Gaussian 09 GINC-KIMIK2123 CBGUSER 000082604 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.5233 0 1 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-385.inp" -scrdir="/scratch/" chk=000082604.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082604 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 6 7 7 8 9 9 6 8 5 6 9 7 10 11 8 12 13 1.7739 1.2499 1.3519 1.3519 1.3904 1.3856 1.4523 1.3906 1.0866 1.0842 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 7 3 3 4 5 5 8 3 3 7 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 4 11 11 8 12 12 7 13 13 2 4 4 116.3736 117.9068 121.0388 121.0544 119.7354 121.5458 118.7188 124.0384 112.9328 123.0287 117.908 121.0223 121.0697 124.0377 115.18 120.7823 119.5551 121.3501 119.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 5 5 12 12 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 4 11 7 13 7 10 7 10 3 11 3 11 1 2 1 2 8 12 8 12 3 13 3 13 -0.0191 -179.981 -0.0011 -179.9983 -0.0089 179.9969 179.9589 -0.0354 0.0242 179.9823 -179.9436 0.0146 179.9238 0.0121 -0.1094 179.9788 -0.0092 -179.9935 179.9852 0.001 0.0149 -179.9881 179.9991 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2098 LenP2D= 7660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.61D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01396 0.01977 0.02215 0.02228 0.02247 0.02270 0.02293 0.02296 0.02316 0.07330 0.10232 0.15115 0.16004 0.16032 0.16053 0.22112 0.22592 0.23348 0.23742 0.25381 0.26154 0.35222 0.35425 0.35502 0.35665 0.37143 0.43593 0.45304 0.47234 0.49512 0.53500 0.57081 0.86411 RFO step: Lambda=-1.91577933D-06. 1 2 0.00054605 0.00000017 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.60280 2.32558 2.57427 2.58367 2.69138 2.68501 2.80191 2.65779 2.06842 2.06718 2.67552 2.06670 2.07023 2.05104 2.06737 2.04990 2.16592 2.07341 2.08476 2.12502 2.14873 2.03149 2.10297 2.06990 2.11461 2.09868 2.15593 2.01799 2.10927 2.07197 1.99382 2.21739 0.00003 3.14158 0.00002 -3.14158 0.00006 -3.14156 -3.14156 0.00002 -0.00007 3.14157 3.14155 0.00000 3.14131 -0.00017 -0.00031 3.14140 -0.00001 3.14157 -3.14159 0.00000 -0.00003 3.14157 3.14157 -0.00001 0.00015 0.00033 0.00054 0.00022 0.00006 0.00051 -0.00018 0.00037 0.00010 0.00011 0.00048 0.00010 0.00015 -0.00002 0.00000 0.00015 -0.00014 0.00001 0.00010 -0.00011 0.00001 -0.00005 0.00004 0.00011 -0.00015 0.00004 -0.00009 0.00006 0.00004 -0.00020 0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 0.00020 0.00087 0.00036 0.00001 0.00089 -0.00069 0.00060 0.00026 0.00025 0.00085 0.00026 0.00034 -0.00001 0.00000 0.00049 -0.00050 -0.00009 0.00071 -0.00063 0.00006 -0.00032 0.00026 0.00034 -0.00074 0.00039 -0.00030 0.00022 0.00008 -0.00078 0.00033 0.00045 -0.00005 0.00005 0.00000 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 0.00008 -0.00003 0.00008 -0.00003 -0.00008 0.00019 -0.00008 0.00019 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00083 0.00023 0.00087 0.00034 -0.00002 0.00086 -0.00073 0.00060 0.00025 0.00025 0.00084 0.00025 0.00034 -0.00002 0.00000 0.00055 -0.00054 -0.00008 0.00075 -0.00067 0.00007 -0.00036 0.00029 0.00034 -0.00074 0.00040 -0.00030 0.00022 0.00008 -0.00079 0.00038 0.00041 -0.00005 0.00005 0.00000 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 0.00008 -0.00003 0.00008 -0.00003 -0.00012 0.00024 -0.00012 0.00024 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 3.60364 2.32582 2.57514 2.58401 2.69136 2.68587 2.80118 2.65838 2.06867 2.06743 2.67635 2.06695 2.07057 2.05102 2.06736 2.05044 2.16538 2.07333 2.08551 2.12435 2.14879 2.03113 2.10326 2.07024 2.11386 2.09908 2.15563 2.01821 2.10935 2.07118 1.99421 2.21780 -0.00002 -3.14156 0.00002 -3.14156 0.00000 -3.14158 3.14157 -0.00001 0.00001 3.14155 -3.14156 -0.00002 3.14118 0.00007 -0.00043 -3.14155 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14157 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000156 0.001772 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423107e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 6 7 7 8 9 9 6 8 5 6 9 7 10 11 8 12 13 1.9065 1.2306 1.3622 1.3672 1.4242 1.4208 1.4827 1.4064 1.0946 1.0939 1.4158 1.0937 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 5 5 6 4 4 7 3 3 4 5 5 8 3 3 7 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 4 11 11 8 12 12 7 13 13 2 4 4 117.5158 118.4513 117.4505 124.0981 118.7975 119.4478 121.7547 123.113 116.3956 120.4913 118.5965 121.1582 120.2453 123.5258 115.6222 120.8521 118.7153 114.2376 127.0471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 5 5 12 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 4 11 7 13 7 10 7 10 3 11 3 11 1 2 1 2 8 12 8 12 3 13 3 0.0017 -180.001 0.0011 -179.9994 0.0032 -179.9979 180.002 0.0009 -0.0038 179.9989 -180.0025 0.0002 179.9835 -0.0098 -0.0177 -180.011 -0.0007 179.9989 180.0004 0.0001 -0.0015 179.9989 179.9988 -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 0 137.5233 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 2.626084 0.000000 4.447504 4.747109 0.000000 2.817247 2.331706 2.417505 0.000000 4.109143 2.778768 2.795132 1.390361 0.000000 3.107366 3.590886 1.351859 1.385588 2.378291 0.000000 5.219672 4.167750 2.417405 2.405135 1.390564 2.728631 0.000000 5.300968 4.928850 1.351876 2.728701 2.378376 2.297557 1.385467 0.000000 1.773925 1.249880 3.735127 1.452343 2.474825 2.470890 3.743586 4.180646 0.000000 4.493605 2.512913 3.881527 2.166734 1.086634 3.379805 2.136956 3.361588 2.726370 0.000000 2.695024 3.985613 2.035959 2.175516 3.387037 1.084170 3.810118 3.243827 2.746255 4.318089 0.000000 6.206131 4.847652 3.390554 3.395122 2.159251 3.812292 1.083980 2.155145 4.630365 2.471473 4.892943 0.000000 6.331951 6.001416 2.062222 3.812905 3.374308 3.261399 2.152954 1.084952 5.264342 4.273736 4.092886 2.500144 0.000000 3.2007243 0.9347350 0.7234576 -9.96373 -9.96011 -9.95299 -9.94250 -9.21036 -7.03509 -7.02352 -7.02153 -1.00523 -0.90700 -0.81245 -0.77881 -0.74000 -0.63326 -0.60693 -0.54650 -0.49908 -0.48084 -0.45449 -0.42874 -0.42280 -0.40532 -0.38183 -0.38042 -0.35882 -0.30104 -0.30096 -0.28976 -0.27857 -0.25792 -0.22645 -0.13036 -0.08523 -0.03643 -0.01566 0.07644 0.08943 0.11308 0.12643 0.13740 0.16108 0.18134 0.19201 0.21563 0.22711 0.24051 0.24889 0.27199 0.30127 0.30213 0.32052 0.34010 0.35084 0.35841 0.36838 0.37843 0.39192 0.41577 0.41809 0.43154 0.43310 0.45694 0.53748 0.57837 0.59437 0.60103 0.60396 0.63755 0.64095 0.65954 0.66664 0.72705 0.74053 0.75341 0.80478 0.82271 0.89536 0.90638 0.93552 0.94895 1.01129 1.07282 1.11554 1.19320 1.27021 1.32479 1.45360 1.62869 5.85188 5.88050 5.90176 8.79158 22.24294 22.43767 22.51845 22.56744 22.63324 22.71389 31.49094 41.49504 217.69685 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 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 -100.72999 -18.79859 -14.02485 -10.05389 -9.96432 -9.96373 -9.96011 -9.95299 -9.94250 -9.21036 -7.03509 -7.02352 -7.02153 -1.00523 -0.90700 -0.81245 -0.77881 -0.74000 -0.63326 -0.60693 -0.54650 -0.49908 -0.48084 -0.45449 -0.42874 -0.42280 -0.40532 -0.38183 -0.38042 -0.35882 -0.30104 -0.30096 -0.28976 -0.27857 -0.25792 -0.22645 -0.13036 -0.08523 -0.03643 -0.01566 0.07644 0.08943 0.11308 0.12643 0.13740 0.16108 0.18134 0.19201 0.21563 0.22711 0.24051 0.24889 0.27199 0.30127 0.30213 0.32052 0.34010 0.35084 0.35841 0.36838 0.37843 0.39192 0.41577 0.41809 0.43154 0.43310 0.45694 0.53748 0.57837 0.59437 0.60103 0.60396 0.63755 0.64095 0.65954 0.66664 0.72705 0.74053 0.75341 0.80478 0.82271 0.89536 0.90638 0.93552 0.94895 1.01129 1.07282 1.11554 1.19320 1.27021 1.32479 1.45360 1.62869 5.85188 5.88050 5.90176 8.79158 22.24294 22.43767 22.51845 22.56744 22.63324 22.71389 31.49094 41.49504 217.69685 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00137 0.00000 0.00009 0.00426 0.00060 0.02970 -0.01053 0.00870 -0.00757 0.00402 0.00786 -0.00894 0.00474 0.00755 -0.00069 0.00000 -0.00348 0.00115 0.00000 0.00121 -0.00033 0.00001 0.00000 0.00000 0.00160 -0.00070 0.00000 0.00000 -0.00005 -0.01069 0.00000 -0.00263 0.00049 -0.00066 0.00099 -0.00574 0.00317 0.00436 -0.00136 0.00000 -0.00617 -0.00066 0.00000 -0.00008 -0.00449 -0.00188 -0.00344 0.00000 -0.00274 -0.00273 -0.00001 0.00399 -0.00865 -0.00429 -0.00008 0.00235 0.00497 -0.00478 -0.00573 0.00235 -0.00242 0.00000 0.00203 0.00123 0.00001 0.00024 -0.00002 0.00003 0.00240 -0.00234 -0.00744 0.00728 -0.00491 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-0.05713 -0.02904 -0.05077 0.04634 0.00021 -0.03058 -0.04250 -0.00014 0.14471 0.03533 -0.00095 0.00007 -0.00006 0.03153 0.14674 -0.00004 -0.00002 -0.00009 -0.03378 0.00064 -0.44369 0.78846 0.47139 0.28271 0.39147 0.00517 -0.76653 0.65354 0.00006 -0.95504 -0.55155 0.00218 0.03321 1.85160 0.52418 0.68395 0.00012 0.37756 1.55600 0.00059 -0.03351 -0.64147 -0.96610 -0.00321 0.00611 -0.13900 2.72575 -0.96449 1.65538 0.18552 0.01172 1.39774 0.07351 -0.01376 0.98235 0.84412 -0.00212 0.93800 -0.00567 -0.88644 -0.27086 -0.53310 -0.64487 1.07430 0.53920 -0.77249 -2.36489 1.92050 2.69068 -0.43025 -2.12702 -0.05634 -0.00023 -0.04790 0.04663 -0.16847 -0.12824 0.08518 -0.06498 -0.04936 0.04861 0.03036 -0.12361 -0.01009 -0.03362 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22398 0.97498 1.00967 1.09765 0.90194 1.79639 1.79113 1.80021 0.22738 0.22770 0.22764 0.84701 0.77994 0.88906 0.82085 0.68494 0.93601 1.13258 0.85908 0.98266 0.86090 1.28705 1.09001 0.97944 0.37770 0.22698 0.34742 1.15980 0.83027 0.89703 0.73643 0.97696 1.13403 0.81054 -0.05641 0.21385 0.27979 1.17425 0.81397 0.76204 0.33339 0.89515 0.95024 0.81777 -0.22530 -0.20784 0.23087 1.17439 0.81401 0.76388 0.51303 0.94176 0.96292 0.71484 0.03153 0.15247 0.19169 1.17438 0.81398 0.76735 0.52935 0.89496 0.97951 0.72864 0.17595 0.17611 0.19834 1.17435 0.81412 0.75892 0.48863 0.93605 0.94893 0.75827 -0.00834 0.06967 0.23360 1.17442 0.81413 0.77570 0.48157 0.96865 0.89890 0.72671 0.15212 0.13066 0.20532 1.17463 0.81377 0.78808 0.60411 0.91745 0.83393 0.72365 0.11122 0.06182 0.20018 0.51264 0.19664 0.51684 0.20345 0.51590 0.23333 0.52036 0.21955 2.6773 1.2712 -0.0009 2.9638 -61.5854 -59.1076 -58.7861 9.4737 0.0000 -0.0031 -1.7590 0.7188 1.0402 9.4737 0.0000 -0.0031 89.9591 34.9781 0.0226 17.3298 12.0570 -0.0009 12.7778 8.0777 -0.0041 0.0052 -1339.6234 -455.4047 -60.3033 -26.9255 -0.0239 -32.8908 -0.0263 -0.0507 -0.0121 -327.9875 -241.8924 -92.2590 -0.0049 -0.0154 -28.8362 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 2.721004 0.000000 4.462513 4.875254 0.000000 2.855552 2.431368 2.447296 0.000000 4.189458 2.894410 2.845719 1.424219 0.000000 3.113047 3.712805 1.362245 1.420846 2.444450 0.000000 5.286291 4.298262 2.451959 2.436452 1.406439 2.778682 0.000000 5.349649 5.076053 1.367218 2.770180 2.426689 2.333647 1.415822 0.000000 1.906521 1.230646 3.819526 1.482706 2.484699 2.565015 3.775070 4.252577 0.000000 4.556549 2.578410 3.940093 2.181573 1.094560 3.437459 2.190088 3.435394 2.670573 0.000000 2.627319 4.051157 2.092198 2.189229 3.444299 1.093903 3.872241 3.310306 2.821572 4.353708 0.000000 6.293481 4.992972 3.428363 3.440437 2.183078 3.871457 1.093650 2.181859 4.665164 2.548350 4.964575 0.000000 6.386380 6.159351 2.089226 3.865035 3.429140 3.305237 2.189876 1.095520 5.347641 4.360452 4.175023 2.528510 0.000000 2.9786746 0.9126426 0.6985977 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2091 LenP2D= 7594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.76D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -820.327600931592 -819.906346087904 0.421254843688 -820.287382270334 -0.381036182430 -820.505361700575 -0.217979430241 -820.507382028129 -0.002020327554 -820.509002382792 -0.001620354662 -820.509357652451 -0.000355269659 -820.509373294453 -0.000015642002 -820.509379119706 -0.000005825253 -820.509565877279 -0.000186757573 -820.509565459029 0.000000418250 -820.509566013921 -0.000000554892 -820.509566000454 0.000000013466 -820.509566043992 -0.000000043538 -820.509566046178 -0.000000002186 -820.509566046199 -0.000000000021 -820.509566046205 -0.000000000005 -820.509566046210 -0.000000000005 -820.509566046 18 8.181100628493e+02 -2.861739197233e+03 7.591809844269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05333429e+00 5.00142450e-01 -3.64139180e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 7 6 6 6 6 6 6 1 1 1 1 -0.013138333 -0.029668796 0.000010896 -0.008577345 -0.005615617 0.000068696 0.004592848 -0.008385736 -0.000020737 -0.007226555 -0.019007281 0.000050766 0.001850537 0.028834536 -0.000011427 0.011851119 -0.028542272 0.000063026 -0.001057638 0.012986226 -0.000002150 0.019978057 -0.012550866 -0.000005455 -0.004142574 0.059035877 -0.000139058 -0.007017954 0.002464911 0.000002800 -0.009113366 -0.003757802 -0.000017042 0.003932915 0.004837386 -0.000007047 0.008068288 -0.000630565 0.000006731 0.059035877 0.014267175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.521619188653 -820.521649333014 -0.000030144360 -820.521508974125 0.000140358888 -820.521687643668 -0.000178669542 -820.521695777298 -0.000008133630 -820.521695935179 -0.000000157881 -820.521695996345 -0.000000061166 -820.521695999409 -0.000000003064 -820.521695999483 -0.000000000074 -820.521695999511 -0.000000000028 -820.521695999498 0.000000000014 -820.521695999 11 8.175493360106e+02 -2.843070210042e+03 7.502251304408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 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 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 -100.709223 -18.819812 -14.032848 -10.065172 -9.975017 -9.974584 -9.972533 -9.963802 -9.952544 -9.187993 -7.012526 -7.001492 -6.999899 -1.024456 -0.900992 -0.786407 -0.765545 -0.732641 -0.633384 -0.606357 -0.543488 -0.497120 -0.478709 -0.449657 -0.427494 -0.420418 -0.411519 -0.389948 -0.380581 -0.363769 -0.295181 -0.287822 -0.287072 -0.276807 -0.268848 -0.231486 -0.136980 -0.092663 -0.047418 -0.044961 0.060750 0.083442 0.103390 0.112255 0.130535 0.154223 0.165837 0.182413 0.202314 0.225959 0.231323 0.241382 0.270280 0.299066 0.303008 0.313997 0.323381 0.345900 0.349305 0.366970 0.374283 0.374311 0.395170 0.407854 0.425144 0.432935 0.456453 0.523635 0.566097 0.574258 0.587576 0.597891 0.617995 0.637375 0.656018 0.660674 0.728097 0.738892 0.765235 0.779221 0.807781 0.886137 0.898345 0.922703 0.940673 1.005073 1.071978 1.105727 1.181051 1.252100 1.310494 1.440676 1.626018 5.868515 5.907102 5.924567 8.754600 22.239379 22.424980 22.505334 22.547123 22.607078 22.677763 31.481743 41.477983 217.644902 137.016878 29.116031 22.046315 15.956485 15.954417 15.955850 15.954159 15.954877 15.954970 21.398291 20.480834 20.496038 20.497477 2.704803 1.830272 2.096150 2.336983 1.949069 1.776796 1.605869 1.723201 1.358708 1.568032 1.910013 1.318838 1.397128 2.210698 1.437327 1.347090 1.506272 1.381374 2.155522 2.352552 1.530127 2.574443 1.920781 1.839912 1.613708 2.874862 1.895573 1.935133 1.305615 1.385882 1.319921 1.469175 1.318746 1.828702 1.274368 1.422491 1.297446 1.688161 0.888744 1.299117 1.334656 1.442789 1.937306 2.221873 1.366682 1.915490 2.289081 2.235238 1.527085 2.379802 2.442999 1.483084 1.998282 2.785920 2.470704 2.857530 3.180364 1.851196 2.138569 3.003226 2.286906 2.370187 3.028594 2.715958 2.786506 2.697667 2.663106 2.745361 2.733354 2.908847 2.942871 2.796061 3.013334 3.310892 2.897925 2.886040 2.821088 3.039498 3.553041 5.108660 16.519869 16.570268 16.516444 34.820743 57.411649 57.407821 57.400540 57.399085 57.392758 57.384530 80.069563 105.844141 561.856049 8.175493360106D+02 PT375.100S 2017-06-12T19:09:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C H H H H 0.019668 -0.143832 0.017714 0.455460 -0.260522 -0.438568 -0.174198 -0.328176 -0.228834 0.290717 0.279709 0.250769 0.260093 0.00000 -9.97458 -9.97253 -9.96380 -9.95254 -9.18799 -7.01253 -7.00149 -6.99990 -1.02446 -0.90099 -0.78641 -0.76554 -0.73264 -0.63338 -0.60636 -0.54349 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-2.01086 0.33183 0.67951 -0.00096 0.69269 -0.00028 -0.75501 0.53330 -0.87648 -0.32035 -0.42817 0.19655 1.19963 0.69294 -0.82260 -2.10197 2.27616 2.39126 -0.72466 -2.05845 0.10124 -0.00002 -0.05886 0.02576 -0.17016 -0.12219 0.07537 -0.05692 -0.04122 0.05773 -0.01483 -0.11962 0.00097 -0.03362 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22398 0.97496 1.01051 1.09140 0.91836 1.79736 1.78934 1.80009 0.22789 0.22863 0.22821 0.85225 0.74784 0.88115 0.88229 0.71328 0.96609 1.13259 0.85905 0.98761 0.85145 1.24646 1.11004 1.00154 0.34081 0.23045 0.34691 1.15983 0.83027 0.89714 0.74855 0.96903 1.12889 0.80872 -0.04989 0.21888 0.28449 1.17434 0.81404 0.75834 0.39014 0.87017 0.93554 0.81011 -0.21564 -0.18246 0.24395 1.17445 0.81405 0.76431 0.52985 0.93252 0.94879 0.70978 0.03404 0.13724 0.20355 1.17445 0.81402 0.76915 0.54477 0.88723 0.96528 0.71731 0.15656 0.16579 0.19426 1.17440 0.81416 0.75898 0.50870 0.92620 0.93758 0.75132 -0.00628 0.06577 0.23672 1.17448 0.81417 0.77600 0.50116 0.95963 0.88468 0.71939 0.14366 0.12368 0.20919 1.17477 0.81375 0.78906 0.61251 0.89631 0.81187 0.69986 0.10968 0.07915 0.18735 0.50921 0.20899 0.50973 0.21071 0.51153 0.24226 0.51446 0.22900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C H H H H -0.077494 -0.106894 0.004079 0.401475 -0.248567 -0.388820 -0.167557 -0.306030 -0.174303 0.281803 0.279562 0.246205 0.256542 0.00000 1.30812935e+00 7.87628697e-01 -1.87704146e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3249 2.0020 -0.0005 3.8811 -62.8910 -59.2459 -59.3073 7.4847 -0.0027 -0.0009 -2.4096 1.2355 1.1741 7.4847 -0.0027 -0.0009 100.3050 38.5682 0.0029 18.4491 17.5758 -0.0021 13.1251 9.0487 -0.0031 0.0004 -1385.7301 -485.8084 -61.3543 -44.0912 -0.0291 -39.2864 0.0286 -0.0125 0.0399 -343.2182 -249.2094 -97.8512 0.0157 -0.0171 -31.2274 0 -820.521696 6.392E-9 2.153E-4 -1.7914642,0.9185333,0.8729309,5.5646982,-0.001986,-0.0006588 C01 [X(C6H4Cl1N1O1)] 1.3081294 0.7876287 -0.0001877 @ -0.000146095 -0.000082232 0.000002532 -0.000280032 0.000220559 0.000003116 0.000366609 -0.000242958 0.000001845 -0.000392540 0.000559434 0.000004683 -0.000358905 -0.000009506 -0.000000776 -0.000336717 -0.000277889 -0.000005428 0.000119632 0.000191785 0.000000307 0.000275492 -0.000252319 0.000000952 0.000591356 -0.000241611 -0.000007694 0.000052005 0.000134678 -0.000000269 -0.000026262 -0.000118401 0.000001068 -0.000010391 0.000131245 0.000000001 0.000145849 -0.000012786 -0.000000335 137.5233 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000082604 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7581.inp" -scrdir="/scratch/" chk=000082604-Freq.chk nprocshared=8 mem=31GB #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 000082604 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000622 0.000219 0.002634 0.000973 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.077164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.7740432023 106 244 106 36 36 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 2.721004 0.000000 4.462514 4.875254 0.000000 2.855552 2.431368 2.447296 0.000000 4.189458 2.894410 2.845719 1.424219 0.000000 3.113047 3.712804 1.362246 1.420845 2.444450 0.000000 5.286292 4.298262 2.451959 2.436452 1.406440 2.778682 0.000000 5.349649 5.076053 1.367218 2.770180 2.426689 2.333648 1.415822 0.000000 1.906522 1.230645 3.819526 1.482707 2.484699 2.565015 3.775070 4.252577 0.000000 4.556548 2.578409 3.940093 2.181573 1.094560 3.437459 2.190089 3.435395 2.670573 0.000000 2.627320 4.051157 2.092198 2.189229 3.444299 1.093903 3.872241 3.310306 2.821573 4.353708 0.000000 6.293481 4.992972 3.428363 3.440438 2.183079 3.871458 1.093650 2.181858 4.665164 2.548351 4.964575 0.000000 6.386380 6.159350 2.089226 3.865035 3.429140 3.305238 2.189876 1.095520 5.347642 4.360452 4.175023 2.528509 0.000000 C6H4ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:7,5,8,6,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.1/rA:13ClO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 2.9786750 0.9126425 0.6985977 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= 2211 NPrTT= 11226 LenC2= 2091 LenP2D= 7594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.76D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -820.371695610249 -820.032654530911 0.339041079339 -820.340319983657 -0.307665452747 -820.519230153152 -0.178910169495 -820.518955464670 0.000274688482 -820.521550059808 -0.002594595139 -820.521607998388 -0.000057938579 -820.521691684298 -0.000083685910 -820.521693494671 -0.000001810373 -820.521676139172 0.000017355499 -820.521675697230 0.000000441942 -820.521676220342 -0.000000523112 -820.521676256876 -0.000000036534 -820.521676296311 -0.000000039434 -820.521676298007 -0.000000001697 -820.521676298077 -0.000000000070 -820.521676298087 -0.000000000010 -820.521676298082 0.000000000005 -820.521676298 18 8.175491295790e+02 -2.843069584237e+03 7.502247351574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064772. IVT= 53940 IEndB= 53940 NGot= 4160749568 MDV= 4144612673 LenX= 4144612673 LenY= 4144600996 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17051514. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.00D-15 2.38D-09 XBig12= 2.74D+02 1.06D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.00D-15 2.38D-09 XBig12= 1.27D+02 2.52D+00. 39 vectors produced by pass 2 Test12= 6.00D-15 2.38D-09 XBig12= 1.03D+00 1.58D-01. 39 vectors produced by pass 3 Test12= 6.00D-15 2.38D-09 XBig12= 1.50D-03 5.03D-03. 37 vectors produced by pass 4 Test12= 6.00D-15 2.38D-09 XBig12= 2.74D-07 7.19D-05. 10 vectors produced by pass 5 Test12= 6.00D-15 2.38D-09 XBig12= 1.86D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 6.00D-15 2.38D-09 XBig12= 1.26D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 205 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.892 -3.705 89.728 -0.001 0.012 31.092 229.361 -0.444 228.185 -0.003 0.034 44.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT181S 2017-06-12T19:10:29.000+02:00 -100.70924 -18.81981 -14.03286 -10.06517 -9.97503 -9.97459 -9.97254 -9.96381 -9.95255 -9.18801 -7.01254 -7.00151 -6.99992 -1.02446 -0.90100 -0.78641 -0.76555 -0.73264 -0.63339 -0.60636 -0.54349 -0.49712 -0.47871 -0.44966 -0.42750 -0.42042 -0.41152 -0.38995 -0.38059 -0.36377 -0.29518 -0.28783 -0.28708 -0.27681 -0.26884 -0.23149 -0.13698 -0.09267 -0.04742 -0.04496 0.06074 0.08342 0.10338 0.11224 0.13053 0.15418 0.16582 0.18239 0.20229 0.22584 0.23128 0.24137 0.27023 0.29902 0.30298 0.31395 0.32336 0.34591 0.34927 0.36697 0.37418 0.37431 0.39515 0.40783 0.42513 0.43294 0.45647 0.52364 0.56610 0.57422 0.58762 0.59789 0.61798 0.63739 0.65607 0.66067 0.72811 0.73888 0.76528 0.77926 0.80779 0.88614 0.89833 0.92268 0.94068 1.00505 1.07184 1.10570 1.18104 1.25210 1.31046 1.44064 1.62600 5.86853 5.90709 5.92458 8.75457 22.23937 22.42498 22.50533 22.54711 22.60707 22.67775 31.48173 41.47799 217.64488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C H H H H -0.077485 -0.106860 0.004177 0.401502 -0.248680 -0.388923 -0.167477 -0.306113 -0.174316 0.281854 0.279564 0.246212 0.256545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C -0.077485 -0.106860 0.004177 0.401502 0.033174 -0.109360 0.078735 -0.049568 -0.174316 0.00000 -1.41985360e+00 5.61895009e-01 1.87247750e-04 1.18892459e+02 -3.70469891e+00 8.97277548e+01 -1.45870359e-03 1.17055358e-02 3.10916622e+01 -8.9895 -8.8312 -0.0027 0.0014 0.0020 4.1391 41.9593 148.5727 178.2600 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 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 41.9577 148.5722 178.2561 301.6613 353.5319 383.5787 411.8620 481.0622 608.1382 640.5964 675.1649 708.5183 828.1469 849.2238 935.5385 968.5618 1001.1887 1003.8928 1027.8543 1116.8530 1194.3923 1216.3983 1315.2881 1330.2443 1410.8869 1450.8505 1545.9635 1577.2171 1704.9614 3143.9065 3159.1863 3164.7152 3179.5368 6.9061 4.8013 9.1530 8.4004 2.8997 15.5992 4.6224 10.0307 8.0773 6.9289 8.5876 1.9028 1.6175 8.4679 1.4149 1.4926 3.6373 1.3902 3.2726 1.6089 1.6547 2.1514 10.5101 1.2468 2.1162 2.0532 5.4732 5.8808 12.9913 1.0889 1.0918 1.0928 1.1007 0.0072 0.0624 0.1714 0.4504 0.2135 1.3523 0.4620 1.3677 1.7600 1.6753 2.3064 0.5628 0.6536 3.5981 0.7296 0.8250 2.1481 0.8255 2.0371 1.1824 1.3908 1.8755 10.7127 1.2999 2.4819 2.5464 7.7071 8.6192 22.2501 6.3413 6.4199 6.4486 6.5560 2.0405 1.4758 3.0690 21.4145 0.2214 8.1338 2.8530 2.3838 4.2595 8.4614 82.4250 45.1089 29.6466 158.4687 2.4040 2.2574 10.9727 0.5393 8.7405 12.5880 37.2809 132.9638 3.4248 6.6521 35.3154 10.2428 6.3131 63.4610 269.0056 7.4001 4.2689 0.9361 14.1033 17 8 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.33 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 -0.49 0.00 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(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)|(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) 0 1-A -820.5216763 5.979E-9 2.191E-4 0.0867018 0.0942223 C01 [X(C6H4Cl1N1O1)] 1.3081777 0.7876429 -0.0001872 -0.5555698 -0.3598477 -0.0000083 -0.5110997 -0.7565034 -0.000014 -0.0000013 -0.0000052 -0.1305462 -0.737795 0.282098 -0.0000188 0.1591662 -1.0292809 0.0000086 -0.0000585 0.000095 -0.2323579 -0.5234202 -0.1307457 0.0000423 -0.1325013 -0.3079207 0.0000256 0.000066 0.0000373 -0.2470554 -0.8123138 0.0373221 -0.0000277 -0.1914978 -0.2919057 0.0000502 -0.0000022 0.0000734 0.0474455 0.2406604 -0.138039 0.0000296 0.212234 0.1200524 -0.0000491 -0.0000307 -0.0000477 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