Gaussian 09 GINC-KIMIK2023 CBGUSER 000092617 EM64L-G09RevD.01 19-Jun-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 297.3719999999999 0 1 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23013.inp" -scrdir="/scratch/" chk=000092617.chk nprocshared=4 mem=7GB #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 000092617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 9 9 9 12 13 7 9 16 17 8 14 10 11 13 18 12 19 15 15 20 21 22 1.7898 1.7998 1.791 1.7211 1.7212 1.5305 1.5442 1.1016 1.0937 1.4546 1.3564 1.395 1.3948 1.3948 1.0873 1.395 1.0845 1.3949 1.3949 1.0863 1.084 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 16 6 6 8 7 7 10 1 1 1 2 2 3 8 8 13 8 8 12 4 4 11 5 5 10 7 7 20 12 12 13 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 16 17 16 17 17 8 14 14 10 11 11 2 3 6 3 6 6 13 18 18 12 19 19 11 15 15 10 15 15 20 21 21 13 22 22 116.3226 107.7069 111.8767 107.7222 109.6269 102.5745 120.1554 119.6526 120.0754 119.9932 120.001 120.0058 107.4807 109.0545 112.097 107.8382 108.6733 111.5253 119.9959 121.7964 118.1793 119.9963 122.5219 117.4632 120.0048 119.9929 120.0023 119.9989 119.9993 120.0017 120.4678 124.0488 115.4518 119.998 120.0045 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 14 14 6 6 8 8 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 4 4 11 11 5 5 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 8 14 8 14 8 14 1 2 3 1 2 3 1 2 3 10 11 10 11 20 21 20 21 13 18 13 18 12 19 12 19 5 15 5 15 4 15 4 15 13 22 13 22 12 22 12 22 87.6425 -96.2799 -151.3962 24.6813 -39.4049 136.6727 -179.9958 61.3566 -57.3871 59.0511 -59.5966 -178.3402 -51.8414 -170.489 70.7673 -153.941 26.0554 29.9981 -150.0055 1.8066 -176.0553 177.8873 0.0255 -179.9949 1.9798 0.0087 -178.0166 179.9976 1.6068 -0.006 -178.3968 179.9894 0.0025 -1.9146 178.0985 -179.9438 -0.0079 -1.473 178.4629 179.955 -0.0488 0.0191 -179.9847 179.9967 0.0004 -0.0164 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6528 LenP2D= 20081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.52D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00511 0.00661 0.01391 0.01956 0.02130 0.02156 0.02156 0.02157 0.02157 0.02159 0.02162 0.02175 0.02685 0.03120 0.04628 0.05518 0.08318 0.09125 0.09745 0.13021 0.14969 0.15930 0.16000 0.16005 0.16049 0.16358 0.22523 0.22643 0.23514 0.23988 0.24981 0.24998 0.25002 0.25092 0.25524 0.25729 0.26528 0.27056 0.28264 0.28588 0.29522 0.30296 0.32880 0.33457 0.33757 0.34511 0.35096 0.35219 0.35298 0.35541 0.36135 0.40306 0.42357 0.42803 0.46181 0.46473 0.46706 0.50328 0.53908 RFO step: Lambda=-1.71019460D-06. 1 2 3 0.00155385 0.00000206 0.00000000 0.00000150 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.54854 3.52540 3.51417 3.44353 3.44298 2.88796 2.91266 2.08715 2.08702 2.82637 2.57514 2.68780 2.68590 2.65376 2.06541 2.65586 2.06574 2.66083 2.66230 2.06870 2.06973 2.06369 2.01972 1.92367 1.94333 1.85272 1.84738 1.86858 2.07917 2.08887 2.11493 2.09232 2.11594 2.07465 1.87999 1.88781 1.89118 1.89869 1.94738 1.95633 2.08644 2.09723 2.09898 2.08468 2.11704 2.08115 2.07304 2.06617 2.14397 2.07464 2.06614 2.14231 2.12054 2.12512 2.03747 2.03425 2.12406 2.12485 1.54315 -1.62079 -2.63813 0.48112 -0.56712 2.55213 -3.10923 1.10707 -1.02735 1.03403 -1.03286 3.11592 -0.94801 -3.01489 1.13388 -2.49790 0.66911 0.66638 -2.44979 0.03362 -3.09620 -3.13079 0.02258 -3.10469 0.07177 0.01208 -3.09464 3.10606 -0.00804 -0.01037 -3.12446 -3.13473 -0.00805 -0.02805 3.09863 -3.13274 0.00449 -0.01808 3.11916 3.13708 -0.01118 -0.00017 3.13475 3.12872 -0.00619 0.00197 -3.13294 -0.00001 0.00022 0.00022 -0.00034 -0.00036 -0.00006 0.00006 -0.00004 0.00010 0.00038 -0.00003 -0.00004 0.00016 0.00019 0.00007 0.00011 0.00005 0.00008 0.00006 0.00004 0.00008 0.00010 0.00015 0.00000 -0.00004 -0.00011 -0.00008 0.00008 0.00007 -0.00006 -0.00001 -0.00005 0.00008 -0.00003 0.00009 0.00003 -0.00016 0.00001 0.00006 -0.00002 0.00007 -0.00005 -0.00003 0.00008 -0.00006 -0.00002 0.00010 0.00006 -0.00016 0.00007 0.00007 -0.00014 0.00004 -0.00004 0.00001 0.00018 -0.00009 -0.00009 -0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00003 0.00007 0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00084 0.00031 0.00008 -0.00113 -0.00111 0.00010 0.00033 0.00012 0.00014 0.00015 0.00011 0.00002 0.00004 0.00030 0.00016 0.00032 0.00015 0.00016 0.00017 0.00007 0.00012 0.00021 0.00068 -0.00013 -0.00024 -0.00001 -0.00018 -0.00017 0.00035 -0.00052 0.00017 0.00008 0.00011 -0.00019 0.00011 0.00011 0.00011 -0.00023 -0.00026 0.00017 0.00036 0.00006 -0.00041 0.00035 -0.00008 -0.00026 0.00028 0.00030 -0.00058 0.00028 0.00029 -0.00057 -0.00001 0.00027 -0.00026 0.00063 -0.00030 -0.00033 -0.00220 -0.00203 -0.00184 -0.00167 -0.00228 -0.00211 0.00160 0.00155 0.00191 0.00133 0.00129 0.00165 0.00161 0.00157 0.00193 -0.00437 -0.00452 -0.00454 -0.00468 0.00060 -0.00015 0.00078 0.00002 0.00013 -0.00009 0.00028 0.00006 -0.00005 -0.00029 -0.00020 -0.00043 -0.00005 -0.00021 0.00018 0.00002 -0.00010 0.00004 0.00014 0.00028 0.00017 0.00003 0.00004 -0.00011 -0.00011 0.00003 0.00005 0.00019 0.00023 0.00006 0.00032 -0.00064 -0.00070 -0.00034 -0.00009 -0.00023 0.00015 0.00074 -0.00018 -0.00025 0.00018 0.00012 0.00005 -0.00007 0.00000 -0.00002 -0.00009 0.00003 0.00008 0.00009 -0.00008 -0.00008 0.00030 -0.00097 0.00005 0.00083 0.00006 0.00014 -0.00018 -0.00023 0.00010 0.00011 0.00049 -0.00020 -0.00057 0.00032 0.00011 -0.00014 0.00001 -0.00017 0.00015 0.00006 -0.00017 0.00011 0.00025 0.00010 -0.00034 0.00014 0.00014 -0.00027 0.00018 -0.00038 0.00020 0.00044 -0.00026 -0.00018 0.00003 0.00117 -0.00137 -0.00023 -0.00021 0.00094 0.00147 0.00116 0.00076 0.00237 0.00206 0.00166 0.00184 0.00153 0.00113 0.00431 0.00511 0.00314 0.00395 -0.00044 0.00029 0.00073 0.00146 -0.00001 0.00026 -0.00080 -0.00052 -0.00032 -0.00023 0.00048 0.00057 0.00037 0.00062 0.00008 0.00034 0.00014 0.00004 0.00005 -0.00005 -0.00034 -0.00035 -0.00023 -0.00025 0.00015 0.00017 -0.00010 -0.00008 -0.00061 0.00037 0.00040 -0.00177 -0.00181 -0.00024 0.00024 -0.00011 0.00028 0.00088 -0.00007 -0.00023 0.00021 0.00042 0.00022 0.00026 0.00015 0.00014 0.00008 0.00010 0.00020 0.00030 0.00060 -0.00021 0.00006 -0.00098 -0.00013 0.00065 0.00041 -0.00038 -0.00001 -0.00015 0.00021 -0.00008 0.00060 -0.00009 -0.00046 0.00010 -0.00015 0.00004 0.00037 -0.00011 -0.00026 0.00041 -0.00025 -0.00015 0.00053 0.00040 -0.00092 0.00042 0.00043 -0.00084 0.00017 -0.00011 -0.00006 0.00108 -0.00056 -0.00052 -0.00217 -0.00086 -0.00320 -0.00189 -0.00249 -0.00118 0.00307 0.00272 0.00268 0.00370 0.00334 0.00330 0.00345 0.00309 0.00305 -0.00007 0.00059 -0.00140 -0.00073 0.00016 0.00014 0.00151 0.00148 0.00012 0.00018 -0.00052 -0.00046 -0.00037 -0.00052 0.00029 0.00014 0.00032 0.00041 0.00026 0.00036 0.00004 0.00008 0.00019 0.00022 -0.00016 -0.00033 -0.00020 -0.00036 0.00004 0.00020 -0.00005 0.00011 3.54792 3.52577 3.51457 3.44176 3.44117 2.88772 2.91290 2.08704 2.08731 2.82725 2.57507 2.68756 2.68612 2.65418 2.06562 2.65611 2.06589 2.66097 2.66238 2.06880 2.06993 2.06399 2.02032 1.92345 1.94339 1.85174 1.84725 1.86923 2.07958 2.08849 2.11492 2.09217 2.11615 2.07457 1.88060 1.88771 1.89072 1.89879 1.94723 1.95637 2.08682 2.09712 2.09872 2.08509 2.11678 2.08100 2.07357 2.06657 2.14304 2.07505 2.06657 2.14147 2.12071 2.12501 2.03741 2.03533 2.12350 2.12433 1.54098 -1.62165 -2.64133 0.47923 -0.56961 2.55095 -3.10616 1.10978 -1.02467 1.03773 -1.02951 3.11922 -0.94456 -3.01180 1.13693 -2.49797 0.66971 0.66498 -2.45053 0.03378 -3.09606 -3.12928 0.02406 -3.10457 0.07195 0.01156 -3.09510 3.10569 -0.00856 -0.01008 -3.12433 -3.13441 -0.00764 -0.02778 3.09899 -3.13270 0.00457 -0.01789 3.11938 3.13692 -0.01151 -0.00036 3.13439 3.12876 -0.00599 0.00192 -3.13283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000091 0.006551 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.994455e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 9 9 9 12 13 7 9 16 17 8 14 10 11 13 18 12 19 15 15 20 21 22 1.8778 1.8656 1.8596 1.8222 1.8219 1.5282 1.5413 1.1045 1.1044 1.4956 1.3627 1.4223 1.4213 1.4043 1.093 1.4054 1.0931 1.4081 1.4088 1.0947 1.0953 1.0921 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001 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 7 7 7 9 9 16 6 6 8 7 7 10 1 1 1 2 2 3 8 8 13 8 8 12 4 4 11 5 5 10 7 7 20 12 12 13 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 16 17 16 17 17 8 14 14 10 11 11 2 3 6 3 6 6 13 18 18 12 19 19 11 15 15 10 15 15 20 21 21 13 22 22 115.7213 110.2181 111.3448 106.1532 105.8472 107.0617 119.1274 119.6835 121.1764 119.881 121.2344 118.8689 107.7157 108.1635 108.3568 108.7869 111.5768 112.0896 119.5445 120.1624 120.2627 119.4434 121.2972 119.241 118.7764 118.3829 122.8402 118.8679 118.3813 122.7455 121.4981 121.7603 116.7384 116.5542 121.7 121.7447 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 14 14 6 6 8 8 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 4 4 11 11 5 5 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 8 14 8 14 8 14 1 2 3 1 2 3 1 2 3 10 11 10 11 20 21 20 21 13 18 13 18 12 19 12 19 5 15 5 15 4 15 4 15 13 22 13 22 12 22 12 88.4157 -92.8645 -151.1537 27.5661 -32.4935 146.2263 -178.1459 63.4303 -58.8626 59.2455 -59.1783 178.5289 -54.3169 -172.7407 64.9665 -143.1192 38.3373 38.1807 -140.3628 1.9262 -177.399 -179.3809 1.2939 -177.8856 4.1124 0.6923 -177.3097 177.964 -0.4607 -0.5939 -179.0186 -179.6069 -0.4613 -1.6069 177.5387 -179.493 0.2573 -1.0356 178.7147 179.7417 -0.6407 -0.0096 179.608 179.2625 -0.3549 0.113 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.3719999999999 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894461 0.000000 2.916106 2.902032 0.000000 6.904939 7.557480 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74386 1.22398 0.97473 1.01076 1.09240 0.89989 1.79068 1.79392 1.80311 0.22812 0.22781 0.22690 0.77216 0.81380 0.93251 0.66079 0.71368 0.92965 0.74386 1.22399 0.97464 1.01096 1.09114 0.90018 1.79979 1.78583 1.80219 0.22731 0.22872 0.22712 0.88883 0.70792 0.91930 0.86086 0.54350 0.92186 0.74386 1.22398 0.97477 1.01068 1.09329 0.90167 1.79545 1.80147 1.79075 0.22758 0.22699 0.22817 0.83405 0.91207 0.77238 0.74200 0.88183 0.68218 0.74382 1.22404 0.97445 1.00969 1.08932 0.92439 1.80226 1.78424 1.80239 0.22695 0.22819 0.22740 0.92180 0.69502 0.91841 0.92239 0.54794 0.95375 0.74382 1.22404 0.97443 1.00975 1.08944 0.92381 1.79468 1.79458 1.79963 0.22749 0.22745 0.22760 0.82619 0.82550 0.88347 0.76426 0.76288 0.89644 1.17425 0.81411 0.71979 0.66734 0.89451 0.94052 0.84681 0.12371 0.23184 0.08123 1.17438 0.81394 0.75840 0.34794 0.87676 0.91225 0.80241 -0.19135 -0.11437 0.15812 1.17431 0.81380 0.76074 0.40705 0.90517 0.92753 0.80272 -0.09198 -0.29518 0.13229 1.17467 0.81373 0.71677 0.93740 0.81478 0.77729 0.87749 0.19875 0.20724 0.20614 1.17429 0.81392 0.74786 0.53739 0.89279 0.94590 0.81105 0.06148 0.22176 0.17869 1.17429 0.81391 0.74807 0.53274 0.90543 0.93202 0.81422 0.08367 0.12985 0.23052 1.17435 0.81392 0.75011 0.62368 0.94407 0.80825 0.85154 0.04361 -0.05676 0.21532 1.17436 0.81394 0.75047 0.62409 0.88478 0.89054 0.82807 0.01152 -0.02885 0.20387 1.17440 0.81409 0.75416 0.65294 0.94531 0.91350 0.76587 0.29287 0.13215 0.25559 1.17431 0.81401 0.74918 0.51244 0.93105 0.89721 0.81572 0.17576 -0.04219 0.18654 0.50825 0.21791 0.51426 0.21944 0.51497 0.21800 0.51874 0.23153 0.51673 0.24813 0.51798 0.23946 0.51143 0.21238 0.2953 -0.7338 -2.1340 2.2758 -126.6872 -120.3782 -122.6937 -1.0069 -6.1770 1.2324 -3.4342 2.8749 0.5593 -1.0069 -6.1770 1.2324 -97.4896 -55.1480 -62.3613 -15.3590 -6.0379 -32.2056 -21.4027 -11.6622 -27.9558 -3.0295 -5524.4925 -1849.1128 -710.7483 -84.6848 -119.1706 -42.7426 52.6505 -73.4712 45.7553 -1235.0123 -1037.8053 -426.5497 28.7479 -29.9787 -22.3375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022988 0.000000 3.026788 3.028701 0.000000 7.229757 8.002257 5.765702 0.000000 8.689622 7.397507 6.050664 5.555326 0.000000 2.779356 2.823265 2.826584 5.640508 6.576111 0.000000 4.218349 3.335299 3.292989 5.323276 5.305904 1.528243 0.000000 5.070240 4.456402 3.395121 4.113989 4.115489 2.607231 1.495649 0.000000 1.877804 1.865562 1.859619 6.418279 6.958139 1.541314 2.599178 3.477284 0.000000 6.158151 5.021704 3.980001 4.621216 2.786056 3.824696 2.525787 1.422321 4.412602 0.000000 5.254997 5.410304 3.780458 2.785939 4.623012 3.094151 2.541994 1.421319 4.030041 2.448510 0.000000 6.444946 6.606670 4.612883 1.822239 4.077814 4.468208 3.821095 2.441145 5.248422 2.798991 1.405418 0.000000 7.185561 6.299661 4.775779 4.078325 1.821948 4.991226 3.810509 2.442314 5.541947 1.404310 2.801142 2.396042 0.000000 5.039978 3.465966 4.331828 6.439683 5.580839 2.501014 1.362704 2.490803 3.426716 3.014302 3.694730 4.860885 4.376761 0.000000 7.351742 7.032531 5.089611 2.782542 2.782893 5.298397 4.363370 2.868198 5.937687 2.469248 2.470653 1.408053 1.408829 5.183315 0.000000 2.884722 2.945087 3.773752 6.469024 7.456929 1.104473 2.173027 3.480241 2.131364 4.675051 3.972891 5.376173 5.902755 2.642222 6.240126 0.000000 2.832299 3.767061 3.001909 4.892153 6.781553 1.104406 2.187210 2.750311 2.127212 4.116068 2.683997 4.012829 5.063092 3.357162 5.068387 1.776330 0.000000 6.379864 4.714826 4.218234 5.713562 2.908861 4.106236 2.740458 2.186263 4.530286 1.092966 3.443178 3.891354 2.171105 2.795299 3.451586 4.846780 4.645505 0.000000 4.782709 5.470817 3.938799 2.889241 5.715572 2.842710 2.786165 2.197574 3.896746 3.451210 1.093142 2.161271 3.893668 3.999185 3.445545 3.588082 2.106086 4.365721 0.000000 4.901797 3.158712 4.758235 7.367376 6.609566 2.720440 2.148058 3.497956 3.496971 4.079412 4.617722 5.862917 5.457561 1.094708 6.258953 2.448002 3.697031 3.762649 4.752222 0.000000 6.095571 4.336036 5.057115 6.607980 5.015146 3.516924 2.151222 2.735854 4.409315 2.793244 3.998800 4.944602 4.053386 1.095255 5.013566 3.716935 4.275964 2.393755 4.502831 1.864634 0.000000 8.314703 8.064249 5.972876 2.926828 2.928138 6.363181 5.455406 3.960248 6.955631 3.460540 3.461452 2.188882 2.190052 6.250370 1.092056 7.312579 6.074846 4.354059 4.344442 7.332444 6.016315 0.000000 0.4751244 0.1888714 0.1566263 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= 190 191 192 192 192 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6487 LenP2D= 19852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 191 192 192 192 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2684.28209405323 -2683.94611234360 0.335981709630 -2684.46151750726 -0.515405163662 -2684.51463453218 -0.053117024920 -2684.55994975344 -0.045315221261 -2684.56448519365 -0.004535440209 -2684.56523544785 -0.000750254198 -2684.56555822144 -0.000322773592 -2684.56557851340 -0.000020291956 -2684.56558240377 -0.000003890375 -2684.56579374533 -0.000211341555 -2684.56579408595 -0.000000340627 -2684.56579384142 0.000000244539 -2684.56579433340 -0.000000491989 -2684.56579434770 -0.000000014300 -2684.56579435000 -0.000000002295 -2684.56579435000 0.000000000002 -2684.56579435004 -0.000000000038 -2684.56579435011 -0.000000000073 -2684.56579435 19 2.677251759053e+03 -9.433222604951e+03 2.534266615844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16180674e-01 -2.88680330e-01 -8.39570591e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021012533 0.023992368 -0.008500361 0.014513414 -0.030879874 0.007167275 -0.020522231 0.011783890 0.022920764 -0.011694227 0.041733949 -0.003848337 -0.028703468 -0.027907015 0.016760842 0.003660467 -0.005150974 -0.009919270 0.015053051 -0.003197251 -0.006942726 0.004730188 0.003972711 0.001894457 -0.016839379 -0.009835408 -0.019556129 -0.010000705 -0.013624405 0.007669363 -0.003950558 0.016303811 -0.002711705 0.009466114 -0.034182752 0.002523775 0.024530910 0.021048409 -0.015370555 0.011209225 -0.001070642 -0.004592863 -0.018368540 0.007051095 0.005690074 0.005703776 -0.002979123 0.002074581 -0.003948532 0.008223329 0.004880277 0.003921252 -0.003184613 0.000322660 0.005368893 0.002096532 -0.001570292 0.005848059 -0.002958118 -0.000841346 -0.006759211 -0.002815889 0.000255898 -0.004231029 0.001579970 0.001693618 0.041733949 0.013748761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2684.58668197507 -2684.58681645656 -0.000134481492 -2684.58681280415 0.000003652412 -2684.58681845609 -0.000005651942 -2684.58693093126 -0.000112475175 -2684.58693094025 -0.000000008985 -2684.58693073948 0.000000200768 -2684.58693153083 -0.000000791350 -2684.58693155323 -0.000000022400 -2684.58693155373 -0.000000000499 -2684.58693155389 -0.000000000162 -2684.58693155395 -0.000000000055 -2684.58693155 12 2.676173990583e+03 -9.357599020935e+03 2.497094152425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729818 -100.729114 -100.727699 -100.718739 -100.718050 -10.089846 -9.990763 -9.990087 -9.957322 -9.955959 -9.953898 -9.944661 -9.940552 -9.938164 -9.924562 -9.208622 -9.207942 -9.206464 -9.197711 -9.197016 -7.035131 -7.034427 -7.032930 -7.023606 -7.022915 -7.020395 -7.020138 -7.019699 -7.019518 -7.018224 -7.018130 -7.009685 -7.009315 -7.009007 -7.008604 -0.867842 -0.841507 -0.804060 -0.786782 -0.770716 -0.768344 -0.750259 -0.704107 -0.688963 -0.673419 -0.597890 -0.568906 -0.554885 -0.514878 -0.492696 -0.464677 -0.461711 -0.449553 -0.436261 -0.419863 -0.419032 -0.406979 -0.401505 -0.379008 -0.375301 -0.362274 -0.347062 -0.340991 -0.326339 -0.313159 -0.312006 -0.303893 -0.296401 -0.286838 -0.285250 -0.282954 -0.280943 -0.273082 -0.266620 -0.237532 -0.234485 -0.103792 -0.088463 -0.068111 -0.058437 -0.048684 -0.046296 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0.24852 0.51226 0.24521 0.50638 0.20721 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 Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H 0.095019 0.091178 0.106564 -0.047317 -0.045721 -0.487884 0.461084 0.403589 -0.572103 -0.390322 -0.366056 -0.082568 -0.072917 -0.689221 -0.245160 0.275771 0.266426 0.279224 0.251822 0.239652 0.242536 0.286405 0.00000 1.91773817e-01 -3.39344707e-01 -9.22754281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4874 -0.8625 -2.3454 2.5461 -128.8681 -121.8755 -123.4998 -1.3888 -6.6587 2.0015 -4.1203 2.8723 1.2480 -1.3888 -6.6587 2.0015 -99.5654 -41.6676 -68.0145 -9.8853 -2.1380 -36.2933 -19.5835 -7.4052 -29.9064 -4.7971 -5761.2745 -1873.2042 -859.9515 8.9927 -143.4537 65.9437 126.1910 -88.5378 121.5707 -1282.4240 -1103.0008 -451.1892 61.5399 -36.8604 13.2090 0 -2684.5869316 7.638E-9 1.733E-4 -3.0633502,2.1354844,0.9278659,-1.0325724,-4.950548,1.4880846 C01 [X(C10H7Cl5)] 0.1917738 -0.3393447 -0.9227543 @ -0.000062632 0.000057511 -0.000029520 0.000089682 -0.000191185 0.000042483 -0.000137443 0.000067275 0.000163608 0.000091531 -0.000325120 0.000054308 0.000213772 0.000230968 -0.000165646 -0.000041094 -0.000118892 -0.000181283 0.000261531 -0.000029819 -0.000217670 -0.000180515 -0.000049519 0.000220622 0.000169551 0.000054307 -0.000133208 0.000156326 0.000160833 -0.000137794 -0.000106307 -0.000051573 0.000026977 -0.000249905 0.000656856 -0.000111989 -0.000537294 -0.000371804 0.000348933 0.000091519 0.000104693 0.000005610 0.000290802 -0.000127810 -0.000101475 0.000036935 -0.000083437 0.000118916 -0.000040306 0.000097592 0.000060616 0.000028886 -0.000068060 0.000007736 0.000047724 0.000024939 -0.000017861 0.000036909 -0.000037955 0.000019707 -0.000076412 -0.000034506 -0.000005678 -0.000083261 0.000034705 0.000032609 297.3719999999999 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000092617 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.3719999999999 0 1 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16592.inp" -scrdir="/scratch/" chk=000092617-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 000092617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000665 0.000170 0.027792 0.008293 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.161944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.7439379438 204 448 204 76 76 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 22 22 22 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 0 297.3719999999999 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022988 0.000000 3.026789 3.028701 0.000000 7.229757 8.002257 5.765703 0.000000 8.689622 7.397507 6.050664 5.555326 0.000000 2.779356 2.823265 2.826585 5.640509 6.576111 0.000000 4.218348 3.335299 3.292989 5.323276 5.305904 1.528243 0.000000 5.070241 4.456403 3.395122 4.113989 4.115488 2.607232 1.495649 0.000000 1.877805 1.865561 1.859619 6.418279 6.958139 1.541314 2.599177 3.477285 0.000000 6.158151 5.021704 3.980001 4.621216 2.786056 3.824696 2.525787 1.422320 4.412602 0.000000 5.254996 5.410304 3.780458 2.785940 4.623011 3.094151 2.541993 1.421319 4.030041 2.448510 0.000000 6.444945 6.606670 4.612883 1.822239 4.077814 4.468208 3.821094 2.441145 5.248422 2.798990 1.405418 0.000000 7.185561 6.299661 4.775780 4.078325 1.821948 4.991227 3.810509 2.442313 5.541947 1.404311 2.801142 2.396042 0.000000 5.039978 3.465966 4.331828 6.439683 5.580838 2.501014 1.362704 2.490802 3.426716 3.014302 3.694730 4.860884 4.376761 0.000000 7.351741 7.032531 5.089612 2.782542 2.782893 5.298397 4.363370 2.868198 5.937687 2.469248 2.470653 1.408053 1.408828 5.183314 0.000000 2.884722 2.945088 3.773752 6.469024 7.456928 1.104472 2.173026 3.480241 2.131364 4.675051 3.972890 5.376173 5.902755 2.642222 6.240126 0.000000 2.832299 3.767060 3.001908 4.892154 6.781553 1.104405 2.187210 2.750312 2.127212 4.116067 2.683996 4.012829 5.063092 3.357162 5.068387 1.776329 0.000000 6.379863 4.714826 4.218234 5.713563 2.908862 4.106236 2.740459 2.186262 4.530286 1.092966 3.443177 3.891354 2.171106 2.795298 3.451586 4.846780 4.645505 0.000000 4.782709 5.470817 3.938799 2.889241 5.715572 2.842711 2.786165 2.197575 3.896746 3.451210 1.093142 2.161271 3.893668 3.999185 3.445545 3.588082 2.106086 4.365722 0.000000 4.901797 3.158712 4.758235 7.367377 6.609566 2.720439 2.148058 3.497956 3.496971 4.079412 4.617722 5.862917 5.457562 1.094709 6.258953 2.448002 3.697031 3.762649 4.752223 0.000000 6.095571 4.336036 5.057116 6.607980 5.015146 3.516923 2.151222 2.735853 4.409315 2.793244 3.998799 4.944601 4.053387 1.095254 5.013566 3.716934 4.275963 2.393755 4.502831 1.864633 0.000000 8.314703 8.064249 5.972876 2.926828 2.928138 6.363181 5.455407 3.960248 6.955631 3.460539 3.461452 2.188883 2.190051 6.250369 1.092057 7.312579 6.074846 4.354060 4.344443 7.332444 6.016315 0.000000 C10H7Cl5 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 0 297.3719999999999 AuxInfo=1/0/N:14,10,11,15,6,7,8,13,12,9,5,4,1,2,3/E:(2,3)(8,9)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:22ClClClClClCC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s1s2s3s6;s8;s8;s4s11;s5s10;s7;s12s13;s6;s6;s10;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4751244 0.1888714 0.1566263 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= 7750 NPrTT= 36377 LenC2= 6487 LenP2D= 19852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 191 192 192 192 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2684.33214958796 -2684.00634052833 0.325809059627 -2684.46001543582 -0.453674907487 -2684.53370484377 -0.073689407952 -2684.57978840148 -0.046083557709 -2684.58575702947 -0.005968627996 -2684.58662190169 -0.000864872214 -2684.58682283522 -0.000200933531 -2684.58685071048 -0.000027875261 -2684.58685362718 -0.000002916695 -2684.58697651110 -0.000122883926 -2684.58697636018 0.000000150920 -2684.58697648644 -0.000000126262 -2684.58697699868 -0.000000512235 -2684.58697702438 -0.000000025701 -2684.58697702778 -0.000000003397 -2684.58697702786 -0.000000000083 -2684.58697702786 -0.000000000002 -2684.58697702791 -0.000000000051 -2684.58697703 19 2.676173932555e+03 -9.357598834484e+03 2.497093986958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938875. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.41D-14 1.45D-09 XBig12= 3.75D+02 9.38D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.41D-14 1.45D-09 XBig12= 6.33D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 1.41D-14 1.45D-09 XBig12= 8.27D-01 1.48D-01. 66 vectors produced by pass 3 Test12= 1.41D-14 1.45D-09 XBig12= 1.06D-03 3.31D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.45D-09 XBig12= 4.91D-07 6.31D-05. 14 vectors produced by pass 5 Test12= 1.41D-14 1.45D-09 XBig12= 8.64D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.45D-09 XBig12= 1.80D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 341 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.771 1.364 180.173 -32.734 -7.066 103.314 310.992 9.199 373.779 -86.287 -21.477 182.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1203.700S 2017-06-19T22:14:56.000+02:00 -100.72983 -100.72912 -100.72770 -100.71874 -100.71804 -10.08984 -9.99076 -9.99009 -9.95732 -9.95596 -9.95389 -9.94466 -9.94055 -9.93816 -9.92456 -9.20863 -9.20795 -9.20646 -9.19771 -9.19701 -7.03514 -7.03443 -7.03293 -7.02361 -7.02291 -7.02041 -7.02015 -7.01971 -7.01953 -7.01822 -7.01813 -7.00969 -7.00932 -7.00900 -7.00860 -0.86785 -0.84151 -0.80406 -0.78678 -0.77072 -0.76835 -0.75026 -0.70411 -0.68896 -0.67342 -0.59789 -0.56891 -0.55489 -0.51488 -0.49270 -0.46468 -0.46171 -0.44955 -0.43626 -0.41986 -0.41903 -0.40698 -0.40150 -0.37901 -0.37530 -0.36227 -0.34706 -0.34099 -0.32634 -0.31316 -0.31201 -0.30389 -0.29640 -0.28684 -0.28525 -0.28296 -0.28095 -0.27309 -0.26662 -0.23753 -0.23448 -0.10379 -0.08846 -0.06811 -0.05843 -0.04869 -0.04630 -0.02809 -0.00509 0.06403 0.07340 0.09968 0.11299 0.11568 0.11671 0.12889 0.13246 0.14958 0.15702 0.18303 0.19577 0.20286 0.24100 0.24592 0.24843 0.25672 0.27249 0.28120 0.29467 0.30584 0.31513 0.32371 0.32461 0.33386 0.34477 0.35043 0.35627 0.36516 0.36928 0.37331 0.38927 0.39670 0.41136 0.42869 0.43620 0.44899 0.47351 0.48367 0.49709 0.50806 0.53330 0.53381 0.55801 0.57060 0.58639 0.60052 0.60383 0.61169 0.61949 0.63170 0.64317 0.67057 0.67801 0.68724 0.68922 0.70423 0.71076 0.73628 0.74512 0.75236 0.78119 0.80304 0.82296 0.85010 0.86525 0.88056 0.89187 0.91591 0.93554 0.95449 0.95841 0.99599 1.01199 1.02496 1.07252 1.10885 1.12874 1.15435 1.17476 1.23009 1.24660 1.29376 1.33405 1.39981 5.84514 5.84989 5.85610 5.86134 5.86605 5.86968 5.88364 5.89220 5.89346 5.89652 5.89728 5.89827 5.90257 5.90576 5.91099 8.55216 8.71469 8.74506 8.76500 8.83901 22.25235 22.40845 22.47691 22.48947 22.58304 22.60673 22.63260 22.66389 22.67984 22.75257 217.42783 217.59895 217.63160 217.66099 217.74934 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 Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H 0.095009 0.091184 0.106556 -0.047326 -0.045680 -0.488166 0.461289 0.403615 -0.571952 -0.390230 -0.366101 -0.082561 -0.072989 -0.689373 -0.245165 0.275802 0.266445 0.279185 0.251819 0.239688 0.242554 0.286397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl C C C C C C C C C C 0.095009 0.091184 0.106556 -0.047326 -0.045680 0.054081 0.461289 0.403615 -0.571952 -0.111045 -0.114283 -0.082561 -0.072989 -0.207130 0.041232 0.00000 -1.76934007e-01 -1.22454805e-01 9.78182582e-01 1.85771085e+02 1.36449123e+00 1.80172773e+02 -3.27342654e+01 -7.06564291e+00 1.03314429e+02 -0.0016 -0.0007 -0.0004 0.9436 4.3938 6.6692 19.3698 28.7002 42.4943 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 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