Gaussian 09 GINC-KIMIK2032 CBGUSER 000252589 EM64L-G09RevD.01 15-Feb-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 247.6122999999999 0 1 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10176.inp" -scrdir="/scratch/" chk=000252589.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 000252589 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 17 5 6 12 18 5 8 9 19 20 7 21 22 10 11 13 23 14 24 15 25 16 26 13 14 27 28 17 29 17 30 31 32 33 1.7279 1.4528 1.4484 1.3779 1.4477 1.5025 1.4072 1.4001 1.1065 1.105 1.5052 1.1072 1.1061 1.4031 1.4035 1.3892 1.0897 1.3982 1.0935 1.3966 1.0947 1.3972 1.0889 1.4116 1.3996 1.0872 1.0842 1.3966 1.0896 1.3967 1.0894 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 5 5 8 2 2 2 4 4 19 2 2 2 7 7 21 6 6 10 4 4 13 4 4 14 7 7 15 7 7 16 3 3 13 8 8 12 9 9 12 10 10 17 11 11 17 1 1 15 3 3 3 31 31 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 6 18 8 9 9 4 19 20 19 20 20 7 21 22 21 22 22 10 11 11 13 23 23 14 24 24 15 25 25 16 26 26 13 14 14 12 27 27 12 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 113.1415 117.8495 119.7952 120.2705 119.9318 105.1916 108.999 108.6304 111.3035 112.6087 109.9208 105.8095 109.3635 108.5823 110.959 112.1425 109.8535 120.5435 119.2883 120.1637 120.4075 120.1038 119.4887 120.7426 119.2228 120.0318 120.2238 119.2402 120.5349 120.1128 120.411 119.4762 112.5191 125.6454 121.8355 118.6962 121.8269 119.4763 118.3833 119.8769 121.7397 118.6368 120.6684 120.6948 118.7065 120.6657 120.6277 118.9676 118.8766 122.1558 110.3481 110.3384 101.7736 111.9569 110.9831 111.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 5 5 5 18 18 12 12 12 8 8 8 9 9 9 5 5 9 9 5 5 8 8 2 2 21 21 22 22 6 6 11 11 6 6 10 10 4 4 23 23 4 4 24 24 7 7 25 25 7 7 26 26 3 3 14 14 3 3 13 13 10 10 29 29 11 11 30 30 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 6 6 6 12 12 18 18 18 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 4 19 20 7 21 22 13 14 31 32 33 2 19 20 2 19 20 13 23 13 23 14 24 14 24 10 11 10 11 10 11 15 25 15 25 16 26 16 26 12 27 12 27 12 28 12 28 17 29 17 29 17 30 17 30 8 27 8 27 9 28 9 28 1 16 1 16 1 15 1 15 176.8197 57.371 -62.3881 174.8338 55.2587 -64.6044 -179.4979 0.5528 61.8921 -62.3562 179.7599 148.6879 -93.4097 30.5455 -31.8772 86.0252 -150.0196 178.7962 -1.1458 -0.6406 179.4174 -179.148 1.4564 0.2861 -179.1095 -19.102 161.6675 99.4183 -79.8122 -137.3172 43.4523 -179.2432 1.1328 -0.0194 -179.6434 179.0463 -0.9848 -0.1872 179.7818 0.5414 -179.7274 -179.5163 0.215 0.1508 -179.7796 179.5415 -0.389 0.188 -179.8718 179.8071 -0.2528 0.2173 -179.8931 -179.7519 0.1377 179.9514 0.2136 -0.0972 -179.835 179.697 -0.3739 -0.2478 179.6813 179.8593 -0.1575 -0.0808 179.9024 179.938 -0.0452 0.0484 -179.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8441 LenP2D= 27016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00628 0.00733 0.00923 0.01042 0.01062 0.01507 0.01526 0.01986 0.02006 0.02032 0.02058 0.02070 0.02084 0.02091 0.02094 0.02101 0.02105 0.02112 0.02119 0.02130 0.02133 0.02134 0.02141 0.02147 0.06334 0.06381 0.07351 0.07519 0.09961 0.10593 0.11361 0.11738 0.13849 0.13905 0.15242 0.15980 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16019 0.16032 0.16323 0.17361 0.22000 0.22021 0.22121 0.22964 0.23099 0.23637 0.24083 0.24973 0.24982 0.24999 0.25198 0.25970 0.26779 0.27858 0.32167 0.32901 0.32976 0.33019 0.33123 0.33909 0.34011 0.34300 0.34390 0.34406 0.34671 0.34847 0.34866 0.34943 0.34970 0.35130 0.35553 0.38083 0.38621 0.40301 0.41140 0.41698 0.41784 0.42233 0.44825 0.45264 0.45382 0.45581 0.45686 0.46180 0.46692 0.49869 0.50187 RFO step: Lambda=-5.81821499D-07. 1 2 3 0.00231940 0.00000561 0.00000000 0.00000166 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45362 2.77672 2.76279 2.65516 2.76711 2.86317 2.68138 2.67083 2.10792 2.10257 2.86833 2.10760 2.10445 2.67489 2.67775 2.65821 2.07355 2.67045 2.06815 2.67115 2.06602 2.66901 2.07321 2.67813 2.67796 2.06770 2.06786 2.65893 2.06716 2.66116 2.06694 2.09311 2.09316 2.07851 1.95695 2.04813 2.09939 2.11332 2.07004 1.90399 1.89947 1.92189 1.93228 1.92994 1.87601 1.90433 1.91375 1.92533 1.92065 1.92688 1.87279 2.11186 2.09245 2.07867 2.11249 2.09296 2.07772 2.11402 2.07411 2.09489 2.10652 2.07489 2.10172 2.11116 2.09730 2.07472 2.01303 2.17613 2.09400 2.09008 2.12135 2.07171 2.08565 2.08328 2.11425 2.07410 2.10698 2.10211 2.06932 2.11024 2.10361 2.07953 2.07707 2.12657 1.94369 1.94395 1.83542 1.91082 1.91443 1.91419 3.03272 0.92273 -1.12948 3.06807 0.96337 -1.09551 -3.13037 0.00473 1.06683 -1.07171 3.13923 2.61962 -1.57375 0.50352 -0.55432 1.53550 -2.67041 3.09786 -0.04709 -0.01219 3.12605 -3.10531 0.05532 0.00447 -3.11808 -0.31461 2.84935 1.78586 -1.33336 -2.43327 0.73069 -3.11577 0.03621 0.00362 -3.12758 3.11141 -0.03322 -0.00823 3.13032 0.00938 3.14014 -3.12888 0.00187 0.00591 -3.13371 3.12823 -0.01138 0.00265 -3.13908 3.13370 -0.00804 0.00638 3.14119 -3.13221 0.00260 3.13670 0.00564 0.00127 -3.12979 3.13956 -0.00405 -0.00881 3.13077 -3.14117 -0.00457 0.00056 3.13716 3.13671 0.00011 0.00188 -3.13472 0.00004 -0.00007 -0.00011 -0.00006 0.00004 0.00007 0.00008 -0.00005 0.00000 -0.00002 0.00015 0.00000 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00011 0.00002 0.00011 -0.00002 0.00011 0.00001 0.00009 0.00007 -0.00001 -0.00003 0.00009 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00008 0.00026 -0.00004 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00007 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00007 -0.00012 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00007 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00054 -0.00003 -0.00005 0.00007 -0.00007 -0.00003 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00008 -0.00002 -0.00001 -0.00003 -0.00014 -0.00004 -0.00013 -0.00004 -0.00002 -0.00002 0.00000 0.00010 0.00001 0.00004 -0.00001 -0.00003 0.00007 0.00001 -0.00009 0.00004 0.00007 -0.00010 0.00011 0.00002 -0.00010 0.00002 0.00007 -0.00012 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00006 0.00006 -0.00003 0.00000 0.00003 -0.00019 0.00008 0.00010 -0.00018 0.00009 0.00009 -0.00014 -0.00016 0.00030 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00064 -0.00073 -0.00056 0.00031 0.00020 0.00040 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00007 0.00015 0.00010 0.00002 0.00010 0.00005 -0.00003 -0.00009 0.00002 -0.00005 0.00004 0.00005 -0.00001 0.00000 0.00020 0.00020 0.00031 0.00030 0.00021 0.00021 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00028 -0.00021 -0.00034 -0.00015 0.00009 0.00018 0.00018 -0.00010 0.00001 -0.00007 0.00039 0.00001 -0.00003 0.00005 0.00003 0.00015 0.00001 0.00024 0.00005 0.00026 -0.00004 0.00027 0.00002 0.00024 0.00013 -0.00005 -0.00009 0.00019 -0.00006 0.00009 -0.00005 -0.00002 -0.00003 0.00002 0.00032 0.00094 -0.00013 -0.00001 0.00014 -0.00003 0.00015 0.00014 -0.00030 -0.00035 0.00040 0.00015 0.00009 -0.00008 -0.00018 -0.00027 0.00029 0.00025 -0.00048 0.00022 0.00002 -0.00007 0.00005 -0.00011 -0.00017 0.00028 -0.00013 -0.00013 0.00026 -0.00009 -0.00017 0.00027 -0.00024 0.00020 0.00005 -0.00013 0.00015 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00006 0.00005 0.00001 -0.00003 -0.00007 0.00010 0.00004 0.00024 -0.00010 0.00034 -0.00025 -0.00030 -0.00185 -0.00156 -0.00222 0.00178 0.00185 0.00149 -0.00098 -0.00010 -0.00004 -0.00068 -0.00038 0.00025 0.00023 0.00032 0.00012 0.00010 0.00019 0.00032 0.00029 0.00045 0.00042 -0.00012 -0.00041 -0.00025 -0.00054 0.00384 0.00404 0.00392 0.00413 0.00401 0.00421 -0.00012 -0.00056 -0.00034 -0.00077 0.00038 0.00046 0.00058 0.00066 -0.00017 0.00001 -0.00014 0.00005 -0.00023 -0.00013 0.00006 0.00016 -0.00012 -0.00012 0.00032 0.00032 -0.00035 -0.00007 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-0.00036 0.00032 0.00038 0.00041 0.00014 0.00020 0.00024 0.00030 0.00020 0.00047 0.00037 -0.00008 -0.00036 -0.00025 -0.00053 0.00404 0.00424 0.00423 0.00444 0.00422 0.00442 -0.00014 -0.00059 -0.00035 -0.00080 0.00041 0.00044 0.00061 0.00064 -0.00021 -0.00002 -0.00011 0.00008 -0.00022 -0.00013 0.00006 0.00015 -0.00012 -0.00013 0.00033 0.00032 -0.00038 -0.00008 -0.00042 -0.00012 0.00057 0.00038 -0.00027 -0.00046 -0.00044 -0.00053 0.00048 0.00039 0.00005 0.00035 0.00006 0.00036 0.00020 -0.00010 -0.00010 -0.00040 3.45445 2.77648 2.76240 2.65508 2.76713 2.86332 2.68148 2.67075 2.10792 2.10250 2.86871 2.10761 2.10443 2.67493 2.67775 2.65835 2.07354 2.67062 2.06819 2.67143 2.06598 2.66929 2.07322 2.67828 2.67806 2.06764 2.06775 2.65898 2.06706 2.66113 2.06685 2.09307 2.09311 2.07852 1.95737 2.04908 2.09929 2.11330 2.07015 1.90403 1.89962 1.92193 1.93202 1.92966 1.87631 1.90459 1.91385 1.92515 1.92049 1.92669 1.87295 2.11206 2.09200 2.07891 2.11252 2.09292 2.07774 2.11395 2.07392 2.09517 2.10642 2.07475 2.10198 2.11109 2.09713 2.07496 2.01274 2.17636 2.09407 2.08995 2.12144 2.07174 2.08566 2.08325 2.11427 2.07387 2.10707 2.10224 2.06908 2.11038 2.10371 2.07936 2.07684 2.12698 1.94375 1.94419 1.83532 1.91111 1.91419 1.91390 3.03023 0.92043 -1.13226 3.07016 0.96542 -1.09362 -3.13136 0.00462 1.06679 -1.07235 3.13887 2.61993 -1.57337 0.50393 -0.55417 1.53571 -2.67018 3.09816 -0.04689 -0.01172 3.12642 -3.10539 0.05497 0.00422 -3.11861 -0.31057 2.85360 1.79009 -1.32893 -2.42905 0.73512 -3.11591 0.03562 0.00327 -3.12838 3.11182 -0.03278 -0.00762 3.13096 0.00917 3.14012 -3.12899 0.00195 0.00569 -3.13383 3.12829 -0.01123 0.00253 -3.13922 3.13403 -0.00772 0.00600 3.14111 -3.13263 0.00248 3.13727 0.00602 0.00100 -3.13025 3.13912 -0.00458 -0.00833 3.13116 -3.14112 -0.00422 0.00063 3.13752 3.13691 0.00001 0.00177 -3.13513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000041 0.008320 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019405e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 17 5 6 12 18 5 8 9 19 20 7 21 22 10 11 13 23 14 24 15 25 16 26 13 14 27 28 17 29 17 30 31 32 33 1.8276 1.4694 1.462 1.405 1.4643 1.5151 1.4189 1.4133 1.1155 1.1126 1.5179 1.1153 1.1136 1.4155 1.417 1.4067 1.0973 1.4131 1.0944 1.4135 1.0933 1.4124 1.0971 1.4172 1.4171 1.0942 1.0943 1.407 1.0939 1.4082 1.0938 1.1076 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 5 5 8 2 2 2 4 4 19 2 2 2 7 7 21 6 6 10 4 4 13 4 4 14 7 7 15 7 7 16 3 3 13 8 8 12 9 9 12 10 10 17 11 11 17 1 1 15 3 3 3 31 31 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 6 18 8 9 9 4 19 20 19 20 20 7 21 22 21 22 22 10 11 11 13 23 23 14 24 24 15 25 25 16 26 26 13 14 14 12 27 27 12 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 112.125 117.3491 120.2859 121.0844 118.6045 109.0908 108.8315 110.116 110.7114 110.5775 107.4872 109.1103 109.6497 110.3134 110.0453 110.4023 107.3028 121.0006 119.8884 119.0987 121.037 119.9179 119.0448 121.1246 118.838 120.0285 120.6949 118.8824 120.42 120.9608 120.1665 118.8725 115.3381 124.6832 119.9776 119.7526 121.5446 118.7 119.4992 119.3629 121.1378 118.837 120.7208 120.4422 118.5631 120.9079 120.5278 119.1483 119.0074 121.8437 111.3654 111.3799 105.162 109.4817 109.6889 109.6751 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 6 5 5 5 18 18 12 12 12 8 8 8 9 9 9 5 5 9 9 5 5 8 8 2 2 21 21 22 22 6 6 11 11 6 6 10 10 4 4 23 23 4 4 24 24 7 7 25 25 7 7 26 26 3 3 14 14 3 3 13 13 10 10 29 29 11 11 30 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 5 5 5 6 6 6 12 12 18 18 18 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 4 19 20 7 21 22 13 14 31 32 33 2 19 20 2 19 20 13 23 13 23 14 24 14 24 10 11 10 11 10 11 15 25 15 25 16 26 16 26 12 27 12 27 12 28 12 28 17 29 17 29 17 30 17 30 8 27 8 27 9 28 9 28 1 16 1 16 1 15 1 173.7618 52.8683 -64.7142 175.7874 55.1968 -62.7683 -179.3569 0.2711 61.125 -61.4044 179.8647 150.0929 -90.1692 28.8495 -31.76 87.9779 -153.0034 177.4944 -2.6982 -0.6982 179.1093 -177.9214 3.1698 0.2562 -178.6527 -18.026 163.256 102.322 -76.3961 -139.4163 41.8657 -178.5204 2.0747 0.2077 -179.1973 178.2709 -1.9034 -0.4716 179.3542 0.5375 179.9165 -179.2716 0.1074 0.3386 -179.5481 179.2346 -0.6521 0.1518 -179.8563 179.5476 -0.4605 0.3656 179.9768 -179.4623 0.1488 179.7197 0.3231 0.0728 -179.3238 179.8834 -0.2319 -0.5047 179.38 -179.9758 -0.2621 0.0323 179.746 179.7203 0.0062 0.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.6122999999999 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.563521 0.000000 11.381900 6.233578 0.000000 8.635515 2.347814 4.151018 0.000000 8.006304 1.452807 5.652501 1.502516 0.000000 6.005179 1.448375 7.672746 3.683554 2.421230 0.000000 4.500124 2.356135 8.341294 4.689036 3.692971 1.505217 0.000000 9.873071 3.612697 3.605592 1.407195 2.517734 4.860463 5.937856 0.000000 8.231735 2.692830 3.707169 1.400068 2.517648 4.101557 4.762021 2.430328 0.000000 3.989937 2.654582 7.844973 4.690582 4.081543 2.526065 1.403115 5.905722 4.506254 0.000000 3.990273 3.656351 9.690361 5.997422 4.894291 2.510505 1.403545 7.254998 6.058651 2.432641 0.000000 10.307503 4.875860 1.377910 2.779380 4.281799 6.308550 7.034725 2.409484 2.403001 6.634377 8.381693 0.000000 10.656245 4.718498 2.319697 2.426736 3.797571 6.068300 7.009502 1.389216 2.809007 6.784594 8.361607 1.411565 0.000000 9.142103 4.058620 2.470869 2.432414 3.807393 5.481416 6.041764 2.817028 1.398231 5.599794 7.343468 1.399582 2.456732 0.000000 2.696953 4.038670 8.813915 5.992752 5.471242 3.808946 2.427321 7.195134 5.646071 1.396560 2.811365 7.692827 7.974083 6.597441 0.000000 2.695783 4.761020 10.499051 7.068215 6.104914 3.798368 2.426869 8.344020 6.955434 2.809543 1.397169 9.250295 9.359631 8.138185 2.444845 0.000000 1.727921 4.886360 10.085303 7.041560 6.319087 4.277288 2.772204 8.293902 6.756501 2.402132 2.403601 8.924533 9.166109 7.790968 1.396565 1.396655 0.000000 11.421587 6.901675 1.447730 5.074736 6.553321 8.336953 8.816303 4.824950 4.268854 8.189994 10.119959 2.420401 3.661970 2.873417 8.997516 10.793576 10.266323 0.000000 8.445269 2.093233 6.132651 2.165614 1.106490 2.653451 4.041294 3.079487 3.027455 4.684698 5.045770 4.787594 4.316538 4.290548 6.052710 6.338456 6.739043 7.007889 0.000000 8.323703 2.087439 6.143352 2.180631 1.105010 2.686685 3.998295 2.699071 3.401855 4.433169 5.151961 4.819080 4.067844 4.577861 5.815025 6.382301 6.635306 7.178643 1.810677 0.000000 6.473586 2.094564 8.080026 4.020230 2.642059 1.107235 2.164244 4.970618 4.721785 3.126186 2.969351 6.718907 6.266205 6.076757 4.355585 4.242661 4.777703 8.881215 2.955728 2.429845 0.000000 6.504027 2.083843 8.019611 4.011935 2.703348 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2.553559 1.415491 6.208557 4.868497 0.000000 4.108308 3.737932 10.046581 6.153767 4.951363 2.540733 1.417004 7.409546 6.321955 2.441798 0.000000 10.993806 5.050717 1.405048 2.841608 4.356145 6.473465 7.353949 2.442496 2.444865 7.104812 8.698036 0.000000 11.221902 4.847257 2.384737 2.459723 3.843621 6.177373 7.250957 1.406665 2.821104 7.174029 8.585041 1.417205 0.000000 9.807675 4.209901 2.499683 2.461559 3.853076 5.634053 6.350749 2.823356 1.413141 6.043938 7.663220 1.417114 2.454315 0.000000 2.797288 4.165439 9.441434 6.303914 5.620026 3.853734 2.458521 7.548585 6.071019 1.413512 2.826247 8.258854 8.438538 7.137347 0.000000 2.796281 4.874689 10.975197 7.288507 6.199968 3.846385 2.462092 8.571226 7.298827 2.832113 1.412377 9.674797 9.675985 8.563802 2.460430 0.000000 1.827579 5.018757 10.680602 7.327306 6.453230 4.332289 2.814762 8.606827 7.167435 2.428239 2.424841 9.457036 9.587084 8.310518 1.407046 1.408227 0.000000 12.219401 7.074969 1.464290 5.143807 6.631943 8.512944 9.164912 4.892436 4.299568 8.694321 10.483408 2.451261 3.724127 2.887329 9.635563 11.289723 10.884287 0.000000 8.634315 2.112213 6.216017 2.176072 1.115463 2.624372 4.056387 3.080451 3.070935 4.773348 5.042483 4.843321 4.334094 4.335354 6.159821 6.373253 6.821917 7.072827 0.000000 8.574136 2.126394 6.224981 2.172226 1.112631 2.736755 4.088861 2.687788 3.427078 4.583672 5.229248 4.865463 4.078950 4.608201 5.980277 6.491710 6.783020 7.244673 1.796689 0.000000 6.607343 2.116117 8.275838 4.084225 2.652971 1.115292 2.169850 5.036694 4.845930 3.166228 2.965476 6.880480 6.371852 6.225836 4.400967 4.257359 4.814147 9.064130 2.904122 2.481012 0.000000 6.635607 2.123216 8.168103 4.063693 2.722535 1.113625 2.173146 5.245040 4.517649 3.380675 2.740869 6.777389 6.490596 5.920772 4.570316 4.117910 4.838832 8.799619 2.433466 3.167668 1.795228 0.000000 10.711968 4.067369 4.547826 2.184131 2.754078 5.082018 6.374934 1.097273 3.433475 6.610101 7.606019 3.431938 2.163661 3.920535 7.980746 8.829077 8.968089 5.851699 3.204150 2.474771 4.955001 5.386146 0.000000 7.868284 2.481265 4.668283 2.165046 2.745172 3.771560 4.328602 3.424340 1.094416 4.134454 5.572327 3.438676 3.915399 2.177753 5.260239 6.462717 6.306924 4.962865 3.173542 3.748991 4.584297 4.027232 4.334676 0.000000 4.978515 2.368533 7.384574 4.215944 3.729629 2.747223 2.166534 5.407465 4.059169 1.093291 3.427940 6.164953 6.273934 5.148298 2.181344 3.925309 3.425195 7.729479 4.478195 4.129299 3.335606 3.671749 5.885498 3.430335 0.000000 4.962997 4.128272 10.487278 6.447596 5.117293 2.749594 2.184933 7.652628 6.751054 3.439998 1.097098 9.110535 8.896796 8.133974 3.923274 2.166757 3.416088 10.998560 4.997183 5.340052 3.012704 2.582846 7.750740 6.060934 4.338126 0.000000 12.220049 5.822874 2.562799 3.458741 4.731133 7.103916 8.223264 2.187778 3.915084 8.160672 9.552534 2.166802 1.094178 3.436632 9.427356 10.664004 10.584004 4.023560 5.181149 4.792723 7.191648 7.417370 2.511959 5.009372 7.250340 9.832895 0.000000 9.802960 4.837727 2.791074 3.444529 4.719783 6.221266 6.745523 3.917463 2.170452 6.306607 8.011534 2.193025 3.453351 1.094265 7.250874 8.787215 8.428924 2.584301 5.157175 5.554045 6.930276 6.486234 5.014640 2.497413 5.432274 8.549006 4.347923 0.000000 2.925275 4.796975 9.434679 6.697447 6.220780 4.736689 3.452174 7.887160 6.327081 2.185043 3.920105 8.351479 8.641702 7.233362 1.093892 3.448180 2.176249 9.521811 6.867328 6.588814 5.273382 5.513025 8.389613 5.542368 2.525916 5.017094 9.613168 7.243100 0.000000 2.924612 5.859060 12.012793 8.275433 7.127141 4.725441 3.456160 9.555825 8.307402 3.925858 2.185907 10.704394 10.689232 9.584659 3.448476 1.093777 2.178130 12.320075 7.202111 7.394136 5.060581 4.841408 9.775737 7.456690 5.019060 2.504054 11.674190 9.796251 4.346596 0.000000 11.541880 6.865297 2.133714 5.192030 6.629854 8.308274 8.800196 5.116813 4.222455 8.177417 10.127662 2.773973 4.089241 2.872219 9.011789 10.827033 10.301758 1.107627 7.193677 7.247500 8.886793 8.698106 6.114101 4.752168 7.186244 10.737446 4.514915 2.377227 8.795321 11.872285 0.000000 12.133156 7.034642 2.133913 5.196487 6.620833 8.420687 9.070269 5.126740 4.223317 8.681223 10.322447 2.776190 4.097137 2.872763 9.618257 11.135064 10.794342 1.107652 6.914725 7.359639 9.065312 8.582931 6.129309 4.757012 7.793772 10.790009 4.527273 2.377163 9.564773 12.126908 1.808885 0.000000 13.256834 8.132053 2.048515 6.124809 7.629996 9.575057 10.244596 5.716991 5.366717 9.756147 11.572059 3.328981 4.433038 3.960454 10.681180 12.375604 11.947530 1.099901 8.063865 8.183597 10.090502 9.865003 6.596245 6.059497 8.773445 12.086010 4.492086 3.677909 10.528701 13.410425 1.804863 1.804730 0.000000 0.8757706 0.1088629 0.0988917 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8294 LenP2D= 26480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1189.73708787029 -1189.81712333508 -0.080035464786 -1189.97858302214 -0.161459687064 -1189.98777075444 -0.009187732296 -1190.01195230156 -0.024181547123 -1190.01287822857 -0.000925927008 -1190.01291809123 -0.000039862662 -1190.01292918335 -0.000011092121 -1190.01293338563 -0.000004202279 -1190.01293353606 -0.000000150429 -1190.01293369379 -0.000000157725 -1190.01293387153 -0.000000177748 -1190.01293387969 -0.000000008161 -1190.01293388007 -0.000000000377 -1190.01293388007 0.000000000000 -1190.01293388011 -0.000000000037 -1190.01293388 16 1.185971504559e+03 -5.329809143812e+03 1.686155596675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44223262e-01 -5.58760899e-01 4.26883363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032424878 0.032669285 -0.004447577 0.001133503 0.002166222 -0.000684731 -0.011182543 0.001910323 -0.004358978 0.002500988 -0.010271634 -0.001134180 0.002781327 0.007480340 -0.000411616 -0.005736882 0.006190421 -0.001023517 -0.000928421 -0.010235326 0.003990911 0.001553250 -0.005608310 -0.000785435 0.007917142 0.002675317 0.006095160 -0.010436118 0.000897231 -0.005081556 0.000457687 -0.002410960 0.001238832 -0.007279664 -0.009468874 -0.006524409 0.000626439 0.000327260 0.000603696 -0.000683370 0.003536607 0.001072707 -0.002218539 0.003633525 -0.002936832 0.005769491 -0.003552604 0.003704189 -0.015333657 -0.015138625 0.001854015 -0.010765067 -0.004822578 -0.006688803 -0.000386179 -0.005408541 0.002865518 -0.003941178 -0.005379944 -0.001452741 0.002246192 -0.005180034 -0.000444103 0.004902146 -0.004088999 0.002685072 0.000817278 -0.004556636 -0.001699878 0.000380711 -0.000580043 -0.000514812 0.001316036 -0.000701258 0.001227739 0.000787220 -0.004327129 0.002800668 -0.003954843 0.000187811 -0.001960625 -0.000693086 0.006295081 0.002188038 0.000205904 0.002812256 -0.001401278 0.003194956 0.000557008 0.001095157 0.004705109 0.008044209 -0.000857969 0.000685119 0.004518261 0.008253280 -0.000865827 0.007830337 0.002734061 0.032669285 0.006695764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1190.02502040209 -1190.02515350257 -0.000133100478 -1190.02515125301 0.000002249557 -1190.02515517399 -0.000003920979 -1190.02511475162 0.000040422372 -1190.02511487614 -0.000000124520 -1190.02511498446 -0.000000108325 -1190.02511522535 -0.000000240886 -1190.02511523334 -0.000000007989 -1190.02511523364 -0.000000000301 -1190.02511523369 -0.000000000052 -1190.02511523370 -0.000000000005 -1190.02511523 12 1.185054972448e+03 -5.271133205607e+03 1.657282910515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698867 -18.791576 -18.773216 -9.965350 -9.963305 -9.958498 -9.954176 -9.950816 -9.925224 -9.921115 -9.919307 -9.918673 -9.911977 -9.910858 -9.908183 -9.905949 -9.903874 -9.902918 -9.177901 -7.003594 -6.989961 -6.989651 -0.966773 -0.945032 -0.807637 -0.778006 -0.762844 -0.710545 -0.689198 -0.686137 -0.678867 -0.648449 -0.615575 -0.590702 -0.562675 -0.551763 -0.529008 -0.521608 -0.479884 -0.465165 -0.453318 -0.436565 -0.429353 -0.421328 -0.413454 -0.412117 -0.402679 -0.398777 -0.386301 -0.383775 -0.379497 -0.373919 -0.363190 -0.344325 -0.333781 -0.332438 -0.319587 -0.313140 -0.312278 -0.283628 -0.281645 -0.276213 -0.272172 -0.265076 -0.237801 -0.227348 -0.221093 -0.211355 -0.189658 -0.049368 -0.044317 -0.038487 -0.027778 -0.011486 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0.11958 0.10389 -0.37805 0.01913 -0.00397 0.27450 -0.22629 0.00008 0.00002 0.00095 -0.00408 -0.02003 -0.01285 0.01617 -0.12129 -0.02952 0.01502 -0.00215 0.00212 0.00169 -0.00733 -0.01729 -0.00896 -0.05038 0.00509 0.05503 0.00594 -0.00873 -0.00087 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 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08670 0.92873 1.79080 1.79424 1.80255 0.22831 0.22813 0.22776 0.77045 0.81332 0.91609 0.74000 0.80914 0.97803 1.13238 0.85937 0.94218 0.92723 0.94677 1.12264 1.34166 0.18164 0.37936 0.46773 1.13233 0.85936 0.94545 0.90149 1.10707 1.04332 1.27808 0.32527 0.22047 0.45421 1.17435 0.81403 0.75220 0.40865 0.88418 0.89639 0.81929 -0.10820 -0.17769 0.10716 1.17439 0.81412 0.74194 0.66045 0.79014 0.84724 0.96016 0.04309 0.13224 0.20758 1.17437 0.81414 0.74154 0.65414 0.76341 0.89330 0.94633 0.03322 0.12796 0.19696 1.17439 0.81400 0.75640 0.41020 0.89339 0.87660 0.81737 -0.12368 -0.09772 0.07096 1.17439 0.81407 0.75078 0.54869 0.89945 0.91268 0.80006 0.07396 0.20758 0.21887 1.17439 0.81398 0.74983 0.58153 0.91724 0.89983 0.79267 0.14306 0.08698 0.22866 1.17439 0.81401 0.75275 0.57000 0.93355 0.87096 0.80585 0.17267 0.08252 0.21152 1.17438 0.81409 0.75094 0.54799 0.89805 0.89403 0.82282 0.03950 0.21412 0.22486 1.17448 0.81404 0.77681 0.31817 0.78741 0.90009 0.83784 0.01190 -0.08089 0.14015 1.17434 0.81411 0.74912 0.54227 0.92270 0.88566 0.81880 0.13835 0.07763 0.22980 1.17432 0.81412 0.74600 0.52494 0.89284 0.92002 0.82384 0.02915 0.17899 0.23933 1.17438 0.81408 0.75346 0.51724 0.88445 0.90999 0.82111 -0.05772 0.19189 0.19397 1.17438 0.81409 0.75310 0.51687 0.93066 0.86704 0.81873 0.16758 0.00160 0.17407 1.17452 0.81399 0.75183 0.63962 0.82234 0.83888 0.86791 -0.00452 0.03103 0.16448 1.17435 0.81432 0.74819 0.68645 0.97025 0.72409 0.94069 0.22710 0.07316 0.18008 0.51197 0.28849 0.51444 0.27730 0.51100 0.28463 0.51276 0.27951 0.51619 0.25402 0.51254 0.22827 0.51023 0.20863 0.51512 0.25126 0.51176 0.23846 0.51570 0.24474 0.51165 0.23404 0.51190 0.23364 0.51170 0.26703 0.51178 0.26768 0.51311 0.24250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.067135 -0.300974 -0.267047 0.429643 -0.371348 -0.345386 0.408073 -0.400522 -0.388165 -0.388209 -0.380790 0.320008 -0.352776 -0.343556 -0.202847 -0.218138 -0.100088 -0.538675 0.199534 0.208256 0.204364 0.207728 0.229784 0.259192 0.281139 0.233614 0.249775 0.239559 0.254318 0.254462 0.221269 0.220543 0.244394 0.00000 -7.02433258e-01 -6.06442250e-01 4.73713356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7854 -1.5414 1.2041 2.6483 -123.1723 -98.2858 -113.6860 -19.5448 1.3991 -1.6931 -11.4576 13.4289 -1.9713 -19.5448 1.3991 -1.6931 -201.0249 -44.6917 -26.9052 -84.7539 -10.3308 24.8170 -26.2291 -17.6660 -14.5569 -27.2314 -11906.9195 -1485.9920 -353.3672 -1112.8493 -265.8357 -502.7738 27.6662 -361.3755 25.0945 -2013.1006 -1988.2366 -299.6958 4.2062 -103.3260 -146.0967 0 -1190.0251152 4.714E-9 5.696E-5 -8.518472,9.984074,-1.465602,-14.5310741,1.0402108,-1.2587448 C01 [X(C15H15Cl1O2)] -0.7024333 -0.6064423 0.4737134 @ 0.000032995 0.000027482 -0.000001087 0.000042349 -0.000177504 -0.000019441 0.000147406 -0.000030432 0.000046196 -0.000025202 0.000127582 0.000039024 0.000163793 -0.000028764 0.000024964 -0.000182334 -0.000058798 0.000032939 0.000088473 0.000153072 -0.000026410 -0.000009367 -0.000063379 -0.000004512 0.000097331 -0.000051911 0.000002676 -0.000114401 0.000022541 0.000011417 -0.000035005 -0.000139307 0.000012185 -0.000095608 0.000093938 -0.000064768 -0.000087172 -0.000098907 -0.000067692 -0.000051838 0.000055507 0.000025076 0.000020097 0.000082056 -0.000046084 0.000089102 0.000051769 0.000026287 0.000029122 -0.000003621 0.000022000 -0.000004756 0.000013355 0.000025367 -0.000026339 0.000022123 0.000011018 -0.000034963 0.000048690 -0.000019048 0.000030751 0.000008376 -0.000002458 -0.000017314 0.000053957 0.000005461 0.000008606 -0.000008369 0.000009078 0.000024873 -0.000025825 0.000015320 0.000011869 -0.000037891 -0.000002267 -0.000022919 -0.000020419 -0.000016214 0.000002961 0.000014924 0.000008462 0.000005687 -0.000033371 -0.000013180 0.000001810 -0.000011537 0.000005664 -0.000006401 0.000006694 -0.000006896 -0.000028730 -0.000003101 -0.000029483 -0.000049973 0.000002797 -0.000005714 -0.000004902 0.000008274 0.000002121 247.6122999999999 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000252589 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16420.inp" -scrdir="/scratch/" chk=000252589-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 000252589 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000071 0.090851 0.030130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.717083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.7702017797 218 504 218 69 69 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.6122999999999 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796836 0.000000 12.144974 6.433680 0.000000 9.039931 2.431248 4.243480 0.000000 8.246257 1.469377 5.757294 1.515127 0.000000 6.159831 1.462006 7.866331 3.750690 2.432017 0.000000 4.642341 2.427830 8.697151 4.855600 3.757057 1.517853 0.000000 10.314211 3.705416 3.685835 1.418923 2.545064 4.931043 6.114376 0.000000 8.766332 2.821878 3.764622 1.413344 2.550363 4.229317 5.018434 2.435389 0.000000 4.111925 2.760685 8.359659 4.959862 4.209606 2.553558 1.415491 6.208557 4.868497 0.000000 4.108309 3.737931 10.046580 6.153767 4.951363 2.540732 1.417004 7.409546 6.321955 2.441798 0.000000 10.993806 5.050717 1.405048 2.841608 4.356145 6.473465 7.353949 2.442495 2.444866 7.104812 8.698036 0.000000 11.221902 4.847257 2.384736 2.459723 3.843621 6.177373 7.250957 1.406665 2.821104 7.174029 8.585041 1.417204 0.000000 9.807676 4.209901 2.499683 2.461558 3.853075 5.634053 6.350749 2.823356 1.413141 6.043938 7.663220 1.417115 2.454315 0.000000 2.797289 4.165439 9.441434 6.303914 5.620027 3.853734 2.458521 7.548585 6.071019 1.413513 2.826247 8.258854 8.438538 7.137347 0.000000 2.796281 4.874689 10.975197 7.288507 6.199969 3.846385 2.462092 8.571226 7.298827 2.832113 1.412378 9.674797 9.675985 8.563802 2.460430 0.000000 1.827579 5.018757 10.680602 7.327307 6.453230 4.332289 2.814762 8.606828 7.167435 2.428240 2.424841 9.457037 9.587084 8.310519 1.407047 1.408227 0.000000 12.219401 7.074968 1.464290 5.143807 6.631943 8.512944 9.164912 4.892435 4.299567 8.694321 10.483407 2.451261 3.724127 2.887329 9.635563 11.289723 10.884287 0.000000 8.634315 2.112213 6.216018 2.176072 1.115464 2.624372 4.056386 3.080451 3.070936 4.773348 5.042482 4.843322 4.334095 4.335354 6.159821 6.373252 6.821917 7.072827 0.000000 8.574136 2.126394 6.224981 2.172226 1.112630 2.736756 4.088861 2.687788 3.427078 4.583672 5.229248 4.865463 4.078951 4.608200 5.980277 6.491710 6.783021 7.244672 1.796688 0.000000 6.607343 2.116117 8.275838 4.084225 2.652971 1.115292 2.169850 5.036694 4.845929 3.166227 2.965476 6.880480 6.371852 6.225836 4.400967 4.257359 4.814147 9.064130 2.904121 2.481012 0.000000 6.635608 2.123216 8.168103 4.063693 2.722535 1.113625 2.173146 5.245040 4.517649 3.380675 2.740869 6.777389 6.490596 5.920772 4.570316 4.117910 4.838832 8.799619 2.433466 3.167667 1.795228 0.000000 10.711968 4.067369 4.547827 2.184131 2.754077 5.082018 6.374933 1.097273 3.433475 6.610100 7.606019 3.431938 2.163662 3.920535 7.980746 8.829077 8.968089 5.851700 3.204150 2.474770 4.955000 5.386146 0.000000 7.868284 2.481265 4.668283 2.165046 2.745173 3.771560 4.328602 3.424340 1.094417 4.134454 5.572326 3.438677 3.915399 2.177754 5.260238 6.462717 6.306924 4.962864 3.173543 3.748991 4.584297 4.027232 4.334677 0.000000 4.978515 2.368533 7.384574 4.215944 3.729629 2.747223 2.166534 5.407465 4.059169 1.093290 3.427939 6.164953 6.273934 5.148299 2.181344 3.925309 3.425195 7.729479 4.478195 4.129300 3.335605 3.671749 5.885498 3.430336 0.000000 4.962997 4.128273 10.487278 6.447597 5.117294 2.749594 2.184934 7.652629 6.751055 3.439998 1.097098 9.110536 8.896797 8.133975 3.923274 2.166757 3.416088 10.998560 4.997183 5.340052 3.012705 2.582846 7.750741 6.060934 4.338126 0.000000 12.220050 5.822875 2.562799 3.458741 4.731133 7.103916 8.223264 2.187778 3.915084 8.160672 9.552534 2.166802 1.094178 3.436632 9.427356 10.664005 10.584005 4.023560 5.181150 4.792723 7.191648 7.417370 2.511960 5.009372 7.250341 9.832896 0.000000 9.802960 4.837727 2.791074 3.444528 4.719783 6.221266 6.745522 3.917463 2.170451 6.306606 8.011533 2.193025 3.453351 1.094266 7.250873 8.787214 8.428924 2.584301 5.157175 5.554044 6.930276 6.486234 5.014640 2.497413 5.432274 8.549006 4.347924 0.000000 2.925276 4.796974 9.434679 6.697447 6.220780 4.736689 3.452173 7.887160 6.327080 2.185043 3.920105 8.351479 8.641702 7.233362 1.093891 3.448180 2.176250 9.521810 6.867328 6.588814 5.273382 5.513025 8.389613 5.542368 2.525915 5.017094 9.613168 7.243099 0.000000 2.924612 5.859060 12.012793 8.275433 7.127142 4.725441 3.456161 9.555825 8.307402 3.925858 2.185907 10.704395 10.689232 9.584659 3.448476 1.093778 2.178130 12.320075 7.202111 7.394137 5.060581 4.841409 9.775737 7.456690 5.019060 2.504054 11.674191 9.796251 4.346596 0.000000 11.541880 6.865297 2.133713 5.192031 6.629855 8.308275 8.800196 5.116813 4.222456 8.177417 10.127662 2.773973 4.089241 2.872219 9.011789 10.827033 10.301759 1.107626 7.193677 7.247500 8.886793 8.698107 6.114102 4.752169 7.186245 10.737447 4.514915 2.377227 8.795321 11.872285 0.000000 12.133156 7.034642 2.133913 5.196486 6.620833 8.420687 9.070269 5.126740 4.223317 8.681223 10.322446 2.776190 4.097136 2.872763 9.618256 11.135063 10.794342 1.107652 6.914725 7.359639 9.065312 8.582931 6.129310 4.757011 7.793772 10.790010 4.527273 2.377164 9.564772 12.126907 1.808884 0.000000 13.256834 8.132053 2.048515 6.124809 7.629996 9.575057 10.244596 5.716991 5.366717 9.756146 11.572058 3.328981 4.433038 3.960454 10.681180 12.375604 11.947530 1.099901 8.063866 8.183597 10.090502 9.865003 6.596245 6.059497 8.773445 12.086011 4.492087 3.677909 10.528700 13.410425 1.804862 1.804730 0.000000 C15H15ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.6122999999999 AuxInfo=1/0/N:18,10,11,8,9,15,16,13,14,6,5,7,4,17,12,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33ClOOC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s6;s4;s4;s7;s7;s3;s8s12;s9s12;s10;s11;s1s15s16;s3;s5;s5;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8757705 0.1088629 0.0988917 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= 10153 NPrTT= 51143 LenC2= 8294 LenP2D= 26480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1189.77397428892 -1189.84310614303 -0.069131854112 -1189.99388266056 -0.150776517529 -1190.00129011647 -0.007407455909 -1190.02384064312 -0.022550526643 -1190.02492111986 -0.001080476746 -1190.02496295449 -0.000041834630 -1190.02497377500 -0.000010820507 -1190.02511263110 -0.000138856105 -1190.02511249722 0.000000133885 -1190.02511288433 -0.000000387113 -1190.02511300850 -0.000000124167 -1190.02511301722 -0.000000008722 -1190.02511301754 -0.000000000321 -1190.02511301758 -0.000000000033 -1190.02511301761 -0.000000000031 -1190.02511302 16 1.185054945035e+03 -5.271133210353e+03 1.657282950521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185791. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.07D+02 9.52D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.19D+02 1.72D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.91D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.32D-04 2.94D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.45D-08 2.39D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.40D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.51D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.393 -1.550 181.431 15.969 -0.752 101.393 406.482 1.363 348.539 47.509 -2.849 176.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.600S 2018-02-15T23:02:29.000+01:00 -100.69887 -18.79157 -18.77321 -9.96536 -9.96330 -9.95850 -9.95418 -9.95081 -9.92523 -9.92112 -9.91932 -9.91868 -9.91198 -9.91086 -9.90818 -9.90594 -9.90387 -9.90291 -9.17790 -7.00359 -6.98996 -6.98965 -0.96677 -0.94503 -0.80764 -0.77800 -0.76285 -0.71055 -0.68920 -0.68614 -0.67886 -0.64845 -0.61557 -0.59070 -0.56268 -0.55176 -0.52901 -0.52161 -0.47988 -0.46518 -0.45332 -0.43656 -0.42935 -0.42133 -0.41346 -0.41211 -0.40268 -0.39878 -0.38630 -0.38378 -0.37949 -0.37392 -0.36319 -0.34433 -0.33378 -0.33244 -0.31959 -0.31314 -0.31228 -0.28363 -0.28164 -0.27621 -0.27217 -0.26508 -0.23780 -0.22735 -0.22109 -0.21135 -0.18966 -0.04937 -0.04432 -0.03849 -0.02777 -0.01149 0.04413 0.04807 0.08269 0.08400 0.09080 0.09334 0.09948 0.10060 0.10761 0.13575 0.14432 0.14587 0.14695 0.15469 0.15973 0.16447 0.16802 0.17554 0.17856 0.17944 0.18274 0.18938 0.19689 0.20718 0.21692 0.22039 0.23099 0.24227 0.24377 0.25385 0.26549 0.28119 0.28894 0.29316 0.29718 0.29971 0.30080 0.31677 0.32256 0.32698 0.33219 0.33967 0.34596 0.35236 0.35862 0.36318 0.36990 0.37276 0.38680 0.39025 0.39393 0.40007 0.40436 0.40673 0.41068 0.41724 0.42225 0.42481 0.42736 0.43307 0.43975 0.44384 0.46540 0.48309 0.48735 0.49812 0.50120 0.51013 0.51960 0.54936 0.59018 0.61594 0.62389 0.63228 0.63334 0.64630 0.65948 0.69109 0.69298 0.70962 0.72368 0.73428 0.74106 0.78094 0.78406 0.78625 0.82132 0.85187 0.86149 0.88340 0.89058 0.91985 0.92777 0.93284 0.95037 0.95579 0.96611 0.98141 1.01362 1.01586 1.03149 1.04395 1.04544 1.05224 1.06761 1.08402 1.10263 1.12293 1.13756 1.16835 1.17983 1.19277 1.21756 1.26330 1.28844 1.33208 1.36025 1.36906 1.45051 1.47628 1.76794 1.78556 5.87880 5.90955 5.91405 8.80677 22.27903 22.32789 22.49915 22.51200 22.52499 22.55510 22.56598 22.57811 22.60121 22.63505 22.66175 22.68832 22.71693 22.76941 22.78470 41.53195 41.55827 217.70758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.067152 -0.301029 -0.267066 0.429564 -0.371301 -0.345237 0.407981 -0.400494 -0.388159 -0.388157 -0.380817 0.320057 -0.352712 -0.343574 -0.202890 -0.218128 -0.100063 -0.538677 0.199528 0.208240 0.204341 0.207695 0.229768 0.259233 0.281114 0.233648 0.249766 0.239517 0.254342 0.254469 0.221267 0.220532 0.244395 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 17 18 Cl O O C C C C C C C C C C C C C C C -0.067152 -0.301029 -0.267066 0.429564 0.036467 0.066799 0.407981 -0.170726 -0.128926 -0.107043 -0.147169 0.320057 -0.102946 -0.104057 0.051452 0.036340 -0.100063 0.147517 0.00000 -7.17999261e-01 -6.01440292e-01 4.56540112e-01 2.51393427e+02 -1.54998309e+00 1.81431138e+02 1.59689174e+01 -7.52438737e-01 1.01393149e+02 -3.4080 -1.5097 -0.0021 -0.0020 -0.0018 6.0103 16.7425 20.4952 26.8144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6602 20.4538 26.7954 55.9613 76.8493 82.8847 111.2907 135.7764 165.4399 198.1447 225.6962 236.8016 270.4984 298.5647 333.9018 346.5756 365.5692 407.0731 412.8161 437.6176 478.7502 499.1479 511.4696 549.6137 625.0872 628.9624 646.2778 698.6823 709.9867 733.0608 799.2439 810.8809 819.0012 823.2204 836.9532 838.5356 935.0632 942.5617 943.2457 964.5218 976.2012 988.2743 999.7021 1002.6223 1006.0494 1024.1966 1056.3476 1071.5847 1108.6344 1112.4455 1113.4686 1156.3736 1175.8120 1180.4162 1190.3466 1201.3743 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