Gaussian 09 GINC-KIMIK2029 CBGUSER 000221797 EM64L-G09RevD.01 1-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:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29886.inp" -scrdir="/scratch/" chk=000221797.chk nprocshared=4 mem=7GB #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 000221797 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 5 6 6 6 7 7 7 9 9 9 10 11 11 12 12 13 13 10 14 8 5 8 19 6 15 16 9 17 18 8 10 11 20 21 22 12 13 23 14 24 14 25 1.7214 1.7212 1.2203 1.4837 1.3878 1.0137 1.5363 1.1187 1.113 1.5253 1.1094 1.109 1.5035 1.3989 1.4041 1.0964 1.0971 1.0953 1.3973 1.3965 1.0944 1.3968 1.0916 1.3985 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 6 6 15 5 5 5 9 9 17 8 8 10 3 3 4 6 6 6 20 20 21 1 1 7 7 7 13 10 10 14 11 11 14 2 2 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 19 19 6 15 16 15 16 16 9 17 18 17 18 18 10 11 11 4 7 7 20 21 22 21 22 22 7 12 12 13 23 23 14 24 24 14 25 25 12 13 13 121.0696 116.6989 122.1894 111.5117 108.8811 108.7095 109.996 110.836 106.7679 113.0205 108.545 109.8953 109.643 110.0262 105.4199 122.9635 117.9938 118.9817 122.1811 122.5738 115.2264 111.7696 111.0122 112.0021 107.1953 107.5253 107.0746 119.7795 118.4019 121.8184 120.4828 119.3457 120.1683 117.6918 121.1049 121.2023 118.8823 120.5692 120.5465 118.7983 119.068 122.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 19 19 19 5 5 19 19 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 7 7 23 23 10 10 24 24 11 11 25 25 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 3 7 3 7 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 3 4 3 4 1 12 1 12 13 23 13 23 14 24 14 24 14 25 14 25 2 13 2 13 2 12 2 12 118.9579 -2.5933 -118.553 -58.731 179.7178 63.7582 0.4228 -178.0421 177.983 -0.4819 74.3148 -163.829 -49.0157 -164.783 -42.9268 71.8865 -46.9448 74.9114 -170.2754 56.8137 176.4442 -63.9226 -64.4233 55.2072 174.8403 -179.9281 -60.2976 59.3355 123.7545 -57.7872 -53.3734 125.0849 1.8578 -177.9483 178.9586 -0.8474 178.4063 -0.9553 1.1609 -178.2007 -179.7314 -0.0743 0.0773 179.7343 -0.7052 179.8129 178.6512 -0.8307 -179.7092 0.4004 0.6342 -179.2563 -179.9793 -0.0891 -0.4972 179.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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= 5789 LenP2D= 18708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.91D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00158 0.00312 0.00436 0.01041 0.01675 0.01811 0.02072 0.02094 0.02122 0.02127 0.02135 0.02151 0.02214 0.02375 0.03509 0.04115 0.04613 0.04803 0.05347 0.05522 0.05565 0.08463 0.09521 0.12174 0.12684 0.15078 0.15275 0.15883 0.16002 0.16005 0.16019 0.16035 0.18235 0.21382 0.22002 0.22214 0.22484 0.23878 0.24673 0.24948 0.25025 0.26838 0.27735 0.29080 0.29933 0.31368 0.32010 0.32315 0.32681 0.32747 0.34043 0.34139 0.34149 0.34279 0.34420 0.34617 0.34700 0.35628 0.40922 0.41870 0.44755 0.45171 0.45467 0.46000 0.48302 0.50162 0.88040 0.93693 RFO step: Lambda=-3.17361624D-09. 1 2 0.00061839 0.00000015 0.00000010 0.00000003 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 D54 D55 D56 3.48854 3.43199 2.40920 2.78835 2.60000 1.93077 2.92693 2.08546 2.09108 2.91641 2.09403 2.08996 2.88266 2.68007 2.69310 2.09224 2.08769 2.08980 2.66472 2.65582 2.06915 2.65735 2.06418 2.66152 2.06550 2.11554 2.07400 2.09068 1.97437 1.87551 1.88196 1.91284 1.92106 1.89604 1.98095 1.87987 1.89296 1.91747 1.92526 1.86308 2.27207 1.98814 2.02279 2.12531 2.08253 2.07470 1.94173 1.93761 1.94075 1.87881 1.88572 1.87647 2.15139 1.98472 2.14692 2.14622 2.02323 2.11364 2.06431 2.10592 2.11296 2.06497 2.11035 2.10787 2.07188 2.09020 2.12109 1.54444 -0.56926 -2.61020 -1.51426 2.65523 0.61429 0.05097 -3.12959 3.10888 -0.07168 1.08661 -3.06982 -1.05955 -3.10412 -0.97736 1.03290 -1.01988 1.10688 3.11715 1.02955 3.12153 -1.07329 -1.07613 1.01585 3.10422 -3.12535 -1.03337 1.05500 -2.88956 0.29003 0.23053 -2.87307 0.00415 3.12504 -3.11558 0.00531 -3.13503 -0.00871 -0.01170 3.11462 3.12835 -0.01143 0.00567 -3.13412 0.00679 -3.13748 -3.11876 0.02016 3.13684 -0.01108 -0.00657 3.12870 3.14030 0.00510 0.00138 -3.13382 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00007 0.00008 0.00008 0.00018 0.00018 0.00018 0.00005 -0.00004 -0.00005 -0.00014 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00011 -0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 0.00048 0.00057 0.00046 0.00055 0.00011 0.00002 0.00013 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00010 -0.00006 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00023 0.00025 0.00026 0.00032 0.00033 0.00034 0.00007 0.00004 -0.00002 -0.00005 0.00015 0.00013 0.00014 0.00010 0.00008 0.00009 0.00009 0.00007 0.00008 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00008 -0.00005 -0.00001 0.00002 0.00005 0.00014 -0.00002 0.00006 -0.00012 -0.00006 -0.00006 0.00000 0.00007 0.00001 0.00000 -0.00006 -0.00001 0.00005 -0.00007 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00006 0.00008 -0.00001 0.00002 -0.00002 0.00009 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00031 0.00033 0.00033 0.00049 0.00051 0.00052 0.00012 0.00000 -0.00007 -0.00019 0.00008 0.00006 0.00006 0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00014 -0.00015 -0.00016 -0.00013 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 0.00040 0.00052 0.00046 0.00057 0.00016 0.00015 0.00011 0.00010 -0.00014 -0.00009 -0.00009 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00005 -0.00008 -0.00002 -0.00005 0.00006 0.00009 0.00000 0.00004 3.48852 3.43209 2.40917 2.78835 2.60002 1.93076 2.92694 2.08544 2.09109 2.91640 2.09404 2.08997 2.88265 2.68009 2.69309 2.09225 2.08769 2.08980 2.66472 2.65584 2.06915 2.65735 2.06417 2.66150 2.06550 2.11555 2.07397 2.09069 1.97439 1.87547 1.88200 1.91283 1.92105 1.89603 1.98097 1.87985 1.89298 1.91745 1.92525 1.86308 2.27206 1.98816 2.02279 2.12531 2.08254 2.07468 1.94175 1.93758 1.94077 1.87881 1.88571 1.87647 2.15137 1.98473 2.14692 2.14622 2.02324 2.11363 2.06428 2.10594 2.11297 2.06494 2.11035 2.10789 2.07185 2.09018 2.12113 1.54475 -0.56893 -2.60987 -1.51377 2.65574 0.61481 0.05108 -3.12959 3.10881 -0.07187 1.08669 -3.06976 -1.05949 -3.10408 -0.97734 1.03293 -1.01986 1.10688 3.11715 1.02941 3.12137 -1.07344 -1.07626 1.01571 3.10407 -3.12546 -1.03349 1.05488 -2.88916 0.29054 0.23098 -2.87250 0.00432 3.12519 -3.11548 0.00540 -3.13516 -0.00879 -0.01179 3.11458 3.12833 -0.01149 0.00565 -3.13416 0.00679 -3.13743 -3.11882 0.02016 3.13679 -0.01116 -0.00659 3.12864 3.14036 0.00519 0.00138 -3.13378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003258 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.853866e-09 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 5 6 6 6 7 7 7 9 9 9 10 11 11 12 12 13 13 10 14 8 5 8 19 6 15 16 9 17 18 8 10 11 20 21 22 12 13 23 14 24 14 25 1.8461 1.8161 1.2749 1.4755 1.3759 1.0217 1.5489 1.1036 1.1066 1.5433 1.1081 1.106 1.5254 1.4182 1.4251 1.1072 1.1048 1.1059 1.4101 1.4054 1.0949 1.4062 1.0923 1.4084 1.093 -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 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 8 4 4 4 6 6 15 5 5 5 9 9 17 8 8 10 3 3 4 6 6 6 20 20 21 1 1 7 7 7 13 10 10 14 11 11 14 2 2 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 8 19 19 19 5 5 19 19 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 7 7 23 23 10 10 24 24 11 11 25 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 15 16 6 15 16 3 7 3 7 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 3 4 3 4 1 12 1 12 13 23 13 23 14 24 14 24 14 25 14 25 2 13 2 13 2 12 2 88.4899 -32.6162 -149.5536 -86.7606 152.1333 35.196 2.9201 -179.3124 178.1258 -4.1067 62.2581 -175.8877 -60.7078 -177.8531 -55.9989 59.181 -58.4346 63.4196 178.5995 58.9887 178.8503 -61.4949 -61.6578 58.2038 177.8586 -179.0692 -59.2076 60.4472 -165.5596 16.6172 13.2081 -164.615 0.2379 179.0517 -178.5099 0.304 -179.6238 -0.4989 -0.6704 178.4546 179.2413 -0.6552 0.3246 -179.5719 0.3888 -179.7643 -178.692 1.1549 179.7277 -0.6349 -0.3763 179.2612 179.9261 0.2924 0.079 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365090 0.000000 4.011813 6.711952 0.000000 3.073161 6.755105 2.284526 0.000000 4.228071 8.229733 2.813536 1.483696 0.000000 5.394591 8.930709 3.912615 2.496658 1.536315 0.000000 2.704063 4.505591 2.392724 2.442348 3.837702 4.750687 0.000000 3.081008 6.007787 1.220289 1.387809 2.500534 3.568868 1.503490 0.000000 5.536035 9.171489 5.093460 3.161285 2.553309 1.525256 5.374601 4.462638 0.000000 1.721363 3.975643 3.508873 3.088717 4.521700 5.523459 1.398900 2.550717 5.862041 0.000000 4.002481 3.987720 3.003854 3.533750 4.829344 5.504776 1.404115 2.492748 6.207461 2.414934 0.000000 2.683958 2.688886 4.717547 4.419450 5.879846 6.780227 2.443451 3.836476 7.012726 1.397289 2.816282 0.000000 4.511838 2.693992 4.342761 4.735783 6.115104 6.756621 2.431287 3.787805 7.298944 2.790525 1.396502 2.446420 0.000000 3.972037 1.721245 5.022742 5.068869 6.534351 7.289974 2.784361 4.286703 7.632807 2.391123 2.406813 1.396800 1.398518 0.000000 4.745314 8.560317 2.354446 2.127716 1.118728 2.187981 4.058091 2.565748 3.500120 4.912578 4.926559 6.282256 6.286906 6.840009 0.000000 4.139296 8.722182 3.551828 2.121231 1.113028 2.194434 4.442445 3.203170 2.730032 4.844425 5.602667 6.211118 6.819906 7.054370 1.791323 0.000000 6.308965 9.954720 4.460280 3.423608 2.162235 1.109422 5.674698 4.370160 2.166768 6.502633 6.391323 7.795439 7.694436 8.293065 2.398521 2.615394 0.000000 5.681707 8.538557 3.775892 2.673057 2.179360 1.108961 4.513465 3.462784 2.171330 5.468490 5.002613 6.631292 6.238572 6.933716 2.604553 3.105156 1.764899 0.000000 2.803405 6.476771 3.196637 1.013707 2.140207 2.789598 2.617264 2.110097 2.945335 2.922278 3.722311 4.134370 4.730662 4.874559 3.025447 2.521843 3.838849 2.982126 0.000000 5.583874 9.722327 5.551184 3.575836 2.806148 2.183804 5.897683 4.940608 1.096424 6.216749 6.890759 7.403527 7.977219 8.181590 3.750512 2.528106 2.553853 3.096438 3.347703 0.000000 6.570693 9.890376 5.948146 4.141064 3.505156 2.174838 6.244100 5.370488 1.097060 6.794166 6.935660 7.881556 7.996685 8.402331 4.329382 3.747457 2.484078 2.521815 3.918232 1.765469 0.000000 4.946125 8.315391 5.061633 2.926909 2.863799 2.185792 4.846478 4.212599 1.095253 5.193412 5.667211 6.229678 6.625189 6.851805 3.919817 3.088532 3.092847 2.529503 2.391065 1.767753 1.763155 0.000000 4.865675 4.857901 2.841017 3.743547 4.816339 5.340368 2.162271 2.672469 6.225104 3.405361 1.094399 3.910480 2.164261 3.403853 4.750908 5.729153 6.115204 4.689690 4.110767 6.997714 6.859553 5.822022 0.000000 2.839742 2.850047 5.625055 5.154143 6.576060 7.509092 3.433895 4.721321 7.594416 2.172523 3.907812 1.091574 3.436405 2.173102 7.046178 6.758516 8.534226 7.460504 4.760987 7.875610 8.481925 6.765614 5.001940 0.000000 5.602670 2.845880 5.070110 5.636100 6.953133 7.478548 3.422633 4.657794 8.063988 3.881402 2.165626 3.431062 1.090921 2.167203 7.061802 7.735632 8.378225 6.841320 5.664438 8.818303 8.676605 7.406189 2.501349 4.332759 0.000000 1.0216573 0.2463621 0.2308430 -9.98207 -9.97921 -9.93748 -9.93636 -9.93287 -9.93257 -9.92989 -9.90198 -9.89062 -9.20467 -9.20093 -7.03000 -7.02627 -7.01670 -7.01568 -7.01285 -7.01214 -0.97621 -0.86075 -0.84478 -0.83153 -0.77719 -0.71992 -0.70290 -0.68864 -0.63104 -0.58399 -0.57343 -0.54650 -0.53143 -0.50429 -0.46514 -0.45548 -0.43301 -0.42022 -0.41053 -0.40282 -0.39655 -0.38522 -0.37868 -0.36912 -0.35689 -0.34918 -0.34345 -0.33823 -0.31336 -0.30466 -0.30211 -0.29600 -0.29084 -0.28299 -0.24582 -0.23415 -0.21549 -0.21133 -0.06996 -0.06312 -0.01059 -0.00681 0.03470 0.05675 0.07667 0.09167 0.10080 0.11228 0.11766 0.12447 0.13154 0.14477 0.15171 0.15556 0.15808 0.17465 0.18041 0.18970 0.20122 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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|V|V|V|V|V|V|V -100.72320 -100.71973 -18.73779 -14.02362 -10.00609 -9.98207 -9.97921 -9.93748 -9.93636 -9.93287 -9.93257 -9.92989 -9.90198 -9.89062 -9.20467 -9.20093 -7.03000 -7.02627 -7.01670 -7.01568 -7.01285 -7.01214 -0.97621 -0.86075 -0.84478 -0.83153 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AuxInfo=1/0/N:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489886 0.000000 4.686158 6.787676 0.000000 3.107821 7.054826 2.316348 0.000000 4.385223 8.500160 2.818006 1.475533 0.000000 4.914379 9.214838 3.504726 2.524120 1.548864 0.000000 2.879495 4.665386 2.420120 2.499342 3.876285 4.670293 0.000000 3.435899 6.179723 1.274891 1.375858 2.484792 3.338737 1.525436 0.000000 4.479560 9.331320 4.602351 3.095873 2.585931 1.543296 5.109844 4.091070 0.000000 1.846053 4.088788 3.759701 3.124662 4.594097 5.301139 1.418235 2.670206 5.345090 0.000000 4.159922 4.095997 2.748070 3.719466 4.947568 5.738358 1.425128 2.473925 6.355094 2.409961 0.000000 2.736843 2.780179 4.891616 4.525188 5.997186 6.686859 2.485709 3.945300 6.669062 1.410110 2.810635 0.000000 4.652001 2.796646 4.146227 4.958483 6.272965 7.042345 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2.201440 5.675631 4.679239 1.107167 5.793672 6.992676 7.116086 8.137504 8.169076 3.846014 2.649303 2.552940 3.114911 3.324767 0.000000 5.306199 10.038277 5.328896 4.103082 3.542446 2.196634 5.941694 4.951772 1.104760 6.169109 7.121971 7.436995 8.258142 8.375940 4.361860 3.838003 2.526059 2.538150 4.186709 1.785486 0.000000 3.524308 8.402829 4.423309 2.812813 2.870579 2.199750 4.438940 3.698140 1.105877 4.473335 5.734320 5.733028 6.780011 6.757870 3.876238 3.215411 3.110890 2.549298 2.637274 1.790885 1.782916 0.000000 5.018934 4.978510 2.294233 3.905679 4.890825 5.668807 2.143411 2.555191 6.521211 3.387624 1.094946 3.904912 2.182633 3.421288 4.615248 5.728455 6.474137 5.161094 4.459427 7.206163 7.251377 6.056096 0.000000 2.811685 2.917261 5.875522 5.223303 6.681300 7.312184 3.469653 4.844464 7.086878 2.180022 3.902909 1.092317 3.447804 2.180763 7.220450 7.051324 8.398596 7.214162 4.683699 7.448398 7.824610 6.085064 4.997033 0.000000 5.744415 2.939052 4.757501 5.882979 7.120318 7.886684 3.474540 4.651608 8.461462 3.904073 2.179038 3.446162 1.093017 2.180260 7.010689 7.855898 8.800986 7.388118 6.105371 9.119608 9.173890 7.766203 2.532625 4.351517 0.000000 1.1310094 0.2500942 0.2124809 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= 169 169 169 170 170 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5772 LenP2D= 18661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.29D-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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.57571383031 -1436.34041717197 0.235296658333 -1436.68586533775 -0.345448165773 -1436.74819577489 -0.062330437138 -1436.89010669355 -0.141910918665 -1436.90445644486 -0.014349751313 -1436.90693501639 -0.002478571524 -1436.90737986603 -0.000444849641 -1436.90741195896 -0.000032092932 -1436.90741294601 -0.000000987046 -1436.90763245434 -0.000219508331 -1436.90763233565 0.000000118684 -1436.90763253787 -0.000000202218 -1436.90763281859 -0.000000280720 -1436.90763285066 -0.000000032067 -1436.90763285202 -0.000000001359 -1436.90763285211 -0.000000000090 -1436.90763285215 -0.000000000044 -1436.90763285214 0.000000000008 -1436.90763285 19 1.432541705635e+03 -5.486867122937e+03 1.569032469116e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. 5.64819313e-01 -9.70049429e-01 -7.18098699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018400565 0.028297233 -0.037257647 -0.043866631 -0.012623162 -0.007959604 0.011960001 0.032743299 0.060434979 0.013021843 0.004387659 0.009755629 -0.002934606 0.007196972 0.005443469 0.005737147 0.000447884 0.007345186 0.008019093 -0.001079844 0.004332783 -0.004607947 -0.029899154 -0.054202121 0.003343663 -0.004777966 -0.002379810 -0.014576094 -0.017589171 0.017783390 0.001645988 -0.001527743 0.007596446 -0.002352551 0.001493012 -0.003198479 -0.001192244 -0.004331028 0.008361619 0.022991077 0.006655585 0.003591988 -0.006851168 -0.005542919 -0.007830445 0.000853373 -0.002450985 0.001323473 -0.000153431 0.000893081 -0.001760094 -0.001176497 0.002378022 -0.000316150 -0.005424479 -0.002051037 -0.004130423 0.002591916 0.004877772 -0.003421335 0.002592038 -0.004774158 -0.000030768 -0.006703406 -0.002714883 -0.003088822 0.000581084 0.000759887 -0.000331589 -0.000407983 0.000305846 -0.000656026 -0.001490751 -0.001074202 0.000594350 0.060434979 0.014570753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1436.92728629975 -1436.92730063651 -0.000014336754 -1436.92730050824 0.000000128264 -1436.92730068697 -0.000000178728 -1436.92730071769 -0.000000030716 -1436.92730072279 -0.000000005101 -1436.92730072307 -0.000000000284 -1436.92730072303 0.000000000037 -1436.92730072301 0.000000000025 -1436.92730072 9 1.431745217710e+03 -5.460493343175e+03 1.556240525900e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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 V V V V V V V -100.734725 -100.721362 -18.736828 -14.031303 -10.013239 -10.001394 -9.992635 -9.954735 -9.948379 -9.939525 -9.936120 -9.935416 -9.898167 -9.887323 -9.213800 -9.200342 -7.039259 -7.026219 -7.026081 -7.025584 -7.012390 -7.011873 -0.951891 -0.851272 -0.841747 -0.810312 -0.773138 -0.716133 -0.704160 -0.693698 -0.632679 -0.581461 -0.578174 -0.553226 -0.524757 -0.508051 -0.461292 -0.453786 -0.432565 -0.419760 -0.410527 -0.401337 -0.392509 -0.387896 -0.370362 -0.361627 -0.353568 -0.347167 -0.341823 -0.331630 -0.311005 -0.308331 -0.297641 -0.296126 -0.292551 -0.285486 -0.252250 -0.241022 -0.221112 -0.212789 -0.090428 -0.071152 -0.059551 -0.017174 -0.004944 0.072308 0.079651 0.093660 0.105238 0.109643 0.116452 0.122604 0.131220 0.141613 0.151158 0.155898 0.161497 0.178357 0.186826 0.193036 0.199942 0.202636 0.219537 0.231864 0.245828 0.250625 0.265088 0.270898 0.272055 0.284910 0.292556 0.295647 0.304595 0.312563 0.326475 0.328814 0.338844 0.342331 0.354432 0.371609 0.372442 0.373360 0.386352 0.395857 0.401582 0.409431 0.415204 0.437344 0.450616 0.463710 0.485593 0.502277 0.505838 0.514997 0.537676 0.550022 0.585217 0.597838 0.617793 0.628128 0.646355 0.666512 0.676900 0.688995 0.715738 0.736330 0.741704 0.770948 0.787380 0.814630 0.844138 0.877569 0.894723 0.903525 0.924583 0.941092 0.959209 0.978982 0.993754 0.998058 1.033587 1.066489 1.084005 1.092607 1.111848 1.119268 1.126133 1.140992 1.174771 1.220467 1.247163 1.268629 1.324996 1.407191 1.465661 1.706880 5.849813 5.861198 5.880325 5.889131 5.891743 5.938439 8.769253 8.844927 22.232082 22.467755 22.495044 22.545048 22.556815 22.601977 22.642329 22.647524 22.661781 22.749383 31.496473 41.561930 217.666611 217.756672 137.016801 137.016876 29.117685 22.045103 15.957329 15.956042 15.956447 15.954056 15.953795 15.954422 15.954127 15.959032 15.958634 15.957868 21.398063 21.398132 20.479578 20.478947 20.496453 20.497731 20.497594 20.497827 2.423412 2.092773 1.906157 2.591001 2.413670 1.694012 1.795114 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-0.84737 1.59876 -0.48642 0.38839 -1.31725 0.19139 -0.44639 -0.80608 -0.28389 0.27924 -0.94562 0.04548 0.08660 0.06303 -0.58784 -0.34667 -0.01865 0.53079 0.98191 2.17094 -2.03692 -0.74602 0.17486 -0.64991 -0.20165 -0.12021 -0.08240 -0.10386 -0.69057 0.46332 0.37395 1.44493 -0.65018 -0.07848 -0.07596 0.13139 0.01608 0.52082 -0.49557 -1.50116 -0.09873 1.13754 -0.82850 -1.47925 0.77620 0.19121 0.39040 0.24080 0.45499 -0.96352 -0.18043 -1.13572 -2.88839 0.52238 -0.49854 0.28400 2.73551 -0.94788 0.46706 -0.00122 0.00085 -0.07723 -0.04846 0.03777 -0.02220 -0.23481 0.12409 -0.06366 -0.12139 -0.00296 -0.07622 -0.09992 0.00501 -0.00603 -0.00279 0.00776 0.07901 0.01409 0.01555 -0.04740 0.02680 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 0.74384 1.22400 0.97492 1.00976 1.08898 0.93848 1.79711 1.80239 1.78785 0.22754 0.22774 0.22854 0.85296 0.91430 0.73255 0.84516 0.97477 0.69315 0.74384 1.22401 0.97471 1.01022 1.09072 0.92783 1.78224 1.80219 1.80297 0.22881 0.22780 0.22713 0.66335 0.91134 0.92793 0.56466 0.96910 0.95330 1.13251 0.85920 0.97087 0.86395 1.28557 1.05688 1.03550 0.44577 0.39019 0.24633 1.15917 0.83112 0.82541 0.71587 0.96553 1.13451 1.00875 0.13239 0.43192 0.16612 1.17433 0.81427 0.73466 0.62316 0.75534 0.91057 0.96354 0.05583 0.13457 0.20372 1.17431 0.81430 0.72746 0.60299 0.90304 0.87617 0.87382 0.15742 0.12806 0.09115 1.17435 0.81387 0.75160 0.47804 0.90762 0.80117 0.89341 -0.03213 0.21894 -0.35149 1.17451 0.81403 0.78691 0.23521 0.88569 0.76282 0.84667 0.07581 0.15690 0.07066 1.17426 0.81441 0.72490 0.68026 0.92096 0.91532 0.86684 0.23836 0.21812 0.13242 1.17451 0.81380 0.74199 0.74361 0.87451 0.83518 0.80919 0.07084 0.25582 -0.07956 1.17441 0.81399 0.75863 0.56512 0.91537 0.73013 0.95566 0.00771 0.21335 0.17929 1.17435 0.81405 0.75259 0.50767 0.88770 0.79191 0.94918 -0.03371 0.21288 0.15386 1.17437 0.81409 0.75295 0.52683 0.93076 0.77381 0.91849 0.06591 0.22733 0.04124 1.17452 0.81397 0.75483 0.63336 0.76330 0.81599 0.95085 -0.04225 0.24449 -0.02014 0.50949 0.23548 0.51446 0.27920 0.51274 0.28220 0.51200 0.25201 0.48861 0.20586 0.51056 0.28561 0.51073 0.26386 0.51040 0.26979 0.50402 0.20098 0.50653 0.20920 0.51000 0.22459 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 -0.064038 -0.032150 -0.286772 -0.370798 -0.370003 -0.348711 0.344613 0.190783 -0.685849 -0.239894 -0.313661 -0.210469 -0.225775 -0.088933 0.255024 0.206332 0.205053 0.235995 0.305537 0.203821 0.225412 0.219805 0.295003 0.284270 0.265407 0.00000 3.44976994e-01 3.42486040e-01 -7.04036748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8768 0.8705 -1.7895 2.1746 -91.9003 -98.3773 -98.7644 2.0778 -6.6219 0.2549 4.4470 -2.0299 -2.4171 2.0778 -6.6219 0.2549 118.8144 102.9463 58.5934 26.9438 39.0710 22.1373 -5.8736 36.6357 20.8021 2.8985 -5062.5807 -307.1903 -1096.5187 -71.9870 12.1206 -80.3051 -29.6247 -4.5158 -30.2650 -901.3693 -995.1952 -238.7387 -15.6244 6.1620 -0.7268 0 -1436.9273007 3.323E-9 6.787E-6 3.3062412,-1.5092166,-1.7970246,1.5448062,-4.9232517,0.1895207 C01 [X(C10H11Cl2N1O1)] 0.344977 0.342486 -0.7040367 @ -0.000005867 -0.000002867 -0.000000816 -0.000020946 -0.000000919 -0.000005383 -0.000002624 0.000006245 -0.000015438 -0.000000758 0.000006044 0.000001069 -0.000003836 0.000003897 0.000003519 0.000000928 -0.000004353 -0.000002483 -0.000000166 -0.000000988 0.000008314 0.000003676 -0.000007750 0.000020371 -0.000001276 -0.000000028 0.000004891 -0.000002472 0.000000291 -0.000004914 0.000002546 -0.000000823 -0.000007706 -0.000002988 -0.000000892 -0.000008540 -0.000015198 -0.000002689 -0.000005533 0.000034385 0.000006172 0.000014979 0.000000185 -0.000001231 -0.000004504 0.000003044 0.000000221 0.000000252 0.000001575 -0.000000910 0.000000553 -0.000000260 -0.000001015 0.000000204 0.000004291 -0.000000854 0.000001178 0.000000036 0.000000013 -0.000001785 0.000000652 0.000000141 0.000001715 0.000001089 0.000000035 -0.000000768 0.000002288 0.000000797 0.000000158 0.000000123 0.000000408 0.000000632 0.000001570 0.000001056 0.000000036 221.01909999999992 AuxInfo=1/0/N:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000221797 EM64L-G09RevD.01 1-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:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17846.inp" -scrdir="/scratch/" chk=000221797-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221797 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| 0.000050 0.000016 0.035797 0.011686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.422558e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.5802732492 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:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489886 0.000000 4.686158 6.787677 0.000000 3.107820 7.054826 2.316347 0.000000 4.385223 8.500160 2.818007 1.475533 0.000000 4.914378 9.214837 3.504726 2.524120 1.548864 0.000000 2.879495 4.665386 2.420120 2.499342 3.876285 4.670293 0.000000 3.435899 6.179723 1.274891 1.375858 2.484793 3.338737 1.525436 0.000000 4.479560 9.331321 4.602352 3.095874 2.585930 1.543296 5.109845 4.091070 0.000000 1.846054 4.088788 3.759701 3.124661 4.594097 5.301139 1.418234 2.670206 5.345091 0.000000 4.159923 4.095997 2.748070 3.719466 4.947568 5.738357 1.425129 2.473924 6.355095 2.409961 0.000000 2.736844 2.780178 4.891617 4.525188 5.997187 6.686859 2.485708 3.945300 6.669063 1.410110 2.810635 0.000000 4.652001 2.796647 4.146227 4.958482 6.272965 7.042345 2.487169 3.809132 7.516027 2.811057 1.405399 2.456105 0.000000 4.064664 1.816133 5.021246 5.260497 6.694594 7.429170 2.849306 4.364617 7.629854 2.417543 2.415874 1.406208 1.408418 0.000000 5.190541 8.726875 2.462337 2.090969 1.103577 2.182544 4.091893 2.598925 3.528156 5.066645 4.903181 6.421414 6.285982 6.917405 0.000000 4.595083 9.049116 3.794312 2.097964 1.106554 2.190817 4.561467 3.319461 2.831078 5.086706 5.705317 6.471491 6.972455 7.278007 1.795207 0.000000 5.967022 10.263380 4.213268 3.448386 2.161252 1.108115 5.665431 4.250312 2.184442 6.365912 6.659805 7.759463 8.003796 8.465556 2.461227 2.519090 0.000000 5.094892 8.877781 3.045672 2.773424 2.169530 1.105961 4.421570 3.131441 2.188548 5.189083 5.320550 6.511494 6.616963 7.111241 2.492603 3.090883 1.776887 0.000000 2.281513 6.842687 3.226241 1.021718 2.162202 3.053587 2.659332 2.081725 3.139516 2.787606 4.035033 4.160628 5.093716 5.119962 2.976968 2.385835 4.009359 3.449306 0.000000 4.692213 9.854087 5.293403 3.470803 2.852560 2.201440 5.675631 4.679239 1.107167 5.793672 6.992675 7.116086 8.137503 8.169076 3.846014 2.649303 2.552940 3.114911 3.324766 0.000000 5.306199 10.038277 5.328896 4.103082 3.542445 2.196634 5.941694 4.951773 1.104760 6.169109 7.121971 7.436995 8.258141 8.375940 4.361861 3.838003 2.526059 2.538150 4.186708 1.785486 0.000000 3.524308 8.402829 4.423310 2.812814 2.870579 2.199749 4.438940 3.698140 1.105877 4.473335 5.734320 5.733028 6.780011 6.757871 3.876238 3.215411 3.110890 2.549298 2.637274 1.790884 1.782916 0.000000 5.018934 4.978511 2.294232 3.905678 4.890824 5.668806 2.143411 2.555190 6.521211 3.387624 1.094946 3.904912 2.182633 3.421288 4.615247 5.728454 6.474137 5.161094 4.459427 7.206162 7.251377 6.056096 0.000000 2.811685 2.917261 5.875523 5.223304 6.681300 7.312184 3.469653 4.844464 7.086879 2.180022 3.902910 1.092318 3.447804 2.180763 7.220450 7.051324 8.398597 7.214162 4.683700 7.448398 7.824610 6.085064 4.997033 0.000000 5.744416 2.939052 4.757502 5.882979 7.120318 7.886684 3.474540 4.651608 8.461462 3.904073 2.179038 3.446161 1.093017 2.180260 7.010689 7.855898 8.800987 7.388119 6.105371 9.119607 9.173889 7.766203 2.532625 4.351517 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:9,6,13,11,5,12,14,7,10,8,2,1,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s1s7;s7;s10;s11;s2s12s13;s5;s5;s6;s6;s4;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1310093 0.2500942 0.2124809 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= 5772 LenP2D= 18661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.29D-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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.59908733322 -1435.87307415529 0.726013177924 -1436.58815693026 -0.715082774971 -1436.91258978723 -0.324432856971 -1436.92271193676 -0.010122149527 -1436.92582895628 -0.003117019514 -1436.92668959374 -0.000860637463 -1436.92692385664 -0.000234262903 -1436.92711861024 -0.000194753602 -1436.92720354806 -0.000084937822 -1436.92721958052 -0.000016032458 -1436.92730723073 -0.000087650206 -1436.92730595693 0.000001273799 -1436.92730754534 -0.000001588413 -1436.92730749789 0.000000047449 -1436.92730759676 -0.000000098864 -1436.92730760048 -0.000000003726 -1436.92730760065 -0.000000000162 -1436.92730760067 -0.000000000021 -1436.92730760 19 1.431745177384e+03 -5.460493166089e+03 1.556240407855e+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= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 3.71D+02 1.19D+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= 1.07D+02 2.49D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 7.18D-01 1.26D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 7.15D-04 3.82D-03. 54 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 1.60D-07 2.92D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 2.17D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 3.58D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.256 -4.143 138.857 9.078 -3.977 71.100 345.284 -7.217 300.994 24.193 -23.064 110.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100S Fri Dec 1 13:18:47 2017 -100.73473 -100.72136 -18.73682 -14.03131 -10.01324 -10.00140 -9.99263 -9.95474 -9.94838 -9.93953 -9.93612 -9.93542 -9.89817 -9.88732 -9.21380 -9.20034 -7.03926 -7.02622 -7.02609 -7.02559 -7.01239 -7.01187 -0.95189 -0.85127 -0.84175 -0.81031 -0.77314 -0.71613 -0.70416 -0.69370 -0.63268 -0.58146 -0.57817 -0.55323 -0.52476 -0.50805 -0.46129 -0.45379 -0.43257 -0.41976 -0.41053 -0.40134 -0.39251 -0.38790 -0.37036 -0.36163 -0.35357 -0.34717 -0.34182 -0.33163 -0.31101 -0.30833 -0.29764 -0.29613 -0.29255 -0.28549 -0.25225 -0.24102 -0.22111 -0.21279 -0.09043 -0.07115 -0.05955 -0.01717 -0.00495 0.07231 0.07965 0.09366 0.10524 0.10964 0.11645 0.12260 0.13122 0.14161 0.15116 0.15590 0.16150 0.17836 0.18683 0.19303 0.19994 0.20263 0.21953 0.23186 0.24581 0.25061 0.26508 0.27090 0.27205 0.28491 0.29255 0.29565 0.30459 0.31256 0.32648 0.32882 0.33884 0.34232 0.35441 0.37161 0.37244 0.37336 0.38636 0.39586 0.40159 0.40943 0.41520 0.43735 0.45062 0.46371 0.48559 0.50228 0.50584 0.51499 0.53768 0.55001 0.58522 0.59784 0.61779 0.62813 0.64636 0.66650 0.67690 0.68899 0.71574 0.73633 0.74171 0.77094 0.78739 0.81463 0.84414 0.87757 0.89472 0.90353 0.92458 0.94109 0.95920 0.97898 0.99375 0.99806 1.03359 1.06649 1.08401 1.09260 1.11185 1.11927 1.12613 1.14099 1.17477 1.22047 1.24716 1.26863 1.32499 1.40720 1.46565 1.70688 5.84980 5.86119 5.88032 5.88913 5.89175 5.93844 8.76925 8.84492 22.23208 22.46775 22.49504 22.54505 22.55681 22.60197 22.64233 22.64752 22.66178 22.74938 31.49647 41.56193 217.66661 217.75667 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 -0.064002 -0.032154 -0.286771 -0.370772 -0.369993 -0.348688 0.344635 0.190742 -0.685855 -0.239956 -0.313635 -0.210484 -0.225792 -0.088911 0.255015 0.206332 0.205045 0.235985 0.305541 0.203817 0.225411 0.219810 0.294996 0.284273 0.265409 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 -0.064002 -0.032154 -0.286771 -0.065231 0.091354 0.092343 0.344635 0.190742 -0.036817 -0.239956 -0.018639 0.073789 0.039618 -0.088911 0.00000 -3.63952977e-01 6.94602960e-01 -3.42213348e-01 2.11256253e+02 -4.14303111e+00 1.38856993e+02 9.07782593e+00 -3.97658525e+00 7.11002784e+01 -8.5414 -4.8118 0.0012 0.0021 0.0025 6.0500 15.9290 35.9895 47.8961 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 15.3929 35.9616 47.8554 80.2996 115.2114 149.8545 159.9725 199.9903 223.4018 238.3691 260.7320 289.1214 322.8150 368.6203 370.5942 433.9084 457.3218 509.4877 521.3251 541.2425 606.4364 650.9449 662.1706 721.9618 745.8046 763.5247 802.6181 848.9313 863.4332 863.4822 906.7743 975.5142 990.8311 1009.1592 1070.1739 1088.5665 1098.2976 1128.2160 1139.9676 1155.8897 1242.8397 1250.9728 1259.5489 1284.9738 1339.0490 1344.0263 1356.8869 1380.8043 1391.3518 1443.7431 1448.0110 1466.0953 1479.3255 1487.7441 1511.5988 1548.1821 1584.6547 1598.0051 2973.2061 2989.8828 3002.5459 3043.9899 3070.9880 3077.5888 3080.9140 3154.3171 3179.3321 3184.4462 3526.5149 5.1213 5.3437 4.3939 4.3437 2.1984 4.6411 5.9854 11.5762 2.0067 1.9943 5.6791 6.8635 3.9713 3.3054 8.7126 3.2500 3.3962 3.3307 6.4410 5.5424 1.2478 7.1171 4.0292 4.6301 4.1002 1.5636 2.9746 1.4467 1.8115 1.6849 1.8651 2.1578 1.3578 3.8481 2.6525 2.3689 2.1147 1.5957 1.8978 2.7622 1.4307 1.2382 1.8114 1.2981 1.4350 3.5036 1.2780 5.6367 1.2283 1.8269 1.3315 1.0740 1.0525 1.0620 1.7136 8.8070 7.6553 6.7620 1.0362 1.0618 1.0632 1.0980 1.0997 1.0996 1.1025 1.0892 1.0960 1.0939 1.0785 0.0007 0.0041 0.0059 0.0165 0.0172 0.0614 0.0902 0.2728 0.0590 0.0668 0.2275 0.3380 0.2438 0.2646 0.7050 0.3605 0.4185 0.5094 1.0314 0.9566 0.2704 1.7768 1.0409 1.4219 1.3437 0.5371 1.1290 0.6143 0.7957 0.7402 0.9035 1.2099 0.7854 2.3090 1.7898 1.6539 1.5029 1.1967 1.4531 2.1744 1.3021 1.1416 1.6931 1.2628 1.5160 3.7289 1.3863 6.3320 1.4010 2.2436 1.6448 1.3601 1.3571 1.3850 2.3070 12.4371 11.3262 10.1737 5.3971 5.5925 5.6475 5.9941 6.1105 6.1364 6.1660 6.3849 6.5271 6.5359 7.9022 0.8368 3.3193 2.5798 3.4643 1.1271 2.3767 0.1477 0.9892 0.8226 3.6104 2.7506 1.5079 1.1585 17.4790 5.7676 5.4033 13.1862 9.6964 9.8289 1.1569 111.0615 3.6589 7.4349 38.9254 3.9168 8.5810 55.3858 29.4193 29.8094 1.8337 12.1962 8.1018 2.2103 35.9564 6.5686 24.9330 3.2351 10.4072 4.5416 6.4354 5.9218 0.5728 60.5084 77.3047 2.8489 6.4856 1.7554 20.0047 22.5029 97.1444 18.8500 8.5309 15.2331 15.2853 243.6842 1.8597 122.6378 172.0459 29.7702 30.7286 42.4529 4.9515 52.7847 56.5691 26.1821 4.8701 2.5049 0.8445 67.1027 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 -0.05 -0.04 0.19 0.01 0.03 -0.11 0.02 -0.03 0.13 0.02 -0.07 0.00 0.02 -0.07 -0.01 -0.04 0.12 -0.08 0.01 -0.03 0.04 0.02 -0.04 0.07 -0.04 0.18 -0.30 -0.01 -0.02 0.08 0.03 -0.02 -0.03 -0.01 0.00 0.04 0.04 0.00 -0.08 0.01 0.01 -0.04 0.04 -0.11 0.15 0.06 -0.20 -0.11 -0.03 0.11 -0.08 -0.08 0.23 0.02 0.03 -0.08 -0.05 0.02 0.07 -0.41 -0.11 0.31 -0.36 -0.05 0.19 -0.28 0.05 -0.03 -0.05 -0.03 0.00 0.07 0.05 0.00 -0.14 0.03 0.04 0.06 0.02 -0.06 -0.12 -0.08 0.14 0.24 0.03 0.05 -0.10 0.04 0.04 -0.19 0.00 -0.16 -0.17 -0.01 0.05 0.09 -0.02 0.09 0.10 -0.04 -0.21 0.03 0.01 0.04 0.04 -0.04 0.03 0.11 0.02 0.01 -0.01 -0.03 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