Gaussian 09 GINC-KIMIK2065 CBGUSER 000227583 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.57949999999988 0 1 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17614.inp" -scrdir="/scratch/" chk=000227583.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 000227583 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 14 14 15 12 9 23 7 15 5 10 20 24 25 9 10 11 8 9 12 13 16 17 12 18 14 19 15 21 22 1.7245 1.3499 1.021 1.3854 1.3298 1.4498 1.5013 1.0375 1.026 1.0301 1.3919 1.5055 1.4234 1.4233 1.4554 1.428 1.4297 1.1177 1.1149 1.3715 1.0929 1.3724 1.0918 1.4327 1.0881 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 7 5 5 10 4 4 24 9 9 10 3 3 8 7 7 12 2 2 6 4 4 4 6 6 16 6 6 12 1 1 8 8 8 14 13 13 15 3 3 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 15 10 20 20 24 25 25 10 11 11 8 9 9 12 13 13 6 7 7 6 16 17 16 17 17 12 18 18 8 11 11 14 19 19 15 21 21 14 22 22 112.826 118.3415 109.0342 108.514 108.2556 109.3029 106.4696 105.4542 122.6753 119.1119 118.1931 122.0851 118.933 118.9819 118.1516 117.8021 124.0463 124.784 114.3789 120.8348 114.872 104.8817 110.6199 110.5944 110.1629 105.1595 120.7558 118.7572 120.4867 118.8079 119.0557 122.1364 119.5752 119.517 120.9078 119.0109 121.6729 119.3161 123.185 116.8139 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 23 23 15 15 7 7 10 10 20 20 5 5 5 20 20 20 10 10 11 11 9 9 9 11 11 11 9 9 10 10 3 3 9 9 3 3 8 8 7 7 13 13 7 7 12 12 6 6 18 18 8 8 19 19 13 13 21 21 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 9 9 7 7 15 15 5 5 5 5 10 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 6 7 8 9 14 22 24 25 24 25 6 16 17 6 16 17 2 7 2 7 4 16 17 4 16 17 12 18 12 18 12 13 12 13 2 6 2 6 1 11 1 11 14 19 14 19 1 8 1 8 15 21 15 21 3 22 3 22 -10.97 169.5864 -0.1418 179.9051 0.0563 -179.9341 157.1646 -89.3842 39.4551 152.9063 -87.9437 150.4311 37.533 29.9287 -91.6965 155.4054 -3.0193 176.3904 178.625 -1.9652 74.8639 -166.6721 -50.8501 -106.7661 11.6979 127.5199 1.2096 -178.9726 -177.22 2.5978 -179.8146 0.135 0.1385 -179.912 0.7212 -178.7466 -179.2334 1.2988 179.1971 -0.9026 -0.7491 179.1512 -0.0415 179.87 179.9048 -0.1837 -179.8572 0.2427 0.3282 -179.5719 -0.0385 179.9408 -179.9488 0.0305 0.0333 -179.9766 -179.9464 0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5958 LenP2D= 20053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.30D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00759 0.01227 0.01544 0.01638 0.01689 0.01747 0.01888 0.01914 0.01930 0.02012 0.02042 0.02055 0.02083 0.02150 0.02209 0.02288 0.02509 0.04893 0.05626 0.06320 0.08983 0.11361 0.12833 0.15129 0.15681 0.15945 0.16001 0.16011 0.16667 0.17189 0.19905 0.22003 0.22219 0.23293 0.23583 0.24165 0.24715 0.24984 0.24995 0.26318 0.28939 0.31425 0.31743 0.32148 0.33315 0.33939 0.34530 0.34606 0.35036 0.36376 0.36931 0.37767 0.38889 0.40014 0.40147 0.40536 0.41827 0.42871 0.43744 0.44741 0.46369 0.46944 0.49565 0.49680 0.56989 0.58324 0.87346 2.09548 RFO step: Lambda=-7.57139268D-07. 1 2 3 0.00186708 0.00000303 0.00000000 0.00000186 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.47492 2.59967 1.98978 2.61439 2.54392 2.76588 2.82150 1.94858 1.95394 1.94390 2.68217 2.89103 2.69744 2.75324 2.74064 2.69715 2.70850 2.08759 2.09019 2.62759 2.07033 2.63574 2.06797 2.70433 2.06824 2.07265 1.91094 2.06442 1.95772 1.93962 1.96016 1.98350 1.90843 1.92464 2.09324 2.09110 2.09507 2.12961 2.06829 2.08527 2.06214 2.05073 2.17032 2.12204 2.06885 2.09216 2.06346 1.84080 1.85789 1.91556 1.90702 1.86934 2.10728 2.08522 2.09050 2.08973 2.06561 2.12778 2.08736 2.07730 2.11852 2.07516 2.11589 2.09213 2.15907 2.02505 2.09907 -0.44468 2.71422 -0.00766 3.13922 0.00479 -3.13899 1.89327 -2.23121 -0.31720 1.84150 -1.04531 3.08881 1.10658 1.15404 -0.99503 -2.97726 -0.11192 3.01214 3.12282 -0.03630 1.28847 -2.88357 -0.83865 -1.94649 0.16466 2.20958 0.01373 3.13419 -3.03461 0.08585 -3.13794 0.00513 -0.00169 3.14139 0.00802 -3.11657 -3.12842 0.03017 3.13363 -0.02135 -0.00956 3.11865 0.00042 3.13918 -3.13959 -0.00083 -3.13904 0.01575 0.02374 -3.10465 -0.00317 3.13978 3.14132 0.00109 0.00062 -3.13870 3.14087 0.00155 -0.00011 -0.00001 0.00010 0.00000 -0.00006 0.00006 -0.00018 0.00003 0.00006 0.00003 -0.00021 -0.00018 0.00006 -0.00001 0.00008 0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00005 0.00000 -0.00045 0.00011 0.00011 0.00001 -0.00003 0.00001 -0.00033 0.00009 0.00024 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00015 0.00016 -0.00001 -0.00034 0.00016 -0.00001 0.00013 0.00011 -0.00004 -0.00006 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00007 0.00007 0.00016 0.00008 0.00006 0.00003 -0.00005 -0.00007 -0.00003 0.00001 -0.00006 -0.00002 -0.00015 -0.00007 0.00001 -0.00013 -0.00005 0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00017 -0.00035 -0.00001 -0.00002 0.00002 0.00032 0.00010 -0.00009 -0.00005 -0.00005 -0.00009 0.00004 0.00007 -0.00012 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00023 0.00000 -0.00019 -0.00004 -0.00027 0.00015 -0.00009 0.00007 -0.00020 0.00001 0.00018 0.00002 0.00005 -0.00007 -0.00001 -0.00003 0.00005 -0.00016 0.00006 0.00009 -0.00028 0.00020 0.00021 0.00014 -0.00032 0.00010 -0.00010 0.00013 -0.00002 -0.00001 -0.00007 0.00007 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00110 -0.00120 -0.00007 0.00003 0.00007 0.00006 -0.00154 -0.00141 -0.00099 -0.00087 0.00087 0.00071 0.00042 0.00044 0.00028 -0.00001 -0.00048 -0.00038 -0.00038 -0.00028 0.00112 0.00130 0.00132 0.00101 0.00119 0.00121 0.00010 0.00011 0.00023 0.00024 0.00005 0.00003 -0.00004 -0.00007 0.00025 0.00016 0.00034 0.00025 -0.00003 -0.00014 0.00000 -0.00011 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00011 -0.00001 0.00009 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00015 0.00046 -0.00003 -0.00007 0.00049 0.00016 0.00015 0.00015 0.00007 -0.00005 -0.00008 0.00010 -0.00003 0.00017 -0.00003 0.00001 0.00005 -0.00004 -0.00007 -0.00005 -0.00008 0.00000 0.00005 -0.00001 0.00000 -0.00057 0.00004 -0.00059 -0.00076 -0.00081 -0.00021 -0.00059 -0.00012 0.00007 -0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00008 0.00001 0.00007 -0.00007 0.00007 0.00000 0.00004 -0.00040 -0.00038 0.00014 0.00057 -0.00001 -0.00005 0.00007 -0.00002 -0.00012 -0.00002 0.00014 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00154 -0.00163 0.00003 -0.00001 -0.00007 0.00003 -0.00014 -0.00090 0.00201 0.00126 0.00175 0.00187 0.00222 -0.00039 -0.00028 0.00007 -0.00027 -0.00017 -0.00023 -0.00014 0.00055 0.00016 0.00055 0.00052 0.00013 0.00052 0.00019 0.00003 0.00021 0.00006 0.00003 0.00003 0.00006 0.00007 0.00014 0.00005 0.00011 0.00002 -0.00008 -0.00002 -0.00008 -0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00005 -0.00011 0.00010 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00005 -0.00005 0.00003 0.00002 0.00011 -0.00004 -0.00008 0.00051 0.00049 0.00025 0.00006 0.00002 -0.00010 -0.00017 0.00014 0.00004 0.00005 -0.00005 0.00000 0.00003 -0.00007 -0.00004 -0.00005 -0.00008 0.00000 0.00006 -0.00001 0.00000 -0.00079 0.00003 -0.00078 -0.00081 -0.00108 -0.00006 -0.00068 -0.00005 -0.00013 -0.00001 0.00012 0.00000 0.00005 -0.00005 -0.00010 -0.00002 0.00012 -0.00022 0.00013 0.00009 -0.00025 -0.00020 -0.00017 0.00028 0.00025 0.00009 -0.00016 0.00020 -0.00004 -0.00013 -0.00009 0.00021 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00006 -0.00004 0.00008 -0.00004 -0.00264 -0.00283 -0.00004 0.00002 0.00000 0.00009 -0.00168 -0.00230 0.00102 0.00039 0.00262 0.00258 0.00264 0.00005 0.00000 0.00006 -0.00075 -0.00055 -0.00061 -0.00042 0.00167 0.00146 0.00187 0.00153 0.00131 0.00173 0.00029 0.00015 0.00044 0.00030 0.00008 0.00006 0.00002 0.00000 0.00039 0.00021 0.00045 0.00026 -0.00011 -0.00015 -0.00008 -0.00013 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 0.00000 0.00009 0.00014 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00006 -0.00001 -0.00010 3.47495 2.59969 1.98990 2.61435 2.54384 2.76639 2.82199 1.94883 1.95400 1.94392 2.68207 2.89087 2.69758 2.75328 2.74070 2.69710 2.70850 2.08762 2.09012 2.62755 2.07028 2.63565 2.06797 2.70439 2.06824 2.07265 1.91014 2.06445 1.95694 1.93881 1.95908 1.98344 1.90774 1.92459 2.09312 2.09109 2.09519 2.12961 2.06834 2.08522 2.06204 2.05070 2.17044 2.12182 2.06899 2.09225 2.06321 1.84060 1.85773 1.91584 1.90727 1.86943 2.10712 2.08541 2.09046 2.08960 2.06552 2.12799 2.08736 2.07730 2.11853 2.07520 2.11592 2.09207 2.15903 2.02513 2.09902 -0.44732 2.71139 -0.00770 3.13924 0.00479 -3.13890 1.89160 -2.23351 -0.31618 1.84189 -1.04269 3.09139 1.10922 1.15409 -0.99502 -2.97719 -0.11267 3.01159 3.12221 -0.03672 1.29014 -2.88211 -0.83678 -1.94496 0.16597 2.21131 0.01402 3.13434 -3.03418 0.08614 -3.13787 0.00519 -0.00167 3.14139 0.00841 -3.11637 -3.12797 0.03043 3.13352 -0.02150 -0.00964 3.11852 0.00040 3.13917 -3.13964 -0.00087 -3.13909 0.01575 0.02384 -3.10451 -0.00319 3.13980 3.14130 0.00110 0.00065 -3.13877 3.14087 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000085 0.008442 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.454342e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 14 14 15 12 9 23 7 15 5 10 20 24 25 9 10 11 8 9 12 13 16 17 12 18 14 19 15 21 22 1.8388 1.3757 1.0529 1.3835 1.3462 1.4636 1.4931 1.0311 1.034 1.0287 1.4193 1.5299 1.4274 1.457 1.4503 1.4273 1.4333 1.1047 1.1061 1.3905 1.0956 1.3948 1.0943 1.4311 1.0945 1.0968 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 7 5 5 10 4 4 24 9 9 10 3 3 8 7 7 12 2 2 6 4 4 4 6 6 16 6 6 12 1 1 8 8 8 14 13 13 15 3 3 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 15 10 20 20 24 25 25 10 11 11 8 9 9 12 13 13 6 7 7 6 16 17 16 17 17 12 18 18 8 11 11 14 19 19 15 21 21 14 22 22 109.4886 118.2825 112.1691 111.1318 112.3088 113.6462 109.3448 110.2738 119.934 119.8113 120.0386 122.0178 118.5045 119.477 118.152 117.4979 124.3501 121.584 118.5366 119.8719 118.2276 105.47 106.4494 109.7533 109.2642 107.1054 120.738 119.4742 119.7768 119.7325 118.3506 121.9125 119.597 119.0206 121.3822 118.898 121.2317 119.8703 123.7054 116.0267 120.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 23 23 15 15 7 7 10 10 20 20 5 5 5 20 20 20 10 10 11 11 9 9 9 11 11 11 9 9 10 10 3 3 9 9 3 3 8 8 7 7 13 13 7 7 12 12 6 6 18 18 8 8 19 19 13 13 21 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 9 9 7 7 15 15 5 5 5 5 10 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 6 7 8 9 14 22 24 25 24 25 6 16 17 6 16 17 2 7 2 7 4 16 17 4 16 17 12 18 12 18 12 13 12 13 2 6 2 6 1 11 1 11 14 19 14 19 1 8 1 8 15 21 15 21 3 22 3 -25.478 155.5133 -0.4387 179.8642 0.2745 -179.8506 108.4767 -127.839 -18.1743 105.51 -59.8917 176.9758 63.4023 66.1218 -57.0107 -170.5843 -6.4127 172.5829 178.9244 -2.08 73.8239 -165.2165 -48.051 -111.5255 9.4342 126.5996 0.7867 179.5759 -173.8706 4.9186 -179.7909 0.2941 -0.0967 179.9884 0.4596 -178.5665 -179.2454 1.7285 179.5436 -1.223 -0.5478 178.6856 0.0241 179.8619 -179.885 -0.0473 -179.854 0.9024 1.3604 -177.8831 -0.1817 179.896 179.9845 0.0623 0.0355 -179.8344 179.9588 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873079 0.000000 5.175300 2.682915 0.000000 6.074299 3.384851 5.598345 0.000000 7.070812 2.923459 5.437865 1.449775 0.000000 4.010249 2.429667 3.722340 2.534089 3.226075 0.000000 4.029695 2.358460 1.385365 4.623751 4.776470 2.476299 0.000000 2.717796 3.664090 2.457602 5.217634 5.701889 2.859023 1.423309 0.000000 4.526575 1.349911 2.447097 3.276748 3.403204 1.391859 1.455396 2.480199 0.000000 5.178058 2.979631 4.988874 1.501272 2.403190 1.505510 3.877484 4.362365 2.542915 0.000000 2.674391 3.698683 4.215439 3.508195 4.485155 1.423377 2.830668 2.450248 2.427136 2.513439 0.000000 1.724525 4.148778 3.734164 4.715232 5.536026 2.429739 2.445972 1.427977 2.802263 3.783758 1.371506 0.000000 3.076836 4.800949 2.827487 6.614787 7.038415 4.287973 2.442967 1.429700 3.775491 5.791457 3.775310 2.523721 0.000000 4.448867 4.941856 2.430335 7.304394 7.479251 5.081048 2.771717 2.421684 4.227108 6.561097 4.871262 3.754646 1.372438 0.000000 5.314464 4.012707 1.329807 6.818904 6.730957 4.807113 2.331688 2.772920 3.657376 6.175420 5.009450 4.197769 2.417298 1.432677 0.000000 5.057070 4.055513 5.854919 2.089269 3.276176 2.167877 4.632092 4.833250 3.446164 1.117728 2.590102 3.953887 6.238954 7.167819 6.958600 0.000000 5.910473 2.891210 5.128221 2.162315 2.510043 2.160227 4.184841 4.857954 2.809936 1.114868 3.291419 4.457477 6.252956 6.894131 6.365379 1.773129 0.000000 2.820808 4.591343 5.308196 3.614025 4.829344 2.171893 3.923528 3.440751 3.409385 2.686355 1.092867 2.143888 4.664981 5.851017 6.081288 2.298276 3.537569 0.000000 2.654570 5.782567 3.919317 7.266667 7.842736 4.939398 3.435834 2.185013 4.659785 6.413793 4.142002 2.776897 1.091832 2.148275 3.420760 6.705834 6.949497 4.851962 0.000000 5.648601 3.559254 5.414854 1.037533 2.033123 2.559857 4.416073 4.881014 3.259027 2.075130 3.297420 4.370929 6.216531 6.937000 6.546960 2.582055 2.975375 3.435549 6.819452 0.000000 5.088994 5.987165 3.391780 8.378528 8.546785 6.154839 3.858367 3.424288 5.313659 7.640876 5.865173 4.668126 2.153056 1.088066 2.182421 8.221619 7.972642 6.800891 2.504599 7.980661 0.000000 6.386554 4.615368 2.071302 7.631105 7.379109 5.761153 3.316479 3.870548 4.517670 7.059028 6.071180 5.294722 3.410807 2.197777 1.097704 7.904390 7.164330 7.151271 4.331105 7.384165 2.514297 0.000000 6.388648 1.020969 3.693949 2.689963 1.991653 2.555746 3.256327 4.449323 1.983420 2.550954 3.959726 4.686775 5.683254 5.919726 5.022524 3.662388 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5.884873 6.107697 2.378191 3.594320 0.000000 2.716899 5.878979 3.948215 7.416515 7.579622 4.957670 3.465873 2.184861 4.688789 6.460264 4.161694 2.778330 1.094322 2.175449 3.440763 6.751761 6.931399 4.865652 0.000000 6.125549 3.966985 6.036868 1.031142 2.072121 2.913420 5.005588 5.457711 3.774664 2.112191 3.628387 4.837676 6.831377 7.603600 7.211071 2.384590 2.976896 3.607780 7.403298 0.000000 5.193320 6.099890 3.419993 8.510852 8.250575 6.187149 3.889170 3.448376 5.339198 7.682443 5.904165 4.694715 2.173997 1.094468 2.192244 8.260118 7.935156 6.837675 2.532116 8.663574 0.000000 6.513210 4.703440 2.076278 7.691775 7.059716 5.774007 3.319982 3.890857 4.511356 7.059928 6.093078 5.313768 3.430226 2.198459 1.096802 7.897630 7.085898 7.174365 4.356774 8.047820 2.528991 0.000000 6.485736 1.052948 3.755091 2.451191 1.604294 2.526443 3.281148 4.475367 1.991913 2.473724 3.926984 4.684429 5.718065 5.975581 5.094504 3.576648 2.374018 4.643402 6.640092 3.199020 7.040754 5.686406 0.000000 6.918479 2.865518 4.990589 2.103653 1.033983 3.352050 4.419754 5.339134 3.289137 3.098588 4.471390 5.314273 6.566205 6.941853 6.208438 3.980197 3.540841 4.961317 7.372060 2.270254 7.973158 6.820438 2.042849 0.000000 7.994267 3.325146 5.946204 2.048870 1.028669 4.027786 5.416267 6.443332 4.077039 3.179125 5.308027 6.349222 7.747660 8.104434 7.259970 3.990321 3.195219 5.668831 8.586003 2.664942 9.165436 7.814526 2.278740 1.692450 0.000000 0.7346052 0.4101459 0.2721129 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= 171 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5956 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.66D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.45555193570 -1085.49528243863 -0.039730502939 -1085.60837836269 -0.113095924059 -1085.59753332644 0.010845036249 -1085.65027587033 -0.052742543887 -1085.65549748079 -0.005221610462 -1085.65579065987 -0.000293179081 -1085.65584435326 -0.000053693384 -1085.65584853240 -0.000004179147 -1085.65574068034 0.000107852065 -1085.65574077076 -0.000000090422 -1085.65574084906 -0.000000078300 -1085.65574111833 -0.000000269266 -1085.65574115398 -0.000000035656 -1085.65574115534 -0.000000001353 -1085.65574115547 -0.000000000131 -1085.65574115546 0.000000000008 -1085.65574115546 0.000000000003 -1085.65574116 18 1.082016475940e+03 -4.666265265035e+03 1.441673078291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11898238e+00 -1.37996039e-01 -4.20629081e-01 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020734809 -0.046676517 -0.003941907 -0.022692386 0.022643361 0.004361205 -0.014599003 0.003528127 0.001980203 0.001002186 -0.020960750 0.003531318 0.001106024 0.027194476 0.005779610 -0.002433044 -0.013212569 0.002399385 -0.007120910 0.008624370 0.000935169 0.001888626 -0.009513937 -0.000180843 0.022777814 0.003593663 -0.003076115 -0.009784819 -0.012656934 0.005884720 -0.010597004 0.002828309 0.001683790 -0.000968935 0.028176184 0.000090591 -0.004728095 -0.015012748 0.000438011 0.008283207 0.016267856 -0.000956763 0.011297522 -0.000718385 -0.001391730 0.006241867 0.005930657 -0.001110208 -0.004233304 0.000726235 -0.007867893 0.000051256 -0.001784177 0.000633093 0.000059869 -0.001735201 -0.000069735 -0.002159859 0.001187922 0.002788800 0.004440733 -0.000336591 -0.000646658 -0.000543082 -0.000030595 0.000065336 0.000228263 -0.002264724 -0.007997985 0.003763919 0.003017757 -0.006346267 -0.002015655 0.001184212 0.003014873 0.046676517 0.010544884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.67606592073 -1085.67610716609 -0.000041245363 -1085.67610496343 0.000002202659 -1085.67610788154 -0.000002918108 -1085.67606211647 0.000045765064 -1085.67606228567 -0.000000169195 -1085.67606214582 0.000000139852 -1085.67606261741 -0.000000471593 -1085.67606263527 -0.000000017857 -1085.67606263539 -0.000000000119 -1085.67606263553 -0.000000000146 -1085.67606263553 0.000000000003 -1085.67606263552 0.000000000006 -1085.67606264 13 1.081424832996e+03 -4.647234637890e+03 1.432564331395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.700184 -18.756751 -14.057532 -14.040206 -13.996233 -9.967179 -9.960481 -9.945984 -9.944027 -9.935579 -9.933861 -9.922961 -9.922360 -9.919671 -9.917051 -9.179122 -7.004701 -6.991126 -6.991092 -0.948791 -0.910552 -0.864234 -0.803304 -0.766983 -0.741037 -0.730375 -0.694719 -0.656354 -0.624860 -0.586122 -0.564177 -0.532733 -0.511054 -0.499082 -0.474193 -0.470037 -0.464743 -0.434481 -0.419495 -0.408071 -0.399510 -0.380352 -0.375861 -0.362987 -0.355431 -0.348567 -0.330693 -0.323028 -0.322088 -0.302483 -0.268481 -0.262785 -0.253817 -0.245290 -0.235765 -0.208792 -0.196912 -0.179639 -0.083411 -0.055728 -0.016393 -0.012434 0.022913 0.029577 0.044640 0.089087 0.102577 0.110704 0.110928 0.119714 0.127065 0.135205 0.138204 0.146981 0.161431 0.167649 0.184783 0.194005 0.201652 0.213931 0.230952 0.246462 0.252779 0.259143 0.261695 0.272469 0.279519 0.304072 0.309802 0.320453 0.325676 0.336600 0.343655 0.345298 0.358355 0.363217 0.365648 0.375213 0.382437 0.389280 0.402093 0.403852 0.414143 0.429815 0.438812 0.443878 0.450575 0.456696 0.473179 0.488805 0.506280 0.520901 0.528358 0.542569 0.567580 0.569236 0.594254 0.606334 0.617065 0.623878 0.645588 0.664834 0.669264 0.677417 0.680292 0.700108 0.712991 0.733615 0.756761 0.770548 0.815416 0.831785 0.835023 0.851562 0.875576 0.892136 0.917873 0.934614 0.940746 0.948114 0.987654 1.005012 1.017235 1.078252 1.092759 1.103452 1.124675 1.151506 1.159666 1.181563 1.203235 1.239695 1.273178 1.338649 1.355003 1.412178 1.476031 1.522480 1.785796 5.883134 5.919571 5.934504 8.842294 22.263616 22.461209 22.543517 22.573191 22.599770 22.626401 22.666832 22.721310 22.723814 22.787266 31.392128 31.446903 31.547790 41.578058 217.747470 137.016900 29.115622 22.049499 22.050691 22.045713 15.955208 15.954987 15.953323 15.957526 15.955397 15.953281 15.954360 15.953818 15.954392 15.955004 21.398255 20.479544 20.497657 20.497200 2.434027 1.976912 1.844200 1.981667 1.937269 2.227331 1.747272 1.708092 2.082061 1.611230 1.582987 1.606569 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2.916360 2.975186 2.998670 2.801401 3.025110 2.998421 2.745588 3.084100 3.305186 2.882707 3.120310 3.052234 3.138002 3.036626 3.829915 3.718053 5.173773 16.518922 16.577732 16.513553 34.874948 57.412106 57.407353 57.406851 57.404165 57.409349 57.402371 57.393511 57.399169 57.389770 57.382570 80.090067 80.054341 80.068526 105.844090 561.958872 1.081424832996D+03 PT3067.400S Sun Jan 7 17:34:33 2018 Mulliken charges: 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 Cl O N N N C C C C C C C C C C H H H H H H H H H H -0.014566 -0.365078 0.045500 -0.267557 -0.601962 0.383570 -0.187038 0.614619 -0.021021 -0.607333 -0.441652 -0.447160 -0.297248 -0.182915 -0.387342 0.245610 0.238797 0.255625 0.263965 0.280826 0.232729 0.242356 0.407643 0.297512 0.312119 0.00000 -9.96718 -9.96048 -9.94598 -9.94403 -9.93558 -9.93386 -9.92296 -9.92236 -9.91967 -9.91705 -9.17912 -7.00470 -6.99113 -6.99109 -0.94879 -0.91055 -0.86423 -0.80330 -0.76698 -0.74104 -0.73038 -0.69472 -0.65635 -0.62486 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-0.17795 -0.06381 -0.06779 -0.10258 0.03087 -0.04770 0.00390 -0.10585 0.12157 -0.18942 -0.02666 -0.05303 0.12710 0.09314 0.08293 0.10567 -0.14241 0.28221 0.00558 0.18634 -0.06459 -0.01941 0.00054 0.35261 -0.15813 -0.25046 -0.03339 0.13053 -0.13161 0.05303 -0.13033 0.32072 -0.33706 0.25356 0.07454 -0.76973 -0.42784 -0.02758 -0.05475 0.40180 -0.23473 0.06009 -0.14262 0.52627 -0.11363 -0.02362 -0.89963 0.79845 -0.06956 -0.65460 -1.36874 0.77589 0.15766 -0.74379 -0.39005 -0.04085 -0.17381 0.04682 0.22144 -0.09900 -0.15204 0.06825 -0.03107 -0.00059 -0.28198 -0.01217 -0.02282 0.10440 0.11834 -0.02703 0.07550 -0.10194 -0.27667 0.09370 0.00086 -0.00046 0.00854 -0.01489 -0.03521 -0.00074 -0.01173 -0.01077 -0.00204 -0.00476 0.00844 -0.02812 -0.00216 0.00004 -0.08667 0.01605 -0.00119 0.00393 -0.00309 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97464 1.01016 1.08618 0.92874 1.79945 1.78584 1.80226 0.22761 0.22879 0.22794 0.88038 0.70625 0.91078 0.90383 0.65454 0.97876 1.13229 0.85943 0.94567 0.89910 1.11880 1.09937 1.23919 0.25381 0.33558 0.49572 1.15979 0.83024 0.89350 0.75004 0.99025 1.10014 0.82177 -0.03713 0.18913 0.26780 1.15952 0.83087 0.85216 0.74399 1.17618 0.80292 0.99952 0.43554 0.05451 0.19039 1.15939 0.83107 0.83254 0.83446 1.09156 0.88940 1.05986 0.41435 0.19613 0.35639 1.17432 0.81399 0.74471 0.40355 0.88852 0.89837 0.82037 -0.07756 -0.24968 0.24252 1.17434 0.81379 0.75711 0.44308 0.90857 0.87012 0.80894 0.02908 0.15881 0.23284 1.17433 0.81384 0.75494 0.41155 0.92388 0.89931 0.79325 -0.12835 -0.45832 0.19697 1.17443 0.81381 0.76878 0.36394 0.91530 0.82907 0.78581 0.07344 0.07004 0.18395 1.17432 0.81414 0.72825 0.70117 0.83405 0.94680 0.85931 0.09106 0.30640 0.14692 1.17437 0.81397 0.74978 0.54789 0.91065 0.93366 0.77653 0.13015 0.17530 0.23832 1.17443 0.81383 0.73272 0.75954 0.91316 0.76885 0.86513 0.18389 -0.08408 0.25826 1.17440 0.81402 0.75746 0.52824 0.91096 0.95624 0.73988 0.04663 0.15423 0.22873 1.17440 0.81413 0.75653 0.51436 0.94018 0.91406 0.75833 0.14852 -0.08599 0.24324 1.17443 0.81416 0.77002 0.50114 0.87493 0.95487 0.75133 0.13736 0.17512 0.22246 0.51383 0.24624 0.51118 0.22625 0.51243 0.23537 0.51143 0.22252 0.50383 0.22408 0.51349 0.25667 0.51628 0.24073 0.43535 0.13967 0.49459 0.18674 0.49462 0.16653 Mulliken charges: 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 Cl O N N N C C C C C C C C C C H H H H H H H H H H -0.073999 -0.378950 0.034473 -0.245619 -0.665147 0.340876 -0.196670 0.618588 0.021434 -0.602417 -0.450631 -0.385730 -0.310800 -0.177756 -0.375815 0.239930 0.262561 0.252194 0.266045 0.272091 0.229840 0.242996 0.424986 0.318668 0.338852 0.00000 -1.25550054e+00 -2.00070225e-01 -9.60264263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1912 -0.5085 -2.4407 4.0496 -69.3381 -102.0223 -93.1524 -0.7887 6.1699 -4.7922 18.8328 -13.8513 -4.9815 -0.7887 6.1699 -4.7922 10.1630 63.0420 0.8371 -21.9880 60.1774 -35.1979 -18.7799 24.6606 -6.1318 9.5082 -2761.6239 -1856.7059 -185.3292 39.3203 164.4687 166.3744 -44.0397 91.5791 -24.0115 -654.8597 -503.1799 -336.2070 -37.6147 36.9061 37.2350 0 -1085.6760626 3.597E-9 6.65E-5 14.0017217,-10.2981295,-3.7035922,-0.5863439,4.5871741,-3.5628916 C01 [X(C10H10Cl1N3O1)] -1.2555005 -0.2000702 -0.9602643 @ -0.000041010 0.000105254 0.000019717 -0.000007224 -0.000027428 0.000015307 0.000051649 -0.000011568 -0.000011226 -0.000182127 -0.000009545 0.000147630 0.000266643 0.000008423 0.000052981 -0.000040793 0.000147743 -0.000011315 0.000104085 -0.000053166 -0.000029153 -0.000000776 0.000057689 0.000005913 -0.000196802 -0.000015850 0.000029836 0.000157839 0.000032855 -0.000048758 0.000053556 -0.000069164 -0.000031028 -0.000015969 -0.000143557 -0.000001357 0.000035176 0.000028069 -0.000002404 0.000000170 -0.000073704 -0.000004827 -0.000083182 0.000052908 0.000007466 -0.000017808 -0.000019304 0.000018144 -0.000058730 -0.000004753 -0.000017968 0.000011554 0.000014301 0.000001186 0.000002932 0.000004611 0.000001865 0.000060243 -0.000016021 -0.000025922 -0.000000701 0.000007149 -0.000000707 0.000008158 -0.000002662 -0.000004850 -0.000089686 -0.000023335 -0.000068655 0.000014295 0.000007405 -0.000063718 -0.000031494 0.000003650 0.000021842 213.57949999999988 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227583 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57949999999988 0 1 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18519.inp" -scrdir="/scratch/" chk=000227583-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 000227583 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000068 0.037450 0.009492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.5694191202 178 412 178 58 58 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 25 25 25 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 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057915 0.000000 5.316930 2.767740 0.000000 6.329191 3.290725 5.647102 0.000000 6.992745 2.616692 5.128120 1.463639 0.000000 4.129717 2.439745 3.731304 2.594322 3.080295 0.000000 4.178848 2.429418 1.383478 4.692256 4.487137 2.483616 0.000000 2.832270 3.756608 2.484767 5.341503 5.449841 2.874631 1.456954 0.000000 4.682354 1.375684 2.435651 3.318264 3.156866 1.419345 1.450286 2.511085 0.000000 5.332062 2.910682 4.985407 1.493072 2.453717 1.529869 3.884008 4.399474 2.553844 0.000000 2.782637 3.732199 4.234760 3.627184 4.342808 1.427424 2.851739 2.463465 2.463030 2.562100 0.000000 1.838849 4.219491 3.756807 4.862317 5.343109 2.449451 2.474278 1.427272 2.844009 3.842221 1.390461 0.000000 3.175036 4.900272 2.853918 6.748593 6.763849 4.306736 2.470894 1.433276 3.800394 5.830558 3.796441 2.529806 0.000000 4.568704 5.046112 2.449137 7.425383 7.182749 5.107882 2.795980 2.444249 4.246249 6.596113 4.906245 3.779911 1.394771 0.000000 5.441989 4.113904 1.346184 6.901616 6.424889 4.826455 2.343314 2.794238 3.662536 6.190183 5.035319 4.218071 2.433618 1.431069 0.000000 5.200252 3.980551 5.842946 2.080754 3.365810 2.168697 4.631148 4.861837 3.447714 1.104704 2.631711 4.009073 6.274006 7.199167 6.965472 0.000000 6.026962 2.767345 5.052799 2.094745 2.690326 2.163441 4.125522 4.835617 2.768028 1.106079 3.311254 4.470412 6.224311 6.852159 6.303538 1.778362 0.000000 2.886128 4.619771 5.330037 3.759396 4.772019 2.185573 3.947109 3.450449 3.451894 2.759012 1.095570 2.155623 4.682105 5.884874 6.107697 2.378190 3.594319 0.000000 2.716899 5.878979 3.948215 7.416515 7.579622 4.957671 3.465873 2.184861 4.688790 6.460264 4.161694 2.778331 1.094322 2.175449 3.440763 6.751761 6.931399 4.865652 0.000000 6.125549 3.966985 6.036869 1.031142 2.072121 2.913420 5.005588 5.457712 3.774665 2.112191 3.628387 4.837676 6.831378 7.603600 7.211071 2.384591 2.976895 3.607780 7.403298 0.000000 5.193319 6.099890 3.419993 8.510852 8.250575 6.187149 3.889170 3.448376 5.339198 7.682443 5.904165 4.694715 2.173996 1.094468 2.192244 8.260118 7.935156 6.837675 2.532116 8.663574 0.000000 6.513210 4.703440 2.076278 7.691776 7.059716 5.774008 3.319982 3.890857 4.511355 7.059929 6.093078 5.313768 3.430226 2.198459 1.096802 7.897630 7.085898 7.174365 4.356774 8.047820 2.528991 0.000000 6.485736 1.052948 3.755091 2.451191 1.604294 2.526443 3.281148 4.475368 1.991913 2.473724 3.926983 4.684429 5.718065 5.975581 5.094504 3.576648 2.374018 4.643402 6.640092 3.199020 7.040753 5.686406 0.000000 6.918479 2.865518 4.990589 2.103652 1.033983 3.352050 4.419754 5.339134 3.289136 3.098587 4.471390 5.314273 6.566205 6.941854 6.208438 3.980197 3.540840 4.961317 7.372061 2.270254 7.973158 6.820438 2.042849 0.000000 7.994267 3.325146 5.946205 2.048870 1.028669 4.027786 5.416267 6.443333 4.077039 3.179125 5.308027 6.349222 7.747660 8.104434 7.259971 3.990321 3.195219 5.668831 8.586003 2.664942 9.165436 7.814526 2.278740 1.692450 0.000000 C10H10ClN3O 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 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:14,13,15,11,10,6,8,12,7,9,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:25ClON2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3;s7;s2s6s7;s4s6;s6;s1s8s11;s8;s13;s3s14;s10;s10;s11;s13;s4;s14;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7346052 0.4101458 0.2721129 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= 6555 NPrTT= 33240 LenC2= 5956 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.66D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.48573181095 -1085.48439180968 0.001340001269 -1085.59038239359 -0.105990583909 -1085.22758583668 0.362796556910 -1085.64679082863 -0.419204991951 -1085.67498032059 -0.028189491954 -1085.67603869435 -0.001058373761 -1085.67608349696 -0.000044802608 -1085.67610519221 -0.000021695258 -1085.67610578402 -0.000000591803 -1085.67608672228 0.000019061737 -1085.67608695295 -0.000000230672 -1085.67608680448 0.000000148474 -1085.67608703245 -0.000000227969 -1085.67608704381 -0.000000011360 -1085.67608704441 -0.000000000600 -1085.67608704443 -0.000000000025 -1085.67608704444 -0.000000000010 -1085.67608704 18 1.081424866058e+03 -4.647235024261e+03 1.432564652039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 5.26D+02 1.14D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.45D+02 1.67D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 8.56D-01 1.32D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 5.56D-04 3.47D-03. 63 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 9.83D-08 2.44D-05. 9 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.21D-11 3.63D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.43D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.071 -11.137 175.231 7.337 -1.494 69.690 398.213 -6.486 395.740 28.529 2.720 109.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.100S Sun Jan 7 17:39:35 2018 -100.70017 -18.75676 -14.05753 -14.04020 -13.99623 -9.96718 -9.96048 -9.94598 -9.94402 -9.93558 -9.93386 -9.92296 -9.92235 -9.91967 -9.91706 -9.17911 -7.00468 -6.99111 -6.99108 -0.94879 -0.91055 -0.86424 -0.80330 -0.76698 -0.74103 -0.73037 -0.69472 -0.65635 -0.62486 -0.58612 -0.56417 -0.53273 -0.51105 -0.49908 -0.47419 -0.47004 -0.46474 -0.43448 -0.41949 -0.40807 -0.39951 -0.38035 -0.37586 -0.36298 -0.35543 -0.34857 -0.33069 -0.32302 -0.32209 -0.30248 -0.26848 -0.26278 -0.25382 -0.24529 -0.23576 -0.20879 -0.19691 -0.17964 -0.08341 -0.05573 -0.01639 -0.01243 0.02291 0.02958 0.04464 0.08908 0.10258 0.11070 0.11092 0.11972 0.12706 0.13520 0.13820 0.14698 0.16144 0.16765 0.18478 0.19400 0.20166 0.21393 0.23095 0.24647 0.25279 0.25919 0.26173 0.27249 0.27952 0.30411 0.30981 0.32043 0.32570 0.33661 0.34365 0.34533 0.35832 0.36323 0.36565 0.37520 0.38244 0.38927 0.40212 0.40384 0.41413 0.42980 0.43881 0.44392 0.45056 0.45667 0.47320 0.48881 0.50628 0.52090 0.52839 0.54256 0.56761 0.56924 0.59427 0.60633 0.61708 0.62388 0.64562 0.66486 0.66930 0.67739 0.68030 0.70011 0.71301 0.73363 0.75672 0.77060 0.81543 0.83180 0.83503 0.85156 0.87559 0.89214 0.91788 0.93463 0.94077 0.94812 0.98769 1.00500 1.01728 1.07825 1.09278 1.10349 1.12468 1.15154 1.15967 1.18160 1.20325 1.23969 1.27317 1.33867 1.35501 1.41221 1.47606 1.52248 1.78574 5.88317 5.91961 5.93454 8.84233 22.26362 22.46121 22.54352 22.57319 22.59977 22.62640 22.66683 22.72131 22.72381 22.78727 31.39213 31.44691 31.54779 41.57805 217.74749 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 22 23 24 25 Cl O N N N C C C C C C C C C C H H H H H H H H H H -0.074051 -0.378943 0.034442 -0.245599 -0.665155 0.340814 -0.196708 0.618638 0.021484 -0.602234 -0.450754 -0.385594 -0.310906 -0.177759 -0.375790 0.239897 0.262500 0.252203 0.266069 0.272081 0.229833 0.243014 0.424994 0.318671 0.338852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N C C C C C C C C C C -0.074051 0.046051 0.034442 0.026481 -0.007631 0.340814 -0.196708 0.618638 0.021484 -0.099837 -0.198551 -0.385594 -0.044837 0.052074 -0.132775 0.00000 -1.11374374e+00 5.32330316e-01 1.00728758e+00 2.04070646e+02 -1.11365053e+01 1.75230969e+02 7.33681324e+00 -1.49423694e+00 6.96903450e+01 -4.4813 -0.0018 -0.0017 -0.0016 4.8992 8.2655 61.3885 71.4754 116.9570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.3792 71.4689 116.9550 127.3592 174.4176 202.2653 207.3079 271.7564 291.2276 336.1394 350.3744 358.8468 413.8885 422.9366 431.1841 472.3395 492.8574 558.5281 584.6157 601.8610 605.1760 625.2040 695.7894 698.6608 765.7226 808.1759 835.7155 875.9621 887.1128 899.0543 932.3222 939.2202 962.4976 990.3557 1031.9539 1039.7497 1077.9847 1118.5034 1158.7900 1172.2686 1205.9009 1216.3057 1238.8036 1251.0029 1294.6235 1306.7428 1328.2995 1367.0227 1375.4992 1395.1610 1427.0578 1445.3328 1465.6225 1488.5826 1523.4209 1548.6411 1590.5843 1615.8197 1654.3331 2500.6505 3000.4434 3067.3644 3122.0939 3141.4139 3148.8539 3170.9706 3364.6833 3416.2589 3491.6638 3.6685 5.3472 4.9790 4.3330 6.9892 7.3274 4.4980 2.9380 4.8307 5.3850 8.7619 4.8128 1.5975 3.9097 2.6248 4.6189 4.4224 5.6388 3.3947 4.5616 1.9273 5.0847 6.5906 4.8407 5.7899 1.6444 4.0312 1.9306 2.0678 3.3967 2.0438 1.4307 3.4973 1.3596 2.0927 2.3316 3.2785 1.7608 1.3368 1.4946 1.4899 1.3948 2.4507 1.9321 1.9153 3.6675 1.2776 2.6281 2.3146 3.5598 2.5820 1.1117 1.1380 3.3109 5.4086 2.0461 5.7799 3.0416 1.0978 1.0772 1.0614 1.1020 1.0894 1.0919 1.0894 1.0997 1.0471 1.0758 1.0954 0.0081 0.0161 0.0401 0.0414 0.1253 0.1766 0.1139 0.1278 0.2414 0.3585 0.6337 0.3651 0.1612 0.4120 0.2875 0.6072 0.6329 1.0364 0.6836 0.9735 0.4159 1.1710 1.8799 1.3922 2.0002 0.6328 1.6588 0.8728 0.9588 1.6176 1.0467 0.7436 1.9089 0.7856 1.3130 1.4851 2.2447 1.2979 1.0576 1.2101 1.2765 1.2158 2.2158 1.7815 1.8913 3.6898 1.3281 2.8936 2.5801 4.0825 3.0981 1.3682 1.4402 4.3226 7.3956 2.8913 8.6155 4.6789 1.7701 3.9688 5.6299 6.1090 6.2563 6.3486 6.3641 6.5147 6.9845 7.3978 7.8684 8.7401 6.0237 1.1681 3.5997 7.2360 4.7960 5.0642 1.5494 2.0435 22.1804 3.6265 17.4477 20.8065 15.3331 3.9467 4.2887 1.5857 5.1342 5.8293 3.4359 84.7926 46.4663 22.1627 13.2279 22.2241 34.3640 17.7648 58.3684 26.4250 47.1540 102.0799 0.1035 77.3619 0.6857 17.7647 1.8114 21.8803 54.0561 18.3793 19.3041 23.0693 16.5092 27.7002 7.0136 64.5250 23.2620 3.1117 130.8597 46.2114 6.0189 103.7397 23.4349 2.7375 8.2526 32.5579 9.4816 20.6038 18.0935 24.1742 1662.3914 28.3284 8.9062 21.6441 3.4833 9.8050 21.9472 1.7522 0.1197 6.4205 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.00 0.10 -0.02 -0.03 0.00 0.01 -0.02 -0.06 0.04 0.06 -0.05 0.18 0.14 0.23 -0.01 -0.03 -0.11 0.00 -0.02 -0.05 -0.02 -0.01 -0.01 0.00 -0.03 -0.06 -0.01 -0.07 -0.13 -0.02 -0.02 -0.09 -0.03 -0.01 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.02 0.01 0.00 -0.03 -0.02 -0.10 -0.26 -0.04 -0.18 -0.04 -0.03 -0.03 -0.10 -0.03 0.01 0.06 0.03 0.24 -0.18 -0.01 0.02 0.05 0.02 0.00 -0.04 0.03 -0.01 0.10 0.40 0.32 0.18 0.19 0.08 0.48 -0.02 0.00 0.08 0.00 -0.04 0.29 0.04 -0.01 0.04 -0.08 0.06 -0.21 -0.13 0.11 -0.06 0.01 -0.04 0.05 0.02 -0.02 0.09 0.02 -0.01 0.00 0.01 -0.03 0.16 0.04 -0.05 -0.11 0.00 -0.03 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