Gaussian 09 GINC-KIMIK2069 CBGUSER 000280729 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000280729.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 000280729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 13 8 13 5 12 5 6 7 8 9 13 10 14 11 12 15 11 16 17 18 19 1.7126 1.2104 1.3887 1.327 1.4273 1.4355 1.428 1.4362 1.3757 1.4982 1.3736 1.0908 1.3734 1.4347 1.0943 1.4235 1.0914 1.0912 1.0991 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 4 4 4 9 4 4 10 1 1 5 6 6 12 7 7 11 8 8 10 3 3 9 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 6 7 7 4 8 8 9 13 13 10 14 14 5 11 11 12 15 15 11 16 16 10 17 17 9 18 18 6 19 19 118.4343 117.1263 118.9234 123.9503 122.5222 118.765 118.7128 119.6917 120.9841 119.3242 120.6645 118.9817 120.3538 118.9959 119.8357 121.1685 119.2645 120.7652 119.9703 120.9393 120.7182 118.3425 119.5915 121.067 119.3415 122.9609 117.152 119.887 122.1006 122.0201 115.8793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 9 9 4 4 14 14 1 1 5 5 6 6 15 15 7 7 16 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 4 8 9 18 3 8 3 8 9 13 9 13 10 14 10 14 1 11 1 11 12 15 12 15 2 19 2 19 11 16 11 16 10 17 10 17 3 18 3 18 8 17 8 17 0.0007 -179.9993 -0.0002 -179.9997 -0.0002 179.9999 -179.9984 0.0016 -0.001 179.999 179.9972 -0.0028 0.0015 -179.9963 -179.9966 0.0055 -0.0038 179.997 179.9962 -0.0031 0.0015 -179.997 -179.9985 0.003 -179.9946 0.0042 0.0054 -179.9959 -0.0033 179.9973 179.9945 -0.0049 -179.9978 0.0012 0.0014 -179.9996 -0.0009 179.9985 179.9976 -0.003 0.0018 -179.9972 -179.9987 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4138 LenP2D= 14542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00790 0.01594 0.01659 0.01693 0.01728 0.01877 0.01918 0.01945 0.01962 0.02047 0.02072 0.02100 0.02155 0.02249 0.02279 0.07046 0.13613 0.15526 0.16000 0.16000 0.16020 0.16067 0.18632 0.21177 0.22252 0.22476 0.22817 0.24420 0.24899 0.25137 0.25702 0.27588 0.32594 0.33567 0.33793 0.34313 0.34618 0.34678 0.34832 0.36939 0.38381 0.39462 0.40616 0.42092 0.43336 0.45232 0.46153 0.48508 0.49531 0.57209 0.84515 RFO step: Lambda=-2.82289681D-07. 1 2 0.00022675 0.00000003 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.41657 2.38150 2.61315 2.54843 2.75774 2.73590 2.70757 2.71772 2.65349 2.82109 2.63848 2.06623 2.63253 2.68990 2.06849 2.69768 2.06899 2.06646 2.07052 2.10398 2.06257 2.03478 2.08090 2.16750 2.14616 2.07707 2.05996 2.08009 2.14010 2.06300 2.10137 2.10553 2.07628 2.08356 2.07473 2.12490 2.08794 2.07843 2.11682 2.11368 2.09504 2.07447 2.08557 2.09627 2.10134 2.15484 2.02473 2.10362 2.15158 2.09028 2.04132 -0.00002 3.14151 0.00002 -3.14159 0.00001 -3.14152 -3.14137 0.00028 0.00001 3.14158 3.14138 -0.00023 -0.00005 3.14148 -3.14142 0.00011 -0.00037 3.14131 3.14116 -0.00034 -0.00002 -3.14151 -3.14159 0.00011 3.14090 -0.00075 -0.00071 3.14082 -0.00014 3.14150 3.14151 -0.00003 -3.14134 0.00015 0.00016 -3.14153 0.00000 -3.14158 3.14149 -0.00009 0.00009 -3.14140 -3.14155 0.00014 0.00004 -0.00031 -0.00013 0.00000 0.00007 0.00006 0.00011 0.00003 -0.00002 0.00007 -0.00006 0.00000 -0.00004 -0.00002 0.00002 0.00006 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00005 0.00009 0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00004 -0.00004 0.00000 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00008 -0.00003 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 -0.00008 -0.00007 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00003 -0.00003 0.00006 -0.00004 0.00002 -0.00001 0.00004 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00007 0.00008 0.00001 -0.00007 0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00007 -0.00007 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 -0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00038 -0.00030 -0.00002 0.00014 0.00013 0.00026 0.00004 -0.00008 0.00015 -0.00016 -0.00001 -0.00014 -0.00008 0.00006 0.00011 0.00000 0.00001 -0.00005 0.00005 0.00012 -0.00016 -0.00018 0.00034 0.00005 0.00005 -0.00010 0.00005 0.00022 -0.00027 0.00021 -0.00022 0.00001 -0.00026 0.00005 0.00021 0.00004 0.00015 -0.00018 -0.00010 0.00012 -0.00001 -0.00004 0.00014 -0.00009 -0.00009 0.00008 0.00001 -0.00024 0.00046 -0.00022 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00045 -0.00031 -0.00004 0.00013 0.00009 0.00024 0.00007 -0.00011 0.00021 -0.00020 0.00001 -0.00015 -0.00004 0.00006 0.00017 -0.00001 0.00000 -0.00004 0.00006 0.00014 -0.00014 -0.00016 0.00030 0.00002 0.00008 -0.00011 0.00004 0.00015 -0.00019 0.00022 -0.00029 0.00007 -0.00027 0.00006 0.00020 0.00004 0.00016 -0.00021 -0.00011 0.00010 0.00001 -0.00004 0.00015 -0.00011 -0.00011 0.00009 0.00001 -0.00023 0.00053 -0.00029 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 3.41652 2.38105 2.61284 2.54839 2.75788 2.73599 2.70781 2.71778 2.65339 2.82129 2.63828 2.06624 2.63238 2.68986 2.06855 2.69785 2.06898 2.06646 2.07048 2.10404 2.06271 2.03464 2.08074 2.16780 2.14618 2.07715 2.05985 2.08012 2.14024 2.06282 2.10159 2.10524 2.07636 2.08329 2.07479 2.12510 2.08798 2.07859 2.11661 2.11357 2.09514 2.07447 2.08552 2.09643 2.10124 2.15473 2.02482 2.10364 2.15135 2.09081 2.04103 -0.00003 3.14152 0.00000 -3.14158 0.00003 -3.14152 -3.14135 0.00028 -0.00001 3.14155 3.14136 -0.00026 -0.00005 3.14147 -3.14142 0.00010 -0.00039 3.14130 3.14116 -0.00033 -0.00002 -3.14150 -3.14158 0.00012 3.14089 -0.00077 -0.00074 3.14078 -0.00014 3.14150 3.14153 -0.00002 -3.14134 0.00015 0.00015 -3.14154 0.00002 -3.14158 3.14151 -0.00009 0.00009 -3.14140 -3.14154 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000045 0.001183 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 13 8 13 5 12 5 6 7 8 9 13 10 14 11 12 15 11 16 17 18 19 1.808 1.2602 1.3828 1.3486 1.4593 1.4478 1.4328 1.4382 1.4042 1.4929 1.3962 1.0934 1.3931 1.4234 1.0946 1.4276 1.0949 1.0935 1.0957 1.1134 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 5 5 5 6 3 3 4 4 4 9 4 4 10 1 1 5 6 6 12 7 7 11 8 8 10 3 3 9 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 6 7 7 4 8 8 9 13 13 10 14 14 5 11 11 12 15 15 11 16 16 10 17 17 9 18 18 6 19 19 118.1767 116.5842 119.227 124.1887 122.9659 119.0072 118.0269 119.1801 122.6185 118.2014 120.3995 120.6382 118.9623 119.3793 118.873 121.7477 119.6301 119.085 121.2849 121.1048 120.037 118.8582 119.4941 120.1077 120.3982 123.463 116.0083 120.5287 123.2767 119.7644 116.9589 -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 = 0.0001|-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|-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 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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 9 9 4 4 14 14 1 1 5 5 6 6 15 15 7 7 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 4 8 9 18 3 8 3 8 9 13 9 13 10 14 10 14 1 11 1 11 12 15 12 15 2 19 2 19 11 16 11 16 10 17 10 17 3 18 3 18 8 17 8 -0.0014 179.995 0.0009 -179.9997 0.0006 -179.9958 -179.9874 0.0161 0.0006 179.9992 179.988 -0.0133 -0.0028 179.9935 -179.9899 0.0064 -0.0214 179.984 179.9752 -0.0195 -0.001 -179.995 -179.9997 0.0063 179.9605 -0.0428 -0.0408 179.9559 -0.0082 179.9946 179.9954 -0.0017 -179.9857 0.0087 0.009 -179.9966 0.0003 -179.999 179.9941 -0.0052 0.0053 -179.9892 -179.9975 -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 0 185.56609999999995 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.530819 0.000000 2.948043 5.058987 0.000000 4.034349 3.658748 2.469175 0.000000 2.716679 4.816040 1.388661 1.427316 0.000000 5.156607 2.374217 2.830444 1.435528 2.442626 0.000000 4.520565 4.216287 3.750474 1.428047 2.459295 2.527806 0.000000 1.712572 6.094438 2.431197 2.463682 1.436246 3.757776 2.807994 0.000000 5.252860 2.820532 2.427048 2.431002 2.768775 1.375713 3.762599 4.205021 0.000000 3.999070 5.589514 4.207697 2.434559 2.819736 3.770261 1.373635 2.417352 4.864467 0.000000 2.675756 6.415579 3.694599 2.833825 2.447654 4.267927 2.433895 1.373442 5.054705 1.423498 0.000000 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-0.03185 -0.18585 0.10922 0.43650 -0.08908 -0.42851 0.37593 -0.00004 -0.34450 -0.65399 -1.04262 0.00006 -0.81164 0.00108 -0.63402 -1.67328 -0.35251 0.00120 -0.18679 -0.00111 0.90901 -0.38856 -0.19093 -0.00007 -0.65906 0.72197 -0.00612 -0.27567 -0.18938 0.00017 0.41167 0.07150 -0.00223 -2.13040 0.18482 0.26539 -0.00044 0.84430 -0.24035 -0.30371 -0.54556 0.26349 0.54140 0.00003 0.21327 -0.64743 -0.48599 0.00073 -0.00064 -1.49496 0.72150 0.62304 -0.41992 -0.69559 0.34323 -1.77844 0.48302 -0.53923 -0.11235 0.26852 0.81820 -0.56361 -1.07823 -0.75031 1.05240 -0.83465 1.03589 -1.40451 -2.97003 -0.56419 1.56597 0.13875 -1.55083 0.00000 0.00412 0.02655 -0.00606 -0.06312 0.02496 -0.08799 -0.02684 -0.07044 0.02000 0.06226 -0.02467 -0.02459 -0.04807 0.01349 -0.10178 -0.00199 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97453 1.00944 1.09390 0.91300 1.79210 1.79490 1.80179 0.22761 0.22725 0.22747 0.79495 0.83142 0.91040 0.68978 0.74843 0.94385 1.13249 0.85917 0.97905 0.84123 1.12780 1.33224 0.92955 0.21078 0.41110 0.33141 1.15976 0.83027 0.89184 0.74301 1.09371 1.02073 0.80934 0.09892 0.06302 0.27096 1.17431 0.81374 0.75511 0.44272 0.92238 0.93025 0.77023 -0.16803 -0.20232 0.21007 1.17431 0.81379 0.75957 0.37655 0.92440 0.87205 0.80313 -0.12597 0.13338 0.21190 1.17434 0.81385 0.75841 0.41151 0.91683 0.93403 0.76962 -0.16299 -0.10052 0.22886 1.17431 0.81401 0.74973 0.53924 0.94494 0.91948 0.77763 0.15613 0.07939 0.24409 1.17436 0.81382 0.74969 0.66053 0.86958 0.90814 0.82348 0.01339 0.01604 0.24854 1.17437 0.81396 0.75489 0.57392 0.96070 0.93165 0.72763 0.16032 -0.02162 0.20714 1.17439 0.81409 0.75598 0.53127 0.92507 0.94587 0.74762 -0.02561 0.14343 0.23337 1.17435 0.81405 0.75289 0.52727 0.95086 0.90891 0.77024 0.14769 -0.02989 0.22081 1.17441 0.81413 0.77069 0.50707 0.87772 0.96807 0.74327 0.13525 0.16687 0.21414 1.17454 0.81387 0.79514 0.48230 0.88030 0.97746 0.66678 0.07512 0.16902 0.15610 0.51834 0.25606 0.50786 0.22174 0.51624 0.24367 0.51244 0.22567 0.51398 0.23602 0.52249 0.30053 -0.6475 -2.5106 -0.0393 2.5930 -92.5961 -72.0693 -82.9492 9.3274 0.5089 0.0750 -10.0579 10.4689 -0.4110 9.3274 0.5089 0.0750 -10.6132 -34.5737 6.4271 35.4220 -12.8354 4.8209 26.0067 -5.0124 1.0364 0.0973 -2754.0646 -934.1616 -90.1080 160.4756 45.5973 121.3249 -9.6137 32.0726 -12.6281 -535.4319 -429.1470 -203.2845 -5.6841 10.2190 14.8716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.702970 0.000000 3.017969 5.119685 0.000000 4.155197 3.735816 2.497598 0.000000 2.808603 4.898338 1.382820 1.459335 0.000000 5.279039 2.425147 2.862843 1.447776 2.473200 0.000000 4.642570 4.318622 3.779795 1.432782 2.494872 2.545616 0.000000 1.807972 6.182774 2.430887 2.484007 1.438154 3.784215 2.834755 0.000000 5.351604 2.853827 2.441664 2.459690 2.786582 1.404169 3.800336 4.224731 0.000000 4.098720 5.713725 4.234740 2.454973 2.852701 3.806335 1.396222 2.436545 4.912423 0.000000 2.764376 6.528466 3.715718 2.858759 2.473318 4.304723 2.459005 1.393075 5.095229 1.427550 0.000000 4.361193 4.276516 1.348569 2.813912 2.343490 2.444217 4.243813 3.656153 1.423432 5.041885 4.816151 0.000000 6.674200 1.260237 4.354030 2.579681 3.874071 1.492854 3.058451 5.061315 2.486269 4.453807 5.303098 3.799036 0.000000 5.735334 3.957047 4.687947 2.201164 3.493845 2.815270 1.093401 3.927768 4.204482 2.150222 3.440976 4.933627 2.750028 0.000000 6.398719 2.512321 3.424647 3.451371 3.880897 2.159657 4.697091 5.319041 1.094595 5.899344 6.170125 2.200569 2.666032 4.927071 0.000000 4.942700 6.362488 5.329175 3.448671 3.947435 4.703128 2.162993 3.419715 5.901505 1.094862 2.178380 6.118247 5.114806 2.473743 6.843179 0.000000 2.885867 7.608516 4.589657 3.952260 3.461999 5.398173 3.446112 2.159808 6.158078 2.193971 1.093524 5.779514 6.374776 4.336054 7.240282 2.509358 0.000000 4.874867 4.945782 2.077255 3.909335 3.319092 3.440322 5.338333 4.507186 2.193431 6.097285 5.760563 1.095674 4.678170 6.021235 2.548432 7.181728 6.664219 0.000000 6.927412 2.054489 4.992042 2.787281 4.229909 2.230531 2.699025 5.191246 3.471915 4.046391 5.133864 4.670363 1.113379 2.029180 3.769766 4.501604 6.144359 5.630540 0.000000 1.4055651 0.4815424 0.3586649 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4130 LenP2D= 14455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -973.734589179612 -973.715733112170 0.018856067443 -973.861999397654 -0.146266285485 -973.877219098878 -0.015219701223 -973.914680732616 -0.037461633739 -973.917301548624 -0.002620816008 -973.917506960980 -0.000205412356 -973.917543008431 -0.000036047451 -973.917555172451 -0.000012164020 -973.917493881547 0.000061290904 -973.917493734412 0.000000147135 -973.917493985338 -0.000000250926 -973.917494089233 -0.000000103895 -973.917494103734 -0.000000014501 -973.917494104412 -0.000000000678 -973.917494104487 -0.000000000075 -973.917494104491 -0.000000000005 -973.917494104502 -0.000000000010 -973.917494105 18 9.708241763966e+02 -3.881480905263e+03 1.141002685001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54738184e-01 -9.87746716e-01 -1.54421852e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.034363383 0.030652144 0.001669370 0.070129027 0.017936782 -0.001568209 -0.017255953 -0.004384334 0.000380966 0.001736345 -0.007697910 -0.000209303 -0.005905641 0.012140280 0.000430228 0.000790392 -0.021088599 -0.000501170 0.018644910 0.000260192 -0.000517933 0.027345703 -0.007110144 -0.000931489 0.001552703 0.025098697 0.000533237 -0.014344310 -0.007070039 0.000242105 -0.002965181 -0.017728288 -0.000328792 0.018504496 0.003133177 -0.000452598 -0.060720131 -0.008232894 0.001528802 -0.001592723 -0.003453638 -0.000035723 0.000778620 -0.001667305 -0.000060933 0.000226718 -0.002537057 -0.000064162 -0.002154051 0.001067331 0.000084562 -0.001044889 -0.001691756 -0.000010216 0.000637348 -0.007626640 -0.000188742 0.070129027 0.016186390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.927297027787 -973.927657380893 -0.000360353106 -973.927654470869 0.000002910024 -973.927659569263 -0.000005098394 -973.927663724564 -0.000004155301 -973.927680193025 -0.000016468462 -973.927680331410 -0.000000138384 -973.927680214379 0.000000117030 -973.927680357507 -0.000000143128 -973.927680360914 -0.000000003407 -973.927680361247 -0.000000000333 -973.927680361279 -0.000000000032 -973.927680361281 -0.000000000003 -973.927680361 13 9.701706544828e+02 -3.857439845128e+03 1.129371119899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.00004 0.00002 -0.00006 0.01815 0.00005 0.22929 0.00007 0.16163 -0.00001 0.00016 0.00004 0.00015 -0.03473 0.00024 -0.75535 0.02737 -0.00052 0.25453 -0.11650 -0.03723 0.10918 0.16516 -0.47598 -0.03953 -0.30389 0.54700 0.04496 0.00193 -0.98540 0.61239 -0.97648 -0.00243 0.00217 -0.75705 -1.49320 0.55293 0.00095 0.02523 -0.00823 0.78401 -0.12632 -0.11003 0.00761 0.64374 0.47111 -0.20989 -0.00033 0.18534 0.00002 0.14750 -0.48963 -1.37812 0.01164 1.72668 -0.04499 0.00175 -0.33240 0.61333 -0.31840 -0.38123 0.26192 0.37688 0.00036 -0.10220 -0.64326 -0.51976 -0.00887 -0.00212 -1.67487 -0.81213 0.32490 -0.33295 -0.63755 0.76691 -1.68577 -0.26373 -0.67096 0.08026 0.19104 0.96868 -0.20820 -1.16637 -0.59749 1.11353 -0.76817 -0.88174 -1.32690 -2.72469 -0.39961 1.30456 0.19432 -1.62371 -0.00006 0.00071 0.02609 -0.01723 -0.07069 0.01825 -0.07871 -0.01338 0.06211 0.01451 0.05698 -0.04137 -0.01789 -0.04540 0.01320 -0.11111 -0.00422 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97483 1.00982 1.09449 0.91921 1.79090 1.79435 1.80203 0.22812 0.22773 0.22775 0.77425 0.81897 0.90996 0.71501 0.78131 0.96248 1.13258 0.85910 0.98176 0.86677 1.09522 1.32918 0.92565 0.23276 0.42726 0.34301 1.15981 0.83022 0.89482 0.75703 1.08241 1.01925 0.80522 0.10135 0.06441 0.27102 1.17436 0.81377 0.75348 0.47422 0.91039 0.92166 0.76679 -0.16921 -0.19816 0.21248 1.17434 0.81381 0.76028 0.39229 0.91591 0.87183 0.79900 -0.13546 0.13777 0.21508 1.17437 0.81389 0.75729 0.43199 0.90870 0.92560 0.76708 -0.17638 -0.09332 0.23205 1.17434 0.81403 0.74972 0.55668 0.93646 0.91702 0.77156 0.15811 0.07787 0.24507 1.17450 0.81383 0.74542 0.70996 0.84118 0.88099 0.81150 -0.00634 0.00847 0.24615 1.17439 0.81397 0.75681 0.57057 0.96346 0.92279 0.72161 0.15323 -0.01505 0.20767 1.17442 0.81411 0.75683 0.53755 0.91624 0.94257 0.74341 -0.02654 0.14329 0.23689 1.17438 0.81407 0.75453 0.53802 0.95161 0.90054 0.76331 0.14517 -0.02746 0.22444 1.17442 0.81413 0.77100 0.50682 0.87143 0.96996 0.74234 0.12681 0.16529 0.21714 1.17461 0.81391 0.79289 0.50495 0.86614 0.96698 0.65685 0.06775 0.16973 0.17174 0.51594 0.25343 0.50672 0.21971 0.51415 0.24603 0.51043 0.22587 0.51460 0.23205 0.51614 0.30291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C C C C C H H H H H H 0.000948 -0.193285 0.014459 0.340221 0.055147 0.258722 -0.400853 -0.225645 -0.269451 -0.238762 -0.238613 -0.359357 -0.185539 0.230623 0.273566 0.239827 0.263696 0.253350 0.180947 0.00000 -2.84712992e-01 -1.07384862e+00 -1.60426786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7237 -2.7295 -0.0408 2.8241 -94.8478 -71.5178 -83.5031 9.9172 0.5801 0.0909 -11.5583 11.7718 -0.2136 9.9172 0.5801 0.0909 -13.8652 -38.3286 6.3685 36.4977 -15.4340 5.0011 26.7798 -5.6737 0.9268 0.1313 -2897.2094 -944.3114 -91.3596 174.4314 48.6191 130.8232 -9.7241 33.9234 -13.1191 -553.4514 -448.6946 -207.3503 -5.7803 10.6746 18.1822 0 -973.9276804 9.604E-9 9.33E-5 -8.5932792,8.7520517,-0.1587725,7.3731665,0.4313047,0.0675795 C01 [X(C10H6Cl1N1O1)] -0.284713 -1.0738486 -0.0160427 @ -0.000004071 0.000060871 -0.000002757 -0.000311531 -0.000076919 0.000012111 0.000007024 -0.000148412 -0.000005407 0.000090838 -0.000009140 -0.000002495 -0.000010113 0.000235913 0.000005546 -0.000053205 0.000070947 0.000004903 -0.000185278 -0.000087317 0.000003962 0.000002145 -0.000115767 -0.000005810 -0.000001474 -0.000068379 -0.000000439 0.000096005 -0.000052034 -0.000003659 -0.000039907 0.000119288 0.000001758 0.000030551 0.000038060 -0.000002032 0.000440492 0.000051441 -0.000011303 -0.000003970 0.000008317 0.000002015 0.000020938 0.000015164 0.000001038 -0.000026934 0.000009990 0.000001234 -0.000009801 0.000002067 -0.000002096 0.000024158 -0.000022142 -0.000002612 -0.000065864 -0.000031948 0.000006042 185.56609999999995 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280729 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9154.inp" -scrdir="/scratch/" chk=000280729-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 000280729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000108 0.002135 0.000611 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.368487e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.9704017381 150 348 150 49 49 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.702969 0.000000 3.017969 5.119685 0.000000 4.155196 3.735816 2.497598 0.000000 2.808603 4.898338 1.382820 1.459335 0.000000 5.279038 2.425148 2.862843 1.447776 2.473199 0.000000 4.642570 4.318622 3.779795 1.432782 2.494873 2.545616 0.000000 1.807972 6.182774 2.430886 2.484007 1.438154 3.784214 2.834755 0.000000 5.351603 2.853827 2.441664 2.459691 2.786582 1.404169 3.800336 4.224731 0.000000 4.098720 5.713725 4.234739 2.454973 2.852701 3.806335 1.396222 2.436545 4.912423 0.000000 2.764377 6.528466 3.715718 2.858759 2.473318 4.304723 2.459005 1.393075 5.095229 1.427550 0.000000 4.361193 4.276516 1.348569 2.813913 2.343490 2.444217 4.243814 3.656154 1.423432 5.041885 4.816152 0.000000 6.674199 1.260237 4.354029 2.579681 3.874070 1.492854 3.058451 5.061315 2.486269 4.453806 5.303098 3.799036 0.000000 5.735334 3.957048 4.687947 2.201164 3.493846 2.815270 1.093401 3.927768 4.204482 2.150223 3.440975 4.933628 2.750028 0.000000 6.398719 2.512320 3.424647 3.451371 3.880896 2.159657 4.697091 5.319041 1.094595 5.899343 6.170125 2.200569 2.666032 4.927071 0.000000 4.942700 6.362488 5.329175 3.448671 3.947436 4.703128 2.162993 3.419716 5.901505 1.094863 2.178380 6.118248 5.114806 2.473743 6.843178 0.000000 2.885867 7.608515 4.589656 3.952259 3.461999 5.398172 3.446112 2.159808 6.158077 2.193970 1.093524 5.779514 6.374775 4.336054 7.240281 2.509358 0.000000 4.874867 4.945781 2.077256 3.909335 3.319091 3.440322 5.338333 4.507186 2.193431 6.097284 5.760564 1.095673 4.678170 6.021235 2.548432 7.181729 6.664219 0.000000 6.927412 2.054488 4.992042 2.787282 4.229909 2.230531 2.699025 5.191246 3.471915 4.046392 5.133864 4.670363 1.113378 2.029181 3.769765 4.501605 6.144359 5.630540 0.000000 C10H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:10,7,11,9,12,13,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:19ClO1N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s4;s4;s1s5;s6;s7;s8s10;s3s9;s2s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.4055649 0.4815425 0.3586649 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= 4465 NPrTT= 22868 LenC2= 4130 LenP2D= 14455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -973.755704245268 -973.698427653641 0.057276591627 -973.865641581688 -0.167213928047 -973.884106009755 -0.018464428066 -973.924110339955 -0.040004330200 -973.927174822669 -0.003064482714 -973.927465236102 -0.000290413433 -973.927487561332 -0.000022325230 -973.927509310895 -0.000021749563 -973.927634992432 -0.000125681536 -973.927634791925 0.000000200507 -973.927635123008 -0.000000331084 -973.927635235687 -0.000000112678 -973.927635268230 -0.000000032543 -973.927635269331 -0.000000001101 -973.927635269708 -0.000000000377 -973.927635269757 -0.000000000049 -973.927635269747 0.000000000010 -973.927635270 18 9.701710317693e+02 -3.857441036594e+03 1.129371967817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.25D-15 1.67D-09 XBig12= 6.29D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.25D-15 1.67D-09 XBig12= 1.87D+02 2.73D+00. 57 vectors produced by pass 2 Test12= 8.25D-15 1.67D-09 XBig12= 1.05D+00 2.10D-01. 57 vectors produced by pass 3 Test12= 8.25D-15 1.67D-09 XBig12= 1.50D-03 4.89D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.67D-09 XBig12= 3.95D-07 9.00D-05. 13 vectors produced by pass 5 Test12= 8.25D-15 1.67D-09 XBig12= 3.10D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 8.25D-15 1.67D-09 XBig12= 5.81D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.343 -7.744 152.271 -0.002 -0.002 47.510 416.710 -12.045 355.192 -0.002 -0.005 70.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.900S 2018-03-24T12:42:03.000+01:00 -100.71081 -18.78608 -14.02677 -10.00835 -9.98542 -9.97689 -9.96231 -9.96193 -9.95677 -9.94290 -9.94258 -9.94135 -9.93955 -9.18967 -7.01576 -7.00193 -7.00074 -0.97573 -0.89639 -0.81869 -0.78948 -0.75659 -0.71523 -0.68668 -0.63718 -0.60462 -0.58722 -0.53405 -0.50639 -0.49038 -0.47493 -0.44165 -0.42182 -0.41311 -0.40824 -0.40582 -0.39123 -0.37957 -0.37135 -0.35285 -0.34104 -0.33895 -0.31467 -0.27810 -0.27370 -0.26095 -0.23063 -0.22809 -0.22348 -0.14047 -0.08282 -0.07808 -0.02529 -0.02052 0.01945 0.06376 0.09287 0.10731 0.11598 0.11824 0.12046 0.14083 0.15071 0.16508 0.19149 0.19249 0.20919 0.22307 0.22788 0.24246 0.24948 0.26144 0.26249 0.27233 0.27801 0.29847 0.31261 0.32260 0.32297 0.33329 0.33476 0.34471 0.35968 0.36409 0.36553 0.38290 0.38812 0.38858 0.39862 0.40862 0.42472 0.45322 0.46740 0.46795 0.47316 0.49509 0.50301 0.54881 0.55869 0.56736 0.58370 0.60475 0.61747 0.64127 0.65284 0.67157 0.69043 0.70624 0.71109 0.71698 0.76170 0.77243 0.79081 0.84316 0.87784 0.90047 0.92234 0.93349 0.95136 0.97351 0.99500 0.99882 1.09428 1.10800 1.13783 1.16002 1.17207 1.21593 1.31035 1.34537 1.41711 1.46179 1.65854 5.87167 5.90509 5.91253 8.83159 22.22526 22.45722 22.48374 22.53094 22.54093 22.59934 22.64551 22.66544 22.70967 22.74890 31.51743 41.50725 217.73634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C C C C C H H H H H H 0.001036 -0.193330 0.014236 0.340169 0.055651 0.258666 -0.400893 -0.225796 -0.269582 -0.238788 -0.238570 -0.359297 -0.185460 0.230612 0.273563 0.239825 0.263665 0.253354 0.180939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C 0.001036 -0.193330 0.014236 0.340169 0.055651 0.258666 -0.170281 -0.225796 0.003982 0.001037 0.025095 -0.105943 -0.004521 0.00000 -1.59886373e-01 1.09938018e+00 -4.62286885e-04 1.88342561e+02 -7.74408592e+00 1.52271343e+02 -1.55702686e-03 -1.59982714e-03 4.75102666e+01 -12.1766 -0.0018 -0.0016 -0.0014 1.6998 3.1606 58.0442 106.6582 168.2315 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 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 58.0429 106.6579 168.2311 168.7705 181.3576 230.9397 247.1928 333.6632 384.9199 465.5134 466.8440 475.4004 517.9828 546.6772 571.8431 641.9113 699.4158 766.0501 787.7961 814.1905 828.2528 835.1811 873.9346 901.8926 967.1889 981.9963 995.7691 1026.1986 1060.8171 1092.0439 1176.0433 1205.2519 1224.6067 1238.0243 1320.1699 1345.3123 1374.5678 1400.7814 1416.0560 1439.2345 1501.0689 1538.5395 1561.5356 1607.5958 1612.1937 2935.3483 3137.2052 3145.6410 3164.9326 3165.7401 3178.8442 10.8976 2.9964 4.5751 12.2009 4.1830 7.8818 3.8860 11.1290 8.0871 3.1970 4.4917 6.5758 6.9728 8.4523 4.4142 3.7627 7.6530 1.4598 5.9301 6.2292 3.7860 5.4525 1.2677 1.4068 1.6844 1.3575 1.5910 3.8595 2.4812 2.2732 1.3249 1.7201 1.9572 2.8187 5.2093 3.1401 1.7619 1.4568 3.3546 2.4150 3.6954 7.1581 7.8663 6.7247 6.8823 1.0851 1.0896 1.0865 1.0957 1.0930 1.0983 0.0216 0.0201 0.0763 0.2048 0.0811 0.2477 0.1399 0.7300 0.7060 0.4082 0.5768 0.8756 1.1023 1.4883 0.8505 0.9135 2.2057 0.5047 2.1684 2.4330 1.5302 2.2408 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