Gaussian 09 GINC-KIMIK2105 CBGUSER 000144736 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.25839999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32456.inp" -scrdir="/scratch/" chk=000144736.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 7 8 4 5 6 7 9 8 10 11 12 15 16 17 18 13 19 14 20 13 21 14 22 23 24 2.0474 1.8095 1.82 1.4392 1.4406 1.4268 1.5116 1.4098 1.5174 1.4101 1.4022 1.402 1.0957 1.0973 1.0962 1.0938 1.3853 1.088 1.3853 1.0879 1.3864 1.089 1.3865 1.089 1.0856 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 7 3 3 8 3 3 11 1 1 1 4 4 15 2 2 2 5 5 17 4 4 13 5 5 14 6 6 13 6 6 14 9 9 11 10 10 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 5 6 6 7 9 9 8 10 10 11 12 12 4 15 16 15 16 16 5 17 18 17 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 103.6576 101.4932 126.975 116.5061 116.5153 123.5561 120.4565 115.7684 123.8311 120.378 115.6498 121.0777 121.0748 117.8472 117.3094 110.284 105.6032 109.6288 109.5983 103.4524 110.5772 105.3864 113.4501 110.0503 111.7878 105.2228 121.1334 120.4483 118.3907 121.1574 120.5061 118.3117 121.1813 120.6445 118.1732 121.1823 120.646 118.1716 119.4382 120.2776 120.2601 119.4571 120.2726 120.2456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 1 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 9 9 9 3 3 7 7 3 3 3 10 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 8 4 15 16 5 17 18 7 9 7 9 8 10 8 10 11 12 11 12 1 15 16 1 15 16 13 19 13 19 2 17 18 2 17 18 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 32.9221 50.1235 -76.3106 172.5447 -92.7114 148.3982 33.8018 11.5664 -174.0419 -169.1553 5.2365 9.3689 -175.1405 -169.9094 5.5812 -4.1555 176.0055 175.2001 -4.6388 -78.6295 48.1251 161.0276 106.738 -126.5075 -13.6049 -2.7932 179.1452 172.0183 -6.0432 55.3066 171.3282 -72.1266 -120.3782 -4.3566 112.1886 -2.882 178.9605 172.9633 -5.1942 0.5535 -179.0695 -179.6024 0.7745 0.9202 -178.9724 -178.9238 1.1835 -1.0047 -179.2233 177.0958 -1.1229 -1.0511 -179.2479 177.1458 -1.051 2.1411 -179.64 -178.2268 -0.0079 2.0534 -179.7494 -178.0514 0.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5887 LenP2D= 19700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.10D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.01137 0.01247 0.01395 0.01752 0.01829 0.02001 0.02043 0.02114 0.02125 0.02161 0.02186 0.02208 0.02224 0.02267 0.02292 0.03190 0.05451 0.06346 0.06947 0.08610 0.10119 0.11757 0.12142 0.12988 0.13856 0.15845 0.15977 0.15988 0.15998 0.16001 0.16455 0.17002 0.19361 0.21042 0.22062 0.22178 0.23184 0.23381 0.24094 0.24712 0.24989 0.25210 0.29810 0.31137 0.34022 0.34148 0.34263 0.34751 0.34928 0.34934 0.35050 0.35060 0.35318 0.35471 0.36121 0.37947 0.38158 0.42139 0.42571 0.44767 0.45027 0.46316 0.47657 0.47953 0.49286 RFO step: Lambda=-2.09941880D-07. 1 2 0.00103884 0.00000067 0.00000497 0.00000492 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 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 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 4.34720 3.61542 3.60376 2.74961 2.75323 2.75524 2.85429 2.65536 2.86770 2.65470 2.70824 2.71067 2.07844 2.08774 2.08393 2.07894 2.68901 2.07196 2.69297 2.07247 2.63104 2.07168 2.62797 2.07158 2.06896 2.06908 1.72475 1.70211 2.19015 2.04548 2.04733 2.15621 2.08864 2.03365 2.17205 2.08415 2.02259 2.10405 2.10467 2.07445 2.05851 1.86894 1.76273 1.95877 1.92560 1.87221 1.94788 1.82381 1.86268 1.92367 2.02423 1.86906 2.13535 2.07032 2.07721 2.13844 2.07186 2.07242 2.10842 2.06894 2.10581 2.10685 2.06904 2.10723 2.07996 2.09331 2.10942 2.08026 2.09187 2.11038 0.52604 0.94548 -1.28267 3.04414 -1.63837 2.56613 0.58969 0.22681 -3.02234 -2.93805 0.09599 0.17206 -3.07446 -2.94625 0.09042 -0.07757 3.07009 3.04271 -0.09282 -1.49538 0.68924 2.77606 1.75064 -2.34792 -0.26111 -0.04279 3.12561 2.99865 -0.11615 1.03187 3.05023 -1.10612 -2.00813 0.01022 2.13705 -0.02299 -3.13109 3.02246 -0.08564 0.00344 -3.13181 3.13907 0.00382 0.02602 -3.12767 -3.10961 0.01988 -0.03405 3.14101 3.08064 -0.02749 -0.04677 3.13398 3.06133 -0.04111 0.05335 -3.12203 -3.09472 0.01309 0.04460 -3.13658 -3.08463 0.01738 0.00015 -0.00009 -0.00004 0.00001 0.00002 0.00004 0.00008 -0.00002 0.00004 -0.00003 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00000 0.00008 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00006 -0.00004 0.00002 0.00005 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 -0.00068 -0.00038 0.00002 0.00005 0.00029 0.00023 0.00002 0.00011 -0.00001 0.00013 0.00012 -0.00001 0.00009 0.00006 -0.00002 0.00018 0.00005 0.00016 0.00005 -0.00009 0.00005 -0.00006 0.00005 0.00001 0.00002 0.00012 0.00021 0.00007 -0.00003 -0.00003 0.00015 0.00000 -0.00014 0.00000 0.00005 -0.00001 -0.00002 -0.00004 0.00006 0.00038 0.00016 0.00019 -0.00027 -0.00034 -0.00010 0.00040 0.00007 0.00011 -0.00022 -0.00025 -0.00008 0.00008 -0.00004 -0.00004 0.00005 -0.00009 0.00005 0.00006 -0.00029 0.00023 0.00008 -0.00029 0.00021 -0.00005 0.00002 0.00003 -0.00004 0.00005 0.00000 -0.00165 0.00123 0.00116 0.00115 0.00085 0.00087 0.00089 -0.00101 -0.00090 -0.00052 -0.00041 -0.00064 -0.00009 -0.00113 -0.00058 0.00034 0.00027 0.00079 0.00072 0.00078 0.00108 0.00054 0.00066 0.00096 0.00042 0.00011 0.00001 0.00023 0.00014 0.00119 0.00137 0.00090 0.00065 0.00083 0.00036 0.00003 -0.00021 0.00054 0.00029 0.00004 -0.00003 0.00010 0.00003 -0.00030 -0.00039 -0.00037 -0.00045 0.00028 0.00030 0.00037 0.00039 0.00041 0.00006 0.00065 0.00030 -0.00035 -0.00037 -0.00028 -0.00030 -0.00027 0.00008 -0.00018 0.00018 0.00076 -0.00017 -0.00008 0.00000 -0.00004 -0.00011 0.00017 -0.00006 -0.00002 -0.00005 -0.00002 -0.00002 0.00006 -0.00009 -0.00004 0.00003 0.00003 -0.00004 0.00001 -0.00004 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00003 0.00005 -0.00022 0.00005 -0.00001 -0.00006 0.00005 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00007 0.00005 -0.00011 0.00016 0.00018 -0.00006 -0.00009 -0.00014 -0.00007 0.00005 -0.00006 0.00002 0.00007 -0.00009 0.00000 0.00001 0.00012 -0.00013 0.00000 0.00012 -0.00012 -0.00003 -0.00008 0.00012 -0.00001 -0.00008 0.00009 -0.00001 -0.00014 0.00015 -0.00003 -0.00011 0.00013 -0.00004 -0.00014 -0.00032 -0.00027 -0.00014 -0.00021 -0.00020 0.00018 0.00063 -0.00062 -0.00017 -0.00045 -0.00043 0.00034 0.00036 0.00039 0.00036 -0.00034 -0.00037 0.00014 0.00046 0.00022 -0.00030 0.00003 -0.00022 -0.00006 -0.00028 0.00036 0.00014 0.00056 0.00056 0.00056 0.00054 0.00054 0.00054 -0.00010 0.00010 -0.00008 0.00011 -0.00039 -0.00011 -0.00036 -0.00009 0.00010 0.00019 0.00007 0.00016 0.00007 -0.00008 0.00030 0.00014 -0.00019 0.00009 -0.00037 -0.00010 0.00015 0.00031 -0.00013 0.00003 0.00018 -0.00010 0.00009 -0.00019 0.00149 -0.00085 -0.00046 0.00002 0.00001 0.00018 0.00040 -0.00004 0.00009 -0.00006 0.00011 0.00010 0.00005 0.00000 0.00002 0.00001 0.00020 0.00001 0.00016 0.00001 -0.00015 0.00004 -0.00012 0.00004 -0.00001 -0.00001 0.00021 0.00001 0.00013 -0.00004 -0.00009 0.00021 0.00000 -0.00015 -0.00003 0.00007 0.00001 0.00004 0.00001 -0.00005 0.00055 0.00034 0.00012 -0.00036 -0.00048 -0.00017 0.00045 0.00000 0.00013 -0.00016 -0.00033 -0.00008 0.00010 0.00008 -0.00017 0.00005 0.00003 -0.00008 0.00002 -0.00038 0.00035 0.00007 -0.00036 0.00030 -0.00006 -0.00011 0.00018 -0.00007 -0.00006 0.00014 -0.00168 0.00109 0.00084 0.00087 0.00070 0.00066 0.00069 -0.00084 -0.00027 -0.00114 -0.00058 -0.00110 -0.00052 -0.00079 -0.00022 0.00072 0.00063 0.00045 0.00035 0.00090 0.00153 0.00075 0.00035 0.00098 0.00019 0.00005 -0.00027 0.00059 0.00027 0.00176 0.00193 0.00146 0.00120 0.00137 0.00090 -0.00007 -0.00012 0.00046 0.00041 -0.00035 -0.00014 -0.00026 -0.00005 -0.00020 -0.00020 -0.00030 -0.00029 0.00035 0.00021 0.00067 0.00054 0.00022 0.00015 0.00028 0.00020 -0.00020 -0.00007 -0.00041 -0.00028 -0.00009 -0.00002 -0.00008 -0.00002 4.34869 3.61457 3.60330 2.74963 2.75325 2.75542 2.85470 2.65532 2.86779 2.65464 2.70836 2.71078 2.07849 2.08774 2.08395 2.07895 2.68921 2.07197 2.69314 2.07248 2.63090 2.07172 2.62785 2.07162 2.06895 2.06907 1.72496 1.70212 2.19028 2.04544 2.04724 2.15642 2.08864 2.03350 2.17202 2.08422 2.02260 2.10409 2.10468 2.07440 2.05906 1.86928 1.76285 1.95841 1.92512 1.87203 1.94833 1.82381 1.86281 1.92352 2.02390 1.86898 2.13545 2.07039 2.07704 2.13849 2.07189 2.07234 2.10844 2.06856 2.10616 2.10691 2.06868 2.10753 2.07990 2.09320 2.10960 2.08019 2.09181 2.11052 0.52436 0.94657 -1.28182 3.04501 -1.63767 2.56679 0.59038 0.22597 -3.02261 -2.93919 0.09541 0.17096 -3.07498 -2.94704 0.09020 -0.07684 3.07072 3.04316 -0.09247 -1.49448 0.69078 2.77681 1.75099 -2.34694 -0.26091 -0.04274 3.12534 2.99924 -0.11587 1.03364 3.05217 -1.10466 -2.00693 0.01160 2.13796 -0.02306 -3.13121 3.02291 -0.08524 0.00309 -3.13196 3.13882 0.00377 0.02582 -3.12787 -3.10991 0.01959 -0.03371 3.14122 3.08131 -0.02695 -0.04654 3.13413 3.06160 -0.04091 0.05316 -3.12209 -3.09513 0.01281 0.04451 -3.13660 -3.08471 0.01736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000027 0.004860 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855236e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 7 8 4 5 6 7 9 8 10 11 12 15 16 17 18 13 19 14 20 13 21 14 22 23 24 2.3004 1.9132 1.907 1.455 1.4569 1.458 1.5104 1.4052 1.5175 1.4048 1.4331 1.4344 1.0999 1.1048 1.1028 1.1001 1.423 1.0964 1.4251 1.0967 1.3923 1.0963 1.3907 1.0962 1.0948 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 2 1 4 4 5 3 3 7 3 3 8 3 3 11 1 1 1 4 4 15 2 2 2 5 5 17 4 4 13 5 5 14 6 6 13 6 6 14 9 9 11 10 10 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 5 6 6 7 9 9 8 10 10 11 12 12 4 15 16 15 16 16 5 17 18 17 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 98.8208 97.5235 125.4864 117.1975 117.3035 123.5417 119.6705 116.5195 124.4493 119.413 115.8859 120.5531 120.5885 118.8575 117.9439 107.0824 100.9968 112.2293 110.3289 107.2696 111.6051 104.4963 106.7236 110.2184 115.9796 107.0891 122.3467 118.6204 119.0154 122.5236 118.7086 118.7407 120.8033 118.5414 120.6542 120.7134 118.5473 120.7356 119.1728 119.9381 120.8608 119.1899 119.8552 120.9161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 7 2 2 2 1 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 9 9 9 3 3 7 7 3 3 3 10 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 8 4 15 16 5 17 18 7 9 7 9 8 10 8 10 11 12 11 12 1 15 16 1 15 16 13 19 13 19 2 17 18 2 17 18 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 30.14 54.1718 -73.4914 174.4166 -93.8719 147.0284 33.7866 12.9951 -173.1672 -168.3379 5.4998 9.8583 -176.1535 -168.8075 5.1807 -4.4442 175.903 174.3344 -5.3184 -85.6791 39.4908 159.0564 100.3042 -134.5259 -14.9603 -2.4514 179.084 171.8099 -6.6546 59.1221 174.7654 -63.3761 -115.0577 0.5857 122.4441 -1.3171 -179.3983 173.1742 -4.907 0.1969 -179.4397 179.8556 0.219 1.4909 -179.2024 -178.1677 1.139 -1.9512 179.9664 176.5076 -1.5749 -2.6796 179.564 175.401 -2.3554 3.0569 -178.8789 -177.3142 0.75 2.5553 -179.7128 -176.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.25839999999994 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.047396 0.000000 3.620185 3.281829 0.000000 2.840557 3.354742 1.439242 0.000000 3.733282 2.748799 1.440640 2.577024 0.000000 4.937363 4.514440 1.426789 2.437224 2.438537 0.000000 1.809476 3.035711 2.600244 1.511562 3.152492 3.853987 0.000000 2.998157 1.819954 2.609980 3.159161 1.517383 3.863671 3.009642 0.000000 3.755358 4.541546 2.473073 1.409836 3.834904 2.793629 2.474943 4.554122 0.000000 5.086900 3.790514 2.473535 3.834835 1.410085 2.793981 4.547447 2.478540 4.940562 0.000000 5.490982 5.443894 2.463176 2.795724 3.740904 1.402171 4.294701 5.056500 2.393569 4.194209 0.000000 6.002405 5.182469 2.463004 3.739794 2.796812 1.402014 5.046793 4.303045 4.193946 2.393854 2.401729 0.000000 5.008405 5.455141 2.856752 2.434395 4.291045 2.429259 3.768594 5.340497 1.385302 5.089551 1.386432 3.685710 0.000000 6.074967 4.902195 2.856609 4.290376 2.434930 2.429157 5.331899 3.774128 5.089418 1.385336 3.685712 1.386460 4.855861 0.000000 2.418539 3.345168 2.829780 2.144299 3.057219 4.121003 1.095672 2.777291 3.232452 4.362793 4.747374 5.151465 4.407426 5.252289 0.000000 2.355065 3.992828 3.465330 2.145115 4.199018 4.544183 1.097282 4.089267 2.518326 5.573619 4.698277 5.830339 3.882808 6.262457 1.721601 0.000000 3.885726 2.360642 3.491946 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-0.05115 -0.04680 -0.09792 0.07829 0.05660 -0.00449 -0.03859 -0.01292 -0.01487 -0.02300 0.07016 0.04865 0.02011 0.00705 -0.01051 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22728 0.97827 1.00752 1.08603 0.87729 1.79844 1.79443 1.80340 0.21112 0.21073 0.20986 0.69699 0.65707 0.76760 0.63090 0.51594 0.68601 0.74110 1.22725 0.97856 1.00716 1.08977 0.88936 1.80513 1.79402 1.79667 0.20967 0.21081 0.21137 0.78760 0.65053 0.67483 0.76204 0.52014 0.56623 1.17430 0.81371 0.74996 0.48442 0.91479 0.91570 0.79381 -0.14219 -0.01944 0.19539 1.17437 0.81384 0.75274 0.37563 0.87433 0.92021 0.78993 -0.15724 -0.12940 0.15552 1.17439 0.81382 0.75444 0.38777 0.89292 0.91184 0.77413 -0.12653 -0.21533 0.21791 1.17428 0.81375 0.75986 0.38092 0.92375 0.94263 0.78250 -0.31454 -0.08932 0.18362 1.17421 0.81408 0.70736 0.91305 0.86215 0.94607 0.89303 0.10923 0.34105 0.19547 1.17421 0.81410 0.70670 0.90171 0.87805 0.93643 0.88361 0.17103 0.31399 0.19274 1.17436 0.81399 0.75542 0.53118 0.92952 0.92785 0.77366 0.15543 0.12677 0.24462 1.17435 0.81400 0.75449 0.52809 0.92564 0.93642 0.77178 0.11587 0.18597 0.24823 1.17434 0.81396 0.75299 0.55260 0.94057 0.92638 0.76835 0.20210 0.08135 0.23846 1.17433 0.81396 0.75285 0.55087 0.93559 0.93192 0.76863 0.16790 0.11502 0.24291 1.17435 0.81408 0.75445 0.51132 0.92405 0.94796 0.76695 -0.00657 0.13674 0.22870 1.17435 0.81408 0.75467 0.51141 0.93343 0.94242 0.76232 0.05787 0.06517 0.23183 0.51343 0.21027 0.51044 0.17871 0.51275 0.17058 0.51045 0.19729 0.52008 0.24033 0.52060 0.24168 0.51966 0.23647 0.51967 0.23670 0.52060 0.24188 0.52068 0.24176 -2.3431 0.0985 -2.0617 3.1226 -99.0239 -83.3626 -100.6893 1.5596 -7.3593 1.0924 -4.6653 10.9960 -6.3307 1.5596 -7.3593 1.0924 -203.6564 21.2935 -30.2467 -49.0281 13.5367 -13.6219 -37.9575 8.0349 -12.2664 -2.2749 -2633.6132 -1371.7174 -282.3274 70.6206 -100.2076 55.6255 36.3051 -67.8635 23.2445 -647.9519 -481.2490 -331.2393 10.8942 -47.5862 13.4909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300440 0.000000 3.785303 3.415516 0.000000 2.941091 3.498594 1.455031 0.000000 3.909316 2.840909 1.456949 2.588642 0.000000 5.116909 4.648859 1.458011 2.486396 2.489436 0.000000 1.913198 3.209695 2.612886 1.510426 3.148393 3.899010 0.000000 3.174521 1.907028 2.631905 3.167654 1.517519 3.915430 3.008660 0.000000 3.795388 4.659188 2.472997 1.405153 3.840896 2.820601 2.480149 4.555195 0.000000 5.257202 3.829508 2.471130 3.839719 1.404806 2.818860 4.538383 2.477451 4.939880 0.000000 5.638588 5.589861 2.510790 2.853878 3.811727 1.433141 4.350521 5.124154 2.427904 4.250529 0.000000 6.217113 5.304081 2.512346 3.811436 2.859287 1.434427 5.108858 4.363564 4.254370 2.428537 2.468969 0.000000 5.098180 5.590417 2.887903 2.477677 4.338493 2.456820 3.815596 5.384956 1.422962 5.124489 1.392289 3.750978 0.000000 6.286893 4.989269 2.887424 4.338100 2.481318 2.455442 5.369049 3.820220 5.126919 1.425059 3.748310 1.390664 4.910528 0.000000 2.471085 3.408485 2.838512 2.179000 2.993910 4.184504 1.099863 2.671590 3.306840 4.302465 4.854696 5.211838 4.525178 5.261147 0.000000 2.384797 4.169533 3.488702 2.159022 4.203927 4.600444 1.104786 4.091974 2.548720 5.573255 4.765362 5.904895 3.948429 6.308807 1.775305 0.000000 4.074109 2.430165 3.521946 4.239863 2.162329 4.637072 4.087398 1.102769 5.618270 2.522393 5.950539 4.787876 6.359227 3.942882 3.644318 5.154232 0.000000 2.948195 2.460579 3.054384 3.226117 2.230644 4.438555 2.625354 1.100129 4.615528 3.277634 5.538839 5.033874 5.620492 4.579654 1.967998 3.593555 1.771833 0.000000 3.776967 5.122860 3.461746 2.156986 4.735304 3.916661 2.636978 5.219680 1.096434 5.927821 3.414552 5.350064 2.177270 6.202312 3.558570 2.255311 6.315503 5.125733 0.000000 5.702624 4.018192 3.461887 4.737496 2.157859 3.914496 5.209612 2.627136 5.929040 1.096702 5.345085 3.412656 6.199269 2.176361 4.840646 6.278003 2.190015 3.421573 6.871940 0.000000 6.714708 6.552440 3.493133 3.949791 4.667979 2.181077 5.444184 6.062367 3.430645 4.853618 1.096287 2.665426 2.167198 4.052957 5.920138 5.828395 6.807453 6.534257 4.329957 5.925449 0.000000 7.196075 6.325499 3.494410 4.666898 3.955061 2.182252 6.047478 5.457197 4.856927 3.431799 2.666134 1.096233 4.055774 2.166550 6.203312 6.761233 5.854316 6.124376 5.930935 4.327803 2.391633 0.000000 5.878359 6.546836 3.982428 3.459293 5.432360 3.454878 4.662526 6.454058 2.185981 6.190144 2.168177 4.635584 1.094846 5.879856 5.428361 4.595442 7.441012 6.656824 2.501336 7.271321 2.512875 4.751671 0.000000 7.304804 5.847391 3.982007 5.432540 3.461518 3.454522 6.438710 4.661827 6.193723 2.187029 4.634555 2.167346 5.881327 1.094909 6.272746 7.387275 4.575277 5.438190 7.276087 2.497800 4.750767 2.513523 6.798268 0.000000 0.8250726 0.5097294 0.3427011 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5873 LenP2D= 19542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1258.33809101740 -1258.06933618409 0.268754833317 -1257.72370442336 0.345631760729 -1258.38378420915 -0.660079785794 -1258.54310104307 -0.159316833916 -1258.55365941098 -0.010558367916 -1258.57710888118 -0.023449470197 -1258.57769246037 -0.000583579186 -1258.57772543741 -0.000032977042 -1258.57774149073 -0.000016053321 -1258.57774322503 -0.000001734296 -1258.57775444442 -0.000011219395 -1258.57775453403 -0.000000089605 -1258.57775449084 0.000000043188 -1258.57775480442 -0.000000313580 -1258.57775482310 -0.000000018684 -1258.57775482392 -0.000000000819 -1258.57775482402 -0.000000000098 -1258.57775482404 -0.000000000017 -1258.57775482401 0.000000000022 -1258.57775482 20 1.255066693560e+03 -5.076482689636e+03 1.507533933102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21830197e-01 3.87554184e-02 -8.11145025e-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 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.061330630 0.056087976 -0.011995927 -0.016756301 -0.053529629 0.047051871 0.008927966 -0.002391490 -0.002576224 0.009808493 0.012339310 -0.000734263 0.002552151 -0.015699458 -0.003585152 -0.007646704 0.002156757 0.001908584 -0.025773051 0.007191368 -0.018043317 -0.016070246 -0.009644849 -0.017845240 0.021383976 -0.013044104 -0.006893902 0.027467392 0.003232384 -0.002670354 -0.007151782 0.023547805 0.003540933 -0.017538984 -0.019793287 0.000796138 -0.023293426 0.006241187 0.006746133 -0.025795147 0.005648507 0.002745305 0.001466177 -0.007919554 -0.002525686 0.003685392 0.004710968 0.003722232 -0.001825191 -0.004312451 0.000587203 0.009291501 0.004556299 -0.002305309 0.006389198 0.001538935 -0.001395378 0.005401449 -0.004346578 -0.000028030 -0.005558843 -0.003105199 0.000284697 -0.003485945 0.005047996 0.001757032 -0.002096074 0.006015449 0.001498756 -0.004712632 -0.004528343 -0.000040103 0.061330630 0.016418544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.60763063974 -1258.60766328497 -0.000032645229 -1258.60766338265 -0.000000097683 -1258.60766394532 -0.000000562672 -1258.60766403100 -0.000000085677 -1258.60766405538 -0.000000024374 -1258.60766405619 -0.000000000814 -1258.60766405624 -0.000000000052 -1258.60766405631 -0.000000000065 -1258.60766405627 0.000000000040 -1258.60766406 10 1.253937254867e+03 -5.023673715366e+03 1.481870009403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74116 1.22718 0.97976 1.00725 1.09245 0.90140 1.79654 1.79303 1.80201 0.21216 0.21267 0.21096 0.66030 0.61137 0.73658 0.64360 0.60574 0.71093 0.74116 1.22717 0.97984 1.00707 1.09478 0.90771 1.80366 1.79287 1.79495 0.21080 0.21265 0.21237 0.75591 0.60929 0.64084 0.78661 0.60456 0.56683 1.17437 0.81374 0.74812 0.53138 0.90118 0.90652 0.78275 -0.13842 -0.02109 0.19790 1.17439 0.81384 0.75432 0.38520 0.87021 0.91850 0.79075 -0.18539 -0.15344 0.15396 1.17440 0.81385 0.75453 0.39268 0.89152 0.90868 0.77495 -0.14917 -0.22769 0.21548 1.17436 0.81382 0.75577 0.44414 0.90525 0.92477 0.77299 -0.31429 -0.08395 0.18769 1.17433 0.81408 0.70866 0.92648 0.83984 0.94038 0.86394 0.11478 0.34710 0.20647 1.17432 0.81410 0.70775 0.91810 0.87251 0.93129 0.84419 0.18143 0.31387 0.18546 1.17440 0.81401 0.75454 0.55485 0.91642 0.92532 0.76837 0.15462 0.11467 0.24465 1.17440 0.81402 0.75399 0.55005 0.91460 0.93231 0.76374 0.11031 0.17658 0.25331 1.17438 0.81399 0.75312 0.56524 0.93553 0.91382 0.76396 0.19277 0.08833 0.24258 1.17438 0.81400 0.75319 0.56305 0.92631 0.92382 0.76373 0.16143 0.11864 0.24641 1.17439 0.81413 0.75389 0.52881 0.90808 0.94115 0.76413 0.00461 0.13153 0.23037 1.17439 0.81412 0.75393 0.52932 0.91849 0.93576 0.75857 0.06321 0.06576 0.23519 0.51193 0.21641 0.50795 0.19352 0.51033 0.18521 0.50897 0.19989 0.51632 0.25146 0.51690 0.25389 0.51590 0.24260 0.51588 0.24261 0.51571 0.25165 0.51579 0.25165 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 S S C C C C C C C C C C C C H H H H H H H H H H 0.054912 0.050942 0.103546 0.477675 0.450784 0.419464 -0.936054 -0.943021 -0.421840 -0.443321 -0.443725 -0.444957 -0.251093 -0.248742 0.271660 0.298531 0.304459 0.291137 0.232223 0.229214 0.241494 0.241503 0.232646 0.232563 0.00000 -9.87864130e-01 6.63511872e-02 -8.02263187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5109 0.1686 -2.0391 3.2390 -98.6744 -83.4377 -101.2704 1.9401 -7.7889 0.9791 -4.2135 11.0231 -6.8096 1.9401 -7.7889 0.9791 -207.6121 20.6123 -32.2395 -51.0790 15.5353 -14.2181 -38.3075 7.4032 -12.4651 -2.9638 -2736.3840 -1414.2555 -310.1383 76.4961 -112.2947 53.3173 43.1900 -76.6351 26.5971 -677.0431 -504.6737 -343.6794 13.4239 -53.4496 10.1970 0 -1258.6076641 4.148E-9 6.067E-5 -3.1326711,8.1954231,-5.062752,1.4424519,-5.7908456,0.7279457 C01 [X(C12H10S2)] -0.9878641 0.0663512 -0.8022632 @ 0.000008404 0.000136247 -0.000120741 -0.000073089 -0.000133901 0.000032589 0.000051103 -0.000001083 -0.000029875 -0.000104509 0.000040564 -0.000027630 -0.000072244 -0.000048550 0.000008816 -0.000021059 0.000006406 0.000006797 0.000219028 -0.000020470 0.000105346 0.000078597 0.000000376 0.000077985 0.000099633 -0.000054831 -0.000034643 0.000105692 0.000012987 -0.000018662 0.000052555 0.000134651 -0.000011044 -0.000002758 -0.000136222 -0.000016131 -0.000137016 -0.000018518 0.000031077 -0.000107726 0.000065007 0.000013557 -0.000032580 -0.000011476 0.000000304 -0.000033551 0.000000902 0.000010558 -0.000020294 0.000004315 -0.000011655 -0.000001849 0.000019841 0.000003128 -0.000007232 0.000011341 0.000016204 -0.000008409 -0.000005038 0.000002856 -0.000021217 -0.000041916 -0.000009066 -0.000001421 0.000042761 -0.000002258 0.000017341 0.000003715 -0.000014811 0.000012601 -0.000007108 -0.000012700 208.25839999999994 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000144736 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.25839999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22227.inp" -scrdir="/scratch/" chk=000144736-Freq.chk nprocshared=8 mem=21GB #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 000144736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000305 0.000083 0.004798 0.001260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.2587462417 176 400 176 57 57 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 24 24 24 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 0 208.25839999999994 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300441 0.000000 3.785303 3.415517 0.000000 2.941090 3.498594 1.455031 0.000000 3.909316 2.840909 1.456948 2.588641 0.000000 5.116910 4.648859 1.458011 2.486396 2.489437 0.000000 1.913198 3.209695 2.612885 1.510425 3.148392 3.899010 0.000000 3.174521 1.907028 2.631905 3.167654 1.517519 3.915431 3.008659 0.000000 3.795388 4.659188 2.472997 1.405154 3.840896 2.820601 2.480149 4.555195 0.000000 5.257202 3.829508 2.471129 3.839718 1.404806 2.818861 4.538383 2.477451 4.939880 0.000000 5.638589 5.589861 2.510790 2.853879 3.811727 1.433140 4.350520 5.124155 2.427904 4.250528 0.000000 6.217114 5.304081 2.512346 3.811437 2.859288 1.434428 5.108858 4.363564 4.254371 2.428537 2.468969 0.000000 5.098180 5.590417 2.887903 2.477678 4.338493 2.456820 3.815596 5.384957 1.422962 5.124489 1.392289 3.750979 0.000000 6.286893 4.989269 2.887424 4.338100 2.481319 2.455442 5.369048 3.820221 5.126920 1.425060 3.748310 1.390663 4.910528 0.000000 2.471085 3.408485 2.838512 2.178999 2.993909 4.184504 1.099863 2.671590 3.306840 4.302465 4.854695 5.211838 4.525178 5.261146 0.000000 2.384797 4.169533 3.488702 2.159022 4.203927 4.600445 1.104786 4.091974 2.548720 5.573255 4.765363 5.904896 3.948430 6.308807 1.775305 0.000000 4.074109 2.430165 3.521946 4.239863 2.162329 4.637073 4.087398 1.102769 5.618270 2.522392 5.950538 4.787876 6.359227 3.942882 3.644318 5.154232 0.000000 2.948195 2.460579 3.054384 3.226116 2.230643 4.438556 2.625354 1.100128 4.615528 3.277633 5.538839 5.033874 5.620493 4.579654 1.967998 3.593555 1.771833 0.000000 3.776967 5.122860 3.461746 2.156986 4.735303 3.916661 2.636978 5.219680 1.096433 5.927820 3.414551 5.350064 2.177269 6.202312 3.558569 2.255311 6.315503 5.125733 0.000000 5.702624 4.018193 3.461886 4.737496 2.157860 3.914496 5.209612 2.627137 5.929040 1.096702 5.345085 3.412656 6.199269 2.176361 4.840645 6.278004 2.190015 3.421573 6.871940 0.000000 6.714708 6.552440 3.493133 3.949792 4.667979 2.181076 5.444183 6.062367 3.430645 4.853618 1.096286 2.665427 2.167197 4.052957 5.920137 5.828395 6.807453 6.534257 4.329956 5.925449 0.000000 7.196075 6.325500 3.494410 4.666899 3.955061 2.182252 6.047478 5.457197 4.856928 3.431798 2.666134 1.096233 4.055775 2.166550 6.203312 6.761233 5.854316 6.124375 5.930935 4.327802 2.391633 0.000000 5.878359 6.546836 3.982428 3.459294 5.432360 3.454878 4.662526 6.454059 2.185981 6.190144 2.168177 4.635585 1.094846 5.879856 5.428360 4.595443 7.441012 6.656824 2.501336 7.271321 2.512875 4.751671 0.000000 7.304804 5.847391 3.982007 5.432540 3.461519 3.454523 6.438709 4.661827 6.193724 2.187029 4.634555 2.167346 5.881327 1.094909 6.272746 7.387275 4.575276 5.438190 7.276087 2.497799 4.750768 2.513523 6.798269 0.000000 C12H10S2 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 0 208.25839999999994 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24SSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s9s11;s10s12;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8250727 0.5097293 0.3427010 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= 6328 NPrTT= 31198 LenC2= 5873 LenP2D= 19542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1258.40119048500 -1258.15800563843 0.243184846563 -1257.62276385332 0.535241785115 -1258.35880681492 -0.736042961596 -1258.59118951275 -0.232382697839 -1258.58407716860 0.007112344157 -1258.60622543494 -0.022148266340 -1258.60737092724 -0.001145492304 -1258.60758232518 -0.000211397943 -1258.60767205692 -0.000089731740 -1258.60768231204 -0.000010255116 -1258.60768431589 -0.000002003852 -1258.60765226388 0.000032052013 -1258.60765250562 -0.000000241737 -1258.60765233242 0.000000173200 -1258.60765265133 -0.000000318912 -1258.60765265407 -0.000000002746 -1258.60765265428 -0.000000000208 -1258.60765265435 -0.000000000073 -1258.60765265437 -0.000000000018 -1258.60765265 20 1.253937281998e+03 -5.023674132097e+03 1.481870451203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 2818572288 MDV= 2697144335 LenX= 2697144335 LenY= 2697112918 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093479. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 5.97D+02 1.39D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.26D+02 2.58D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 9.08D-01 8.28D-02. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 3.28D-04 1.67D-03. 60 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 8.55D-08 2.11D-05. 10 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 7.57D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 1.91D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.241 -10.373 201.217 -5.837 -1.370 88.288 405.443 -41.466 475.670 -20.312 3.513 167.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941.600S 2017-07-22T01:00:09.000+02:00 -88.09905 -88.09867 -9.94263 -9.94249 -9.93319 -9.93151 -9.93134 -9.92598 -9.91445 -9.91441 -9.91412 -9.91399 -9.91352 -9.91336 -7.69797 -7.69758 -5.72275 -5.72247 -5.71762 -5.71717 -5.70532 -5.70496 -0.80840 -0.76320 -0.75265 -0.70929 -0.69854 -0.68103 -0.64039 -0.61511 -0.57638 -0.56499 -0.53780 -0.51965 -0.47300 -0.45639 -0.45480 -0.43097 -0.40769 -0.39665 -0.39210 -0.37916 -0.36966 -0.36211 -0.35935 -0.34219 -0.33946 -0.31892 -0.31023 -0.30167 -0.28872 -0.28676 -0.25607 -0.23241 -0.22989 -0.19975 -0.17687 -0.10112 -0.08225 -0.05351 -0.04346 0.00794 0.02109 0.04672 0.08141 0.09006 0.09980 0.11344 0.11902 0.12206 0.13265 0.13577 0.14484 0.15012 0.15383 0.17982 0.19178 0.20826 0.21822 0.22565 0.23664 0.24255 0.25116 0.25708 0.26479 0.27558 0.29458 0.30588 0.31372 0.31737 0.32599 0.32992 0.34279 0.34872 0.35504 0.36410 0.36465 0.37810 0.38154 0.38361 0.38918 0.40509 0.41224 0.42316 0.42773 0.43628 0.44560 0.45966 0.46468 0.47813 0.49242 0.50377 0.51617 0.52344 0.54765 0.56678 0.57159 0.58525 0.60000 0.60234 0.61805 0.62146 0.63601 0.63905 0.65774 0.67705 0.71297 0.75022 0.77752 0.78420 0.81791 0.84714 0.89347 0.90415 0.94757 0.95313 0.96288 0.99136 0.99739 1.00158 1.03133 1.06961 1.11157 1.11639 1.15481 1.16939 1.19399 1.19830 1.23018 1.25215 1.28128 1.35798 1.41824 1.46280 5.09172 5.11200 5.13313 5.13968 5.14454 5.21867 7.30026 7.40287 22.26893 22.48073 22.54093 22.58995 22.60019 22.60466 22.62012 22.68496 22.68699 22.71563 22.76951 22.78141 191.51270 191.64301 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 S S C C C C C C C C C C C C H H H H H H H H H H 0.054941 0.050932 0.103735 0.477524 0.450751 0.419479 -0.936063 -0.943051 -0.421853 -0.443390 -0.443729 -0.444939 -0.251072 -0.248733 0.271668 0.298532 0.304474 0.291140 0.232225 0.229209 0.241491 0.241516 0.232649 0.232563 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 S S C C C C C C C C C C C C 0.054941 0.050932 0.103735 0.477524 0.450751 0.419479 -0.365863 -0.347437 -0.189628 -0.214181 -0.202238 -0.203423 -0.018423 -0.016170 0.00000 1.03044686e+00 3.49080760e-02 7.48789309e-01 1.97241300e+02 -1.03734478e+01 2.01216689e+02 -5.83721664e+00 -1.36979047e+00 8.82883980e+01 -12.8178 -8.5783 -0.0015 0.0015 0.0030 5.2152 45.2987 105.1389 127.1301 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 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 45.2541 105.1365 127.1255 162.9496 205.4450 250.8643 293.9596 338.8275 344.9354 407.6736 433.9248 464.1759 474.4549 493.9870 519.1377 547.1583 560.9992 615.2992 635.8956 673.2686 679.6997 771.5266 777.8742 784.9909 809.3356 838.1474 859.6871 877.8641 909.7536 928.3895 978.0292 990.1364 999.3501 1031.9598 1094.4583 1119.4597 1129.1332 1151.1472 1175.7801 1180.5587 1221.3301 1239.2598 1245.8445 1253.7521 1272.8974 1378.8996 1387.4727 1395.7842 1426.7067 1432.7949 1456.8196 1474.5596 1518.9905 1588.3135 1600.4710 1621.8435 3024.3221 3036.5983 3093.8821 3103.4469 3120.7512 3123.5982 3129.3127 3131.7780 3159.4728 3161.0611 9.0821 6.9565 5.5425 4.5555 7.2085 3.7347 6.0603 3.3644 2.4017 13.4630 4.8726 3.9396 3.2527 5.6219 3.9540 5.0997 5.3590 5.0184 4.3877 4.7188 3.2474 1.3237 3.2539 2.1972 4.6330 2.0777 1.7148 2.0097 1.4233 1.4881 1.3623 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