000000005418 -965.324340085699 -0.000000000226 -965.324340085776 -0.000000000077 -965.324340085766 0.000000000010 -965.324340086 17 9.626822769570e+02 -3.803571521213e+03 1.109444336160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63041589e+00 4.76764474e-01 7.80772514e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.036279846 -0.029754717 -0.000005641 -0.017752698 -0.016902319 -0.000078366 -0.002922165 0.042409397 -0.000026362 0.009622315 -0.012798863 0.000039453 0.009865385 0.001292621 0.000036273 -0.001033222 -0.032553368 -0.000000922 -0.000086112 -0.017999303 0.000088123 -0.000207313 0.013709244 -0.000049911 -0.021903162 0.005662420 0.000051700 0.019396662 0.048844281 0.000040947 0.002130553 -0.005421413 -0.000043080 -0.021765921 0.017889037 -0.000077609 -0.004558420 0.000467686 0.000003896 -0.000767702 -0.008496609 0.002809357 -0.005272466 0.000047364 0.000003256 -0.000798605 -0.008473867 -0.002772014 0.006266838 0.000595208 -0.000008238 -0.006493815 0.001483202 -0.000010863 0.048844281 0.014228823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.338212856758 -965.338304729933 -0.000091873174 -965.338273794952 0.000030934981 -965.338315046026 -0.000041251075 -965.338317190210 -0.000002144184 -965.338317228220 -0.000000038009 -965.338317267915 -0.000000039695 -965.338317267858 0.000000000057 -965.338317268428 -0.000000000570 -965.338317268430 -0.000000000003 -965.338317268431 -0.000000000001 -965.338317268 11 9.618617029053e+02 -3.773684753694e+03 1.095066938931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694001 -14.082242 -14.036067 -14.017752 -14.016063 -14.012259 -10.018613 -10.010497 -9.988440 -9.981913 -9.957618 -9.947736 -9.173117 -6.999097 -6.985540 -6.984190 -0.969831 -0.925950 -0.879174 -0.839037 -0.813396 -0.768518 -0.703259 -0.681106 -0.621527 -0.593363 -0.556290 -0.532688 -0.499309 -0.476604 -0.470196 -0.448797 -0.421121 -0.413095 -0.406001 -0.392903 -0.379651 -0.361380 -0.341951 -0.281556 -0.278538 -0.262915 -0.255967 -0.245895 -0.242858 -0.214681 -0.207310 -0.071018 -0.048160 -0.017594 -0.004888 0.051705 0.070149 0.073571 0.089161 0.096578 0.102911 0.109106 0.146639 0.150732 0.170588 0.188405 0.194597 0.200715 0.216019 0.222886 0.241644 0.251494 0.255892 0.272373 0.280224 0.292211 0.311162 0.312372 0.325647 0.337624 0.340263 0.354923 0.371176 0.378597 0.395657 0.408580 0.429074 0.440581 0.440682 0.490642 0.497018 0.502195 0.553257 0.566043 0.568605 0.573295 0.604428 0.620548 0.633686 0.642859 0.671769 0.676078 0.708984 0.719167 0.735533 0.754733 0.770010 0.784166 0.817247 0.825190 0.847129 0.899159 0.938603 0.971095 0.987744 1.023102 1.041597 1.066427 1.087700 1.094818 1.128413 1.171480 1.196175 1.328574 1.377993 1.426174 1.458944 1.513454 5.885204 5.910645 5.915988 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0.83101 0.83176 0.69327 0.97618 0.98271 1.12492 0.07523 0.06485 0.40977 1.15983 0.83026 0.88889 0.77510 0.89587 1.12160 0.88204 -0.03665 0.26779 0.29824 1.15970 0.83037 0.88294 0.73021 0.90368 1.12669 0.91424 -0.15300 0.25385 0.29653 1.15965 0.83046 0.87876 0.71653 1.11913 0.91980 0.91868 0.25464 -0.12789 0.30909 1.15905 0.83134 0.82086 0.74192 1.00384 0.96335 1.18947 0.20214 0.17865 0.51869 1.17427 0.81408 0.76826 0.25856 0.83384 0.92196 0.84166 -0.11692 0.12143 0.21214 1.17419 0.81405 0.75194 0.37716 0.88419 0.88431 0.87868 -0.04314 0.11641 0.25134 1.17442 0.81419 0.77937 0.43110 0.95734 0.78596 0.82104 0.14111 0.10967 0.21903 1.17441 0.81409 0.77956 0.23692 0.91642 0.85765 0.77434 0.15602 -0.07175 0.17572 1.17423 0.81444 0.73706 0.70572 0.91688 0.80442 0.97712 0.16088 0.09495 0.22045 1.17439 0.81433 0.76506 0.53587 0.84534 0.85782 0.82299 0.12427 0.18705 0.22710 0.51171 0.22051 0.50766 0.23218 0.51027 0.26311 0.50767 0.23223 0.48569 0.17550 0.48591 0.16632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N C C C C C C H H H H H H -0.010580 -0.148904 -0.082979 0.054780 0.021156 -0.609325 0.170716 -0.089125 -0.233237 0.186613 -0.606135 -0.354223 0.267775 0.260165 0.226622 0.260096 0.338815 0.347771 0.00000 -1.71963447e+00 6.72136251e-01 -3.30408000e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3709 1.7084 -0.0008 4.6929 -70.6468 -69.6868 -77.5229 15.8341 0.0005 0.0025 1.9720 2.9320 -4.9041 15.8341 0.0005 0.0025 -115.5381 80.8416 -0.0428 -5.4924 11.0400 -0.0119 -17.8191 8.6091 -0.0030 -0.0037 -1764.9025 -1034.9989 -84.6890 162.6570 -0.2448 220.1280 0.0554 -0.2432 0.0642 -457.7145 -339.8701 -218.1026 0.0205 -0.0514 33.2580 0 -965.3383173 4.629E-9 4.42E-4 1.4661611,2.1799007,-3.6460618,11.7722363,0.0003567,0.0018327 C01 [X(C6H6Cl1N5)] -1.7196345 0.6721363 -0.0003304 @ 0.000744076 -0.000700470 -0.000056904 0.000315771 0.000852503 -0.000021332 -0.000130890 -0.000997168 0.000015608 0.000267366 -0.000219308 -0.000060738 0.000084516 -0.000535995 -0.000057977 0.000017593 0.000243593 0.000002417 -0.001181641 0.000763504 0.000002805 0.000926036 -0.000220114 -0.000009138 0.000589406 -0.000159507 0.000012464 -0.001316932 -0.000355386 -0.000038112 0.000049805 -0.000079149 0.000003501 -0.000494190 0.001287680 0.000208769 0.000043067 0.000035796 -0.000005790 -0.000084555 0.000101417 -0.000080735 0.000170402 -0.000061221 -0.000000483 -0.000085695 0.000098815 0.000079664 -0.000038040 0.000023473 0.000000589 0.000123906 -0.000078465 0.000005394 177.55069999999995 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145989 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.55069999999995 0 1 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10218.inp" -scrdir="/scratch/" chk=000145989-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 000145989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001332 0.000442 0.003445 0.001321 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.540685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.4178064451 140 324 140 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.55069999999995 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.165575 0.000000 5.894415 2.302986 0.000000 2.687791 2.483063 3.650634 0.000000 2.684541 4.091969 3.777014 2.451626 0.000000 5.036803 4.692837 3.116643 4.235920 2.359811 0.000000 3.917785 1.396500 2.334080 1.365397 2.716436 3.698910 0.000000 4.511676 2.243545 1.406346 2.490009 2.411194 2.449512 1.422966 0.000000 6.150411 1.406561 1.347324 3.577696 4.509727 4.362353 2.240775 2.166699 0.000000 3.978795 3.575660 2.596025 2.870939 1.374812 1.365946 2.420237 1.428176 3.581273 0.000000 5.674456 1.467756 3.719156 3.098415 5.217313 6.117327 2.549674 3.674392 2.584472 4.928916 0.000000 1.816693 3.593663 4.078928 1.351935 1.354717 3.584734 2.237456 2.695562 4.413407 2.339070 4.417876 0.000000 7.195008 2.183957 2.162563 4.572931 5.593944 5.278149 3.277438 3.226746 1.088400 4.618592 2.892069 5.483251 0.000000 5.491530 2.119648 4.316508 3.118173 5.352496 6.470285 2.877893 4.101051 3.291906 5.232431 1.102961 4.429178 3.646581 0.000000 6.766685 2.104910 4.010373 4.156888 6.139237 6.756487 3.424363 4.320159 2.698084 5.679147 1.101764 5.447260 2.562486 1.798899 0.000000 5.494779 2.119735 4.315837 3.120371 5.354025 6.470788 2.878928 4.101372 3.290856 5.233252 1.102970 4.431065 3.644920 1.788751 1.798916 0.000000 5.054356 5.591758 4.131260 4.791070 2.546076 1.018055 4.484165 3.361154 5.357865 2.063933 6.979570 3.892116 6.290916 7.274429 7.680563 7.275157 0.000000 5.966887 4.797232 2.829177 4.846190 3.283782 1.018097 4.055165 2.656857 4.168070 2.069121 6.262631 4.403889 4.940402 6.700494 6.753391 6.700506 1.772715 0.000000 C6H6ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.55069999999995 AuxInfo=1/0/N:11,9,8,10,7,12,1,6,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClNN2N2N2NC3C3C3C3CC3HHHHHH/rB:;;;;;s2s4;s3s7;s2s3;s5s6s8;s2;s1s4s5;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.2170568 0.6634203 0.4305495 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= 3916 NPrTT= 19970 LenC2= 3627 LenP2D= 12709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -965.177809262002 -965.159395491675 0.018413770327 -965.313664334950 -0.154268843275 -965.301708973508 0.011955361442 -965.333255716607 -0.031546743099 -965.337946491063 -0.004690774456 -965.338144728951 -0.000198237887 -965.338180124722 -0.000035395772 -965.338183321179 -0.000003196456 -965.338302038099 -0.000118716920 -965.338301932987 0.000000105113 -965.338302152821 -0.000000219834 -965.338302247590 -0.000000094769 -965.338302257577 -0.000000009987 -965.338302258184 -0.000000000607 -965.338302258246 -0.000000000062 -965.338302258257 -0.000000000010 -965.338302258258 -0.000000000002 -965.338302258 18 9.618618007101e+02 -3.773685016574e+03 1.095067107160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 3.16D+02 1.03D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 1.45D+02 2.33D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 7.08D-01 1.84D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 1.05D-03 4.87D-03. 47 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 2.94D-07 5.68D-05. 11 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 3.70D-11 8.09D-07. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 7.61D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.416 -0.500 128.764 0.001 -0.003 47.051 289.155 -2.117 279.279 -0.014 -0.014 70.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.900S 2017-07-21T08:36:40.000+02:00 -100.69400 -14.08225 -14.03605 -14.01775 -14.01606 -14.01225 -10.01861 -10.01049 -9.98844 -9.98191 -9.95762 -9.94773 -9.17312 -6.99910 -6.98554 -6.98419 -0.96983 -0.92595 -0.87917 -0.83904 -0.81339 -0.76852 -0.70326 -0.68111 -0.62153 -0.59336 -0.55629 -0.53269 -0.49931 -0.47660 -0.47019 -0.44880 -0.42112 -0.41309 -0.40600 -0.39290 -0.37965 -0.36138 -0.34195 -0.28156 -0.27853 -0.26292 -0.25597 -0.24589 -0.24286 -0.21467 -0.20731 -0.07102 -0.04816 -0.01759 -0.00489 0.05171 0.07015 0.07357 0.08917 0.09658 0.10291 0.10910 0.14660 0.15073 0.17061 0.18842 0.19460 0.20071 0.21602 0.22290 0.24163 0.25162 0.25588 0.27237 0.28022 0.29218 0.31116 0.31232 0.32568 0.33760 0.34025 0.35492 0.37112 0.37860 0.39567 0.40855 0.42907 0.44058 0.44068 0.49063 0.49699 0.50223 0.55325 0.56605 0.56861 0.57328 0.60443 0.62053 0.63369 0.64285 0.67177 0.67606 0.70899 0.71923 0.73570 0.75475 0.77000 0.78414 0.81725 0.82522 0.84715 0.89914 0.93861 0.97110 0.98774 1.02308 1.04157 1.06640 1.08772 1.09480 1.12839 1.17140 1.19616 1.32860 1.37795 1.42621 1.45900 1.51340 5.88523 5.91077 5.91599 8.82643 22.32954 22.42181 22.47676 22.51070 22.56398 22.68863 31.44329 31.46012 31.50864 31.53120 31.54470 217.73002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N C C C C C C H H H H H H -0.010492 -0.148861 -0.082933 0.054768 0.021125 -0.609396 0.170685 -0.089236 -0.233270 0.186803 -0.606173 -0.354327 0.267823 0.260178 0.226617 0.260110 0.338803 0.347776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N N N C C C C C C -0.010492 -0.148861 -0.082933 0.054768 0.021125 0.077183 0.170685 -0.089236 0.034553 0.186803 0.140732 -0.354327 0.00000 1.82840544e+00 2.55149084e-01 -1.90315822e-04 1.50416227e+02 -5.00346420e-01 1.28763955e+02 1.29000381e-03 -3.44806475e-03 4.70514863e+01 -0.0011 0.0020 0.0021 1.6607 7.6594 9.3053 35.4411 100.9000 126.2941 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 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 35.0181 100.8814 126.2878 176.6851 210.5821 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