Gaussian 09 GINC-KIMIK2019 CBGUSER 000238666 EM64L-G09RevD.01 11-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 278.96567 0 1 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9994.inp" -scrdir="/scratch/" chk=000238666.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 000238666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 9 11 7 20 8 21 10 22 11 23 8 10 13 9 14 12 15 11 16 17 18 19 2.1506 1.4393 1.4278 1.44 0.9814 1.436 0.9914 1.4195 0.992 1.4029 0.9888 1.5459 1.5442 1.1185 1.5487 1.1191 1.5219 1.1213 1.5453 1.12 1.1139 1.1056 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 3 3 3 8 8 10 4 4 4 7 7 9 2 2 2 8 8 12 5 5 5 7 7 11 2 2 2 6 6 10 1 1 1 9 9 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 8 10 13 10 13 13 7 9 14 9 14 14 8 12 15 12 15 15 7 11 16 11 16 16 6 10 17 10 17 17 9 18 19 18 19 19 119.1705 110.5925 110.2752 110.2518 113.1027 106.5891 103.1068 110.5442 116.5453 109.7186 110.0362 103.0059 107.6797 108.7492 117.0227 108.7857 111.0585 115.1432 104.6248 101.7441 112.9593 109.8198 111.9864 109.8887 109.2737 103.7508 111.7584 109.9195 111.9461 110.662 108.0092 102.2521 113.3865 106.3079 115.6615 111.9315 107.3904 108.629 110.451 112.1626 105.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 20 20 20 21 21 21 22 22 22 23 23 23 3 3 3 10 10 10 13 13 13 3 3 3 8 8 8 13 13 13 4 4 4 7 7 7 14 14 14 2 2 2 8 8 8 15 15 15 5 5 5 7 7 7 16 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 8 12 15 6 10 17 8 10 13 7 9 14 7 11 16 2 10 17 4 9 14 4 9 14 4 9 14 5 11 16 5 11 16 5 11 16 2 12 15 2 12 15 2 12 15 1 18 19 1 18 19 1 18 19 2 6 17 2 6 17 2 6 17 -24.053 100.5447 -142.7473 -62.7831 61.8744 -175.6748 83.3297 -153.4301 -35.854 166.8159 -68.9174 51.5112 70.7425 -52.2218 -171.7716 94.5706 -26.9686 -155.1474 -111.3675 130.7478 3.911 134.2187 16.334 -110.5028 8.3521 -109.5326 123.6306 142.3041 -96.2067 28.7283 -101.3363 20.1529 145.088 24.371 145.8602 -89.2047 -131.8989 107.9853 -17.8094 -16.5756 -136.6913 97.514 109.1387 -10.977 -136.7717 171.3274 51.7223 -66.2718 -62.6975 177.6974 59.7033 61.9244 -57.6807 -175.6748 64.492 -172.4947 -49.3211 -57.3519 65.6614 -171.165 178.8467 -58.14 65.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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= 4371 NPrTT= 21798 LenC2= 4259 LenP2D= 15143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 2.34D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00481 0.00534 0.00723 0.01164 0.01225 0.01322 0.01969 0.02821 0.03285 0.04255 0.04504 0.04669 0.04887 0.05161 0.05382 0.05570 0.05729 0.06344 0.06583 0.07298 0.07795 0.07897 0.09069 0.09352 0.11117 0.12186 0.14021 0.15847 0.15980 0.16080 0.16315 0.17189 0.17374 0.17851 0.18297 0.18574 0.18799 0.19693 0.22276 0.25809 0.27400 0.27641 0.29218 0.30919 0.31454 0.31639 0.31664 0.31815 0.32215 0.33015 0.33304 0.34231 0.36657 0.38566 0.40124 0.41693 0.42438 0.44505 0.49171 0.49604 0.50677 0.51799 RFO step: Lambda=-4.38464207D-07. 1 2 0.00129550 0.00000085 0.00000084 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.21857 2.83153 2.80933 2.81539 1.87066 2.77683 1.88207 2.75516 1.88207 2.71737 1.89893 2.94332 2.92595 2.08563 2.95600 2.09860 2.90061 2.08919 2.91662 2.08233 2.07973 2.07585 2.07842 2.00997 1.91496 1.89576 1.87307 1.92266 1.90464 1.81162 1.93928 2.01791 1.88618 1.90407 1.83116 1.93422 1.92110 2.03424 1.87366 1.86782 2.01388 1.78917 1.84083 1.98348 1.89026 1.94068 1.95005 1.92984 1.86182 1.88391 1.88553 1.95310 1.96295 1.84219 1.78607 1.95853 1.91471 1.99207 1.96553 1.82014 1.84512 1.94036 1.94584 1.94129 -0.26574 1.89951 -2.35098 -1.04352 1.09744 -3.09673 1.15243 -2.96991 -0.92570 2.98330 -1.09024 0.97248 1.54877 -0.54995 -2.67744 1.99716 -0.07687 -2.31062 -1.89143 2.24530 0.15211 2.35837 0.21192 -1.88127 0.21943 -1.92702 2.26298 2.66624 -1.49152 0.62353 -1.53181 0.59361 2.70866 0.59761 2.72303 -1.44510 -2.49470 1.72891 -0.43689 -0.40266 -2.46224 1.65516 1.69366 -0.36593 -2.53172 3.02396 0.98858 -1.18847 -1.07390 -3.10928 0.99685 1.06433 -0.97106 3.13508 0.89070 3.03449 -1.05659 -1.24717 0.89662 3.08873 2.96356 -1.17584 1.01627 0.00010 -0.00006 0.00008 -0.00009 -0.00008 -0.00004 -0.00001 0.00005 0.00001 0.00021 -0.00002 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00010 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00008 0.00005 0.00006 -0.00002 -0.00003 0.00003 0.00004 0.00001 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00006 -0.00001 0.00011 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00006 -0.00005 0.00002 0.00011 -0.00008 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00005 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00036 0.00004 0.00016 -0.00001 0.00001 0.00007 0.00009 0.00008 0.00005 0.00016 0.00006 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00008 0.00003 -0.00005 0.00000 -0.00002 -0.00005 -0.00003 0.00013 -0.00006 0.00002 0.00005 -0.00027 -0.00013 0.00007 -0.00001 0.00008 0.00004 -0.00005 -0.00006 0.00006 0.00003 0.00000 -0.00005 0.00002 -0.00008 -0.00011 0.00004 0.00006 0.00009 -0.00001 0.00006 0.00000 -0.00009 -0.00006 -0.00004 0.00012 -0.00005 -0.00006 0.00013 -0.00010 -0.00022 0.00034 0.00005 -0.00015 -0.00017 -0.00003 -0.00004 0.00033 0.00007 0.00002 -0.00003 0.00013 -0.00007 0.00035 0.00050 0.00057 0.00054 0.00006 0.00005 0.00014 -0.00011 -0.00008 -0.00017 -0.00001 0.00019 -0.00001 -0.00005 -0.00008 -0.00006 -0.00009 -0.00013 -0.00011 -0.00012 -0.00015 -0.00013 0.00024 0.00025 0.00033 0.00017 0.00018 0.00026 0.00024 0.00025 0.00033 0.00007 0.00023 0.00014 0.00003 0.00019 0.00010 -0.00002 0.00014 0.00005 0.00010 0.00028 -0.00011 -0.00004 0.00014 -0.00025 0.00012 0.00030 -0.00009 0.00008 -0.00009 -0.00019 0.00004 -0.00013 -0.00024 0.00005 -0.00012 -0.00023 0.00044 -0.00002 0.00005 -0.00018 -0.00010 -0.00003 0.00000 0.00016 -0.00002 0.00054 0.00001 -0.00017 -0.00019 -0.00001 -0.00022 -0.00004 0.00011 -0.00005 -0.00028 0.00004 -0.00004 -0.00002 -0.00006 0.00025 -0.00001 0.00021 0.00010 0.00073 -0.00010 -0.00006 0.00029 -0.00001 0.00020 -0.00031 -0.00044 0.00011 -0.00010 -0.00023 0.00006 0.00058 -0.00026 -0.00058 -0.00013 0.00047 0.00029 0.00014 -0.00035 0.00000 0.00006 0.00007 0.00010 0.00013 0.00014 0.00004 -0.00031 0.00036 -0.00043 0.00017 0.00036 -0.00039 -0.00022 0.00002 0.00001 0.00019 0.00191 0.00193 0.00179 -0.00141 -0.00086 -0.00079 0.00101 0.00091 0.00065 0.00017 -0.00034 0.00038 0.00044 0.00059 0.00040 -0.00090 -0.00130 -0.00146 0.00134 0.00169 0.00104 0.00149 0.00184 0.00119 0.00175 0.00210 0.00145 -0.00033 -0.00052 -0.00027 -0.00050 -0.00069 -0.00044 -0.00050 -0.00068 -0.00043 -0.00173 -0.00113 -0.00185 -0.00241 -0.00180 -0.00253 -0.00204 -0.00143 -0.00216 0.00001 0.00025 -0.00001 -0.00044 -0.00019 -0.00046 0.00040 0.00065 0.00038 -0.00016 0.00025 0.00011 0.00024 0.00065 0.00050 0.00000 0.00041 0.00027 0.00081 0.00002 0.00021 -0.00018 -0.00009 0.00004 0.00009 0.00025 0.00003 0.00071 0.00007 -0.00019 -0.00015 0.00001 -0.00026 -0.00004 0.00019 -0.00002 -0.00033 0.00004 -0.00006 -0.00007 -0.00010 0.00038 -0.00007 0.00023 0.00015 0.00046 -0.00023 0.00002 0.00028 0.00007 0.00024 -0.00036 -0.00051 0.00017 -0.00006 -0.00023 0.00001 0.00060 -0.00033 -0.00069 -0.00009 0.00053 0.00039 0.00012 -0.00029 0.00000 -0.00002 0.00001 0.00006 0.00025 0.00008 -0.00002 -0.00018 0.00026 -0.00065 0.00051 0.00041 -0.00054 -0.00039 -0.00001 -0.00002 0.00052 0.00199 0.00195 0.00177 -0.00128 -0.00092 -0.00044 0.00151 0.00148 0.00119 0.00023 -0.00029 0.00052 0.00033 0.00051 0.00023 -0.00090 -0.00111 -0.00147 0.00129 0.00161 0.00098 0.00140 0.00171 0.00108 0.00164 0.00196 0.00132 -0.00009 -0.00027 0.00007 -0.00033 -0.00051 -0.00017 -0.00025 -0.00043 -0.00010 -0.00166 -0.00090 -0.00172 -0.00237 -0.00161 -0.00243 -0.00206 -0.00129 -0.00211 0.00011 0.00054 -0.00012 -0.00047 -0.00005 -0.00070 0.00052 0.00095 0.00029 -0.00008 0.00017 -0.00009 0.00028 0.00052 0.00027 0.00005 0.00029 0.00004 4.21938 2.83155 2.80954 2.81521 1.87057 2.77687 1.88217 2.75541 1.88210 2.71808 1.89900 2.94313 2.92579 2.08564 2.95573 2.09856 2.90080 2.08917 2.91629 2.08237 2.07966 2.07578 2.07832 2.01035 1.91489 1.89599 1.87322 1.92312 1.90441 1.81163 1.93956 2.01798 1.88642 1.90370 1.83065 1.93439 1.92104 2.03401 1.87367 1.86842 2.01355 1.78848 1.84073 1.98401 1.89064 1.94081 1.94976 1.92984 1.86180 1.88391 1.88560 1.95335 1.96303 1.84217 1.78589 1.95878 1.91405 1.99258 1.96594 1.81960 1.84473 1.94034 1.94581 1.94181 -0.26375 1.90146 -2.34921 -1.04480 1.09652 -3.09717 1.15394 -2.96843 -0.92451 2.98353 -1.09053 0.97300 1.54910 -0.54944 -2.67721 1.99626 -0.07798 -2.31209 -1.89014 2.24691 0.15309 2.35977 0.21363 -1.88019 0.22107 -1.92507 2.26430 2.66615 -1.49180 0.62360 -1.53214 0.59310 2.70849 0.59736 2.72260 -1.44520 -2.49636 1.72801 -0.43860 -0.40503 -2.46384 1.65273 1.69160 -0.36722 -2.53383 3.02408 0.98912 -1.18858 -1.07438 -3.10933 0.99615 1.06485 -0.97011 3.13537 0.89063 3.03465 -1.05668 -1.24689 0.89714 3.08899 2.96361 -1.17555 1.01631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000041 0.004616 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.770998e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 9 11 7 20 8 21 10 22 11 23 8 10 13 9 14 12 15 11 16 17 18 19 2.2324 1.4984 1.4866 1.4898 0.9899 1.4694 0.9959 1.458 0.9959 1.438 1.0049 1.5575 1.5483 1.1037 1.5642 1.1105 1.5349 1.1055 1.5434 1.1019 1.1005 1.0985 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 7 8 10 11 3 3 3 8 8 10 4 4 4 7 7 9 2 2 2 8 8 12 5 5 5 7 7 11 2 2 2 6 6 10 1 1 1 9 9 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 8 10 13 10 13 13 7 9 14 9 14 14 8 12 15 12 15 15 7 11 16 11 16 16 6 10 17 10 17 17 9 18 19 18 19 19 115.1628 109.7193 108.6189 107.3189 110.1604 109.1279 103.7981 111.1128 115.6176 108.0702 109.095 104.9178 110.8224 110.0707 116.5536 107.353 107.0181 115.387 102.512 105.4717 113.6453 108.3037 111.1931 111.7297 110.5717 106.6746 107.9398 108.0331 111.9044 112.4686 105.5496 102.3345 112.2152 109.7045 114.1371 112.6165 104.2863 105.7176 111.1743 111.4883 111.2278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 9 9 9 20 20 20 21 21 21 22 22 22 23 23 23 3 3 3 10 10 10 13 13 13 3 3 3 8 8 8 13 13 13 4 4 4 7 7 7 14 14 14 2 2 2 8 8 8 15 15 15 5 5 5 7 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 12 15 6 10 17 8 10 13 7 9 14 7 11 16 2 10 17 4 9 14 4 9 14 4 9 14 5 11 16 5 11 16 5 11 16 2 12 15 2 12 15 2 12 15 1 18 19 1 18 19 1 18 19 2 6 17 2 6 17 2 6 -15.2258 108.8337 -134.7011 -59.7892 62.8787 -177.4297 66.0294 -170.1632 -53.0388 170.9302 -62.4663 55.719 88.738 -31.5101 -153.4059 114.4286 -4.4044 -132.3889 -108.3711 128.6459 8.7153 135.1249 12.1419 -107.7887 12.5726 -110.4104 129.659 152.7644 -85.4581 35.7257 -87.7663 34.0113 155.195 34.2405 156.0181 -82.7982 -142.9356 99.059 -25.0317 -23.0705 -141.0758 94.8334 97.0394 -20.966 -145.0567 173.2603 56.6415 -68.0941 -61.5301 -178.1489 57.1155 60.9813 -55.6375 179.6269 51.0335 173.8633 -60.5381 -71.4573 51.3726 176.9711 169.7995 -67.3706 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.96567 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.317474 0.000000 5.512192 3.911241 0.000000 3.598586 3.562524 3.235549 0.000000 6.532573 2.846199 3.500188 4.036250 0.000000 5.084192 2.328218 3.161554 4.556021 3.672011 0.000000 4.999452 2.889432 1.440012 2.334772 2.427144 3.057144 0.000000 3.461767 2.522712 2.394675 1.436049 3.436183 3.130971 1.545871 0.000000 3.063652 1.439314 3.656812 2.410677 3.532649 2.946371 2.638836 1.548653 0.000000 5.811141 2.406457 2.338078 3.620947 1.419546 2.465197 1.544177 2.628272 2.965644 0.000000 5.262384 1.427848 3.230021 4.109338 2.418927 1.402925 2.557645 2.851296 2.472599 1.545299 0.000000 2.150551 2.343929 4.499614 3.415877 4.919412 3.178605 3.841989 2.559942 1.521913 4.159069 3.277645 0.000000 5.557591 3.627640 2.110712 2.279837 2.477959 4.137890 1.118493 2.192603 3.299034 2.195223 3.451309 4.639404 0.000000 3.180664 3.200940 2.340913 2.085125 4.341963 3.132716 2.180899 1.119101 2.212734 3.285887 3.343760 2.579755 2.946484 0.000000 3.262366 1.996468 4.432636 2.414448 3.711033 3.972545 3.211272 2.198445 1.121285 3.554249 3.244161 2.202563 3.546033 3.040098 0.000000 6.718767 3.395453 2.357659 4.493389 2.006296 2.771131 2.194813 3.500845 4.006952 1.119958 2.221684 5.071533 2.741068 3.949138 4.663834 0.000000 6.107524 1.988607 4.211355 5.120815 2.698325 2.021529 3.559649 3.927390 3.330087 2.262642 1.113896 4.015474 4.340741 4.444365 3.940908 2.681572 0.000000 2.696032 2.526973 5.443726 4.302999 5.325790 3.635888 4.685460 3.517156 2.171291 4.735311 3.625479 1.105628 5.455257 3.666323 2.534203 5.667228 4.095265 0.000000 2.712802 2.671391 4.248048 3.962873 5.148160 2.584446 3.917145 2.840966 2.191245 4.144179 3.148820 1.103660 4.879641 2.524317 3.131388 4.874728 3.885539 1.764317 0.000000 5.717169 4.701521 0.981436 3.225299 4.173287 4.092629 2.007736 2.771342 4.227412 3.183916 4.162866 5.047466 2.263547 2.605986 4.897273 3.194845 5.163877 6.061048 4.856520 0.000000 2.893108 4.020483 3.972455 0.991379 4.937958 5.044051 3.222932 2.007923 2.667745 4.477056 4.742009 3.282875 3.263439 2.310359 2.582718 5.370853 5.750257 4.156253 3.915398 3.903226 0.000000 6.066514 2.443273 4.002815 3.744886 0.991952 3.900237 2.705400 3.293615 3.075928 1.993467 2.548933 4.505921 2.716737 4.319102 3.004800 2.858458 2.822512 4.802461 4.927723 4.637304 4.559884 0.000000 4.885120 2.841024 2.408886 4.164216 3.888318 0.988761 2.652240 2.750818 3.033942 2.513969 2.008589 3.277147 3.764795 2.504967 4.116537 2.722603 2.856573 3.984626 2.613700 3.278826 4.645730 4.197728 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1.11183 1.15976 1.18106 1.19306 1.26540 1.39214 1.41563 1.56979 1.61114 1.75497 1.79605 1.84323 12.88305 22.36413 22.49165 22.52851 22.58240 22.60723 22.63368 41.46188 41.48065 41.51360 41.53712 41.55739 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 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 -18.78687 -18.78470 -18.78203 -18.77758 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03525 0.95361 0.95389 0.83053 1.06284 0.69389 0.47747 0.85121 0.02926 0.02382 0.03337 1.13230 0.85940 0.94114 0.88315 1.13272 1.07934 1.23990 0.30742 0.26488 0.38556 1.13228 0.85954 0.93891 0.90955 1.31404 1.06410 1.08706 0.50357 0.28637 0.36104 1.13231 0.85948 0.94232 0.91468 1.13146 1.13660 1.18808 0.34253 0.36541 0.42332 1.13229 0.85950 0.94343 0.89829 1.14159 1.33820 0.98312 0.37420 0.52195 0.22417 1.13226 0.85951 0.94316 0.88275 1.30188 1.12150 1.05208 0.51808 0.33184 0.27316 1.17444 0.81398 0.74440 0.60593 0.86820 0.89753 0.78921 0.10371 0.12861 0.09062 1.17442 0.81400 0.74184 0.57189 0.90249 0.80099 0.85744 0.08440 0.09487 0.10630 1.17446 0.81398 0.74663 0.53423 0.85546 0.75204 0.94729 0.00707 0.07442 0.18788 1.17440 0.81402 0.74548 0.56815 0.92880 0.87162 0.76962 0.18161 -0.00254 0.09001 1.17453 0.81402 0.76885 0.52524 0.80105 0.98701 0.71516 0.06917 0.22821 0.07643 1.17444 0.81407 0.72681 0.83080 0.85208 0.81125 0.95132 0.17996 0.19573 0.27641 0.50324 0.19447 0.50897 0.23172 0.50663 0.20535 0.50468 0.21106 0.51117 0.21784 0.50506 0.17697 0.50519 0.18261 0.48740 0.14827 0.48138 0.17414 0.48231 0.16650 0.47842 0.14758 -0.5625 -2.3584 0.3050 2.4437 -92.7245 -84.0085 -89.0108 -3.4376 4.1455 -3.5294 -4.1432 4.5728 -0.4296 -3.4376 4.1455 -3.5294 151.8455 93.0822 1.4100 51.2672 27.0432 10.8747 43.7639 34.9151 6.8019 -3.4494 -2531.8949 -1004.9305 -419.5501 -434.5208 96.9481 -364.1471 -34.0212 50.2316 -34.9198 -522.1238 -509.6282 -277.9606 20.1966 47.7864 -138.2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.96567 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445340 0.000000 5.734197 3.953315 0.000000 3.559579 3.759444 3.336626 0.000000 6.418954 2.734756 3.658246 4.048782 0.000000 5.234824 2.431424 2.787340 4.428510 3.742408 0.000000 5.106471 2.954685 1.489842 2.400735 2.488890 2.840405 0.000000 3.551021 2.588773 2.483202 1.469435 3.359254 2.965635 1.557536 0.000000 3.158312 1.498379 3.732853 2.498049 3.330987 2.989630 2.655384 1.564245 0.000000 5.920762 2.412956 2.391098 3.682715 1.457967 2.475499 1.548345 2.628434 2.941151 0.000000 5.413625 1.486633 3.094024 4.186962 2.467620 1.437970 2.500327 2.825660 2.519818 1.543407 0.000000 2.232370 2.365944 4.638072 3.431254 4.774074 3.356278 3.903645 2.594003 1.534934 4.222455 3.379975 0.000000 5.589648 3.717866 2.149950 2.323540 2.566139 3.930789 1.103669 2.170348 3.292162 2.175665 3.424837 4.654748 0.000000 3.338569 3.117977 2.409393 2.124279 4.252332 2.757342 2.165870 1.110532 2.167252 3.243679 3.157016 2.567223 2.936305 0.000000 3.324082 2.085947 4.469617 2.509785 3.382503 4.015672 3.176390 2.180670 1.105549 3.446281 3.293216 2.192075 3.489778 3.009724 0.000000 6.886429 3.393436 2.401854 4.516260 2.064427 2.830354 2.160542 3.508595 3.999993 1.101922 2.205736 5.196351 2.641291 3.954035 4.544871 0.000000 6.265054 2.029847 4.019148 5.231421 2.793223 2.084738 3.498000 3.904647 3.387106 2.232147 1.100544 4.109445 4.333037 4.234911 4.038327 2.598913 0.000000 2.720372 2.575306 5.583545 4.320417 5.157388 3.966002 4.751675 3.547605 2.186499 4.810518 3.807091 1.098492 5.472394 3.644039 2.520953 5.805125 4.297378 0.000000 2.742884 2.681178 4.378738 3.918863 5.114726 2.792575 3.986580 2.844020 2.191464 4.280264 3.263356 1.099854 4.900103 2.428455 3.111831 5.107140 3.973802 1.814186 0.000000 5.699873 4.674320 0.989911 3.200904 4.412583 3.590906 2.048119 2.714439 4.173524 3.271147 3.990129 4.982186 2.389405 2.488959 4.843601 3.322731 4.964669 6.007202 4.740365 0.000000 2.763469 4.135423 4.091632 0.995950 4.878394 4.882214 3.278781 2.021300 2.691555 4.504557 4.764773 3.207937 3.314884 2.360574 2.642276 5.386804 5.800279 4.070574 3.765605 3.882297 0.000000 5.908269 2.161625 4.191711 3.979030 0.995946 3.804794 2.886291 3.292926 2.827184 1.995520 2.434041 4.217642 3.068182 4.232163 2.715781 2.846171 2.713236 4.441836 4.702174 4.920021 4.668324 0.000000 5.371604 3.063167 1.903683 4.114593 3.845033 1.004869 2.382055 2.745043 3.284905 2.418754 2.018300 3.786452 3.451554 2.408401 4.292491 2.594163 2.815443 4.579881 3.228115 2.672257 4.644829 4.102185 0.000000 1.2085954 0.2785396 0.2648522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 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 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= 4371 NPrTT= 21798 LenC2= 4261 LenP2D= 15140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 2.42D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -621.784119719603 -621.795417926231 -0.011298206628 -621.999899185961 -0.204481259730 -622.001769550352 -0.001870364392 -622.004409332235 -0.002639781883 -622.004573876347 -0.000164544112 -622.004585760780 -0.000011884432 -622.004586247954 -0.000000487174 -622.004586424787 -0.000000176833 -622.004586427626 -0.000000002840 -622.004586428443 -0.000000000816 -622.004586428521 -0.000000000078 -622.004586428516 0.000000000005 -622.004586429 13 6.119488976419e+02 -3.047280979378e+03 1.017149008918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.21295493e-01 -9.27875364e-01 1.19986394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010895093 -0.013415152 0.000401144 -0.006728344 0.024271574 -0.025276908 0.013869489 -0.007393308 0.025248390 -0.000242433 -0.025928153 -0.015573437 0.009451840 0.009717797 -0.030702277 -0.005290073 -0.002456829 0.033024090 0.001285867 0.006251872 0.004793996 -0.003889161 -0.000333839 -0.006394725 -0.004479296 -0.005184232 -0.007436662 0.007087472 0.007166400 0.007966339 0.011952883 0.010116896 -0.000568552 -0.004567543 0.020385202 0.005940067 -0.007309833 0.007722550 0.002252166 0.002170417 0.008873515 -0.002093747 -0.000998553 -0.007632111 0.011324972 -0.012582222 -0.004883491 -0.001429179 0.006991253 -0.009927367 -0.000913856 0.000151505 -0.004835635 -0.002851652 0.001443100 -0.004702608 -0.001201255 -0.000189772 -0.006482770 0.001915389 -0.002042714 0.000004247 -0.000438322 -0.000922474 0.001518171 0.000598820 0.005733684 -0.002852728 0.001415198 0.033024090 0.010499593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.025740687096 -622.025760126493 -0.000019439396 -622.025759702175 0.000000424318 -622.025760437814 -0.000000735640 -622.025760447327 -0.000000009513 -622.025760453494 -0.000000006167 -622.025760453767 -0.000000000273 -622.025760453781 -0.000000000014 -622.025760453798 -0.000000000017 -622.025760454 9 6.113422253637e+02 -3.033646961045e+03 1.010642924245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 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 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 -18.802328 -18.799222 -18.780757 -18.780610 -18.773447 -10.018085 -9.987547 -9.983471 -9.979873 -9.974160 -9.961185 -0.995302 -0.965214 -0.949689 -0.944728 -0.928085 -0.745895 -0.725757 -0.676755 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03711 0.95261 0.94861 0.82558 1.06075 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0.21386 0.50772 0.17902 0.50554 0.17143 0.48089 0.14678 0.47855 0.18637 0.47693 0.15915 0.45976 0.15346 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 I O O O O O C C C C C C H H H H H H H H H H H 0.022333 -0.269232 -0.483110 -0.434103 -0.441479 -0.440767 -0.181572 -0.122982 -0.065824 -0.152860 -0.128560 -0.777478 0.302077 0.238857 0.283636 0.286795 0.269872 0.313261 0.323036 0.372333 0.335076 0.363917 0.386774 0.00000 -1.61986469e-01 -5.98729547e-01 3.30618859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4117 -1.5218 0.8403 1.7865 -91.8632 -84.0171 -91.0586 -2.3257 6.0009 -5.0738 -2.8836 4.9625 -2.0789 -2.3257 6.0009 -5.0738 158.2398 108.5249 18.9303 52.8156 36.2809 16.6218 42.0825 34.1910 15.6583 -3.0040 -2591.3710 -1037.8297 -468.3574 -443.3139 16.7280 -377.0995 -44.6010 6.5758 -51.6208 -541.5846 -531.3800 -271.8800 16.0646 27.8965 -155.9693 0 -622.0257605 5.404E-9 7.343E-5 -2.1438696,3.6895068,-1.5456372,-1.7290658,4.4615536,-3.7722494 C01[X(C6H11I1O5)] -0.1619865 -0.5987295 0.3306189 @ -0.000100199 -0.000048306 -0.000006828 -0.000111372 -0.000088481 -0.000028300 -0.000089040 -0.000039939 -0.000045294 0.000028104 0.000060389 0.000052592 -0.000011423 -0.000001295 -0.000017902 -0.000026564 -0.000045353 0.000177653 -0.000046303 -0.000082096 -0.000028336 -0.000034207 0.000124791 0.000072761 0.000032093 -0.000139880 -0.000026951 -0.000060873 -0.000000029 0.000128822 0.000273003 -0.000002281 -0.000221317 0.000114311 0.000215056 0.000031464 0.000014649 0.000035270 -0.000016520 0.000035633 -0.000054908 -0.000008361 0.000017591 0.000073861 -0.000004485 0.000034313 -0.000017561 0.000002093 -0.000025644 0.000000826 0.000029225 -0.000024037 -0.000028536 -0.000014799 -0.000024400 -0.000020673 -0.000036276 0.000008676 0.000071254 -0.000011532 0.000006602 -0.000023961 -0.000030471 0.000012369 0.000004214 -0.000025267 -0.000023283 0.000007638 0.000028028 278.96567 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000238666 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11IO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.96567 0 1 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3128.inp" -scrdir="/scratch/" chk=000238666-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 000238666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000081 0.070023 0.017310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.6360037686 143 327 143 47 47 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 0 278.96567 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445341 0.000000 5.734198 3.953316 0.000000 3.559579 3.759444 3.336627 0.000000 6.418954 2.734757 3.658246 4.048782 0.000000 5.234823 2.431424 2.787340 4.428510 3.742408 0.000000 5.106472 2.954685 1.489843 2.400736 2.488889 2.840406 0.000000 3.551022 2.588773 2.483202 1.469436 3.359253 2.965635 1.557536 0.000000 3.158312 1.498379 3.732853 2.498049 3.330987 2.989630 2.655384 1.564246 0.000000 5.920762 2.412956 2.391099 3.682715 1.457966 2.475500 1.548345 2.628434 2.941152 0.000000 5.413625 1.486633 3.094025 4.186963 2.467621 1.437970 2.500328 2.825660 2.519818 1.543408 0.000000 2.232370 2.365944 4.638072 3.431254 4.774074 3.356278 3.903645 2.594003 1.534934 4.222455 3.379976 0.000000 5.589648 3.717866 2.149951 2.323541 2.566138 3.930789 1.103669 2.170348 3.292162 2.175664 3.424837 4.654747 0.000000 3.338569 3.117978 2.409393 2.124280 4.252332 2.757343 2.165871 1.110533 2.167252 3.243680 3.157017 2.567223 2.936305 0.000000 3.324083 2.085948 4.469617 2.509786 3.382504 4.015672 3.176391 2.180671 1.105550 3.446281 3.293217 2.192075 3.489778 3.009725 0.000000 6.886429 3.393436 2.401853 4.516260 2.064427 2.830354 2.160542 3.508595 3.999993 1.101922 2.205736 5.196351 2.641290 3.954036 4.544871 0.000000 6.265054 2.029846 4.019148 5.231421 2.793223 2.084738 3.498000 3.904647 3.387107 2.232147 1.100544 4.109445 4.333036 4.234912 4.038327 2.598913 0.000000 2.720372 2.575306 5.583545 4.320417 5.157388 3.966001 4.751674 3.547605 2.186498 4.810517 3.807091 1.098492 5.472394 3.644038 2.520953 5.805124 4.297378 0.000000 2.742884 2.681177 4.378738 3.918863 5.114725 2.792574 3.986580 2.844020 2.191464 4.280264 3.263356 1.099854 4.900103 2.428455 3.111831 5.107139 3.973802 1.814186 0.000000 5.699873 4.674320 0.989911 3.200904 4.412582 3.590906 2.048119 2.714439 4.173524 3.271147 3.990129 4.982186 2.389405 2.488959 4.843602 3.322730 4.964669 6.007201 4.740365 0.000000 2.763469 4.135423 4.091632 0.995949 4.878394 4.882214 3.278782 2.021300 2.691555 4.504557 4.764774 3.207936 3.314884 2.360574 2.642276 5.386804 5.800279 4.070574 3.765605 3.882297 0.000000 5.908269 2.161626 4.191711 3.979030 0.995946 3.804795 2.886291 3.292926 2.827185 1.995520 2.434041 4.217643 3.068181 4.232164 2.715781 2.846172 2.713236 4.441836 4.702174 4.920021 4.668325 0.000000 5.371604 3.063167 1.903683 4.114593 3.845033 1.004869 2.382055 2.745043 3.284905 2.418755 2.018300 3.786452 3.451554 2.408401 4.292491 2.594163 2.815443 4.579880 3.228115 2.672256 4.644829 4.102186 0.000000 C6H11IO5 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 0 278.96567 AuxInfo=1/0/N:12,9,8,7,10,11,1,4,3,5,6,2/rA:23IOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s8;s5s7;s2s6s10;s1s9;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2085953 0.2785396 0.2648522 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= 4371 NPrTT= 21798 LenC2= 4261 LenP2D= 15140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 2.42D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -621.828019020965 -621.831294256575 -0.003275235610 -622.020151018856 -0.188856762281 -622.022746251238 -0.002595232382 -622.025435416616 -0.002689165378 -622.025682205310 -0.000246788694 -622.025695774464 -0.000013569154 -622.025696394661 -0.000000620196 -622.025696625901 -0.000000231241 -622.025696630956 -0.000000005055 -622.025696632791 -0.000000001835 -622.025696632904 -0.000000000113 -622.025696632917 -0.000000000013 -622.025696633 13 6.113420450685e+02 -3.033646934303e+03 1.010643188833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 939524096 MDV= 886433246 LenX= 886433246 LenY= 886412356 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523719 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508880. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 1.81D+02 6.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 2.55D+01 1.06D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 6.83D-02 5.30D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 4.55D-05 9.56D-04. 47 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 3.98D-09 6.55D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 4.51D-13 7.97D-08. 2 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 2.58D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.652 12.276 93.391 -0.850 -0.957 77.069 219.766 37.904 161.836 -2.541 -1.967 136.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.400S 2018-01-11T06:54:40.000+01:00 -18.80234 -18.79922 -18.78075 -18.78061 -18.77344 -10.01808 -9.98755 -9.98347 -9.97988 -9.97415 -9.96118 -0.99530 -0.96521 -0.94969 -0.94472 -0.92808 -0.74589 -0.72576 -0.67675 -0.62510 -0.61387 -0.57962 -0.53162 -0.52022 -0.49498 -0.48510 -0.47279 -0.44678 -0.42661 -0.41175 -0.40622 -0.38703 -0.37819 -0.36659 -0.34474 -0.33721 -0.32833 -0.31630 -0.30581 -0.28371 -0.26911 -0.26297 -0.25325 -0.24700 -0.24429 -0.23807 -0.23267 -0.08909 -0.00439 0.01277 0.01637 0.02393 0.03551 0.05404 0.06449 0.07220 0.08617 0.09561 0.09898 0.11847 0.12272 0.12819 0.14067 0.14456 0.15053 0.15586 0.16370 0.18516 0.19164 0.20071 0.22661 0.23710 0.24060 0.27772 0.30387 0.31013 0.32477 0.33945 0.34663 0.35805 0.36915 0.37741 0.39276 0.40438 0.40988 0.42215 0.43818 0.46268 0.48774 0.51219 0.53292 0.58273 0.62138 0.64098 0.65278 0.65970 0.67865 0.72602 0.73895 0.75616 0.77049 0.80014 0.80751 0.84667 0.86788 0.88243 0.90267 0.92291 0.93242 0.94526 0.96662 0.98367 1.00184 1.01069 1.02622 1.04819 1.05208 1.06743 1.09242 1.10468 1.13313 1.17795 1.18419 1.25513 1.35457 1.40433 1.56580 1.61448 1.72881 1.79486 1.81594 12.78184 22.36227 22.48830 22.52908 22.57399 22.59408 22.63003 41.45130 41.47085 41.51147 41.52856 41.54415 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 I O O O O O C C C C C C H H H H H H H H H H H 0.022345 -0.269178 -0.483120 -0.434121 -0.441474 -0.440750 -0.181637 -0.122958 -0.065997 -0.152818 -0.128583 -0.777427 0.302100 0.238881 0.283687 0.286776 0.269859 0.313278 0.323027 0.372341 0.335069 0.363919 0.386782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O O O O C C C C C C 0.022345 -0.269178 -0.110779 -0.099052 -0.077555 -0.053968 0.120463 0.115923 0.217690 0.133959 0.141276 -0.141123 0.00000 3.87295133e-01 4.70552028e-01 3.50404991e-01 1.41651699e+02 1.22761102e+01 9.33907505e+01 -8.49908757e-01 -9.56786533e-01 7.70687599e+01 -9.3583 -5.5225 0.0004 0.0006 0.0007 11.0681 36.5481 71.8605 93.1368 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 36.3781 71.7711 93.1328 131.5108 139.5555 204.9305 224.9331 268.1035 281.5485 327.7972 382.2567 390.3812 406.6504 435.8553 461.7159 465.2369 485.6829 494.1742 546.9556 558.6963 586.0291 640.7299 748.8246 808.7238 854.7332 870.4883 914.4267 944.2691 967.2368 992.4726 1006.0452 1017.5130 1050.5858 1082.1031 1105.8265 1130.5717 1167.8793 1200.8578 1217.8644 1231.8639 1243.6534 1278.3040 1285.4822 1311.1850 1319.3441 1329.4010 1336.7741 1365.1206 1374.0130 1385.0613 1415.7723 1440.9650 2968.2894 3036.0203 3061.6071 3072.9705 3076.4767 3094.2881 3168.7112 3305.9994 3462.1914 3485.5913 3578.4293 7.8958 5.8780 5.7612 9.9613 4.4715 6.7588 8.1015 4.2839 5.5401 5.0196 3.8977 1.3193 4.4047 2.3160 1.4937 1.2477 2.9655 3.8971 4.3390 4.8114 2.5397 1.6216 4.7660 1.7083 3.6675 3.1679 3.8422 5.3159 2.8168 3.8480 2.8782 5.0058 3.4450 2.4508 2.4537 1.4483 1.1212 1.1628 1.2023 1.4122 1.2662 1.2368 1.2799 1.1758 1.3020 1.1476 1.4256 1.3573 1.2882 1.4941 1.2208 1.0974 1.0837 1.0865 1.0868 1.0560 1.0864 1.0899 1.1112 1.0684 1.0659 1.0648 1.0666 0.0062 0.0178 0.0294 0.1015 0.0513 0.1672 0.2415 0.1814 0.2587 0.3178 0.3356 0.1185 0.4292 0.2592 0.1876 0.1591 0.4121 0.5607 0.7648 0.8849 0.5139 0.3922 1.5746 0.6583 1.5786 1.4143 1.8929 2.7927 1.5526 2.2332 1.7163 3.0536 2.2403 1.6908 1.7679 1.0907 0.9010 0.9880 1.0506 1.2626 1.1539 1.1908 1.2461 1.1910 1.3353 1.1949 1.5010 1.4903 1.4329 1.6888 1.4417 1.3425 5.6257 5.9008 6.0023 5.8754 6.0585 6.1483 6.5737 6.8801 7.5278 7.6223 8.0468 0.1641 3.2591 3.5797 4.6520 5.1408 2.0375 6.3725 4.3361 16.6238 21.6205 13.4834 92.3866 62.0689 17.6509 68.8988 67.1428 82.5904 8.8237 4.6740 17.8888 143.9817 23.4514 74.9030 9.4802 21.5942 6.1525 128.1054 86.8114 52.8719 76.8788 32.6961 179.5683 41.0600 25.4801 14.8117 3.8362 28.6477 28.4897 13.8571 76.5193 38.2914 3.5803 4.2721 24.7057 20.2858 2.9930 9.0003 0.3052 60.5733 4.2907 91.8548 10.9717 21.6576 10.1913 6.1273 1.8910 12.3955 31.0208 0.5184 152.7532 72.4416 20.8751 15.8016 53 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.02 0.08 -0.03 0.01 -0.16 0.24 -0.04 0.08 -0.04 -0.06 -0.33 -0.16 0.06 0.13 0.25 -0.04 -0.06 0.07 0.00 0.02 0.06 0.00 -0.18 0.01 -0.04 -0.13 0.02 0.02 0.10 0.08 0.00 -0.02 -0.02 -0.05 -0.09 -0.02 0.03 0.07 0.20 0.08 -0.23 0.04 -0.07 -0.13 0.08 0.03 0.22 0.05 0.01 0.03 0.03 -0.03 -0.11 -0.09 -0.09 -0.11 0.25 -0.04 0.06 -0.03 -0.03 -0.40 -0.18 0.10 0.01 0.28 -0.05 -0.02 0.02 -0.01 0.02 -0.01 0.02 -0.08 -0.07 0.18 -0.18 0.05 0.08 0.23 -0.25 -0.13 0.11 0.17 0.04 -0.02 -0.03 -0.02 -0.10 -0.03 -0.03 0.03 -0.01 0.04 -0.10 -0.04 -0.05 0.06 0.06 -0.01 0.01 0.01 -0.03 -0.19 -0.01 -0.14 -0.22 -0.14 -0.16 0.07 -0.07 0.11 -0.10 0.02 -0.05 0.18 0.09 -0.04 0.09 0.03 0.03 -0.31 0.00 -0.16 -0.20 -0.01 0.18 -0.29 0.05 0.08 0.33 -0.24 -0.07 0.01 0.08 0.01 -0.01 -0.07 0.06 0.00 -0.03 -0.10 0.09 0.14 0.05 -0.03 0.19 -0.12 0.12 0.13 0.03 -0.03 -0.09 0.02 0.06 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