Gaussian 09 GINC-KIMIK2025 CBGUSER 000247077 EM64L-G09RevD.01 28-Jan-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 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4892.inp" -scrdir="/scratch/" chk=000247077.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 000247077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 15 16 9 10 11 7 10 17 9 10 18 8 9 11 12 13 19 14 20 15 21 16 22 16 23 1.7223 1.1977 1.203 1.2004 1.4903 1.4271 1.018 1.4213 1.4351 1.0185 1.5114 1.5669 1.5628 1.4072 1.4021 1.1007 1.3949 1.0987 1.3977 1.0895 1.3975 1.0914 1.3967 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 10 5 5 5 8 8 9 7 7 12 2 2 6 3 3 5 4 4 7 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 17 17 10 18 18 8 9 11 9 11 11 12 13 13 6 7 7 5 6 6 7 19 19 14 20 20 15 21 21 16 22 22 16 23 23 14 15 15 111.3269 118.8086 119.7902 112.7952 124.2929 122.9087 115.8979 102.9527 106.4263 109.426 111.5127 110.2407 117.9479 122.2996 119.7493 124.793 129.4777 105.7293 126.9806 126.5489 106.3977 121.9023 124.3244 113.7733 120.4552 119.7046 119.8398 120.277 121.3456 118.3761 118.7613 120.517 120.7216 118.9464 120.4988 120.5546 119.1463 119.0456 121.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 11 11 5 5 8 8 11 11 5 5 8 8 9 9 7 7 13 13 7 7 12 12 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 23 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 11 8 9 11 3 6 3 6 2 7 2 7 3 5 3 5 12 13 12 13 12 13 2 6 2 6 2 6 4 19 4 19 4 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 1 15 1 15 1 14 1 14 110.5092 -8.9 -124.8706 -34.9171 -154.3263 89.7031 -174.0723 8.8847 -29.0284 153.9286 179.6523 -0.4402 0.282 -179.8104 177.8495 -5.0909 -2.7702 174.2893 178.6283 -2.0277 -65.5584 113.7857 56.6722 -123.9838 -174.6242 5.4741 61.5727 -118.3289 -61.4161 118.6822 -176.4877 3.527 -49.2115 130.8032 72.5487 -107.4366 179.9441 -0.2799 0.5828 -179.6413 -179.9353 -0.3493 -0.6027 178.9833 -0.1941 179.8868 -179.9698 0.1112 0.2358 -179.9438 -179.3624 0.458 179.9325 -0.1799 -0.1486 179.739 -179.9527 0.1596 0.227 -179.6607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 138 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 23 23 23 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= 33767 LenC2= 5917 LenP2D= 20214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00394 0.00525 0.00596 0.01193 0.01303 0.01624 0.01989 0.02082 0.02092 0.02117 0.02126 0.02130 0.02137 0.02157 0.02535 0.04188 0.04414 0.05493 0.06533 0.10289 0.12212 0.14985 0.15621 0.15990 0.16002 0.16013 0.16028 0.16214 0.19506 0.20378 0.22008 0.22358 0.23207 0.23712 0.24625 0.24903 0.25002 0.25649 0.26396 0.28841 0.29980 0.30913 0.33024 0.33566 0.34479 0.34656 0.34739 0.35468 0.37437 0.39486 0.40559 0.41677 0.41967 0.44585 0.44656 0.45448 0.45637 0.46131 0.48164 0.84860 1.04241 1.05134 RFO step: Lambda=-5.11682181D-08. 1 2 0.00114603 0.00000056 0.00000117 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D57 D58 D59 D60 3.44265 2.35729 2.36036 2.34716 2.77398 2.63369 1.92486 2.63390 2.70605 1.92898 2.88900 2.99580 2.96401 2.68108 2.67599 2.11547 2.66609 2.06362 2.66883 2.06846 2.66079 2.06618 2.65923 2.06648 1.99904 2.16920 2.11457 1.98871 2.16707 2.12690 2.01392 1.76439 1.88261 1.93360 1.99461 1.85479 2.08828 2.11103 2.08377 2.23472 2.20784 1.84062 2.24535 2.20583 1.83200 2.19384 2.14041 1.94892 2.10065 2.10112 2.08138 2.10700 2.10204 2.07395 2.07799 2.10252 2.10268 2.07192 2.10693 2.10432 2.08042 2.07785 2.12490 2.08906 0.00230 -1.94017 -1.08192 3.11451 1.17203 3.13697 -0.00046 0.02375 -3.11368 3.14124 0.00338 -0.03408 3.11124 -3.13955 -0.00199 0.03491 -3.11072 3.12570 -0.03207 -1.16648 1.95893 0.92797 -2.22980 -3.14120 -0.00326 0.99864 -2.14660 -1.17748 1.96046 -2.57325 0.56163 -0.30843 2.82645 1.82956 -1.31874 3.13907 0.00696 0.01340 -3.11871 -3.14123 -0.02081 -0.01578 3.10464 -0.00065 3.14144 3.13157 -0.00953 0.00527 3.14103 -3.11548 0.02027 3.13860 -0.01019 -0.00349 3.13091 -3.14089 0.00789 0.00653 -3.12787 0.00005 -0.00007 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 0.00023 -0.00013 -0.00006 -0.00007 0.00006 -0.00005 0.00006 0.00008 0.00022 0.00002 0.00020 -0.00008 0.00002 0.00006 0.00006 0.00004 0.00005 0.00000 0.00008 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00012 0.00007 -0.00006 0.00012 -0.00005 -0.00014 0.00004 -0.00010 -0.00014 0.00006 0.00032 0.00004 -0.00009 0.00004 0.00009 -0.00011 0.00002 0.00014 -0.00012 -0.00002 -0.00012 0.00005 0.00007 -0.00003 -0.00006 0.00009 -0.00001 -0.00010 0.00011 -0.00004 0.00002 0.00002 -0.00007 0.00003 0.00003 -0.00006 -0.00004 0.00010 0.00000 0.00021 -0.00013 -0.00078 -0.00057 -0.00090 -0.00025 -0.00029 0.00050 0.00046 -0.00037 -0.00013 0.00000 0.00023 0.00022 0.00026 -0.00014 -0.00010 -0.00082 -0.00109 -0.00095 -0.00122 -0.00060 -0.00087 0.00019 -0.00004 0.00040 0.00017 0.00020 -0.00003 0.00154 0.00121 0.00130 0.00098 0.00139 0.00107 -0.00028 -0.00040 -0.00002 -0.00014 0.00028 0.00048 0.00001 0.00021 -0.00003 -0.00003 0.00009 0.00009 0.00005 0.00000 -0.00014 -0.00019 0.00001 0.00009 0.00001 0.00009 -0.00002 -0.00010 0.00003 -0.00005 0.00008 0.00002 -0.00001 0.00008 -0.00002 0.00003 -0.00002 -0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00021 -0.00005 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00006 0.00004 0.00003 -0.00007 -0.00008 0.00005 -0.00003 -0.00017 -0.00001 0.00027 0.00001 -0.00005 0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00011 -0.00007 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00053 -0.00032 -0.00063 -0.00019 0.00003 -0.00029 0.00036 0.00021 0.00003 -0.00012 -0.00010 -0.00020 -0.00016 -0.00025 -0.00014 0.00001 -0.00009 0.00006 -0.00047 -0.00049 -0.00057 -0.00059 -0.00035 -0.00037 0.00020 0.00030 0.00035 0.00044 0.00028 0.00038 -0.00011 -0.00025 -0.00025 -0.00039 -0.00027 -0.00042 -0.00012 -0.00009 -0.00010 -0.00007 0.00016 0.00013 0.00014 0.00011 0.00001 0.00002 -0.00002 -0.00002 -0.00009 -0.00001 -0.00006 0.00002 0.00000 0.00004 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00008 0.00032 -0.00011 -0.00007 0.00002 0.00003 -0.00002 0.00004 0.00003 0.00018 0.00001 0.00025 -0.00011 -0.00019 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00011 0.00014 -0.00002 0.00014 -0.00012 -0.00022 0.00009 -0.00012 -0.00031 0.00004 0.00059 0.00006 -0.00014 0.00008 0.00009 -0.00007 -0.00002 0.00012 -0.00010 -0.00002 -0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00006 -0.00002 -0.00012 0.00014 -0.00004 0.00004 0.00000 -0.00006 0.00004 0.00003 -0.00006 -0.00003 0.00009 -0.00053 -0.00011 -0.00076 -0.00097 -0.00054 -0.00119 0.00012 -0.00008 0.00054 0.00034 -0.00047 -0.00033 -0.00016 -0.00002 0.00008 0.00027 -0.00023 -0.00004 -0.00129 -0.00157 -0.00153 -0.00181 -0.00095 -0.00124 0.00039 0.00025 0.00074 0.00061 0.00049 0.00035 0.00143 0.00096 0.00106 0.00059 0.00112 0.00066 -0.00041 -0.00049 -0.00012 -0.00021 0.00044 0.00061 0.00015 0.00032 -0.00002 -0.00001 0.00007 0.00007 -0.00004 -0.00001 -0.00020 -0.00018 0.00001 0.00013 0.00001 0.00013 0.00002 -0.00011 -0.00001 -0.00013 3.44297 2.35718 2.36030 2.34717 2.77401 2.63367 1.92490 2.63393 2.70623 1.92899 2.88924 2.99569 2.96383 2.68109 2.67599 2.11551 2.66611 2.06361 2.66887 2.06847 2.66082 2.06617 2.65922 2.06647 1.99901 2.16908 2.11470 1.98869 2.16722 2.12678 2.01370 1.76448 1.88249 1.93329 1.99465 1.85538 2.08833 2.11089 2.08384 2.23481 2.20777 1.84060 2.24546 2.20573 1.83199 2.19383 2.14038 1.94895 2.10061 2.10110 2.08144 2.10698 2.10193 2.07409 2.07796 2.10255 2.10268 2.07186 2.10696 2.10435 2.08036 2.07782 2.12499 2.08852 0.00220 -1.94093 -1.08289 3.11397 1.17084 3.13708 -0.00054 0.02429 -3.11334 3.14077 0.00304 -0.03424 3.11122 -3.13947 -0.00172 0.03468 -3.11076 3.12441 -0.03365 -1.16801 1.95712 0.92702 -2.23104 -3.14081 -0.00300 0.99939 -2.14599 -1.17699 1.96082 -2.57182 0.56259 -0.30737 2.82704 1.83069 -1.31809 3.13866 0.00647 0.01328 -3.11892 -3.14080 -0.02021 -0.01563 3.10496 -0.00067 3.14143 3.13164 -0.00946 0.00524 3.14101 -3.11568 0.02010 3.13861 -0.01006 -0.00348 3.13104 -3.14088 0.00778 0.00652 -3.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.004089 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078991e-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 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 15 16 9 10 11 7 10 17 9 10 18 8 9 11 12 13 19 14 20 15 21 16 22 16 23 1.8218 1.2474 1.2491 1.2421 1.4679 1.3937 1.0186 1.3938 1.432 1.0208 1.5288 1.5853 1.5685 1.4188 1.4161 1.1195 1.4108 1.092 1.4123 1.0946 1.408 1.0934 1.4072 1.0935 -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 = 0.0001|-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 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 7 7 10 9 9 10 5 5 5 8 8 9 7 7 12 2 2 6 3 3 5 4 4 7 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 17 17 10 18 18 8 9 11 9 11 11 12 13 13 6 7 7 5 6 6 7 19 19 14 20 20 15 21 21 16 22 22 16 23 23 14 15 15 114.5368 124.2858 121.1557 113.9447 124.1641 121.8622 115.3893 101.0924 107.8656 110.7871 114.2826 106.2715 119.6494 120.953 119.3912 128.04 126.4999 105.4597 128.6488 126.3846 104.9661 125.6977 122.6363 111.6649 120.3587 120.385 119.2541 120.7225 120.4382 118.8284 119.0602 120.4653 120.4746 118.7124 120.718 120.5687 119.1993 119.0518 121.7476 -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 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 D57 D58 D59 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 11 11 5 5 8 8 11 11 5 5 8 8 9 9 7 7 13 13 7 7 12 12 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 11 8 9 11 3 6 3 6 2 7 2 7 3 5 3 5 12 13 12 13 12 13 2 6 2 6 2 6 4 19 4 19 4 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 1 15 1 15 1 14 1 119.6941 0.132 -111.1638 -61.9897 178.4482 67.1523 179.735 -0.0266 1.3608 -178.4008 179.98 0.1935 -1.9528 178.2608 -179.8829 -0.1141 2.0001 -178.2312 179.0892 -1.8377 -66.8345 112.2385 53.1687 -127.7583 -179.9775 -0.1868 57.2179 -122.9913 -67.4644 112.3263 -147.4362 32.179 -17.6718 161.9435 104.8264 -75.5584 179.8555 0.3986 0.7679 -178.689 -179.9793 -1.1926 -0.9039 177.8828 -0.0372 179.9911 179.4257 -0.5459 0.3021 179.9675 -178.5039 1.1615 179.8287 -0.5839 -0.1997 179.3877 -179.96 0.452 0.3742 -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|-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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792802 0.000000 8.467553 4.624127 0.000000 6.605076 3.294116 5.712148 0.000000 6.831742 3.567371 2.355632 3.584344 0.000000 7.558597 2.323219 2.358536 4.310162 2.291780 0.000000 6.013410 2.505172 3.571478 2.422052 1.490331 2.383878 0.000000 4.502883 3.105860 4.532125 2.951937 2.544191 3.432259 1.511367 0.000000 6.682257 1.197681 3.533160 3.131311 2.392306 1.421335 1.566903 2.512900 0.000000 7.622627 3.521325 1.202966 4.581619 1.427066 1.435078 2.409272 3.465265 2.379114 0.000000 6.725432 3.152628 4.590847 1.200411 2.445576 3.487418 1.562840 2.541465 2.567501 3.507378 0.000000 3.986241 3.137621 5.792371 2.864435 3.825900 4.297922 2.501606 1.407215 3.075021 4.664037 3.033594 0.000000 3.988796 4.291560 4.596570 4.215645 2.915977 4.103981 2.552370 1.402060 3.569103 3.778494 3.670753 2.429826 0.000000 2.695180 4.333713 6.862435 4.079639 4.976240 5.493891 3.795482 2.432216 4.356381 5.806121 4.342000 1.394853 2.809993 0.000000 2.693131 5.234644 5.884269 5.124320 4.313387 5.343895 3.829652 2.428016 4.720540 5.119577 4.811466 2.805075 1.397671 2.441619 0.000000 1.722304 5.232147 6.880946 5.047979 5.149204 5.915055 4.291189 2.780585 5.018875 5.973730 5.061070 2.403038 2.407055 1.397526 1.396709 0.000000 6.641007 4.472209 2.697448 4.096926 1.018026 3.213582 2.172485 2.762291 3.319893 2.125197 2.983152 4.131594 2.690005 5.104059 4.021644 5.037542 0.000000 8.271342 2.682384 2.707473 5.138673 3.263968 1.018537 3.373043 4.346407 2.165393 2.164517 4.398861 5.095178 4.985995 6.242076 6.154078 6.683527 4.152044 0.000000 7.572501 3.981875 4.434645 2.035317 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V|V|V -100.71701 -18.80611 -18.79255 -18.77548 -14.06979 -14.05769 -10.06516 -10.05394 -10.02078 -10.00182 -9.97488 -9.94825 -9.93765 -9.93284 -9.92905 -9.92529 -9.19823 -7.02350 -7.01018 -7.00947 -1.03756 -1.02701 -1.02035 -0.92600 -0.85594 -0.84379 -0.79516 -0.73396 -0.71018 -0.67124 -0.62484 -0.60296 -0.58398 -0.57496 -0.54248 -0.50670 -0.49402 -0.48218 -0.47075 -0.45160 -0.44078 -0.43071 -0.41566 -0.40965 -0.40805 -0.40245 -0.39321 -0.38701 -0.38040 -0.37295 -0.35021 -0.33863 -0.31266 -0.28206 -0.27874 -0.27669 -0.26737 -0.25560 -0.25157 -0.24241 -0.22508 -0.11021 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97433 1.00997 1.08784 0.92430 1.78390 1.80304 1.80206 0.22820 0.22692 0.22751 0.69096 0.93144 0.91335 0.53420 0.93931 0.95205 1.13246 0.85918 0.97834 0.82518 1.16255 1.09778 1.14848 0.37001 0.27430 0.28525 1.13244 0.85924 0.97589 0.81848 1.08420 1.06872 1.26282 0.30845 0.25583 0.40501 1.13250 0.85913 0.98282 0.83500 1.06818 1.12851 1.19371 0.30571 0.22501 0.37991 1.15922 0.83104 0.82015 0.78680 1.04203 1.01594 1.03381 0.27629 0.21416 0.26455 1.15918 0.83109 0.82948 0.72088 1.06078 1.03678 1.01551 0.30858 0.21619 0.25003 1.17432 0.81378 0.72496 0.66374 0.88837 0.83334 0.86761 -0.00977 0.00790 0.06070 1.17432 0.81390 0.74984 0.39266 0.86695 0.92346 0.82764 -0.18433 -0.21153 0.17662 1.17450 0.81403 0.78947 0.23219 0.80377 0.81814 0.88021 0.11257 0.08416 0.11528 1.17445 0.81437 0.79223 0.13285 0.83579 0.84371 0.83178 0.12860 0.09573 0.19508 1.17465 0.81378 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AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.938200 0.000000 8.787561 4.718398 0.000000 6.703560 3.660550 5.742818 0.000000 6.928863 3.574931 2.382623 3.587775 0.000000 7.785291 2.375187 2.394311 4.471145 2.241366 0.000000 6.162322 2.534137 3.617624 2.505275 1.467926 2.373575 0.000000 4.633590 3.119689 4.675258 2.969594 2.533070 3.490767 1.528791 0.000000 6.881169 1.247426 3.563086 3.407705 2.358694 1.393799 1.585307 2.563330 0.000000 7.855781 3.574520 1.249050 4.616037 1.393687 1.431982 2.407560 3.542819 2.369247 0.000000 6.951142 3.125747 4.512781 1.242062 2.455129 3.369082 1.568487 2.601838 2.523243 3.404826 0.000000 4.106681 3.182638 5.954309 2.965240 3.837796 4.394399 2.548739 1.418766 3.175135 4.762038 3.117744 0.000000 4.103478 4.301263 4.766412 4.175277 2.888972 4.163575 2.563084 1.416070 3.603441 3.868834 3.750690 2.447475 0.000000 2.793597 4.391311 7.057012 4.154436 4.987793 5.615142 3.850093 2.454923 4.468479 5.927068 4.454712 1.410833 2.826876 0.000000 2.790852 5.266447 6.086627 5.095076 4.300592 5.439492 3.863351 2.458293 4.787738 5.236666 4.923077 2.834016 1.412282 2.459248 0.000000 1.821773 5.282416 7.093937 5.062165 5.151140 6.036314 4.340559 2.811821 5.117215 6.103732 5.183378 2.429567 2.425752 1.408032 1.407203 0.000000 7.030981 4.545702 2.702843 3.902815 1.018591 3.214145 2.208372 2.966315 3.354568 2.109216 2.885533 4.315353 2.992505 5.337285 4.335734 5.323631 0.000000 8.504801 2.739354 2.715500 5.349649 3.214073 1.020772 3.367213 4.403033 2.140698 2.153085 4.283744 5.199133 5.037894 6.373663 6.246165 6.809939 4.145451 0.000000 8.006389 3.633876 4.171434 2.072595 2.547347 3.369553 2.238256 3.549038 2.914418 3.244690 1.119461 4.210886 4.559695 5.557859 5.830080 6.223936 2.897781 4.200516 0.000000 4.958942 2.760517 6.261604 2.559776 4.200403 4.434654 2.754674 2.184658 3.072278 5.020016 2.915861 1.092022 3.441170 2.165353 3.925935 3.417041 4.790295 5.168321 3.983618 0.000000 4.954894 4.741563 4.066632 4.689261 2.511532 4.015139 2.781369 2.184916 3.819145 3.387784 4.035486 3.444203 1.094582 3.921125 2.164125 3.413643 2.405781 4.870474 4.622437 4.354216 0.000000 2.923991 4.889863 8.037278 4.643164 5.966555 6.429761 4.727005 3.448015 5.195459 6.873997 5.141836 2.179479 3.920214 1.093374 3.446914 2.177053 6.353803 7.130054 6.258671 2.498882 5.014375 0.000000 2.921465 6.231106 6.483180 6.077504 4.930213 6.155049 4.745060 3.451641 5.674153 5.797329 5.847699 3.927504 2.183604 3.447826 1.093533 2.177438 4.820954 6.925438 6.681425 5.019370 2.498812 4.346339 0.000000 0.9072420 0.2580927 0.2340552 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= 176 176 177 177 177 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 33767 LenC2= 5888 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.89D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1179.15791304829 -1178.84712242904 0.310790619244 -1179.41460704707 -0.567484618028 -1179.49101905935 -0.076412012273 -1179.51510264189 -0.024083582543 -1179.52081491641 -0.005712274524 -1179.52132726443 -0.000512348021 -1179.52135624602 -0.000028981583 -1179.52136653395 -0.000010287934 -1179.52141516683 -0.000048632880 -1179.52141495601 0.000000210820 -1179.52141538857 -0.000000432558 -1179.52141558869 -0.000000200122 -1179.52141561403 -0.000000025338 -1179.52141561624 -0.000000002215 -1179.52141561637 -0.000000000126 -1179.52141561640 -0.000000000025 -1179.52141561640 -0.000000000002 -1179.52141562 18 1.175816539205e+03 -5.073182320727e+03 1.568275806550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12292239e-02 -5.08318616e-01 -4.68024418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045475990 -0.007688283 0.005991039 0.021800322 0.057092516 0.045972743 -0.040705153 -0.057070088 -0.004864251 0.030087803 0.065177925 0.002924485 0.005828985 0.005499543 0.027414705 0.013522428 0.003319044 -0.019361351 -0.018126412 -0.010073487 -0.015042116 -0.001587829 0.002537478 0.000667179 -0.033552760 -0.058435836 -0.036269980 0.036866929 0.053365753 -0.001955992 -0.019491104 -0.048850743 0.006206466 -0.005258518 0.013669257 0.004388595 -0.004479292 -0.005219525 -0.003358955 0.001638144 0.005769440 0.002161766 0.000753009 -0.006799665 -0.002111052 -0.022448557 0.003580035 -0.003171618 -0.004940171 -0.003028819 -0.004002802 -0.000439408 -0.000471187 0.001264551 -0.007834881 -0.003959826 -0.006602194 0.002330615 -0.004134779 -0.000163052 -0.002118340 -0.003226695 -0.000366510 0.001294114 0.000640419 0.000565932 0.001384089 -0.001692476 -0.000287588 0.065177925 0.022250588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.54208088307 -1179.54214604267 -0.000065159596 -1179.54214635728 -0.000000314614 -1179.54214677679 -0.000000419513 -1179.54214697372 -0.000000196933 -1179.54214701696 -0.000000043232 -1179.54214701811 -0.000000001153 -1179.54214701819 -0.000000000076 -1179.54214701822 -0.000000000037 -1179.54214701821 0.000000000014 -1179.54214702 10 1.174990764897e+03 -5.037857506747e+03 1.551089930884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V -100.711749 -18.812732 -18.793765 -18.780031 -14.083789 -14.072669 -10.074554 -10.060075 -10.030645 -10.014127 -9.981042 -9.951118 -9.938325 -9.935791 -9.932795 -9.930841 -9.190761 -7.016538 -7.002831 -7.002392 -1.022876 -1.006757 -0.997425 -0.934879 -0.868548 -0.823793 -0.781768 -0.737060 -0.705766 -0.676577 -0.635125 -0.616592 -0.584005 -0.579492 -0.546031 -0.514486 -0.495297 -0.482640 -0.471722 -0.448430 -0.434990 -0.431596 -0.412804 -0.408880 -0.404164 -0.400605 -0.393705 -0.386667 -0.372054 -0.362553 -0.345342 -0.335919 -0.302331 -0.281419 -0.277818 -0.275980 -0.273188 -0.254393 -0.251589 -0.243678 -0.231151 -0.123537 -0.088462 -0.063693 -0.061689 -0.023130 -0.017965 0.024784 0.044156 0.065062 0.068653 0.085982 0.096481 0.097970 0.118653 0.132037 0.138508 0.141951 0.152299 0.167463 0.176796 0.188092 0.191954 0.204339 0.212163 0.226956 0.233193 0.251060 0.259399 0.272538 0.279513 0.297562 0.300235 0.308074 0.316319 0.324196 0.329957 0.334809 0.346202 0.352834 0.357804 0.376941 0.382874 0.387604 0.399507 0.414897 0.419560 0.424262 0.430202 0.457451 0.457637 0.464871 0.477924 0.487848 0.498373 0.512920 0.528784 0.539335 0.554532 0.580256 0.598468 0.606114 0.613572 0.630503 0.641602 0.653958 0.685615 0.702226 0.724544 0.728089 0.736102 0.761357 0.772665 0.784458 0.790101 0.807999 0.821756 0.836000 0.848598 0.864654 0.874907 0.899507 0.914648 0.921638 0.955709 0.972261 0.994471 1.027244 1.060885 1.073926 1.092975 1.148357 1.167092 1.183155 1.241090 1.326140 1.391734 1.446258 1.487640 1.607582 1.628210 1.698703 5.866769 5.898196 5.901749 8.797036 22.249307 22.357578 22.404461 22.472763 22.512163 22.549109 22.598583 22.658007 22.680359 22.756445 31.415127 31.483161 41.475645 41.499162 41.515127 217.698555 137.016887 29.116484 29.116864 29.117509 22.043463 22.044603 15.959043 15.956684 15.955077 15.956668 15.956537 15.954644 15.954664 15.954712 15.954469 15.954299 21.398088 20.479042 20.497505 20.497652 2.246625 2.692645 2.640720 2.273341 2.069690 1.834972 2.227352 1.989147 1.622901 1.973656 1.536921 1.895455 1.596392 1.553112 1.637418 1.476208 1.655664 1.421270 1.396214 1.665223 1.529064 1.428176 2.334657 2.134279 1.723673 1.417208 2.309108 1.738979 1.910764 1.144252 1.853206 1.398634 1.765750 2.149901 2.286128 2.182808 2.299206 1.363523 2.385029 2.009692 1.841529 2.112405 2.198097 1.433674 1.696992 2.640726 2.421294 1.556204 1.531824 1.718321 1.773162 1.358755 1.905572 1.766973 1.556202 1.554259 1.449558 1.593070 1.635594 1.526507 2.108991 1.221057 1.789841 1.727070 1.423242 1.606285 1.734911 1.615018 1.417720 1.401199 1.449947 1.591416 1.719992 1.585296 2.236224 1.438398 1.575839 1.888566 2.058185 2.193461 1.681271 2.111804 1.833025 2.383810 1.789765 2.196012 2.197981 2.040739 1.968726 2.668380 2.191518 2.281912 2.626141 2.978532 2.121226 2.573411 2.167892 2.265158 2.185930 2.344072 3.080647 2.524868 2.584370 2.535761 2.481994 2.452979 3.137944 2.546528 2.530970 2.632029 2.589692 2.684001 2.742091 2.750772 2.630689 2.930318 2.680779 2.661552 2.669497 2.819382 2.748102 2.875702 2.924443 2.870552 2.964896 3.053085 2.958747 3.063913 2.942764 2.872024 3.184384 3.289863 2.744932 2.784005 2.774570 2.948473 3.646074 3.511700 3.634224 5.097789 5.042156 5.167325 16.518791 16.515138 16.579911 34.859743 57.407527 57.397574 57.392629 57.400737 57.406217 57.407392 57.408021 57.396973 57.397570 57.382941 80.073441 80.075664 105.845461 105.846719 105.842066 561.918131 1.174990764897D+03 PT2291.700S 2018-01-28T23:55:46.000+01:00 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 Cl O O O N N C C C C C C C C C C H H H H H H H 0.002773 -0.133533 -0.171075 -0.110474 -0.443991 -0.428489 -0.024954 0.470494 0.175655 0.155413 -0.105289 -0.290285 -0.409852 -0.243438 -0.214668 -0.158404 0.320310 0.355740 0.223243 0.289131 0.222105 0.260693 0.258895 0.00000 -14.07267 -10.07455 -10.06008 -10.03064 -10.01413 -9.98104 -9.95112 -9.93833 -9.93579 -9.93280 -9.93084 -9.19076 -7.01654 -7.00283 -7.00239 -1.02288 -1.00676 -0.99743 -0.93488 -0.86855 -0.82379 -0.78177 -0.73706 -0.70577 -0.67658 -0.63513 -0.61659 -0.58401 -0.57949 -0.54603 -0.51449 -0.49530 -0.48264 -0.47172 -0.44843 -0.43499 -0.43160 -0.41280 -0.40888 -0.40416 -0.40061 -0.39370 -0.38667 -0.37205 -0.36255 -0.34534 -0.33592 -0.30233 -0.28142 -0.27782 -0.27598 -0.27319 -0.25439 -0.25159 -0.24368 -0.23115 -0.12354 -0.08846 -0.06369 -0.06169 -0.02313 -0.01797 0.02478 0.04416 0.06506 0.06865 0.08598 0.09648 0.09797 0.11865 0.13204 0.13851 0.14195 0.15230 0.16746 0.17680 0.18809 0.19195 0.20434 0.21216 0.22696 0.23319 0.25106 0.25940 0.27254 0.27951 0.29756 0.30024 0.30807 0.31632 0.32420 0.32996 0.33481 0.34620 0.35283 0.35780 0.37694 0.38287 0.38760 0.39951 0.41490 0.41956 0.42426 0.43020 0.45745 0.45764 0.46487 0.47792 0.48785 0.49837 0.51292 0.52878 0.53933 0.55453 0.58026 0.59847 0.60611 0.61357 0.63050 0.64160 0.65396 0.68562 0.70223 0.72454 0.72809 0.73610 0.76136 0.77267 0.78446 0.79010 0.80800 0.82176 0.83600 0.84860 0.86465 0.87491 0.89951 0.91465 0.92164 0.95571 0.97226 0.99447 1.02724 1.06088 1.07393 1.09298 1.14836 1.16709 1.18316 1.24109 1.32614 1.39173 1.44626 1.48764 1.60758 1.62821 1.69870 5.86677 5.89820 5.90175 8.79704 22.24931 22.35758 22.40446 22.47276 22.51216 22.54911 22.59858 22.65801 22.68036 22.75645 31.41513 31.48316 41.47565 41.49916 41.51513 217.69856 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97462 1.01035 1.08879 0.92789 1.78252 1.80281 1.80217 0.22885 0.22728 0.22782 0.66621 0.92437 0.91090 0.57462 0.95860 0.97100 1.13255 0.85911 0.98129 0.84840 1.17051 1.06323 1.13569 0.38585 0.29211 0.30735 1.13254 0.85916 0.97933 0.84125 1.08460 1.04720 1.24548 0.31708 0.28506 0.41834 1.13259 0.85905 0.98790 0.85048 1.21131 1.08896 1.05157 0.31962 0.26911 0.35386 1.15909 0.83118 0.81204 0.75526 1.05493 1.05029 1.02523 0.26299 0.24656 0.25516 1.15916 0.83110 0.83120 0.71180 1.05809 1.04316 1.02184 0.27374 0.22294 0.24330 1.17436 0.81378 0.72555 0.66035 0.89436 0.81644 0.86390 0.00816 -0.00565 0.05249 1.17435 0.81393 0.74925 0.42203 0.85855 0.91956 0.81986 -0.19495 -0.20112 0.18460 1.17454 0.81407 0.78792 0.25008 0.80558 0.80978 0.86376 0.11490 0.09210 0.11522 1.17448 0.81440 0.79253 0.12135 0.83704 0.83406 0.82520 0.12466 0.10046 0.19841 1.17471 0.81382 0.80039 0.47779 0.91221 0.80784 0.73256 0.12637 0.08532 0.14897 1.17439 0.81400 0.75642 0.55858 0.91064 0.93591 0.76436 0.00695 0.17787 0.19781 1.17438 0.81403 0.75073 0.56027 0.91824 0.91521 0.78114 0.09480 0.13916 0.25605 1.17437 0.81406 0.75307 0.53401 0.92432 0.90660 0.78764 0.06694 0.04815 0.22227 1.17437 0.81408 0.75289 0.52377 0.90669 0.92478 0.78728 0.00224 0.11850 0.20150 1.17452 0.81398 0.75221 0.65114 0.75656 0.94195 0.83096 -0.03870 0.00675 0.22069 0.48495 0.17542 0.47946 0.15794 0.50500 0.29742 0.51026 0.21889 0.51462 0.23929 0.51065 0.22985 0.51108 0.22998 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 Cl O O O N N C C C C C C C C C C H H H H H H H -0.046656 -0.176099 -0.210029 -0.124475 -0.452727 -0.396337 -0.003752 0.453927 0.172047 0.177410 -0.079983 -0.296920 -0.404001 -0.231450 -0.206091 -0.110052 0.339630 0.362604 0.197580 0.270853 0.246088 0.259499 0.258936 0.00000 -5.47427664e-01 -4.37085329e-01 -3.93997936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3914 -1.1110 -1.0014 2.0428 -107.6623 -106.9505 -97.6616 -6.3008 -1.0385 2.1200 -3.5708 -2.8590 6.4299 -6.3008 -1.0385 2.1200 -136.4020 12.8822 -4.9804 4.8764 57.7648 19.3841 -59.1070 -14.4003 5.3048 18.5475 -4651.7384 -1061.6815 -509.0301 -78.4284 -143.0514 -29.0372 47.6791 -61.3038 2.8123 -961.3520 -763.9928 -279.0300 -17.2767 -17.3607 42.5964 0 -1179.542147 4.925E-9 3.094E-5 -2.6548366,-2.1256161,4.7804527,-4.6845125,-0.7721159,1.5761395 C01 [X(C10H7Cl1N2O3)] -0.5474277 -0.4370853 -0.3939979 @ 0.000048079 -0.000009563 0.000003251 -0.000021190 -0.000040028 -0.000049459 0.000028627 0.000034616 0.000016495 0.000032232 0.000032368 -0.000010777 0.000024705 -0.000008846 0.000009628 0.000007194 0.000027391 0.000024534 -0.000123159 0.000084100 -0.000039850 0.000053124 -0.000009567 0.000030071 0.000057666 0.000004717 0.000078201 -0.000045704 -0.000044973 -0.000042143 0.000004188 -0.000066719 0.000036106 -0.000006715 0.000014880 -0.000003068 -0.000005796 -0.000015977 0.000001236 0.000000934 0.000006283 0.000003489 0.000004318 -0.000004473 -0.000004003 -0.000038858 -0.000004355 -0.000002643 0.000003402 0.000012734 -0.000021938 -0.000007251 -0.000012602 -0.000000007 -0.000009517 0.000002069 -0.000009454 0.000001735 -0.000003337 -0.000002529 -0.000011793 0.000007149 -0.000013138 0.000003247 -0.000003489 0.000001409 0.000000530 -0.000002378 -0.000005411 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247077 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5601.inp" -scrdir="/scratch/" chk=000247077-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 000247077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000039 0.026309 0.006794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.959558e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.2346761368 182 424 182 61 61 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 23 23 23 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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.938200 0.000000 8.787561 4.718399 0.000000 6.703560 3.660550 5.742817 0.000000 6.928863 3.574931 2.382623 3.587775 0.000000 7.785291 2.375188 2.394311 4.471145 2.241366 0.000000 6.162323 2.534137 3.617624 2.505275 1.467926 2.373575 0.000000 4.633590 3.119689 4.675257 2.969594 2.533070 3.490766 1.528792 0.000000 6.881168 1.247427 3.563087 3.407705 2.358694 1.393799 1.585306 2.563329 0.000000 7.855781 3.574520 1.249050 4.616037 1.393687 1.431982 2.407560 3.542819 2.369247 0.000000 6.951142 3.125747 4.512781 1.242062 2.455128 3.369081 1.568487 2.601838 2.523242 3.404826 0.000000 4.106681 3.182638 5.954309 2.965240 3.837796 4.394399 2.548740 1.418766 3.175135 4.762038 3.117744 0.000000 4.103478 4.301263 4.766411 4.175277 2.888972 4.163575 2.563084 1.416070 3.603440 3.868835 3.750690 2.447475 0.000000 2.793597 4.391311 7.057012 4.154436 4.987793 5.615143 3.850094 2.454924 4.468478 5.927069 4.454712 1.410832 2.826876 0.000000 2.790851 5.266447 6.086627 5.095075 4.300592 5.439492 3.863351 2.458293 4.787737 5.236666 4.923077 2.834015 1.412282 2.459248 0.000000 1.821773 5.282415 7.093936 5.062165 5.151140 6.036314 4.340559 2.811821 5.117214 6.103732 5.183378 2.429566 2.425752 1.408031 1.407203 0.000000 7.030981 4.545703 2.702843 3.902815 1.018591 3.214146 2.208372 2.966315 3.354568 2.109216 2.885533 4.315353 2.992505 5.337285 4.335734 5.323631 0.000000 8.504801 2.739354 2.715500 5.349649 3.214073 1.020772 3.367213 4.403033 2.140698 2.153085 4.283743 5.199134 5.037894 6.373663 6.246165 6.809939 4.145451 0.000000 8.006389 3.633876 4.171435 2.072595 2.547347 3.369553 2.238256 3.549038 2.914417 3.244690 1.119460 4.210886 4.559695 5.557859 5.830080 6.223935 2.897781 4.200516 0.000000 4.958942 2.760517 6.261604 2.559775 4.200403 4.434653 2.754674 2.184658 3.072277 5.020016 2.915861 1.092022 3.441170 2.165353 3.925935 3.417040 4.790294 5.168320 3.983617 0.000000 4.954894 4.741564 4.066632 4.689261 2.511532 4.015139 2.781369 2.184916 3.819145 3.387784 4.035486 3.444203 1.094582 3.921126 2.164125 3.413643 2.405781 4.870474 4.622437 4.354215 0.000000 2.923991 4.889862 8.037278 4.643164 5.966555 6.429761 4.727006 3.448015 5.195458 6.873998 5.141836 2.179479 3.920214 1.093375 3.446914 2.177053 6.353803 7.130054 6.258671 2.498882 5.014375 0.000000 2.921465 6.231106 6.483180 6.077504 4.930213 6.155049 4.745060 3.451641 5.674152 5.797330 5.847699 3.927503 2.183604 3.447826 1.093533 2.177438 4.820954 6.925438 6.681425 5.019370 2.498812 4.346339 0.000000 C10H7ClN2O3 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 0 231.57159999999988 AuxInfo=1/0/N:12,13,14,15,11,8,16,9,10,7,1,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:23ClO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s2s6s7;s3s5s6;s4s7;s8;s8;s12;s13;s1s14s15;s5;s6;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9072420 0.2580927 0.2340552 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= 33767 LenC2= 5888 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.89D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1179.16823953572 -1178.68640597249 0.481833563225 -1179.22520501696 -0.538799044467 -1179.52682879295 -0.301623775990 -1179.52805228235 -0.001223489394 -1179.54117811368 -0.013125831335 -1179.54183495887 -0.000656845194 -1179.54202559302 -0.000190634145 -1179.54205718373 -0.000031590706 -1179.54205914368 -0.000001959950 -1179.54215560153 -0.000096457857 -1179.54215470670 0.000000894835 -1179.54215595663 -0.000001249936 -1179.54215603187 -0.000000075241 -1179.54215608771 -0.000000055834 -1179.54215609151 -0.000000003805 -1179.54215609171 -0.000000000198 -1179.54215609174 -0.000000000027 -1179.54215609175 -0.000000000014 -1179.54215609 19 1.174990724736e+03 -5.037857461223e+03 1.551089904259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740756. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 3.28D+02 9.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 8.46D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 7.16D-01 1.53D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.11D-03 3.42D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 2.71D-07 4.07D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 5.23D-11 8.34D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 7.30D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.223 12.017 130.274 2.981 10.748 88.721 326.585 46.474 288.454 10.756 40.956 163.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.200S 2018-01-29T00:01:19.000+01:00 -100.71175 -18.81273 -18.79376 -18.78003 -14.08379 -14.07266 -10.07455 -10.06007 -10.03064 -10.01412 -9.98105 -9.95113 -9.93833 -9.93579 -9.93280 -9.93085 -9.19076 -7.01654 -7.00283 -7.00239 -1.02287 -1.00675 -0.99742 -0.93488 -0.86855 -0.82380 -0.78177 -0.73706 -0.70577 -0.67658 -0.63512 -0.61659 -0.58401 -0.57949 -0.54603 -0.51449 -0.49530 -0.48264 -0.47172 -0.44843 -0.43499 -0.43160 -0.41280 -0.40888 -0.40417 -0.40061 -0.39370 -0.38667 -0.37205 -0.36256 -0.34534 -0.33592 -0.30233 -0.28142 -0.27782 -0.27598 -0.27319 -0.25439 -0.25159 -0.24368 -0.23115 -0.12354 -0.08846 -0.06370 -0.06169 -0.02313 -0.01797 0.02478 0.04415 0.06507 0.06865 0.08598 0.09648 0.09796 0.11865 0.13203 0.13851 0.14195 0.15229 0.16746 0.17680 0.18809 0.19196 0.20434 0.21212 0.22693 0.23319 0.25106 0.25938 0.27253 0.27952 0.29756 0.30023 0.30810 0.31633 0.32419 0.32995 0.33481 0.34620 0.35283 0.35780 0.37694 0.38287 0.38759 0.39950 0.41488 0.41956 0.42424 0.43021 0.45745 0.45764 0.46485 0.47792 0.48785 0.49837 0.51292 0.52878 0.53935 0.55454 0.58025 0.59847 0.60612 0.61358 0.63052 0.64161 0.65396 0.68561 0.70222 0.72455 0.72810 0.73609 0.76136 0.77267 0.78446 0.79009 0.80800 0.82176 0.83600 0.84860 0.86466 0.87491 0.89949 0.91464 0.92163 0.95570 0.97225 0.99447 1.02724 1.06086 1.07393 1.09298 1.14836 1.16709 1.18315 1.24109 1.32616 1.39173 1.44626 1.48765 1.60758 1.62820 1.69870 5.86677 5.89820 5.90175 8.79703 22.24930 22.35758 22.40446 22.47277 22.51216 22.54911 22.59858 22.65801 22.68035 22.75644 31.41512 31.48317 41.47565 41.49916 41.51513 217.69855 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 Cl O O O N N C C C C C C C C C C H H H H H H H -0.046657 -0.176113 -0.210025 -0.124474 -0.452709 -0.396310 -0.003740 0.453800 0.172067 0.177384 -0.079992 -0.296899 -0.403903 -0.231456 -0.206087 -0.110036 0.339625 0.362603 0.197567 0.270848 0.246060 0.259503 0.258942 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 15 16 Cl O O O N N C C C C C C C C C C -0.046657 -0.176113 -0.210025 -0.124474 -0.113084 -0.033706 -0.003740 0.453800 0.172067 0.177384 0.117575 -0.026051 -0.157843 0.028048 0.052856 -0.110036 0.00000 -5.51682036e-01 -4.37632095e-01 -3.87238617e-01 1.89223412e+02 1.20171060e+01 1.30273643e+02 2.98076000e+00 1.07478030e+01 8.87206412e+01 -7.1680 -4.9540 -0.0016 0.0006 0.0007 2.4883 40.2010 42.7622 55.8720 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 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 40.1508 42.7554 55.8555 66.1925 129.3492 154.7983 160.9767 194.7396 251.6390 262.4438 318.2547 341.0766 373.0785 409.1471 423.8011 441.5114 494.5195 510.7672 561.7008 599.6578 608.6171 623.5371 648.9234 682.7534 710.0813 717.3965 727.7749 736.9395 821.3711 826.5533 884.1224 947.4401 960.4502 964.6817 982.3091 999.3907 1005.1385 1076.7508 1097.3867 1130.6686 1170.3698 1194.3435 1217.9486 1300.0867 1302.0190 1318.5146 1356.1531 1369.6816 1375.9997 1393.6716 1478.2809 1584.1707 1599.0608 1648.2341 1694.6577 1731.1019 2893.2650 3148.8207 3168.4183 3174.1715 3193.6151 3583.1420 3600.9072 4.5909 10.2687 5.5073 10.8605 8.2977 9.1593 8.2268 4.4625 5.2915 10.3774 7.0960 5.5771 8.6165 2.9161 7.4007 7.5861 3.6799 1.2287 3.4488 5.6076 7.4218 6.5369 1.3626 4.5111 5.6179 4.7739 6.4896 4.8073 1.6443 1.2458 3.0656 1.3926 3.3121 1.4178 6.9541 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