Gaussian 09 GINC-KIMIK2021 CBGUSER 000174111 EM64L-G09RevD.01 23-Sep-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 192.42989999999992 0 1 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21405.inp" -scrdir="/scratch/" chk=000174111.chk nprocshared=4 mem=7500MB #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 000174111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 6 7 8 8 9 9 7 7 10 5 10 6 7 8 11 12 9 13 10 14 1.7841 1.7841 1.7157 1.3519 1.3519 1.3855 1.4923 1.3905 1.0847 1.0942 1.3904 1.0859 1.3856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 5 5 8 1 1 1 2 2 5 6 6 9 8 8 10 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 6 7 7 8 11 11 2 5 12 5 12 12 9 13 13 10 14 14 4 9 9 116.3655 124.0426 116.6013 119.3561 117.9055 122.0178 120.0767 110.2017 111.5817 106.0353 111.5857 106.0387 111.1149 119.7365 120.132 120.1314 117.9054 120.2854 121.8092 114.8034 121.152 124.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 4 4 7 7 4 4 4 6 6 6 5 5 11 11 6 6 13 13 8 8 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 7 3 9 8 11 8 11 1 2 12 1 2 12 9 13 9 13 10 14 10 14 3 4 3 4 0.0003 179.9573 -179.9112 -0.0178 0.0061 179.9979 -179.9498 0.042 61.9308 -61.8397 -179.9579 -118.1101 118.1194 0.0012 0.0042 179.9846 -179.9877 -0.0074 -0.0199 179.9676 179.9997 -0.0128 179.9147 0.0278 -0.0726 -179.9595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2901 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00867 0.01650 0.02215 0.02230 0.02244 0.02251 0.02277 0.02295 0.02315 0.07662 0.09603 0.13534 0.16000 0.16048 0.16069 0.17980 0.22133 0.23369 0.24068 0.24432 0.25028 0.25908 0.26215 0.27410 0.29714 0.33592 0.34382 0.35303 0.35425 0.35509 0.43758 0.44847 0.47378 0.48259 0.51977 0.55539 RFO step: Lambda=-1.11416484D-05 EMin= 8.67183864D-03 1 2 0.00087085 0.00000087 0.00000083 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.53727 3.53722 3.44593 2.57923 2.51957 2.67377 2.84957 2.67704 2.06746 2.07154 2.66436 2.06788 2.67668 2.06444 2.06073 2.13435 2.05952 2.08931 2.06724 2.10393 2.11201 1.92212 1.94014 1.84602 1.94020 1.84605 1.96494 2.08533 2.10450 2.09336 2.04036 2.13170 2.11112 2.04695 2.05788 2.17835 0.00008 -3.14157 -3.14153 -0.00011 -0.00003 3.14151 -3.14157 -0.00003 1.07438 -1.07353 -3.14121 -2.06726 2.06802 0.00034 0.00001 3.14155 -3.14153 0.00001 -0.00003 3.14152 -3.14158 -0.00002 3.14151 0.00009 -0.00005 -3.14147 -0.00073 -0.00073 0.00062 0.00067 -0.00055 -0.00057 -0.00091 -0.00003 -0.00011 0.00002 -0.00034 -0.00005 -0.00007 -0.00017 0.00008 -0.00035 0.00004 0.00032 0.00021 0.00009 -0.00030 -0.00011 0.00013 -0.00004 0.00013 -0.00004 -0.00010 0.00007 -0.00019 0.00012 -0.00011 -0.00001 0.00012 0.00008 -0.00020 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00108 0.00252 0.00011 -0.00150 -0.00027 -0.00115 0.00000 -0.00013 -0.00025 -0.00021 -0.00008 -0.00006 -0.00024 0.00004 -0.00045 0.00053 -0.00008 0.00016 -0.00028 0.00011 -0.00061 0.00025 -0.00054 0.00026 -0.00054 0.00111 0.00014 -0.00018 0.00004 -0.00073 0.00074 -0.00001 0.00035 -0.00119 0.00083 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00019 0.00023 0.00002 -0.00022 0.00020 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 -0.00299 -0.00300 0.00095 0.00129 -0.00028 -0.00090 -0.00211 0.00001 -0.00018 0.00024 -0.00059 -0.00004 0.00004 -0.00031 0.00047 -0.00122 -0.00015 0.00137 0.00089 0.00090 -0.00179 0.00001 0.00044 0.00013 0.00043 0.00013 -0.00116 0.00007 -0.00098 0.00091 -0.00025 -0.00047 0.00072 0.00022 -0.00027 0.00005 -0.00015 0.00001 -0.00016 0.00021 0.00005 0.00013 -0.00011 -0.00002 0.00025 -0.00038 -0.00006 0.00040 -0.00023 0.00009 0.00000 0.00007 -0.00009 -0.00001 0.00006 0.00011 -0.00002 0.00003 0.00020 -0.00017 0.00015 -0.00022 -0.00191 -0.00192 0.00347 0.00141 -0.00178 -0.00117 -0.00326 0.00001 -0.00031 0.00000 -0.00081 -0.00012 -0.00002 -0.00054 0.00051 -0.00167 0.00038 0.00128 0.00105 0.00062 -0.00167 -0.00061 0.00069 -0.00041 0.00068 -0.00042 -0.00006 0.00020 -0.00115 0.00095 -0.00098 0.00027 0.00071 0.00058 -0.00146 0.00088 -0.00013 -0.00001 -0.00013 0.00020 0.00004 0.00011 -0.00008 -0.00001 0.00006 -0.00014 -0.00004 0.00018 -0.00002 0.00008 0.00000 0.00006 -0.00008 -0.00001 0.00005 0.00009 -0.00001 0.00003 0.00017 -0.00016 0.00013 -0.00019 3.53536 3.53530 3.44940 2.58063 2.51779 2.67261 2.84630 2.67706 2.06714 2.07154 2.66355 2.06776 2.67666 2.06390 2.06124 2.13269 2.05990 2.09060 2.06830 2.10455 2.11034 1.92152 1.94083 1.84560 1.94089 1.84563 1.96488 2.08553 2.10335 2.09430 2.03938 2.13198 2.11183 2.04753 2.05642 2.17923 -0.00006 -3.14158 3.14153 0.00009 0.00001 -3.14156 3.14153 -0.00004 1.07444 -1.07367 -3.14125 -2.06708 2.06799 0.00042 0.00001 -3.14157 3.14157 0.00000 0.00002 -3.14157 -3.14159 0.00000 -3.14151 -0.00007 0.00008 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000914 0.000257 0.002686 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.997291e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 6 7 8 8 9 9 7 7 10 5 10 6 7 8 11 12 9 13 10 14 1.8718 1.8718 1.8235 1.3649 1.3333 1.4149 1.5079 1.4166 1.0941 1.0962 1.4099 1.0943 1.4164 1.0925 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 4 4 6 5 5 8 1 1 1 2 2 5 6 6 9 8 8 10 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 6 7 7 8 11 11 2 5 12 5 12 12 9 13 13 10 14 14 4 9 9 118.0713 122.2893 118.0018 119.7089 118.4444 120.5465 121.0091 110.1295 111.1621 105.769 111.1655 105.771 112.5827 119.4804 120.5792 119.9405 116.9043 122.1377 120.9581 117.2816 117.908 124.8103 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 10 10 5 5 4 4 7 7 4 4 4 6 6 6 5 5 11 11 6 6 13 13 8 8 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 7 3 9 8 11 8 11 1 2 12 1 2 12 9 13 9 13 10 14 10 14 3 4 3 0.0044 -179.9985 180.0037 -0.0062 -0.0016 -180.0045 180.0013 -0.0016 61.5575 -61.5087 -179.978 -118.4452 118.4886 0.0192 0.0004 -180.0024 180.0033 0.0004 -0.002 -180.0041 -179.9991 -0.0013 -180.0049 0.0051 -0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.42989999999992 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.926503 0.000000 5.423035 5.420182 0.000000 3.148093 3.147287 2.591782 0.000000 2.714555 2.714621 3.847785 1.351895 0.000000 3.754325 3.754463 4.442983 2.417493 1.385486 0.000000 1.784103 1.784105 5.004159 2.421055 1.492347 2.484736 0.000000 4.873761 4.873253 3.977759 2.795197 2.378345 1.390547 3.749653 0.000000 5.144222 5.143068 2.706102 2.417558 2.728664 2.405134 4.220836 1.390362 0.000000 4.379710 4.378568 1.715725 1.351878 2.297489 2.728599 3.653389 2.378242 1.385552 0.000000 4.014770 4.015427 5.527213 3.397817 2.165543 1.084667 2.718990 2.149860 3.389551 3.813208 0.000000 2.336379 2.336428 5.929600 3.343646 2.144932 2.572517 1.094161 3.958728 4.737704 4.440727 2.341710 0.000000 5.774662 5.774133 4.855378 3.881130 3.370261 2.151496 4.632442 1.085933 2.151323 3.370176 2.479270 4.650915 0.000000 6.177640 6.176047 2.896921 3.396603 3.813406 3.391130 5.305455 2.152045 1.084839 2.163602 4.289874 5.806047 2.482579 0.000000 1.2576312 0.5084466 0.4609737 -10.00859 -9.97983 -9.95107 -9.94567 -9.94268 -9.20053 -9.18867 -9.18865 -7.02592 -7.01474 -7.01474 -7.01276 -7.01137 -7.00057 -7.00057 -6.99978 -6.99978 -0.92529 -0.85334 -0.81460 -0.77409 -0.76035 -0.71997 -0.64058 -0.59648 -0.57195 -0.49884 -0.48528 -0.45734 -0.42996 -0.42596 -0.42240 -0.39646 -0.38753 -0.36893 -0.32434 -0.29727 -0.29120 -0.28509 -0.27096 -0.26409 -0.26360 -0.24943 -0.24156 -0.09688 -0.07625 -0.02813 0.01573 0.01711 0.07648 0.07902 0.09764 0.10662 0.12536 0.15937 0.18541 0.20206 0.21424 0.23190 0.24562 0.25779 0.29547 0.30776 0.31637 0.32314 0.34328 0.34454 0.35656 0.36923 0.38889 0.39519 0.40596 0.41707 0.46315 0.46809 0.49636 0.55341 0.58004 0.58550 0.58795 0.60162 0.61479 0.63721 0.65082 0.67611 0.69186 0.71994 0.72241 0.73649 0.73971 0.74198 0.79376 0.86608 0.87307 0.90476 0.94802 0.97142 1.01635 1.05703 1.08164 1.14426 1.19015 1.24187 1.38204 1.43833 5.85868 5.87232 5.88339 5.88622 5.89097 5.89361 5.90090 5.90487 5.90548 8.63157 8.71364 8.86067 22.28158 22.43487 22.49303 22.57400 22.62589 22.72635 31.51256 217.51602 217.59820 217.77935 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 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0.00001 0.01384 0.00000 0.03440 0.01983 0.01727 -0.00173 0.00424 0.00039 -0.01204 -0.00647 0.00267 0.00000 0.00627 0.00015 -0.00001 -0.00002 -0.00057 -0.00035 0.00257 -0.00117 0.00126 0.00141 -0.00161 0.00409 -0.00004 -0.00070 0.00019 0.00026 -0.00022 -0.00001 0.00029 0.00000 0.00000 0.00029 0.00007 0.00031 0.00886 -0.02208 -0.00085 -0.00001 0.01797 0.00338 -0.03044 -0.02663 0.03932 -0.00370 0.10259 0.00020 -0.04821 -0.05125 -0.00001 -0.01789 0.14145 -0.00010 -0.00008 0.00384 0.00158 -0.00013 0.00694 -0.00015 -0.00020 0.08279 0.00007 0.00008 0.02143 0.01046 -0.30691 -0.00643 -0.53938 0.10860 0.48008 0.09032 0.33754 -0.20243 0.32589 -1.20439 0.00108 0.33875 -0.00139 0.66970 -1.13767 -0.00291 -1.86727 -0.00917 1.11825 1.32101 -1.21493 -0.97181 -1.00068 0.00242 0.00104 0.19195 0.67847 -0.45986 3.39999 -1.56335 -0.51726 0.00483 1.38064 0.00157 -1.19691 -0.22258 0.00187 -0.32697 -0.56770 -0.25999 -0.02317 -0.76881 0.00282 -0.20322 0.06087 0.13823 -1.55738 -0.31898 -0.00289 0.86828 1.08838 0.71505 -2.25319 1.67493 3.08258 2.17762 1.99399 0.00063 -0.00010 -0.06197 -0.00013 -0.03751 0.00004 -0.05746 -0.04488 -0.00014 -0.02253 -0.00014 -0.31498 -0.05002 -0.16347 0.00052 -0.04210 0.00164 0.04897 0.05753 -0.00509 -0.00003 -0.06396 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97426 1.01152 1.08936 0.91092 1.80101 1.79860 1.78838 0.22742 0.22748 0.22840 0.90194 0.87300 0.74183 0.91324 0.84014 0.61316 0.74384 1.22401 0.97426 1.01152 1.08937 0.91092 1.80103 1.79856 1.78841 0.22742 0.22748 0.22840 0.90216 0.87247 0.74213 0.91357 0.83923 0.61371 0.74383 1.22402 0.97461 1.00952 1.09474 0.90995 1.79896 1.78810 1.80167 0.22694 0.22775 0.22745 0.88282 0.74556 0.90916 0.82755 0.61414 0.94433 1.15973 0.83028 0.89010 0.73644 0.97205 1.12153 0.84526 -0.13314 0.18443 0.25728 1.17435 0.81403 0.77262 0.26222 0.89681 0.90482 0.78997 -0.25180 0.07076 0.22208 1.17431 0.81407 0.75533 0.50766 0.93678 0.94040 0.77502 0.07231 0.14884 0.23055 1.17440 0.81382 0.71257 1.03187 0.92371 0.91244 0.75729 0.17389 0.28367 0.08963 1.17441 0.81411 0.76410 0.47960 0.93391 0.95246 0.73184 -0.02449 0.09492 0.21950 1.17433 0.81412 0.75590 0.48000 0.96267 0.90637 0.77625 0.16326 -0.11538 0.21785 1.17433 0.81407 0.76725 0.54809 0.89158 0.87866 0.82358 0.11027 0.07903 0.23144 0.51710 0.22958 0.51178 0.14954 0.51744 0.22731 0.51328 0.22344 -2.0718 4.8842 0.0050 5.3055 -75.9200 -74.6804 -80.9840 0.3374 0.0012 0.0065 1.2748 2.5144 -3.7892 0.3374 0.0012 0.0065 -84.8179 78.9393 -0.0216 -21.0715 36.8816 0.0210 -20.3312 15.0436 0.0304 0.0054 -2024.7786 -698.9963 -392.4727 -46.7472 -0.0003 -43.2737 0.1051 -0.0052 0.0562 -440.4470 -415.9045 -195.4220 0.0657 0.0030 -18.2775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.069051 0.000000 5.591124 5.590500 0.000000 3.236246 3.235818 2.707709 0.000000 2.795639 2.795674 3.985529 1.364869 0.000000 3.863107 3.863510 4.571664 2.434755 1.414900 0.000000 1.871842 1.871818 5.160107 2.463592 1.507927 2.527953 0.000000 4.997336 4.997650 4.084820 2.820250 2.432733 1.416631 3.818128 0.000000 5.258689 5.258711 2.783765 2.437247 2.784461 2.441430 4.292262 1.409916 0.000000 4.447901 4.447639 1.823508 1.333297 2.313700 2.748180 3.685194 2.408633 1.416441 0.000000 4.111342 4.111950 5.665001 3.418119 2.184573 1.094050 2.742985 2.191048 3.440693 3.841678 0.000000 2.412622 2.412629 6.098166 3.394043 2.178323 2.639022 1.096213 4.050640 4.830042 4.489623 2.391223 0.000000 5.908460 5.908891 4.956910 3.914516 3.433264 2.186670 4.710457 1.094276 2.173790 3.410955 2.536951 4.756291 0.000000 6.289573 6.289550 2.911153 3.410599 3.875841 3.447410 5.383252 2.195458 1.092456 2.189009 4.368931 5.912196 2.537312 0.000000 1.1779475 0.4803586 0.4387936 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2883 LenP2D= 9503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.17212223701 -1665.19070869584 -0.018586458827 -1665.28015504131 -0.089446345472 -1665.29034525903 -0.010190217714 -1665.30688402016 -0.016538761136 -1665.30771704462 -0.000833024454 -1665.30783408827 -0.000117043648 -1665.30784409913 -0.000010010867 -1665.30784556408 -0.000001464949 -1665.30817099972 -0.000325435635 -1665.30817122458 -0.000000224858 -1665.30817116963 0.000000054947 -1665.30817128328 -0.000000113650 -1665.30817128686 -0.000000003585 -1665.30817128778 -0.000000000918 -1665.30817128777 0.000000000005 -1665.30817128779 -0.000000000016 -1665.30817129 17 1.660861856682e+03 -5.426196654407e+03 1.358721587157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 983040000 MDV= 944436536 LenX= 944436536 LenY= 944418671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15093482e-01 1.92160637e+00 1.96552757e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 7 6 6 6 6 6 6 1 1 1 1 0.010711352 -0.015614543 -0.031387567 0.010656242 -0.015682884 0.031349104 -0.028200082 -0.037810912 -0.000032374 -0.008841946 0.000646353 -0.000041149 0.012674552 -0.011153044 0.000021306 0.002316106 0.015682401 -0.000005004 -0.003622848 0.025728198 0.000005445 -0.008534481 0.013988434 0.000007758 -0.018770270 0.008998458 -0.000024206 0.036054161 0.005879071 0.000097161 0.005389335 0.003641941 0.000009057 -0.000677288 0.002945262 0.000006863 -0.003422994 0.004733833 0.000002876 -0.005731840 -0.001982568 -0.000009270 0.037810912 0.014108045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.32129585838 -1665.32144797651 -0.000152118130 -1665.32140588319 0.000042093315 -1665.32146615305 -0.000060269861 -1665.32146774855 -0.000001595493 -1665.32167478789 -0.000207039344 -1665.32167497274 -0.000000184846 -1665.32167483829 0.000000134447 -1665.32167508651 -0.000000248218 -1665.32167509404 -0.000000007528 -1665.32167509550 -0.000000001462 -1665.32167509550 -0.000000000007 -1665.32167509551 -0.000000000003 -1665.32167509551 -0.000000000006 -1665.32167510 14 1.660090809725e+03 -5.385878332019e+03 1.339045889491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 983040000 MDV= 944436536 LenX= 944436536 LenY= 944418671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713758 -100.710375 -100.710374 -14.037835 -10.031600 -10.018310 -9.993495 -9.961599 -9.956583 -9.955433 -9.192754 -9.188928 -9.188914 -7.018575 -7.015327 -7.015325 -7.005117 -7.004094 -7.001080 -7.001077 -7.000267 -7.000264 -0.922857 -0.827597 -0.789124 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-0.00002 -0.00060 -0.00043 0.00221 -0.00111 0.00156 0.00115 -0.00143 0.00381 -0.00001 -0.00075 0.00035 0.00004 -0.00033 0.00000 0.00044 0.00001 0.00014 0.00021 0.00000 0.00175 0.00967 -0.01963 0.00077 0.00000 0.01543 0.00329 -0.02614 -0.02138 -0.04642 -0.00161 0.10108 0.00004 -0.03654 -0.07042 0.00000 -0.02013 0.13903 0.00001 -0.00001 0.00594 0.00620 -0.00001 0.00910 0.00000 0.00001 0.07485 -0.00001 0.00000 0.01499 -0.19045 0.00000 -0.00039 -0.55969 0.15875 0.48356 0.12232 0.44981 -0.33044 0.44832 -1.12505 0.00073 0.38353 -0.00042 1.02286 0.48541 0.00072 1.19261 1.44142 -0.00056 -1.37559 1.33565 -1.16426 -0.48365 0.00053 0.00032 0.50541 0.40491 -0.67974 2.01291 2.79792 1.51291 -1.16515 0.00026 0.00282 -1.31408 -0.10497 -0.00026 -0.45161 0.27612 -0.54522 -0.00526 0.00459 -0.56637 -0.20959 0.02267 0.00107 -1.48857 -0.50624 -0.00102 0.53534 1.29876 0.54796 2.16193 1.24998 3.18633 2.18444 1.95059 0.00004 -0.01950 -0.00007 -0.06686 -0.03585 -0.01484 0.00002 -0.07694 -0.00006 -0.01955 0.00000 -0.29134 -0.04827 -0.15035 -0.01234 -0.03747 0.00723 0.05694 0.05832 -0.00448 0.00000 -0.05874 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22399 0.97455 1.01166 1.09131 0.91881 1.80099 1.79832 1.78742 0.22767 0.22779 0.22884 0.89858 0.86587 0.72479 0.93147 0.86046 0.64436 0.74386 1.22399 0.97455 1.01166 1.09131 0.91881 1.80099 1.79829 1.78745 0.22767 0.22779 0.22884 0.89865 0.86542 0.72517 0.93154 0.85977 0.64495 0.74385 1.22399 0.97490 1.01001 1.09417 0.91772 1.79735 1.78800 1.80184 0.22755 0.22835 0.22781 0.85650 0.73658 0.90692 0.83869 0.67068 0.96657 1.15967 0.83037 0.88590 0.72723 0.98253 1.12112 0.84735 -0.13960 0.18189 0.25889 1.17440 0.81411 0.77114 0.29873 0.88618 0.88822 0.79080 -0.24576 0.06048 0.22071 1.17438 0.81411 0.75615 0.53015 0.92461 0.92939 0.76277 0.06666 0.13843 0.23641 1.17461 0.81382 0.71696 1.02929 0.90234 0.88226 0.71304 0.15511 0.25117 0.11358 1.17445 0.81416 0.76412 0.49440 0.92001 0.94487 0.72873 -0.01798 0.09308 0.22527 1.17440 0.81415 0.75860 0.50424 0.95759 0.89207 0.76085 0.16269 -0.11831 0.22190 1.17444 0.81413 0.76045 0.58917 0.88306 0.83974 0.80863 0.10903 0.08520 0.22652 0.51253 0.24089 0.50886 0.16411 0.51256 0.23400 0.50890 0.22596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H 0.039246 0.039283 -0.011457 0.144645 0.340979 -0.333064 -0.752188 -0.141112 -0.128170 -0.290366 0.246586 0.327038 0.253436 0.265144 0.00000 -7.57745492e-01 2.11706815e+00 1.56983779e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9260 5.3810 0.0040 5.7153 -76.7921 -75.0629 -81.5107 -0.2122 0.0022 0.0062 0.9965 2.7256 -3.7221 -0.2122 0.0022 0.0062 -86.0654 85.3341 -0.0072 -19.8030 41.6388 0.0173 -20.1924 16.1323 0.0267 0.0063 -2129.4400 -735.6164 -424.0316 -52.4170 -0.1163 -50.8865 -0.0115 -0.1503 -0.0749 -464.1621 -439.6124 -207.5138 0.0128 -0.0263 -20.7765 0 -1665.3216751 4.635E-9 4.818E-4 0.7408384,2.0264408,-2.7672791,-0.157781,0.0016183,0.0046459 C01 [X(C6H4Cl3N1)] -0.7577455 2.1170681 0.0015698 @ -0.000178789 0.000338772 0.000618321 -0.000179629 0.000341170 -0.000620229 -0.000403978 -0.000472888 -0.000003515 -0.001071495 -0.000393618 -0.000011782 0.001475182 0.001207670 0.000008331 0.000151347 -0.000742803 -0.000000647 -0.000555192 -0.000839146 -0.000000171 -0.000287487 -0.000229690 0.000001922 -0.000139336 0.000079295 -0.000003681 0.001084151 0.000575224 0.000015298 -0.000213519 0.000012671 -0.000002195 -0.000017646 0.000023657 0.000000723 0.000161492 0.000030943 -0.000000177 0.000174900 0.000068744 -0.000002197 192.42989999999992 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000174111 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.42989999999992 0 1 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23687.inp" -scrdir="/scratch/" chk=000174111-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 000174111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 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 (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| 0.001356 0.000472 0.003778 0.001519 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.063284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.4199561606 132 292 132 49 49 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.069051 0.000000 5.591124 5.590500 0.000000 3.236246 3.235818 2.707709 0.000000 2.795639 2.795674 3.985529 1.364868 0.000000 3.863107 3.863509 4.571664 2.434754 1.414899 0.000000 1.871842 1.871819 5.160107 2.463591 1.507926 2.527952 0.000000 4.997336 4.997649 4.084820 2.820249 2.432733 1.416631 3.818128 0.000000 5.258689 5.258710 2.783766 2.437247 2.784462 2.441430 4.292262 1.409915 0.000000 4.447901 4.447639 1.823508 1.333298 2.313701 2.748180 3.685194 2.408633 1.416441 0.000000 4.111342 4.111949 5.665001 3.418119 2.184573 1.094051 2.742984 2.191049 3.440693 3.841679 0.000000 2.412621 2.412629 6.098166 3.394043 2.178323 2.639021 1.096213 4.050640 4.830042 4.489623 2.391223 0.000000 5.908460 5.908890 4.956910 3.914516 3.433265 2.186671 4.710456 1.094276 2.173789 3.410955 2.536951 4.756290 0.000000 6.289573 6.289550 2.911153 3.410599 3.875841 3.447410 5.383252 2.195458 1.092456 2.189009 4.368932 5.912196 2.537313 0.000000 C6H4Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:8,6,9,5,10,7,3,1,2,4/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:14ClClClN2C3C3CC3C3C3HHHH/rB:;;;s4;s5;s1s2s5;s6;s8;s3s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 1.1779476 0.4803585 0.4387936 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= 3240 NPrTT= 15444 LenC2= 2883 LenP2D= 9503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.20049508611 -1665.20275379785 -0.002258711739 -1665.28883308025 -0.086079282404 -1665.29998310731 -0.011150027060 -1665.31951905163 -0.019535944320 -1665.32142156588 -0.001902514249 -1665.32163504658 -0.000213480700 -1665.32165218992 -0.000017143337 -1665.32165375897 -0.000001569053 -1665.32173286835 -0.000079109380 -1665.32173297339 -0.000000105044 -1665.32173291856 0.000000054831 -1665.32173313596 -0.000000217402 -1665.32173314472 -0.000000008757 -1665.32173314509 -0.000000000367 -1665.32173314514 -0.000000000052 -1665.32173314514 0.000000000000 -1665.32173314514 0.000000000005 -1665.32173315 18 1.660090816503e+03 -5.385878220444e+03 1.339045714635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 402653184 MDV= 364049508 LenX= 364049508 LenY= 364031643 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.04D-15 2.22D-09 XBig12= 2.40D+02 9.27D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 6.35D+01 1.73D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 5.21D-01 1.11D-01. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 1.11D-03 3.76D-03. 40 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 3.90D-07 9.71D-05. 8 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 3.57D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 1.06D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.341 -1.891 102.979 -0.001 -0.008 66.847 222.141 -6.278 208.961 -0.003 -0.020 120.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.900S 2017-09-23T02:44:00.000+02:00 -100.71375 -100.71038 -100.71037 -14.03784 -10.03160 -10.01832 -9.99349 -9.96161 -9.95659 -9.95543 -9.19275 -9.18893 -9.18891 -7.01857 -7.01533 -7.01533 -7.00511 -7.00409 -7.00108 -7.00108 -7.00027 -7.00026 -0.92286 -0.82760 -0.78913 -0.77190 -0.74962 -0.71901 -0.64298 -0.59892 -0.57729 -0.49592 -0.48187 -0.45696 -0.42399 -0.42202 -0.41456 -0.38893 -0.38718 -0.37093 -0.31476 -0.29768 -0.28876 -0.27996 -0.27181 -0.26794 -0.26602 -0.25233 -0.24560 -0.10842 -0.08577 -0.06552 -0.02596 -0.01252 0.06135 0.07478 0.09126 0.10110 0.11532 0.14803 0.18131 0.19483 0.20767 0.23267 0.23573 0.25729 0.29134 0.31006 0.31350 0.31796 0.32805 0.34074 0.34367 0.35727 0.37193 0.39126 0.39926 0.41103 0.44158 0.46182 0.49152 0.54569 0.55111 0.56762 0.58457 0.58858 0.61501 0.63006 0.65476 0.67448 0.69325 0.71069 0.72668 0.72838 0.73924 0.73973 0.79839 0.85128 0.86740 0.89395 0.93445 0.94635 1.00869 1.05466 1.06741 1.13074 1.16600 1.22080 1.36561 1.42452 5.86297 5.86827 5.88286 5.88741 5.88813 5.89607 5.89967 5.90162 5.91260 8.61251 8.67468 8.80881 22.27217 22.42262 22.47660 22.55145 22.59983 22.69201 31.50091 217.48988 217.54735 217.71198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H 0.039224 0.039260 -0.011460 0.144581 0.341012 -0.332957 -0.752192 -0.141178 -0.128174 -0.290301 0.246542 0.327039 0.253448 0.265155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C C C C C 0.039224 0.039260 -0.011460 0.144581 0.341012 -0.086415 -0.425152 0.112270 0.136981 -0.290301 0.00000 5.41350614e-01 2.18246837e+00 -1.19219535e-03 1.23340622e+02 -1.89111711e+00 1.02978963e+02 -1.30665981e-03 -7.67566211e-03 6.68473224e+01 0.0014 0.0017 0.0034 4.2717 6.7540 9.2667 28.2747 87.6900 114.3836 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 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 28.2333 87.6816 114.3835 163.7908 214.5837 265.7615 301.2782 353.6556 384.6265 445.6725 578.6259 593.4805 659.8227 686.7691 711.7985 745.9572 814.3321 882.2929 910.1564 945.6855 989.9118 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