Gaussian 09 GINC-KIMIK2075 CBGUSER 000236739 EM64L-G09RevD.01 15-Dec-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 221.01909999999992 0 1 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11959.inp" -scrdir="/scratch/" chk=000236739.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 000236739 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 10 11 11 11 12 12 14 14 13 14 9 5 9 15 6 8 10 11 9 14 16 17 12 18 13 19 20 21 22 13 23 24 25 1.7256 1.7922 1.2146 1.4343 1.4089 1.0216 1.4234 1.4057 1.399 1.495 1.521 1.5226 1.1125 1.1125 1.3955 1.0983 1.3964 1.0908 1.1009 1.0993 1.0993 1.3937 1.0906 1.1083 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 5 5 9 4 4 6 5 5 10 9 9 9 14 14 16 5 5 12 3 3 4 6 6 13 6 6 6 20 20 21 8 8 13 1 1 10 2 2 2 7 7 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 15 15 6 8 8 10 11 11 14 16 17 16 17 17 12 18 18 4 7 7 13 19 19 20 21 22 21 22 22 13 23 23 10 12 12 7 24 25 24 25 25 126.0932 115.5 118.4068 118.5454 121.3152 120.1394 118.8753 122.0398 119.0849 109.9934 110.6683 110.6658 109.956 109.9552 105.5182 120.4385 120.3711 119.1904 123.3077 123.38 113.3123 119.8179 120.2512 119.9309 112.0662 111.7937 111.7929 106.0514 106.0502 108.7487 118.888 120.278 120.834 118.9112 119.2479 121.841 108.3109 108.1585 108.159 112.0819 112.0824 107.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 5 5 15 15 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 18 18 6 6 19 19 8 8 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 6 8 6 8 3 7 3 7 10 11 10 11 12 18 12 18 13 19 13 19 20 21 22 20 21 22 3 4 3 4 3 4 2 24 25 2 24 25 2 24 25 13 23 13 23 1 12 1 12 1 10 1 10 -179.8595 0.1485 0.125 -179.867 -0.0158 179.9846 -179.9999 0.0004 -179.9852 0.0165 0.007 -179.9914 179.9875 -0.0179 -0.0044 179.9902 -0.0044 179.9977 179.9941 -0.0038 179.9576 -61.1344 61.0517 -0.0408 118.8672 -118.9467 -0.0157 179.9839 -121.7124 58.2872 121.6784 -58.322 -179.9893 60.7681 -60.7457 -57.869 -177.1117 61.3746 57.8942 -61.3485 177.1378 -0.0009 179.9995 -179.9955 0.0048 -180.0 -0.0009 -0.0021 179.997 -179.9973 0.0036 0.0023 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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= 32203 LenC2= 5668 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.76D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00488 0.00833 0.00937 0.01238 0.01407 0.01493 0.01575 0.01716 0.01898 0.02078 0.02097 0.02118 0.02149 0.02152 0.02161 0.04320 0.04559 0.05436 0.05829 0.07041 0.07267 0.09038 0.12604 0.14646 0.15735 0.16000 0.16000 0.16000 0.16000 0.16003 0.16047 0.16107 0.18416 0.22052 0.22379 0.22691 0.23015 0.24289 0.24848 0.24994 0.25006 0.25858 0.26622 0.29589 0.30522 0.30707 0.32342 0.32388 0.32784 0.32897 0.33095 0.33595 0.33755 0.33781 0.33987 0.34701 0.34738 0.37389 0.40179 0.41356 0.43104 0.44075 0.44112 0.45743 0.46494 0.49259 0.55227 0.88321 RFO step: Lambda=-2.32339467D-06. 1 2 0.00095063 0.00000084 0.00000064 0.00000035 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 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 A42 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 3.45091 3.56694 2.39559 2.69464 2.63460 1.93226 2.70540 2.68285 2.67052 2.87286 2.90955 2.89163 2.09237 2.09236 2.66534 2.06170 2.65951 2.06816 2.08190 2.09519 2.09517 2.65485 2.06650 2.07445 2.07445 2.25046 2.01542 2.01731 2.05045 2.13148 2.10126 2.07022 2.11966 2.09330 1.92860 1.91980 1.91971 1.91340 1.91340 1.86798 2.09759 2.08268 2.10291 2.17061 2.13199 1.98059 2.09769 2.08996 2.09553 1.93160 1.95699 1.95694 1.86515 1.86518 1.88312 2.07816 2.09786 2.10717 2.07607 2.08567 2.12145 1.90121 1.85389 1.85389 1.96343 1.96345 1.92122 -3.14104 0.00059 0.00056 -3.14099 -0.00032 -3.14147 3.14127 0.00011 -3.14148 0.00015 0.00007 -3.14149 3.14150 -0.00013 -0.00005 3.14151 -0.00003 3.14159 3.14153 -0.00004 3.14123 -1.06117 1.06044 -0.00033 2.08046 -2.08111 0.00011 3.14127 -2.11488 1.02629 2.11504 -1.02698 3.14150 1.09082 -1.09100 -1.02291 -3.07359 1.02778 1.02283 -1.02785 3.07352 -0.00001 -3.14159 -3.14157 0.00005 3.14158 -0.00003 -0.00004 3.14153 -3.14156 0.00005 0.00001 -3.14156 -0.00025 0.00037 -0.00083 0.00036 0.00000 -0.00005 0.00014 -0.00002 0.00021 -0.00002 -0.00020 0.00010 0.00005 0.00006 0.00013 -0.00001 0.00007 -0.00006 0.00002 0.00002 0.00002 0.00012 -0.00005 0.00001 0.00001 -0.00009 -0.00008 0.00016 0.00004 -0.00010 0.00006 -0.00004 0.00011 -0.00007 -0.00003 0.00004 0.00005 0.00002 0.00002 -0.00009 0.00000 -0.00002 0.00002 0.00013 0.00000 -0.00013 -0.00004 0.00004 0.00000 0.00010 0.00003 0.00003 -0.00009 -0.00009 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00005 -0.00011 -0.00002 -0.00002 0.00012 0.00011 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00003 -0.00003 0.00005 0.00007 0.00002 -0.00005 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00097 -0.00015 0.00023 -0.00016 0.00001 -0.00020 -0.00006 0.00006 -0.00020 -0.00004 -0.00023 -0.00003 -0.00003 -0.00002 0.00007 -0.00031 -0.00017 -0.00008 -0.00016 -0.00016 -0.00032 -0.00014 -0.00009 -0.00009 -0.00023 -0.00011 0.00034 0.00003 -0.00014 0.00010 0.00002 -0.00011 0.00009 0.00013 0.00021 0.00020 -0.00018 -0.00018 -0.00020 0.00000 -0.00017 0.00018 -0.00023 -0.00040 0.00064 -0.00038 0.00028 0.00009 0.00020 -0.00007 -0.00007 -0.00006 -0.00006 0.00006 -0.00035 0.00025 0.00010 -0.00030 -0.00030 0.00060 -0.00038 -0.00015 -0.00015 0.00020 0.00020 0.00023 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00004 -0.00004 -0.00001 0.00030 -0.00032 0.00022 0.00053 -0.00009 -0.00023 0.00008 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00083 0.00100 -0.00088 0.00091 0.00007 -0.00013 0.00041 -0.00001 0.00043 0.00000 -0.00079 0.00043 0.00020 0.00021 0.00029 -0.00006 0.00028 -0.00011 0.00010 0.00013 0.00014 0.00040 -0.00008 0.00010 0.00010 -0.00012 -0.00063 0.00075 0.00003 -0.00021 0.00018 -0.00015 0.00049 -0.00035 0.00009 0.00041 0.00050 0.00026 0.00025 -0.00155 -0.00002 -0.00006 0.00008 0.00082 0.00011 -0.00093 -0.00001 0.00010 -0.00008 0.00042 0.00029 0.00030 -0.00070 -0.00071 0.00029 -0.00002 0.00015 -0.00013 0.00008 -0.00009 0.00002 -0.00059 -0.00048 -0.00049 0.00085 0.00084 -0.00029 -0.00003 -0.00003 -0.00020 -0.00020 0.00101 -0.00109 0.00117 -0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00010 -0.00030 0.00051 0.00008 -0.00032 0.00050 -0.00086 0.00118 -0.00151 0.00053 -0.00016 0.00188 0.00004 0.00051 -0.00044 0.00077 0.00124 0.00029 -0.00081 -0.00034 -0.00129 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00081 0.00198 -0.00102 0.00115 -0.00008 -0.00012 0.00021 -0.00007 0.00049 -0.00021 -0.00083 0.00020 0.00017 0.00018 0.00027 0.00001 -0.00004 -0.00028 0.00002 -0.00003 -0.00002 0.00009 -0.00022 0.00001 0.00001 -0.00036 -0.00074 0.00109 0.00007 -0.00035 0.00028 -0.00013 0.00038 -0.00025 0.00022 0.00062 0.00070 0.00008 0.00007 -0.00174 -0.00002 -0.00024 0.00025 0.00059 -0.00029 -0.00030 -0.00039 0.00038 0.00001 0.00062 0.00022 0.00024 -0.00076 -0.00077 0.00035 -0.00037 0.00040 -0.00003 -0.00022 -0.00040 0.00062 -0.00097 -0.00063 -0.00064 0.00104 0.00104 -0.00007 -0.00007 -0.00007 -0.00023 -0.00023 0.00099 -0.00102 0.00115 -0.00086 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00012 -0.00027 0.00052 0.00010 -0.00028 0.00050 -0.00081 0.00115 -0.00146 0.00050 -0.00012 0.00184 0.00003 0.00081 -0.00076 0.00099 0.00177 0.00020 -0.00104 -0.00026 -0.00183 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 3.45010 3.56891 2.39456 2.69578 2.63452 1.93214 2.70561 2.68279 2.67101 2.87266 2.90872 2.89183 2.09254 2.09254 2.66560 2.06171 2.65947 2.06788 2.08192 2.09517 2.09516 2.65493 2.06628 2.07446 2.07446 2.25011 2.01468 2.01840 2.05052 2.13113 2.10154 2.07010 2.12004 2.09305 1.92882 1.92041 1.92041 1.91348 1.91347 1.86623 2.09757 2.08245 2.10317 2.17119 2.13170 1.98029 2.09731 2.09034 2.09554 1.93222 1.95721 1.95718 1.86440 1.86440 1.88347 2.07779 2.09826 2.10714 2.07584 2.08527 2.12207 1.90024 1.85326 1.85326 1.96448 1.96449 1.92116 -3.14111 0.00052 0.00033 -3.14122 0.00067 3.14069 -3.14077 -0.00075 -3.14149 0.00012 0.00006 -3.14151 3.14152 -0.00011 -0.00004 3.14153 -0.00004 3.14159 3.14153 -0.00002 3.14135 -1.06144 1.06096 -0.00022 2.08017 -2.08061 -0.00070 -3.14076 -2.11634 1.02679 2.11491 -1.02514 3.14153 1.09163 -1.09176 -1.02192 -3.07181 1.02798 1.02179 -1.02810 3.07169 -0.00001 3.14159 -3.14158 0.00002 -3.14158 -0.00001 -0.00002 3.14155 -3.14158 0.00004 0.00000 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000828 0.000109 0.003739 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.338674e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 10 11 11 11 12 12 14 14 13 14 9 5 9 15 6 8 10 11 9 14 16 17 12 18 13 19 20 21 22 13 23 24 25 1.8261 1.8875 1.2677 1.4259 1.3942 1.0225 1.4316 1.4197 1.4132 1.5203 1.5397 1.5302 1.1072 1.1072 1.4104 1.091 1.4074 1.0944 1.1017 1.1087 1.1087 1.4049 1.0935 1.0977 1.0978 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A42 5 5 9 4 4 6 5 5 10 9 9 9 14 14 16 5 5 12 3 3 4 6 6 13 6 6 6 20 20 21 8 8 13 1 1 10 2 2 2 7 7 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 15 15 6 8 8 10 11 11 14 16 17 16 17 17 12 18 18 4 7 7 13 19 19 20 21 22 21 22 22 13 23 23 10 12 12 7 24 25 24 25 25 128.942 115.4749 115.5832 117.4821 122.1246 120.3933 118.6151 121.4478 119.9371 110.5008 109.9962 109.9912 109.6298 109.6298 107.0271 120.1829 119.329 120.4881 124.3665 122.154 113.4794 120.189 119.7459 120.065 110.6725 112.1274 112.1246 106.8655 106.8668 107.895 119.0697 120.1984 120.7318 118.9499 119.5002 121.5499 108.9314 106.2203 106.2202 112.4965 112.4977 110.078 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 15 15 5 5 15 15 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 18 18 6 6 19 19 8 8 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 6 8 6 8 3 7 3 7 10 11 10 11 12 18 12 18 13 19 13 19 20 21 22 20 21 22 3 4 3 4 3 4 2 24 25 2 24 25 2 24 25 13 23 13 23 1 12 1 12 1 10 1 -179.9683 0.0339 0.0323 -179.9654 -0.0181 180.007 -180.0188 0.0064 -179.9938 0.0083 0.0039 -179.9939 179.995 -0.0073 -0.0027 179.995 -0.0017 179.9999 179.9962 -0.0022 179.979 -60.8006 60.7588 -0.0188 119.2015 -119.239 0.0061 -180.0184 -121.1736 58.8019 121.1826 -58.8419 179.9946 62.4994 -62.5096 -58.6084 -176.1036 58.8873 58.6038 -58.8913 176.0996 -0.0008 180.0004 -179.9985 0.0027 -180.0008 -0.0018 -0.0024 179.9966 -179.9979 0.0031 0.0008 -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|-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 = 0.0|-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 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 0 221.01909999999992 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.949173 0.000000 6.768633 4.515936 0.000000 5.940582 5.139719 2.310742 0.000000 4.506527 6.515503 2.924310 1.434264 0.000000 3.998135 7.559463 4.332050 2.456481 1.423402 0.000000 8.301045 2.691630 2.412775 2.448326 3.832368 4.880225 0.000000 3.989084 7.051082 2.783263 2.475646 1.405689 2.451799 4.495856 0.000000 6.880111 4.073238 1.214607 1.408860 2.534316 3.791561 1.520981 2.995477 0.000000 2.693940 8.871297 5.274806 3.732024 2.430364 1.399034 6.180272 2.804822 4.960869 0.000000 5.183092 7.525541 5.146665 2.901869 2.553183 1.494961 4.989486 3.834655 4.302183 2.495112 0.000000 2.696323 8.445344 4.111563 3.750525 2.431254 2.827505 5.885589 1.395507 4.390362 2.438431 4.322199 0.000000 1.725559 9.242624 5.170309 4.215079 2.780974 2.418692 6.583505 2.401912 5.183038 1.396399 3.780627 1.393740 0.000000 9.333281 1.792167 2.741686 3.765563 5.023602 6.220042 1.522623 5.375105 2.493074 7.442779 6.472348 6.758259 7.655460 0.000000 6.434023 5.117476 3.197712 1.021622 2.088651 2.575273 2.546010 3.360290 2.097153 3.967556 2.443592 4.518538 4.735418 4.037735 0.000000 8.565282 2.858974 3.144532 2.729155 4.110085 4.983209 1.112450 4.928126 2.178382 6.319359 4.890390 6.278404 6.851406 2.170745 2.561559 0.000000 8.565288 2.859193 3.144334 2.729371 4.110119 4.982307 1.112450 4.929030 2.178350 6.318663 4.888444 6.279105 6.851411 2.170735 2.561961 1.771239 0.000000 4.852280 6.538603 2.049419 2.720641 2.177903 3.450383 4.186288 1.098268 2.679520 3.903068 4.727758 2.156064 3.395837 4.782225 3.726864 4.745716 4.747349 0.000000 2.831868 9.720411 6.321160 4.617454 3.426185 2.164460 7.044318 3.895483 5.921058 1.090829 2.699966 3.419777 2.158677 8.374923 4.676478 7.104698 7.103595 4.993676 0.000000 5.105835 8.580960 6.201745 3.990308 3.471860 2.164111 6.078658 4.615907 5.395335 2.596512 1.100871 4.830463 3.990979 7.568485 3.533763 5.938545 5.936184 5.597639 2.330530 0.000000 5.863054 7.136004 5.153313 2.910321 2.893934 2.159579 4.713401 4.213523 4.216158 3.227170 1.099339 4.845951 4.431681 6.202406 2.291940 4.379632 4.725238 4.996463 3.456794 1.757760 0.000000 5.863596 7.133955 5.150534 2.909446 2.893387 2.159575 4.711490 4.213081 4.213997 3.227637 1.099346 4.845859 4.431971 6.199898 2.292628 4.725854 4.375999 4.995790 3.457602 1.757751 1.787180 0.000000 2.853151 9.009995 4.529972 4.634113 3.420686 3.918070 6.569790 2.161367 5.049297 3.426191 5.412685 1.090585 2.165649 7.261989 5.481171 7.027814 7.028915 2.481074 4.317227 5.897729 5.917915 5.917800 0.000000 9.352902 2.382877 2.726075 4.094748 5.221210 6.480492 2.194396 5.398204 2.777066 7.626544 6.863049 6.738108 7.720302 1.108265 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0.08851 0.02363 -0.06467 0.01233 -0.00044 0.01704 0.01016 -0.02038 -0.06083 -0.17733 0.00466 0.01953 0.03134 0.06055 0.00672 0.03753 -0.13515 -0.03432 0.11071 -0.87283 0.11772 0.03448 -0.05955 0.19126 0.09609 0.29672 0.04354 1.01017 -1.15678 0.08275 -0.29981 0.29692 0.27177 -0.62904 -1.29675 -0.08941 -0.10764 -0.11328 0.24466 -0.79958 -0.21245 -0.46017 0.09189 -0.70952 -0.08767 -0.23175 0.76629 0.00572 -0.18112 -0.10564 0.16454 0.08306 -0.01878 0.27852 -0.11924 -0.11002 0.18455 -0.58539 0.43840 -0.37823 -0.47467 0.38312 -0.12619 -0.22307 -0.28515 0.14758 0.11119 -0.05545 0.09601 -0.24659 0.10118 0.07886 0.05256 -0.06057 0.08771 -0.06377 0.57557 -0.05463 0.04549 -0.08492 -0.57282 -0.01543 -0.12663 0.81709 0.66248 -0.97280 -0.75803 0.30804 -0.36389 0.01277 0.09706 0.31574 1.30606 0.01665 -0.22175 0.90463 -0.68526 0.52705 1.55783 -0.54496 -0.47041 -0.48311 -0.18376 -0.38794 0.01653 -0.13144 0.10834 -0.20508 0.18979 -0.00042 0.18936 -0.02444 -0.01236 -0.00458 -0.07968 -0.03548 -0.01238 -0.02233 -0.04440 -0.09998 -0.10670 0.00025 0.02167 0.07551 -0.01150 0.00140 -0.00058 0.00248 0.01669 -0.00590 -0.00258 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 0.74381 1.22406 0.97426 1.01002 1.08580 0.92465 1.78435 1.80242 1.80236 0.22821 0.22700 0.22767 0.69613 0.92317 0.91509 0.55172 0.93139 0.96815 0.74381 1.22407 0.97373 1.01191 1.08132 0.92000 1.78780 1.79774 1.80313 0.22848 0.22782 0.22758 0.73373 0.85878 0.92534 0.65091 0.85683 0.97164 1.13242 0.85926 0.96938 0.84201 1.32764 1.07313 1.02058 0.42904 0.19412 0.37342 1.15915 0.83110 0.82046 0.76634 0.96466 0.98575 1.16465 0.11867 0.17213 0.49822 1.17435 0.81398 0.75992 0.34442 0.80775 0.94956 0.82801 -0.06739 -0.10915 0.20268 1.17432 0.81396 0.75318 0.36223 0.92025 0.89626 0.79260 -0.13877 -0.13461 0.22108 1.17423 0.81417 0.72238 0.64729 0.86028 0.89938 0.93563 0.08844 0.16719 0.21064 1.17432 0.81404 0.75225 0.54168 0.94876 0.92926 0.76130 0.05241 0.10031 0.23603 1.17449 0.81408 0.79022 0.24301 0.89769 0.86642 0.74159 0.05437 0.04087 0.14630 1.17434 0.81399 0.75006 0.52573 0.93031 0.91933 0.78871 0.11901 0.12623 0.23561 1.17415 0.81429 0.72186 0.73595 0.94035 0.88650 0.92676 0.29531 0.15243 0.20719 1.17434 0.81404 0.75035 0.53197 0.91788 0.94006 0.77612 -0.01246 0.12304 0.23011 1.17436 0.81396 0.75338 0.60467 0.80030 0.95849 0.84508 -0.05943 0.01370 0.25386 1.17434 0.81416 0.72935 0.77268 0.75235 0.89044 0.98867 0.05339 0.10811 0.31007 0.49770 0.17178 0.50397 0.24018 0.50398 0.24015 0.50108 0.18742 0.51491 0.22664 0.51075 0.23693 0.51078 0.25633 0.51076 0.25628 0.51346 0.23046 0.50587 0.21425 0.50587 0.21426 -0.1118 -3.5223 0.0006 3.5240 -119.2077 -89.1694 -97.6640 -1.9156 0.0204 0.0103 -17.1940 12.8443 4.3497 -1.9156 0.0204 0.0103 107.7103 -13.2732 -0.9677 25.5762 -6.5419 -0.5608 0.8750 -0.9101 -0.3086 0.0386 -8102.9204 -833.0087 -121.1792 -220.4189 6.0998 -85.3206 -0.2785 4.5738 -0.3589 -1276.8116 -1209.3054 -166.6364 0.1298 1.4855 -34.9292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.224186 0.000000 7.016965 4.647303 0.000000 6.058112 5.242941 2.355009 0.000000 4.632918 6.630425 3.006667 1.425940 0.000000 4.118353 7.618419 4.414684 2.442747 1.431636 0.000000 8.458248 2.788980 2.460714 2.454537 3.845663 4.853164 0.000000 4.111103 7.246196 2.907656 2.490356 1.419704 2.474219 4.571752 0.000000 7.044791 4.196355 1.267689 1.394172 2.544813 3.784455 1.539667 3.059443 0.000000 2.793464 8.966015 5.387911 3.732478 2.446330 1.413179 6.182618 2.826761 4.982297 0.000000 5.325556 7.481974 5.197762 2.882993 2.575219 1.520253 4.893796 3.875541 4.256256 2.540187 0.000000 2.799135 8.656544 4.259225 3.771571 2.453232 2.853172 5.970113 1.410436 4.467344 2.454263 4.373343 0.000000 1.826142 9.407959 5.313384 4.232194 2.806805 2.444975 6.636115 2.426633 5.241967 1.407350 3.835674 1.404885 0.000000 9.544772 1.887542 2.773694 3.778540 5.060090 6.221094 1.530185 5.485881 2.522352 7.482121 6.396361 6.891158 7.754501 0.000000 6.538838 5.156547 3.222546 1.022509 2.081604 2.550114 2.497668 3.374231 2.054363 3.957102 2.398663 4.534311 4.743608 3.998383 0.000000 8.685691 2.942536 3.180247 2.731092 4.105351 4.933120 1.107234 4.978960 2.182306 6.292636 4.771872 6.332094 6.871998 2.169282 2.516477 0.000000 8.686004 2.942492 3.180236 2.731305 4.105578 4.933209 1.107232 4.979325 2.182241 6.292796 4.771714 6.332460 6.872284 2.169280 2.516846 1.780425 0.000000 4.976427 6.770701 2.176080 2.724462 2.173300 3.457273 4.285911 1.091005 2.754786 3.917700 4.746429 2.177398 3.421230 4.924639 3.730549 4.818279 4.818701 0.000000 2.913190 9.781091 6.429896 4.614280 3.442388 2.174754 7.025230 3.921105 5.931749 1.094422 2.739583 3.440708 2.172937 8.392439 4.658980 7.054580 7.054672 5.012075 0.000000 5.219545 8.525325 6.255649 3.968905 3.482364 2.169664 5.981292 4.643835 5.350511 2.621604 1.101697 4.864733 4.026736 7.490591 3.492428 5.816121 5.815837 5.607445 2.355465 0.000000 6.016350 7.055468 5.184004 2.893388 2.920743 2.193224 4.593418 4.258030 4.154738 3.281457 1.108728 4.903607 4.495511 6.095153 2.249982 4.232777 4.594199 5.015723 3.507997 1.775325 0.000000 6.016569 7.054930 5.183159 2.892912 2.920421 2.193181 4.592809 4.257741 4.153951 3.281637 1.108718 4.903487 4.495595 6.094476 2.249932 4.593900 4.232073 5.015319 3.508353 1.775333 1.792757 0.000000 2.935680 9.263972 4.689522 4.662223 3.445407 3.946704 6.682217 2.176416 5.145888 3.444867 5.466842 1.093545 2.177088 7.433018 5.503886 7.107061 7.107485 2.514022 4.341846 5.935843 5.978248 5.978114 0.000000 9.612901 2.434225 2.774224 4.119774 5.284184 6.512054 2.198172 5.543937 2.820453 7.703761 6.813685 6.914808 7.862997 1.097750 4.464790 3.101497 2.532941 4.883841 8.651094 7.905970 6.676044 6.429183 7.367775 0.000000 9.612675 2.434224 2.774306 4.119675 5.284058 6.512031 2.198190 5.543669 2.820554 7.703679 6.813829 6.914533 7.862802 1.097753 4.464610 2.532937 3.101506 4.883488 8.651065 7.906212 6.430071 6.675484 7.367429 1.799308 0.000000 1.7554800 0.1620810 0.1488048 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= 162 162 163 163 163 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 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= 32203 LenC2= 5646 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.35D-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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.64235364541 -1436.60893980247 0.033413842943 -1436.81840517601 -0.209465373541 -1436.80252578607 0.015879389938 -1436.91561201743 -0.113086231358 -1436.92366655527 -0.008054537846 -1436.92473732008 -0.001070764803 -1436.92488015407 -0.000142833996 -1436.92488658796 -0.000006433888 -1436.92499769016 -0.000111102200 -1436.92499764784 0.000000042324 -1436.92499786349 -0.000000215655 -1436.92499798745 -0.000000123963 -1436.92499802237 -0.000000034917 -1436.92499802360 -0.000000001226 -1436.92499802369 -0.000000000092 -1436.92499802372 -0.000000000032 -1436.92499802 17 1.432497927578e+03 -5.388441417416e+03 1.519984510968e+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. -4.39747178e-02 -1.38576644e+00 2.43603495e-04 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 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045965426 0.010963962 -0.000059653 -0.032926514 -0.014645520 0.000049823 0.000878275 0.072603060 -0.000042242 0.005957469 0.003446533 -0.000020210 -0.011894460 -0.006043196 0.000018684 -0.000839836 0.000851276 0.000001803 -0.001316212 -0.008116128 0.000001008 -0.008872859 0.016055648 0.000051916 0.005779549 -0.073790407 0.000037928 0.001009626 -0.001443322 -0.000002397 -0.000935941 -0.010356067 -0.000030755 0.000203367 0.004182921 0.000003671 -0.021148020 -0.004595992 0.000028233 0.020286786 0.021805596 -0.000037889 -0.002883578 0.000721563 -0.000005597 0.000503629 0.002873549 -0.001374393 0.000505103 0.002872271 0.001372941 0.003621032 -0.005879441 -0.000019740 0.001257946 -0.001902130 -0.000006485 0.001832544 0.001116627 0.000003610 -0.004850598 -0.002363683 0.003778779 -0.004864263 -0.002336884 -0.003754063 0.000982728 0.001809053 0.000002408 0.000880648 -0.003912467 0.004237137 0.000868153 -0.003916822 -0.004234518 0.073790407 0.014896619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1436.93875600306 -1436.93878879309 -0.000032790033 -1436.93877912768 0.000009665405 -1436.93879094427 -0.000011816581 -1436.93879138464 -0.000000440377 -1436.93879141492 -0.000000030282 -1436.93879142295 -0.000000008022 -1436.93879142321 -0.000000000267 -1436.93879142322 -0.000000000010 -1436.93879142323 -0.000000000002 -1436.93879142 10 1.431789711372e+03 -5.354934290360e+03 1.503584150765e+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. (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 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 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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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 1.22402 0.97458 1.01036 1.08749 0.92858 1.78262 1.80242 1.80252 0.22889 0.22734 0.22793 0.66692 0.91906 0.91388 0.58411 0.95500 0.98378 0.74383 1.22404 0.97399 1.01212 1.08174 0.92683 1.78747 1.79702 1.80301 0.22895 0.22820 0.22786 0.72396 0.84559 0.92060 0.69236 0.86799 0.98601 1.13252 0.85919 0.97292 0.86653 1.32529 1.03280 1.01931 0.44507 0.21402 0.38696 1.15914 0.83111 0.82211 0.75735 0.97051 0.99148 1.16008 0.10252 0.17364 0.48910 1.17437 0.81401 0.76034 0.35417 0.80455 0.94788 0.82430 -0.07308 -0.12394 0.20326 1.17436 0.81398 0.75159 0.39419 0.91113 0.88640 0.79033 -0.11509 -0.13101 0.22475 1.17424 0.81418 0.72339 0.64881 0.85048 0.89940 0.94010 0.07733 0.16938 0.21032 1.17435 0.81406 0.75326 0.54643 0.93830 0.92530 0.76185 0.06632 0.11223 0.23710 1.17456 0.81412 0.78890 0.26848 0.88320 0.85639 0.73301 0.07316 0.03541 0.15857 1.17436 0.81402 0.75111 0.53760 0.92308 0.91853 0.78229 0.10596 0.11883 0.23829 1.17418 0.81430 0.72038 0.74687 0.93604 0.87713 0.92157 0.28931 0.15674 0.20592 1.17437 0.81407 0.75205 0.54251 0.90876 0.94003 0.76994 -0.01933 0.11440 0.23264 1.17449 0.81398 0.74891 0.64513 0.75501 0.94628 0.83560 -0.04721 -0.01304 0.25199 1.17445 0.81412 0.73367 0.77457 0.72430 0.86662 0.99310 0.06959 0.11667 0.29234 0.49753 0.16394 0.50588 0.23780 0.50588 0.23779 0.50417 0.18290 0.51244 0.22954 0.50984 0.23773 0.50705 0.26087 0.50705 0.26086 0.51102 0.23185 0.50927 0.20756 0.50927 0.20757 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 Cl O N C C C C C C C C C C H H H H H H H H H H H -0.063316 -0.071590 -0.254606 -0.457043 0.314148 0.299369 -0.507635 -0.329188 0.214235 -0.364081 -0.842454 -0.229443 -0.111139 -0.559427 0.338533 0.256322 0.256324 0.312932 0.258014 0.252430 0.232077 0.232085 0.257136 0.283162 0.283153 0.00000 6.25166685e-02 -1.45103083e+00 -1.56279403e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1589 -3.6882 -0.0040 3.6916 -123.9587 -89.7546 -98.0301 -2.1741 0.0305 0.0032 -20.0442 14.1598 5.8844 -2.1741 0.0305 0.0032 107.9856 -10.4566 -0.9709 27.9952 -0.7795 -0.5709 -1.6189 0.2505 -0.3418 0.0295 -8550.9685 -839.3934 -121.8078 -300.1803 6.2183 -124.4066 -0.2820 4.5342 -0.2912 -1327.6055 -1258.8450 -168.5147 0.1823 1.5470 -49.9651 0 -1436.9387914 3.868E-9 2.078E-4 -14.9023966,10.5274909,4.3749057,-1.6163898,0.0226881,0.0024093 C01 [X(C10H11Cl2N1O1)] 0.0625167 -1.4510308 -0.0015628 @ -0.000247203 -0.000026133 -0.000000341 -0.000301436 -0.000221058 0.000000290 -0.000098199 -0.000828141 -0.000021694 -0.000610831 -0.000224666 -0.000012470 0.000370287 0.000187140 0.000000291 -0.000239285 -0.000142201 0.000000651 0.000314396 0.000219468 -0.000017536 -0.000166674 -0.000026881 -0.000001799 0.000003556 0.000927028 0.000059205 0.000253327 -0.000120277 -0.000000782 0.000042074 0.000195450 0.000003091 0.000065537 0.000229342 0.000000913 0.000273879 -0.000001490 -0.000000250 0.000442125 0.000251723 -0.000001307 0.000132722 0.000024593 -0.000005026 -0.000038723 -0.000153456 -0.000046679 -0.000044613 -0.000158906 0.000046080 -0.000017748 -0.000018093 0.000000364 -0.000022765 0.000067295 0.000000456 -0.000036889 -0.000080626 0.000000061 0.000046447 -0.000052498 0.000038517 0.000046974 -0.000055087 -0.000041186 0.000003434 -0.000045330 -0.000000489 -0.000085189 0.000026691 0.000012275 -0.000085205 0.000026115 -0.000012638 221.01909999999992 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000236739 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17594.inp" -scrdir="/scratch/" chk=000236739-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 000236739 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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| 0.000929 0.000204 0.014130 0.002950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.979177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.6216062429 178 404 178 60 60 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 0 221.01909999999992 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.224186 0.000000 7.016966 4.647303 0.000000 6.058112 5.242940 2.355009 0.000000 4.632919 6.630424 3.006667 1.425940 0.000000 4.118354 7.618419 4.414684 2.442747 1.431637 0.000000 8.458248 2.788980 2.460715 2.454537 3.845663 4.853164 0.000000 4.111104 7.246196 2.907656 2.490357 1.419705 2.474220 4.571752 0.000000 7.044791 4.196355 1.267689 1.394172 2.544814 3.784455 1.539666 3.059443 0.000000 2.793464 8.966015 5.387911 3.732478 2.446331 1.413179 6.182618 2.826761 4.982297 0.000000 5.325557 7.481974 5.197762 2.882993 2.575219 1.520253 4.893796 3.875542 4.256256 2.540187 0.000000 2.799135 8.656544 4.259225 3.771572 2.453233 2.853173 5.970114 1.410436 4.467345 2.454264 4.373344 0.000000 1.826143 9.407959 5.313384 4.232194 2.806805 2.444975 6.636116 2.426634 5.241967 1.407350 3.835674 1.404886 0.000000 9.544772 1.887542 2.773694 3.778539 5.060090 6.221093 1.530184 5.485880 2.522352 7.482120 6.396361 6.891158 7.754501 0.000000 6.538838 5.156547 3.222546 1.022508 2.081603 2.550114 2.497668 3.374230 2.054363 3.957101 2.398664 4.534311 4.743607 3.998383 0.000000 8.685692 2.942536 3.180248 2.731092 4.105351 4.933120 1.107234 4.978961 2.182306 6.292636 4.771872 6.332095 6.871998 2.169282 2.516478 0.000000 8.686005 2.942491 3.180236 2.731305 4.105578 4.933209 1.107231 4.979325 2.182240 6.292796 4.771714 6.332461 6.872285 2.169279 2.516846 1.780425 0.000000 4.976428 6.770701 2.176080 2.724462 2.173300 3.457274 4.285912 1.091005 2.754786 3.917700 4.746430 2.177398 3.421230 4.924639 3.730549 4.818280 4.818701 0.000000 2.913190 9.781092 6.429896 4.614281 3.442388 2.174754 7.025230 3.921105 5.931750 1.094422 2.739584 3.440709 2.172937 8.392439 4.658980 7.054581 7.054673 5.012075 0.000000 5.219545 8.525325 6.255649 3.968905 3.482364 2.169663 5.981292 4.643835 5.350511 2.621604 1.101696 4.864733 4.026735 7.490590 3.492428 5.816121 5.815837 5.607445 2.355465 0.000000 6.016350 7.055468 5.184004 2.893388 2.920743 2.193224 4.593418 4.258030 4.154738 3.281456 1.108729 4.903607 4.495511 6.095152 2.249982 4.232777 4.594199 5.015723 3.507998 1.775326 0.000000 6.016569 7.054930 5.183159 2.892913 2.920421 2.193181 4.592809 4.257741 4.153951 3.281637 1.108718 4.903488 4.495594 6.094476 2.249932 4.593900 4.232073 5.015319 3.508353 1.775333 1.792757 0.000000 2.935681 9.263972 4.689522 4.662224 3.445407 3.946705 6.682217 2.176416 5.145888 3.444867 5.466843 1.093545 2.177089 7.433017 5.503886 7.107061 7.107485 2.514021 4.341846 5.935843 5.978248 5.978114 0.000000 9.612901 2.434225 2.774225 4.119773 5.284184 6.512054 2.198173 5.543937 2.820452 7.703761 6.813686 6.914809 7.862997 1.097751 4.464790 3.101497 2.532940 4.883841 8.651094 7.905970 6.676044 6.429184 7.367775 0.000000 9.612675 2.434224 2.774305 4.119673 5.284057 6.512031 2.198190 5.543668 2.820553 7.703678 6.813829 6.914533 7.862802 1.097752 4.464609 2.532936 3.101505 4.883488 8.651064 7.906211 6.430070 6.675484 7.367429 1.799308 0.000000 C10H11Cl2NO 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 0 221.01909999999992 AuxInfo=1/0/N:11,12,8,7,14,10,6,13,5,9,2,1,4,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s6;s6;s8;s1s10s12;s2s7;s4;s7;s7;s8;s10;s11;s11;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7554798 0.1620810 0.1488048 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= 32203 LenC2= 5646 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.35D-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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.66297197635 -1436.55900376279 0.103968213554 -1436.81433334597 -0.255329583178 -1436.79506339037 0.019269955599 -1436.91219375954 -0.117130369168 -1436.93705748398 -0.024863724441 -1436.93820546289 -0.001147978906 -1436.93861443413 -0.000408971244 -1436.93862702285 -0.000012588715 -1436.93862815038 -0.000001127529 -1436.93873889155 -0.000110741171 -1436.93873901188 -0.000000120338 -1436.93873880964 0.000000202242 -1436.93873907485 -0.000000265205 -1436.93873908109 -0.000000006246 -1436.93873908131 -0.000000000215 -1436.93873908131 -0.000000000006 -1436.93873908134 -0.000000000024 -1436.93873908 18 1.431789860916e+03 -5.354934520727e+03 1.503584314487e+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= 9.08D-15 1.28D-09 XBig12= 4.08D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 9.27D+01 2.18D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 5.24D-01 1.44D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 6.43D-04 2.81D-03. 57 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 7.53D-08 2.85D-05. 11 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 9.58D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.81D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.715 -7.090 132.914 -0.003 -0.002 65.189 366.706 -7.933 273.018 -0.009 -0.012 100.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.500S 2017-12-15T20:39:40.000+01:00 -100.70397 -100.69146 -18.76066 -14.06341 -10.02951 -9.97069 -9.96934 -9.96435 -9.94205 -9.93858 -9.92695 -9.92404 -9.92349 -9.91771 -9.18297 -9.17020 -7.00871 -6.99591 -6.99499 -6.99470 -6.98236 -6.98215 -0.97352 -0.88549 -0.81287 -0.78251 -0.76806 -0.72162 -0.71285 -0.67615 -0.64988 -0.60578 -0.57582 -0.54979 -0.53478 -0.50470 -0.46243 -0.45511 -0.43769 -0.43059 -0.41026 -0.40430 -0.39122 -0.38820 -0.38601 -0.37357 -0.36954 -0.35436 -0.34902 -0.33886 -0.33742 -0.32869 -0.30574 -0.27041 -0.26659 -0.26103 -0.25615 -0.24078 -0.22547 -0.20652 -0.06997 -0.05394 -0.02941 -0.02131 -0.01687 0.02315 0.07728 0.08455 0.08550 0.09414 0.10910 0.12667 0.13256 0.13427 0.14445 0.14796 0.15352 0.15373 0.16481 0.17759 0.18968 0.20585 0.22126 0.22270 0.23439 0.24169 0.25355 0.26458 0.27053 0.28572 0.28775 0.29322 0.30723 0.31602 0.33004 0.33680 0.34877 0.35404 0.36217 0.36569 0.37407 0.37719 0.38014 0.39275 0.40412 0.40977 0.42040 0.43447 0.46764 0.48306 0.49211 0.49770 0.51282 0.51513 0.54585 0.57130 0.59985 0.60815 0.61093 0.63893 0.65165 0.67286 0.68849 0.70366 0.71711 0.72545 0.76197 0.76945 0.77910 0.81182 0.83491 0.84588 0.87960 0.89618 0.91252 0.91763 0.96638 0.99344 0.99699 1.02789 1.03637 1.03808 1.05263 1.06522 1.08021 1.09750 1.11902 1.13661 1.19950 1.25299 1.29283 1.32176 1.35797 1.41642 1.44576 1.68954 5.87449 5.89862 5.90549 5.90693 5.90901 5.92200 8.68299 8.81173 22.27254 22.40619 22.50962 22.52383 22.56941 22.60761 22.61941 22.64207 22.69076 22.76939 31.48454 41.53210 217.56134 217.71399 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 Cl O N C C C C C C C C C C H H H H H H H H H H H -0.063323 -0.071581 -0.254646 -0.457225 0.314402 0.299480 -0.507619 -0.329243 0.214315 -0.364182 -0.842480 -0.229449 -0.111185 -0.559424 0.338567 0.256319 0.256322 0.312908 0.258032 0.252429 0.232071 0.232079 0.257120 0.283160 0.283152 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 Cl Cl O N C C C C C C C C C C -0.063323 -0.071581 -0.254646 -0.118658 0.314402 0.299480 0.005023 -0.016334 0.214315 -0.106149 -0.125902 0.027672 -0.111185 0.006888 0.00000 -1.21925679e-03 1.45238852e+00 -3.37239579e-04 2.27714885e+02 -7.08979858e+00 1.32914137e+02 -3.03606534e-03 -2.43000794e-03 6.51886528e+01 -42.0957 -5.7075 -2.8250 -0.0020 0.0013 0.0019 3.6649 28.0805 56.2472 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 -41.9635 28.0743 56.2333 61.7253 84.2324 149.7446 158.1821 181.4306 204.9229 206.0105 234.3196 296.7155 316.4600 349.7471 407.5872 445.3062 452.6679 525.6547 540.2139 573.1341 605.6669 636.9085 664.0128 721.9638 740.2243 786.6284 795.1862 842.3204 856.9096 871.9175 932.1274 978.9729 987.7848 989.6678 1041.3911 1077.2342 1089.8365 1116.4031 1121.8574 1169.5339 1194.4970 1248.7643 1264.7327 1273.8124 1289.1255 1326.8905 1371.2213 1397.7811 1400.6238 1445.4283 1454.6478 1459.3773 1481.8177 1485.0729 1511.0156 1588.4434 1610.2821 1621.5126 2958.6295 2991.1179 3028.4010 3047.2033 3086.0211 3094.2633 3154.9626 3167.9579 3171.2066 3195.8366 3530.4485 1.9508 12.5184 6.0235 9.9632 4.3408 3.4824 10.6534 2.0027 1.4499 7.8806 4.3288 9.3840 6.1002 4.9365 5.7380 3.0330 4.1632 5.2560 3.2028 2.7371 7.7991 1.2332 7.3198 3.8700 5.1417 1.2732 4.7364 1.3668 6.2283 1.3393 6.1313 1.3178 1.5406 1.5445 1.5153 4.0831 2.0178 2.0024 1.1618 2.0344 1.7834 1.3542 1.4975 1.1493 2.0618 1.6117 6.4327 1.2688 3.7862 1.3695 1.3665 1.0955 1.0442 1.5378 1.9327 6.5256 7.1641 4.0769 1.0401 1.0595 1.0980 1.1012 1.0573 1.0948 1.0928 1.0913 1.1117 1.0954 1.0757 0.0020 0.0058 0.0112 0.0224 0.0181 0.0460 0.1571 0.0388 0.0359 0.1971 0.1400 0.4868 0.3599 0.3558 0.5616 0.3544 0.5026 0.8557 0.5507 0.5297 1.6856 0.2947 1.9015 1.1885 1.6599 0.4642 1.7646 0.5714 2.6946 0.5999 3.1387 0.7441 0.8856 0.8913 0.9682 2.7917 1.4121 1.4705 0.8615 1.6395 1.4993 1.2442 1.4113 1.0987 2.0187 1.6719 7.1262 1.4606 4.3762 1.6858 1.7037 1.3747 1.3508 1.9982 2.5999 9.7009 10.9450 6.3157 5.3642 5.5847 5.9331 6.0243 5.9327 6.1759 6.4086 6.4529 6.5870 6.5919 7.8993 0.7576 0.3832 4.2611 1.0134 7.9222 0.3364 5.5551 3.0959 0.2010 2.9602 2.6188 4.9529 13.2926 0.5618 11.3699 9.2441 6.4620 0.3749 14.1005 3.3648 14.2846 52.9876 59.2986 4.3892 19.8607 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