Gaussian 09 GINC-KIMIK2068 CBGUSER 000189291 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.53939999999994 0 1 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23127.inp" -scrdir="/scratch/" chk=000189291.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 000189291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 6 6 7 7 7 9 11 11 11 12 9 8 9 13 8 10 8 12 10 12 10 17 18 11 14 15 16 1.7104 1.1989 1.4008 1.4455 1.0315 1.3866 1.3862 1.3819 1.3677 1.3987 1.3605 1.3699 1.0095 1.0079 1.5026 1.0989 1.1045 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 8 10 10 10 17 3 3 4 2 2 3 4 4 6 9 9 9 14 14 15 1 1 5 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 13 13 10 12 12 17 18 18 4 5 5 3 11 11 6 7 7 14 15 16 15 16 16 5 6 6 126.9021 114.4143 118.6836 115.4438 115.2774 114.7563 120.268 120.5391 119.1929 114.5764 121.2442 124.1794 123.247 125.5593 111.1937 124.0674 118.3514 117.5812 112.76 109.6085 112.7687 106.6644 108.0191 106.6654 116.7141 117.0102 126.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 8 8 13 13 10 10 8 8 12 12 8 8 12 12 10 10 17 17 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 9 9 9 9 8 8 10 10 8 8 12 12 10 10 12 12 10 10 10 10 11 11 11 11 11 11 4 5 4 5 2 11 2 11 3 5 6 7 3 4 1 6 4 7 1 5 4 6 4 6 14 15 16 14 15 16 -179.8694 0.1528 0.0894 -179.8884 0.1288 -179.8873 -179.8284 0.1555 -179.9887 -0.0116 0.0018 179.9998 179.9894 0.0139 179.9953 -0.0066 0.0045 -179.9934 179.996 -0.002 179.999 -0.0029 0.0039 -179.998 118.5582 -0.1002 -118.7655 -61.4253 179.9163 61.2511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3549 LenP2D= 12175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00942 0.01090 0.01374 0.01678 0.01815 0.01821 0.01902 0.01951 0.02090 0.02090 0.02109 0.02203 0.07036 0.07486 0.13619 0.15244 0.16000 0.16006 0.16013 0.16163 0.18243 0.21715 0.24946 0.25000 0.25000 0.25000 0.25082 0.25570 0.27534 0.29686 0.32321 0.33158 0.33805 0.33878 0.39582 0.42721 0.43842 0.45483 0.46075 0.46286 0.47180 0.47774 0.49570 0.50742 0.52885 0.55067 0.94185 RFO step: Lambda=-7.31363696D-07. 1 2 3 0.00192163 0.00000560 0.00000000 0.00000386 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.41891 2.36277 2.63451 2.69194 1.93656 2.59265 2.58958 2.58674 2.55411 2.61962 2.54220 2.57785 1.92291 1.92178 2.89177 2.08980 2.07663 2.08979 2.28114 1.95687 2.04518 2.00197 1.97599 1.97830 2.07440 2.08726 2.12153 1.98249 2.10947 2.19123 2.17281 2.15999 1.95039 2.17687 2.06636 2.03995 1.93978 1.89547 1.94003 1.90032 1.88713 1.90042 2.02021 2.02097 2.24201 -3.14012 0.00135 0.00091 -3.14082 -0.00078 -3.14057 3.14141 0.00162 3.14135 -0.00011 0.00011 3.14153 -3.14159 -0.00015 3.14105 0.00047 0.00014 -3.14128 -3.14105 -0.00046 -3.14154 -0.00011 0.00010 3.14153 2.08963 -0.00041 -2.09072 -1.05375 3.13939 1.04908 0.00007 -0.00044 0.00005 0.00009 0.00000 -0.00011 -0.00009 0.00012 0.00004 0.00015 0.00000 -0.00008 0.00001 0.00003 -0.00014 0.00002 0.00007 0.00001 -0.00006 -0.00001 0.00007 0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00009 -0.00009 0.00008 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00009 0.00000 0.00004 -0.00005 -0.00005 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00002 0.00003 0.00003 0.00006 0.00046 0.00008 0.00004 -0.00026 0.00004 -0.00005 0.00001 0.00012 -0.00009 0.00011 -0.00012 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00007 0.00005 -0.00003 -0.00005 -0.00004 0.00001 0.00003 -0.00006 0.00011 -0.00005 0.00006 -0.00022 0.00017 -0.00004 0.00002 0.00001 0.00004 -0.00013 0.00005 0.00001 0.00002 0.00001 -0.00005 -0.00007 0.00012 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00006 -0.00002 0.00003 0.00028 -0.00065 0.00016 0.00022 -0.00005 -0.00005 -0.00011 0.00020 0.00006 0.00040 0.00013 -0.00023 0.00002 0.00003 -0.00055 0.00001 0.00032 -0.00002 -0.00063 -0.00028 0.00091 0.00028 -0.00016 -0.00015 0.00039 0.00040 -0.00079 -0.00003 0.00008 -0.00006 -0.00015 -0.00008 0.00024 -0.00017 0.00014 0.00002 0.00105 -0.00022 0.00073 -0.00070 -0.00025 -0.00067 -0.00012 -0.00012 0.00025 -0.00076 -0.00010 -0.00102 -0.00035 0.00357 -0.00435 0.00384 -0.00408 0.00089 0.00019 -0.00047 0.00010 -0.00007 0.00068 0.00166 -0.00150 -0.00017 -0.00073 -0.00190 0.00126 -0.00027 0.00026 -0.00018 0.00035 -0.00411 -0.00375 -0.00322 0.00374 0.00410 0.00463 0.00073 -0.00056 0.00019 -0.00004 -0.00001 -0.00011 -0.00010 0.00032 -0.00004 0.00050 0.00001 -0.00027 -0.00001 0.00000 -0.00057 -0.00002 0.00030 -0.00004 -0.00067 -0.00031 0.00098 0.00033 -0.00019 -0.00020 0.00035 0.00041 -0.00077 -0.00008 0.00019 -0.00011 -0.00010 -0.00031 0.00040 -0.00020 0.00016 0.00004 0.00110 -0.00036 0.00078 -0.00069 -0.00023 -0.00066 -0.00017 -0.00019 0.00037 -0.00078 -0.00012 -0.00103 -0.00037 0.00354 -0.00434 0.00380 -0.00408 0.00088 0.00019 -0.00046 0.00010 -0.00007 0.00067 0.00165 -0.00149 -0.00017 -0.00073 -0.00188 0.00125 -0.00026 0.00026 -0.00018 0.00034 -0.00413 -0.00373 -0.00315 0.00368 0.00408 0.00466 3.41964 2.36221 2.63470 2.69190 1.93655 2.59254 2.58948 2.58706 2.55407 2.62012 2.54221 2.57758 1.92291 1.92177 2.89120 2.08978 2.07693 2.08974 2.28047 1.95656 2.04616 2.00230 1.97580 1.97810 2.07475 2.08767 2.12076 1.98241 2.10966 2.19112 2.17271 2.15968 1.95078 2.17667 2.06652 2.03999 1.94088 1.89512 1.94080 1.89963 1.88691 1.89975 2.02003 2.02077 2.24238 -3.14089 0.00123 -0.00012 -3.14119 0.00275 3.13827 -3.13798 -0.00247 -3.14096 0.00008 -0.00035 -3.14155 3.14153 0.00053 -3.14049 -0.00102 -0.00003 3.14118 3.14025 0.00079 3.14138 0.00015 -0.00008 -3.14131 2.08550 -0.00414 -2.09388 -1.05007 -3.13971 1.05374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000071 0.008664 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437244e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 6 6 7 7 7 9 11 11 11 12 9 8 9 13 8 10 8 12 10 12 10 17 18 11 14 15 16 1.8092 1.2503 1.3941 1.4245 1.0248 1.372 1.3703 1.3688 1.3516 1.3862 1.3453 1.3641 1.0176 1.017 1.5303 1.1059 1.0989 1.1059 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 8 9 8 8 10 10 10 17 3 3 4 2 2 3 4 4 6 9 9 9 14 14 15 1 1 5 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 13 13 10 12 12 17 18 18 4 5 5 3 11 11 6 7 7 14 15 16 15 16 16 5 6 6 130.6997 112.1203 117.18 114.7044 113.2158 113.3482 118.8542 119.591 121.5547 113.5883 120.8637 125.548 124.4929 123.7581 111.749 124.7257 118.3936 116.8808 111.1415 108.6025 111.1553 108.8804 108.1248 108.8859 115.7493 115.7928 128.4579 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 13 13 8 8 13 13 10 10 8 8 12 12 8 8 12 12 10 10 17 17 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 8 8 8 8 9 9 9 9 8 8 10 10 8 8 12 12 10 10 12 12 10 10 10 10 11 11 11 11 11 4 5 4 5 2 11 2 11 3 5 6 7 3 4 1 6 4 7 1 5 4 6 4 6 14 15 16 14 15 -179.9153 0.0772 0.0519 -179.9556 -0.0449 180.0586 -180.0107 0.0928 -180.0141 -0.0062 0.0063 -180.0036 180.0001 -0.0083 -180.031 0.0267 0.0081 180.0179 180.0311 -0.0266 180.0027 -0.0064 0.0055 -180.0036 119.7273 -0.0235 -119.7896 -60.3754 -180.1261 -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 0 181.53939999999994 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.866231 0.000000 5.051510 2.329573 0.000000 4.456684 4.302220 2.345343 0.000000 2.626642 2.804111 2.424906 2.446450 0.000000 2.624905 5.219652 4.166722 2.459699 2.433865 0.000000 4.992631 6.535814 4.711919 2.366768 4.130397 2.367952 0.000000 3.892125 2.946254 1.400841 1.386576 1.381898 2.766994 3.601345 0.000000 5.432947 1.198863 1.445496 3.733360 2.985673 5.195476 6.082841 2.546277 0.000000 3.901440 5.228650 3.599578 1.386198 2.760587 1.398705 1.369870 2.344286 4.883528 0.000000 6.935103 2.406327 2.432660 4.739347 4.453109 6.539059 7.096288 3.790060 1.502629 6.030342 0.000000 1.710381 4.130619 3.629878 2.746333 1.367710 1.360542 3.574223 2.322577 4.347426 2.324058 5.799633 0.000000 5.915344 3.222958 1.031474 2.425301 3.311968 4.660730 4.688525 2.054451 2.141183 3.805370 2.532869 4.376963 0.000000 7.421561 3.132624 2.746078 4.869802 4.900949 6.822940 7.161945 4.095185 2.177868 6.194279 1.098899 6.198315 2.589290 0.000000 7.400931 2.571301 3.382814 5.725827 5.092192 7.338037 8.092374 4.656072 2.142820 6.963942 1.104478 6.459825 3.617943 1.767356 0.000000 7.417676 3.133721 2.744878 4.868672 4.897799 6.820332 7.160771 4.093226 2.177971 6.192576 1.098895 6.195115 2.588851 1.778268 1.767366 0.000000 5.061155 7.293283 5.614624 3.288142 4.714603 2.552951 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97481 1.00918 1.10228 0.89134 1.80329 1.78389 1.80119 0.22646 0.22797 0.22736 0.93964 0.69251 0.90430 0.90970 0.52773 0.92976 1.13247 0.85918 0.98094 0.82841 1.34100 1.08479 0.97977 0.40380 0.17723 0.33916 1.15921 0.83109 0.82981 0.73573 0.95816 0.99053 1.15645 0.09722 0.16427 0.47890 1.15971 0.83041 0.88008 0.73552 0.90815 1.10348 0.92562 -0.03544 0.31250 0.32907 1.15974 0.83031 0.88871 0.72867 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-516.3050 -417.4437 -212.4972 -0.1490 -0.4846 -33.0939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.045783 0.000000 5.091010 2.368512 0.000000 4.511410 4.369236 2.314446 0.000000 2.687866 2.925980 2.403175 2.437158 0.000000 2.683477 5.330249 4.128042 2.442078 2.428621 0.000000 5.026332 6.601583 4.662981 2.348737 4.107669 2.343617 0.000000 3.937659 3.041793 1.394122 1.371972 1.368844 2.735507 3.564511 0.000000 5.546994 1.250325 1.424515 3.702934 3.026746 5.203811 6.040018 2.561811 0.000000 3.951242 5.305815 3.553328 1.370345 2.743653 1.386241 1.364140 2.309038 4.856361 0.000000 7.074243 2.455894 2.446713 4.695088 4.511576 6.543519 7.025520 3.815167 1.530258 5.987966 0.000000 1.809208 4.247079 3.577095 2.702205 1.351577 1.345276 3.527576 2.271363 4.365633 2.282455 5.826715 0.000000 5.928426 3.245838 1.024783 2.349292 3.267155 4.579308 4.592716 2.017349 2.100733 3.714211 2.511905 4.288002 0.000000 7.517695 3.176897 2.738968 4.779275 4.919559 6.774032 7.034320 4.082051 2.187547 6.099339 1.105875 6.176289 2.549053 0.000000 7.551313 2.575601 3.375347 5.678392 5.149924 7.350448 8.024343 4.672213 2.149921 6.923716 1.098908 6.498141 3.585174 1.793615 0.000000 7.515898 3.177369 2.737154 4.777181 4.917575 6.771899 7.032228 4.079981 2.187716 6.097227 1.105868 6.174156 2.546823 1.790753 1.793671 0.000000 5.057263 7.357723 5.561540 3.268099 4.675616 2.505861 1.017562 4.365426 6.900680 2.058168 7.963166 3.833672 5.568863 7.995815 8.936192 7.993697 0.000000 5.946964 6.907239 4.759361 2.538356 4.702425 3.273101 1.016961 3.894055 6.180353 2.065231 6.972626 4.343549 4.467125 6.889140 8.024273 6.887141 1.775587 0.000000 1.1202157 0.5266109 0.3590374 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3542 LenP2D= 12151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1002.13778671318 -1001.61860148520 0.519185227977 -1002.08411151258 -0.465510027375 -1002.30665338272 -0.222541870141 -1002.40772128936 -0.101067906645 -1002.42636379633 -0.018642506964 -1002.42962982508 -0.003266028748 -1002.43025099121 -0.000621166134 -1002.43030086169 -0.000049870480 -1002.43030548089 -0.000004619202 -1002.43020162194 0.000103858958 -1002.43020149300 0.000000128931 -1002.43020170580 -0.000000212798 -1002.43020186485 -0.000000159046 -1002.43020189407 -0.000000029221 -1002.43020189522 -0.000000001151 -1002.43020189527 -0.000000000051 -1002.43020189529 -0.000000000017 -1002.43020189529 -0.000000000003 -1002.43020190 19 9.989959934291e+02 -3.865678505739e+03 1.111686009354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91479643e-02 -2.62471341e+00 -2.75456883e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.010104612 0.038707465 0.000116665 -0.002605306 0.076383349 -0.000098425 0.004902118 0.003959207 0.000014502 0.002184922 0.004106688 0.000005451 -0.001078654 -0.004554247 -0.000009772 -0.000701524 -0.006542498 -0.000026083 -0.005558365 0.007330436 0.000019121 0.018617155 0.000187867 0.000015931 0.012796077 -0.071462458 0.000072785 -0.013008297 0.010492201 0.000040646 -0.021131910 -0.001825225 0.000038208 -0.015861391 -0.056437762 -0.000171144 0.002473189 0.006561474 0.000016048 0.002719409 -0.003188278 -0.003441511 0.003159130 0.000859003 -0.000013141 0.002735380 -0.003187393 0.003425650 0.005969346 0.005910598 0.000017280 -0.005715892 -0.007300428 -0.000022211 0.076383349 0.018110398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.44069225918 -1002.44070464379 -0.000012384608 -1002.44070198554 0.000002658250 -1002.44070516282 -0.000003177282 -1002.44070525139 -0.000000088567 -1002.44070526218 -0.000000010786 -1002.44070526416 -0.000000001984 -1002.44070526421 -0.000000000047 -1002.44070526423 -0.000000000022 -1002.44070526423 0.000000000001 -1002.44070526 10 9.988708933167e+02 -3.857737083141e+03 1.107693217053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707147 -18.757779 -14.063529 -14.048458 -14.027753 -14.027685 -14.023693 -10.042198 -10.041682 -10.036357 -10.029103 -9.917995 -9.186182 -7.012210 -6.998799 -6.996998 -0.985420 -0.968928 -0.905651 -0.887800 -0.837295 -0.823375 -0.769822 -0.703287 -0.638908 -0.621238 -0.572466 -0.553355 -0.505863 -0.481911 -0.472322 -0.445285 -0.434947 -0.418036 -0.404676 -0.374993 -0.368580 -0.360922 -0.353237 -0.334329 -0.323456 -0.272827 -0.266599 -0.248818 -0.242848 -0.241478 -0.239100 -0.210630 -0.093029 -0.073840 -0.028458 -0.015575 0.043322 0.049530 0.054007 0.086088 0.092427 0.119072 0.131883 0.145842 0.153751 0.165461 0.181260 0.190829 0.215312 0.221202 0.231570 0.239191 0.242494 0.253394 0.267054 0.291242 0.293226 0.298690 0.322176 0.335915 0.336160 0.356181 0.378994 0.382075 0.383337 0.402576 0.439942 0.478420 0.484375 0.500677 0.522974 0.526480 0.532267 0.549720 0.563234 0.582334 0.610329 0.616464 0.645038 0.653514 0.685082 0.695910 0.698941 0.707864 0.732129 0.762788 0.767468 0.769377 0.806867 0.826463 0.847393 0.878068 0.903569 0.947797 0.957948 0.996362 1.037122 1.056369 1.093152 1.097383 1.139247 1.220450 1.274474 1.315418 1.374443 1.427310 1.440141 1.639907 5.873103 5.895352 5.902644 8.824445 22.353339 22.392077 22.416365 22.424178 22.594158 31.420095 31.437556 31.474361 31.498898 31.516460 41.520796 217.729523 137.016770 29.116916 22.044147 22.045625 22.045394 22.045365 22.044683 15.957902 15.957554 15.956938 15.959137 15.954790 21.398033 20.478407 20.496809 20.498839 1.935010 2.390350 2.063580 2.043300 2.152571 2.135073 2.823911 1.578983 1.772430 2.049894 1.682474 1.616355 1.817974 1.726315 1.727419 1.178516 1.590781 1.117805 2.126232 1.359785 1.290759 2.129251 1.474687 2.069837 1.673039 2.352773 2.282211 1.981251 2.026011 1.805550 2.043209 2.400802 2.003862 2.017194 2.200588 3.002419 1.293651 1.410899 2.361006 1.533032 1.261418 1.653364 1.598207 1.539245 1.978136 1.172699 1.735995 2.088020 1.148215 1.952060 1.619873 1.599991 1.199368 2.049663 1.350837 1.227993 1.849670 1.909562 1.804255 1.431637 1.573997 2.515443 3.089169 1.431154 2.459248 1.873650 3.330325 3.356051 2.034595 3.487714 2.119105 3.572209 2.737285 2.069865 2.466101 2.120437 2.113052 2.164938 2.405733 2.537189 2.115427 3.177197 2.652122 2.411112 2.590762 2.846909 2.700074 2.608587 2.812955 2.810050 2.758624 2.685782 3.181498 2.555708 2.823154 2.781246 2.530233 2.630765 3.502977 2.711778 2.742676 2.756546 3.627989 3.783685 3.874199 3.907151 4.147385 5.079543 16.517575 16.514078 16.582763 34.871421 57.398690 57.401392 57.399080 57.399928 57.387098 80.071960 80.074312 80.076036 80.071598 80.070158 105.846910 561.946793 9.988708933167D+02 PT417.900S 2017-10-24T15:16:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H 0.080748 -0.126758 -0.401366 -0.149100 0.033566 -0.024900 -0.574951 0.145654 0.232816 0.073506 -0.817356 -0.257112 0.339492 0.246841 0.267990 0.246833 0.345033 0.339063 0.00000 -14.02769 -14.02369 -10.04220 -10.04168 -10.03636 -10.02910 -9.91800 -9.18618 -7.01221 -6.99880 -6.99700 -0.98542 -0.96893 -0.90565 -0.88780 -0.83729 -0.82337 -0.76982 -0.70329 -0.63891 -0.62124 -0.57247 -0.55336 -0.50586 -0.48191 -0.47232 -0.44529 -0.43495 -0.41804 -0.40468 -0.37499 -0.36858 -0.36092 -0.35324 -0.33433 -0.32346 -0.27283 -0.26660 -0.24882 -0.24285 -0.24148 -0.23910 -0.21063 -0.09303 -0.07384 -0.02846 -0.01557 0.04332 0.04953 0.05401 0.08609 0.09243 0.11907 0.13188 0.14584 0.15375 0.16546 0.18126 0.19083 0.21531 0.22120 0.23157 0.23919 0.24249 0.25339 0.26705 0.29124 0.29323 0.29869 0.32218 0.33592 0.33616 0.35618 0.37899 0.38207 0.38334 0.40258 0.43994 0.47842 0.48437 0.50068 0.52297 0.52648 0.53227 0.54972 0.56323 0.58233 0.61033 0.61646 0.64504 0.65351 0.68508 0.69591 0.69894 0.70786 0.73213 0.76279 0.76747 0.76938 0.80687 0.82646 0.84739 0.87807 0.90357 0.94780 0.95795 0.99636 1.03712 1.05637 1.09315 1.09738 1.13925 1.22045 1.27447 1.31542 1.37444 1.42731 1.44014 1.63991 5.87310 5.89535 5.90264 8.82445 22.35334 22.39208 22.41637 22.42418 22.59416 31.42009 31.43756 31.47436 31.49890 31.51646 41.52080 217.72952 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 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97507 1.00955 1.10025 0.90302 1.80254 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0.25487 0.50459 0.22332 0.50428 0.25489 0.48468 0.16592 0.48650 0.17158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H 0.015764 -0.172076 -0.375893 -0.142692 0.066187 0.000459 -0.577485 0.144027 0.221530 0.075869 -0.793339 -0.250197 0.342746 0.240858 0.272092 0.240826 0.349401 0.341923 0.00000 1.59080320e-01 -2.94296779e+00 -5.18309151e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4043 -7.4803 -0.0132 7.4912 -63.4312 -75.3276 -76.2321 0.1488 -0.0077 0.0026 8.2325 -3.6639 -4.5685 0.1488 -0.0077 0.0026 -29.5889 -87.6735 -0.1950 13.8741 -89.7809 -0.1917 -15.1839 -15.8612 -0.1395 0.0358 -2126.2878 -1111.0594 -80.7331 -213.3758 -0.8351 -186.4098 -1.0177 -0.5631 -1.2334 -539.7860 -422.8784 -217.9272 -0.2260 -0.3577 -38.5795 0 -1002.4407053 4.541E-9 1.279E-4 6.1206271,-2.7240462,-3.3965809,0.1106435,-0.0057155,0.0019576 C01 [X(C5H6Cl1N5O1)] 0.1590803 -2.9429678 -0.0051831 @ 0.000024580 0.000067710 0.000027841 0.000022619 -0.000438036 -0.000090073 -0.000015295 -0.000185463 -0.000051141 -0.000001541 0.000065438 -0.000001911 0.000013600 0.000081595 0.000040711 0.000075044 0.000137511 0.000024700 -0.000152299 0.000160420 -0.000007869 0.000066343 -0.000077984 -0.000033681 -0.000216967 0.000478410 0.000257074 -0.000102384 -0.000179268 0.000044088 0.000326607 0.000056114 -0.000084627 0.000004871 -0.000033910 -0.000108386 0.000041223 -0.000007388 -0.000011600 -0.000065500 -0.000034399 0.000002496 -0.000071941 0.000019855 -0.000003486 -0.000042154 -0.000015132 -0.000001404 0.000030109 -0.000051059 -0.000000291 0.000063086 -0.000044415 -0.000002442 181.53939999999994 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189291 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53939999999994 0 1 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8061.inp" -scrdir="/scratch/" chk=000189291-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000138 0.003801 0.001038 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.266966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.7322862526 140 324 140 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.045783 0.000000 5.091010 2.368513 0.000000 4.511410 4.369236 2.314445 0.000000 2.687866 2.925980 2.403175 2.437157 0.000000 2.683477 5.330249 4.128042 2.442077 2.428620 0.000000 5.026331 6.601584 4.662981 2.348737 4.107668 2.343617 0.000000 3.937659 3.041794 1.394122 1.371971 1.368844 2.735507 3.564511 0.000000 5.546994 1.250325 1.424516 3.702934 3.026747 5.203810 6.040019 2.561811 0.000000 3.951242 5.305814 3.553327 1.370344 2.743653 1.386241 1.364141 2.309037 4.856361 0.000000 7.074244 2.455895 2.446713 4.695088 4.511576 6.543519 7.025521 3.815168 1.530258 5.987966 0.000000 1.809208 4.247079 3.577095 2.702205 1.351576 1.345275 3.527576 2.271363 4.365633 2.282455 5.826715 0.000000 5.928425 3.245838 1.024782 2.349292 3.267154 4.579307 4.592716 2.017348 2.100732 3.714210 2.511906 4.288001 0.000000 7.517695 3.176897 2.738968 4.779275 4.919559 6.774031 7.034320 4.082051 2.187547 6.099339 1.105875 6.176288 2.549052 0.000000 7.551313 2.575601 3.375347 5.678392 5.149924 7.350447 8.024343 4.672213 2.149920 6.923716 1.098907 6.498140 3.585174 1.793615 0.000000 7.515899 3.177370 2.737154 4.777181 4.917575 6.771898 7.032228 4.079981 2.187715 6.097226 1.105868 6.174156 2.546823 1.790753 1.793671 0.000000 5.057263 7.357722 5.561540 3.268099 4.675616 2.505861 1.017561 4.365425 6.900680 2.058168 7.963166 3.833672 5.568862 7.995814 8.936191 7.993696 0.000000 5.946964 6.907240 4.759361 2.538357 4.702425 3.273101 1.016961 3.894055 6.180354 2.065231 6.972626 4.343549 4.467126 6.889140 8.024273 6.887141 1.775587 0.000000 C5H6ClN5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:11,9,12,10,8,1,7,3,6,5,4,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2,11.2,12.1/rA:18ClO1NN2N2N2NC3C3C3CC3HHHHHH/rB:;;;;;;s3s4s5;s2s3;s4s6s7;s9;s1s5s6;s3;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 1.1202158 0.5266109 0.3590374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3542 LenP2D= 12151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1002.14909543711 -1001.54861057342 0.600484863692 -1002.09566849446 -0.547057921040 -1002.36351385195 -0.267845357487 -1002.41661453951 -0.053100687561 -1002.43786078743 -0.021246247920 -1002.44001486495 -0.002154077521 -1002.44053940401 -0.000524539063 -1002.44060577390 -0.000066369885 -1002.44061314082 -0.000007366923 -1002.44061568222 -0.000002541403 -1002.44068224526 -0.000066563036 -1002.44068187431 0.000000370950 -1002.44068239062 -0.000000516313 -1002.44068246504 -0.000000074420 -1002.44068248996 -0.000000024919 -1002.44068249244 -0.000000002476 -1002.44068249248 -0.000000000043 -1002.44068249250 -0.000000000018 -1002.44068249249 0.000000000005 -1002.44068249 20 9.988710404415e+02 -3.857737613651e+03 1.107693604465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.75D+02 8.25D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 1.17D+02 2.49D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 6.07D-01 1.78D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 9.26D-04 3.78D-03. 46 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 2.75D-07 6.64D-05. 12 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 2.74D-11 5.55D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.350 -4.373 130.018 0.005 0.004 46.451 249.605 -15.723 279.857 0.010 0.009 69.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.299S 2017-10-24T15:18:46.000+02:00 -100.70714 -18.75777 -14.06352 -14.04846 -14.02775 -14.02768 -14.02369 -10.04219 -10.04168 -10.03635 -10.02909 -9.91799 -9.18618 -7.01221 -6.99880 -6.99700 -0.98542 -0.96892 -0.90565 -0.88780 -0.83729 -0.82337 -0.76982 -0.70328 -0.63890 -0.62124 -0.57246 -0.55335 -0.50586 -0.48191 -0.47232 -0.44528 -0.43494 -0.41803 -0.40468 -0.37499 -0.36858 -0.36091 -0.35324 -0.33432 -0.32345 -0.27283 -0.26660 -0.24881 -0.24284 -0.24148 -0.23909 -0.21063 -0.09303 -0.07384 -0.02845 -0.01557 0.04333 0.04954 0.05404 0.08609 0.09243 0.11908 0.13191 0.14586 0.15376 0.16547 0.18137 0.19089 0.21556 0.22123 0.23160 0.23918 0.24252 0.25340 0.26705 0.29128 0.29321 0.29871 0.32217 0.33587 0.33618 0.35617 0.37899 0.38207 0.38335 0.40263 0.43995 0.47850 0.48440 0.50071 0.52295 0.52649 0.53229 0.54972 0.56327 0.58233 0.61030 0.61649 0.64506 0.65352 0.68518 0.69591 0.69907 0.70789 0.73215 0.76295 0.76754 0.76937 0.80686 0.82645 0.84739 0.87808 0.90357 0.94781 0.95796 0.99640 1.03712 1.05641 1.09312 1.09737 1.13925 1.22048 1.27452 1.31540 1.37469 1.42731 1.44010 1.64002 5.87313 5.89549 5.90266 8.82451 22.35335 22.39208 22.41637 22.42418 22.59418 31.42010 31.43756 31.47437 31.49890 31.51646 41.52080 217.72953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H 0.015845 -0.172186 -0.375961 -0.142847 0.066138 0.000349 -0.577455 0.144041 0.221767 0.076021 -0.793381 -0.250179 0.342738 0.240855 0.272111 0.240824 0.349402 0.341917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N N N N C C C C C 0.015845 -0.172186 -0.033223 -0.142847 0.066138 0.000349 0.113864 0.144041 0.221767 0.076021 -0.039591 -0.250179 0.00000 4.30723928e-01 2.91548912e+00 8.05391867e-04 1.47350390e+02 -4.37262611e+00 1.30017776e+02 4.97017383e-03 3.79029681e-03 4.64509394e+01 -3.4312 0.0008 0.0024 0.0028 5.1015 6.4916 24.5774 46.5686 77.3716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5458 46.5518 77.3703 104.0751 150.9410 179.7891 223.9934 240.7501 277.7369 322.9417 400.7295 469.8191 529.3210 530.5555 558.1095 570.9459 575.4399 650.8329 687.9927 709.7201 743.5736 803.2587 874.1947 883.8781 902.9680 970.5002 991.3175 1033.6610 1073.8954 1176.8955 1245.2786 1260.5177 1366.8005 1375.8172 1412.8477 1449.7205 1466.7388 1480.5705 1517.9380 1532.9047 1623.5226 1672.3595 2988.3560 3074.2868 3140.4074 3517.9997 3550.7488 3708.6751 1.5132 2.4976 3.7104 7.6153 11.0264 7.3399 6.0717 5.4732 6.0034 4.1902 12.8817 4.3352 1.1919 5.0916 1.1192 2.6461 6.1133 7.1208 2.3795 6.5830 2.0185 9.5694 10.0937 4.9348 6.6045 3.3896 2.0647 1.6941 2.5904 2.9061 7.0415 6.9833 2.7229 1.2335 7.2201 1.1152 1.0468 8.2069 2.2567 2.3271 1.9452 7.0847 1.0383 1.0983 1.0983 1.0761 1.0447 1.1060 0.0005 0.0032 0.0131 0.0486 0.1480 0.1398 0.1795 0.1869 0.2728 0.2575 1.2188 0.5638 0.1968 0.8444 0.2054 0.5082 1.1927 1.7771 0.6636 1.9537 0.6575 3.6379 4.5448 2.2715 3.1728 1.8810 1.1954 1.0665 1.7601 2.3716 6.4335 6.5374 2.9970 1.3757 8.4915 1.3809 1.3268 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