Gaussian 09 GINC-KIMIK2029 CBGUSER 000079069 EM64L-G09RevD.01 12-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 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29116.inp" -scrdir="/scratch/" chk=000079069.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 000079069 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 24 3 4 5 9 6 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4307 0.9725 1.5512 1.5448 1.5502 1.0997 1.5253 1.095 1.5224 1.0959 1.096 1.5227 1.0966 1.096 1.0933 1.0954 1.0957 1.0948 1.0944 1.0937 1.0934 1.0954 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 24 4 5 9 5 9 9 2 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 107.5923 113.3691 109.8218 107.1931 113.0099 107.3617 105.5846 108.5591 107.535 107.7846 113.8996 110.5156 108.3388 114.9827 110.3596 108.8571 109.3649 106.7056 106.1412 114.1862 110.0367 109.5585 108.7157 108.795 105.1499 111.911 110.8469 110.5552 108.86 107.8526 106.6239 110.0413 111.0222 111.5448 108.0384 107.432 108.6278 111.9002 109.5371 112.007 107.3236 108.7277 107.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 6 10 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -175.7955 60.544 -56.0639 -177.4113 -57.6491 64.5774 55.1157 174.8778 -62.8957 -59.1187 60.6434 -177.1301 177.8381 -57.8919 58.2178 -56.3709 67.8991 -175.9911 59.6432 -176.0869 -59.9771 64.4661 -58.0955 -173.2324 -63.207 174.2314 59.0945 179.7268 57.1652 -57.9717 -172.794 65.4704 -52.5469 66.867 -54.8685 -172.8858 -56.5499 -178.2854 63.6973 -172.4305 -52.8723 68.4351 62.7772 -177.6646 -56.3571 -51.6253 67.9329 -170.7596 58.5585 177.452 -63.8339 -178.1623 -59.2688 59.4454 -64.1597 54.7338 173.448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 144 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= 3240 NPrTT= 15792 LenC2= 3183 LenP2D= 11463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.12D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00330 0.00346 0.00434 0.00469 0.00488 0.00630 0.03422 0.03477 0.03625 0.03968 0.04790 0.04833 0.04929 0.05161 0.05377 0.05456 0.05544 0.05572 0.05615 0.05626 0.05650 0.07861 0.08633 0.08942 0.12444 0.12529 0.15021 0.15949 0.15991 0.16000 0.16000 0.16005 0.16012 0.16056 0.16140 0.16289 0.17863 0.17996 0.18469 0.22215 0.23365 0.25199 0.27284 0.28299 0.29823 0.30122 0.30331 0.31673 0.33407 0.33850 0.33985 0.34136 0.34173 0.34186 0.34204 0.34244 0.34257 0.34280 0.34405 0.34438 0.34564 0.34782 0.35691 0.37876 0.52384 RFO step: Lambda=-1.15433113D-07. 1 2 0.00130350 0.00000085 0.00000055 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.80579 1.87196 2.92957 2.93876 2.94259 2.10181 2.91134 2.10480 2.91921 2.09669 2.09221 2.92169 2.08684 2.09302 2.08686 2.08905 2.09392 2.08963 2.09127 2.08733 2.09041 2.08944 2.08869 1.89564 1.94135 1.94218 1.85187 1.97396 1.88203 1.86552 1.84402 1.91496 1.90271 1.99456 1.90501 1.90049 1.98847 1.91438 1.90561 1.90807 1.88839 1.85398 2.01253 1.87924 1.89544 1.90385 1.90382 1.86331 1.95114 1.92680 1.93290 1.89620 1.86785 1.88672 1.93393 1.93679 1.95254 1.88082 1.87756 1.87926 1.95753 1.92611 1.94593 1.87536 1.88375 1.87156 3.06552 0.90747 -1.17234 -3.13049 -1.02356 1.10892 0.93464 3.04158 -1.10913 -1.08831 1.01863 -3.13208 3.13098 -1.00707 1.01785 -0.95163 1.19351 -3.06475 1.10727 -3.03078 -1.00586 1.17561 -0.95405 -2.96552 -1.02453 3.12899 1.11752 -3.09304 1.06049 -0.95098 -3.06304 1.10718 -0.98182 1.15308 -0.95989 -3.04889 -0.98186 -3.09483 1.09936 -3.04265 -0.95385 1.14541 1.09195 -3.10243 -1.00318 -0.91996 1.16884 -3.01509 1.06504 -3.12782 -1.04984 -3.10176 -1.01143 1.06655 -1.07254 1.01778 3.09576 -0.00009 0.00005 0.00004 0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00015 0.00004 0.00009 0.00012 0.00010 0.00003 0.00005 0.00010 0.00005 0.00006 0.00002 0.00004 0.00002 0.00005 0.00002 0.00006 0.00004 0.00006 0.00005 0.00003 0.00004 0.00005 0.00006 -0.00002 0.00003 0.00000 -0.00012 0.00016 -0.00007 -0.00003 -0.00012 -0.00012 0.00012 0.00010 0.00003 -0.00002 0.00008 0.00002 0.00007 -0.00001 -0.00012 -0.00004 0.00006 -0.00013 0.00006 -0.00012 0.00007 0.00006 -0.00011 0.00001 -0.00005 0.00006 0.00005 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00191 0.00193 0.00194 0.00031 0.00014 0.00021 0.00007 -0.00010 -0.00003 0.00017 0.00001 0.00007 -0.00035 -0.00029 -0.00029 -0.00020 -0.00015 -0.00015 -0.00018 -0.00013 -0.00013 -0.00041 -0.00020 -0.00023 -0.00058 -0.00037 -0.00040 -0.00057 -0.00036 -0.00039 0.00039 0.00038 0.00035 0.00056 0.00055 0.00051 0.00046 0.00045 0.00042 0.00033 0.00033 0.00031 0.00026 0.00026 0.00024 0.00038 0.00038 0.00036 -0.00029 -0.00028 -0.00024 -0.00050 -0.00050 -0.00045 -0.00046 -0.00046 -0.00041 -0.00035 0.00003 0.00009 -0.00013 -0.00027 -0.00002 0.00010 0.00003 0.00000 0.00004 -0.00008 -0.00003 0.00002 -0.00016 -0.00003 -0.00012 -0.00008 -0.00008 -0.00003 -0.00004 -0.00003 -0.00010 -0.00006 0.00024 -0.00005 -0.00022 0.00003 0.00002 0.00018 0.00007 -0.00001 0.00036 0.00000 -0.00003 -0.00017 -0.00014 -0.00004 0.00002 -0.00017 0.00008 0.00003 0.00009 -0.00022 -0.00012 -0.00014 0.00012 0.00016 0.00024 -0.00009 0.00006 -0.00016 0.00006 0.00001 0.00013 0.00001 -0.00003 -0.00001 -0.00002 0.00012 -0.00007 0.00011 -0.00001 -0.00020 0.00005 -0.00008 0.00015 -0.00070 -0.00086 -0.00090 -0.00184 -0.00141 -0.00175 -0.00165 -0.00123 -0.00156 -0.00164 -0.00121 -0.00155 -0.00060 -0.00051 -0.00049 -0.00092 -0.00083 -0.00081 -0.00071 -0.00062 -0.00060 -0.00039 -0.00030 -0.00045 -0.00016 -0.00007 -0.00021 -0.00043 -0.00034 -0.00049 0.00057 0.00051 0.00041 0.00035 0.00029 0.00019 0.00070 0.00064 0.00054 0.00072 0.00068 0.00056 0.00066 0.00062 0.00051 0.00050 0.00046 0.00034 -0.00100 -0.00087 -0.00083 -0.00122 -0.00109 -0.00105 -0.00078 -0.00065 -0.00061 -0.00049 0.00007 0.00018 -0.00001 -0.00017 0.00001 0.00016 0.00012 0.00005 0.00009 -0.00006 0.00001 0.00005 -0.00011 -0.00002 -0.00007 -0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00022 -0.00003 -0.00022 -0.00009 0.00019 0.00011 0.00004 -0.00013 0.00024 0.00013 0.00007 -0.00014 -0.00016 0.00004 0.00004 -0.00011 0.00006 -0.00009 0.00005 -0.00016 -0.00025 -0.00008 0.00000 0.00023 0.00030 -0.00021 0.00008 -0.00020 0.00012 0.00005 0.00017 0.00003 -0.00004 -0.00002 -0.00002 0.00013 -0.00008 0.00010 -0.00001 -0.00021 0.00006 -0.00011 0.00018 0.00121 0.00106 0.00104 -0.00153 -0.00127 -0.00153 -0.00158 -0.00132 -0.00159 -0.00146 -0.00121 -0.00147 -0.00094 -0.00080 -0.00078 -0.00112 -0.00098 -0.00096 -0.00089 -0.00074 -0.00072 -0.00080 -0.00050 -0.00068 -0.00073 -0.00044 -0.00061 -0.00100 -0.00071 -0.00088 0.00096 0.00090 0.00076 0.00091 0.00084 0.00070 0.00116 0.00109 0.00096 0.00105 0.00102 0.00087 0.00092 0.00089 0.00074 0.00088 0.00084 0.00070 -0.00128 -0.00115 -0.00106 -0.00172 -0.00159 -0.00150 -0.00124 -0.00111 -0.00102 2.80530 1.87203 2.92975 2.93875 2.94242 2.10183 2.91150 2.10493 2.91927 2.09678 2.09215 2.92170 2.08689 2.09291 2.08684 2.08898 2.09388 2.08960 2.09129 2.08732 2.09042 2.08938 2.08868 1.89586 1.94133 1.94195 1.85178 1.97415 1.88214 1.86556 1.84390 1.91520 1.90284 1.99464 1.90486 1.90033 1.98851 1.91442 1.90550 1.90813 1.88830 1.85403 2.01237 1.87898 1.89536 1.90385 1.90405 1.86361 1.95094 1.92687 1.93269 1.89632 1.86791 1.88689 1.93396 1.93675 1.95253 1.88080 1.87769 1.87918 1.95763 1.92610 1.94572 1.87542 1.88364 1.87174 3.06673 0.90853 -1.17130 -3.13202 -1.02483 1.10739 0.93306 3.04025 -1.11072 -1.08977 1.01742 -3.13355 3.13003 -1.00788 1.01707 -0.95274 1.19253 -3.06571 1.10638 -3.03153 -1.00658 1.17481 -0.95456 -2.96620 -1.02527 3.12855 1.11691 -3.09404 1.05979 -0.95186 -3.06208 1.10807 -0.98106 1.15399 -0.95905 -3.04818 -0.98070 -3.09374 1.10031 -3.04160 -0.95283 1.14628 1.09287 -3.10154 -1.00243 -0.91908 1.16968 -3.01439 1.06376 -3.12897 -1.05090 -3.10348 -1.01302 1.06505 -1.07379 1.01667 3.09474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.004811 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 24 3 4 5 9 6 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4848 0.9906 1.5503 1.5551 1.5572 1.1122 1.5406 1.1138 1.5448 1.1095 1.1071 1.5461 1.1043 1.1076 1.1043 1.1055 1.1081 1.1058 1.1067 1.1046 1.1062 1.1057 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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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 24 24 24 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 6 10 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 175.6416 51.9939 -67.1703 -179.3641 -58.6454 63.5364 53.551 174.2697 -63.5485 -62.3556 58.3631 -179.4551 179.3917 -57.701 58.3186 -54.5241 68.3832 -175.5973 63.4416 -173.651 -57.6315 67.3574 -54.6631 -169.9118 -58.7015 179.278 64.0293 -177.2179 60.7616 -54.4871 -175.4992 63.4365 -56.254 66.0666 -54.9978 -174.6883 -56.2566 -177.3209 62.9886 -174.3309 -54.6515 65.6269 62.5643 -177.7562 -57.4778 -52.7099 66.9696 -172.752 61.0224 -179.2107 -60.1512 -177.7175 -57.9505 61.109 -61.4523 58.3147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421915 0.000000 1.430651 1.551200 0.000000 3.814959 1.544827 2.587226 0.000000 2.848853 1.550208 2.537755 2.581055 0.000000 2.384998 2.578737 1.525296 3.094885 3.922334 0.000000 5.007260 2.586662 3.964408 1.522413 3.092646 4.504841 0.000000 3.538466 2.579918 3.098688 3.144439 1.522702 4.540715 3.736328 0.000000 2.630020 1.099744 2.150390 2.147055 2.128056 2.798771 2.805730 3.477487 0.000000 2.050042 2.189912 1.094969 2.881819 2.805411 2.139268 4.307355 2.781275 3.068435 0.000000 4.143670 2.182993 2.826068 1.095888 2.898232 3.412252 2.150612 2.894496 3.064454 2.686654 0.000000 4.094073 2.163858 2.805294 1.096033 3.512781 2.724348 2.116207 4.147804 2.459409 3.218684 1.752170 0.000000 2.481592 2.184142 2.759295 3.521052 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2.176445 2.860483 5.182739 1.093722 3.271893 3.288939 4.559162 2.484109 3.042819 3.864416 2.289981 5.024278 5.348952 6.208203 1.764191 1.777257 0.000000 4.276757 2.848650 3.502464 2.830751 2.180843 4.761079 3.291451 1.093379 3.823802 3.081015 2.309574 3.850153 3.069732 2.530443 4.758688 5.395540 5.468521 3.942658 4.109553 2.769785 0.000000 4.280137 3.514797 4.084038 4.110910 2.152723 5.568324 4.444659 1.095431 4.271839 3.785491 3.889409 5.155778 2.463782 2.435703 5.871706 6.101220 6.157826 5.292723 4.977255 3.769672 1.763160 0.000000 3.150496 2.890482 2.819971 3.590568 2.182035 4.246688 4.501725 1.093212 3.849745 2.220541 3.212216 4.441758 2.500662 3.068672 4.554821 4.981872 4.669079 5.295850 5.123840 4.201587 1.777115 1.760787 0.000000 0.972459 3.265200 1.957915 4.528016 3.714164 2.533583 5.829078 4.161006 3.533112 2.259823 4.722958 4.702937 3.336295 4.729068 3.508363 2.977143 2.306626 6.668608 5.987187 6.123374 4.877438 4.887548 3.549801 0.000000 2.3243044 1.4865496 1.0497525 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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 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 -18.74672 -9.93734 -9.88783 -9.88220 -9.87749 -9.87343 -9.86970 -9.86609 -0.93635 -0.73303 -0.67134 -0.66862 -0.60821 -0.54919 -0.54510 -0.47845 -0.45481 -0.41147 -0.40629 -0.38731 -0.36757 -0.35364 -0.35197 -0.33200 -0.32548 -0.31199 -0.30482 -0.29550 -0.28294 -0.26534 -0.26156 -0.24886 -0.20829 0.05213 0.08793 0.09677 0.10289 0.11964 0.13289 0.13802 0.14946 0.15691 0.16062 0.16685 0.17172 0.17754 0.18458 0.18778 0.19049 0.19553 0.21389 0.21936 0.23925 0.24528 0.25180 0.25929 0.27580 0.28622 0.29870 0.30919 0.33046 0.34288 0.34440 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85953 0.94074 0.91015 1.02054 1.25537 1.19076 0.23074 0.46714 0.43174 1.17433 0.81408 0.72596 0.56280 0.85102 0.87279 0.89592 0.00025 0.00266 0.07478 1.17441 0.81409 0.74453 0.53326 0.84908 0.83354 0.87722 0.07496 0.07295 0.13347 1.17425 0.81424 0.72354 0.61935 0.86936 0.90601 0.90207 0.07055 0.19454 0.17389 1.17425 0.81423 0.72240 0.63817 0.92593 0.86850 0.88141 0.16009 0.09834 0.13666 1.17422 0.81425 0.72806 0.67524 0.90534 0.89337 0.93167 0.21168 0.15422 0.25156 1.17421 0.81434 0.72567 0.67871 0.88471 0.92591 0.91452 0.15033 0.23317 0.21249 1.17420 0.81436 0.72564 0.67446 0.92242 0.91231 0.89234 0.25169 0.21703 0.15762 0.51919 0.27710 0.52706 0.27212 0.51979 0.27293 0.52138 0.26477 0.51545 0.23919 0.52124 0.27278 0.51525 0.26325 0.51204 0.25510 0.51572 0.28697 0.51537 0.26924 0.51516 0.26919 0.51674 0.25946 0.51792 0.26271 0.51550 0.26852 0.51795 0.25340 0.50038 0.16250 0.5004 0.8499 1.3871 1.7020 -48.2639 -53.2628 -53.6161 0.1290 3.5354 -1.0347 3.4504 -1.5485 -1.9019 0.1290 3.5354 -1.0347 33.4839 -2.3207 -5.4500 1.3261 -4.9922 6.9241 0.6364 1.1993 -2.1476 -3.9281 -810.8740 -590.7827 -179.3923 -27.4512 5.9442 -10.7808 8.7374 -3.8096 3.1496 -245.8536 -185.3937 -129.9449 -1.4691 -1.4074 -3.5309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418684 0.000000 1.484760 1.550262 0.000000 3.822355 1.555123 2.562776 0.000000 2.831034 1.557154 2.565178 2.596778 0.000000 2.474191 2.596341 1.540616 3.082295 3.960911 0.000000 5.017347 2.598785 3.960704 1.544780 3.081675 4.520236 0.000000 3.609998 2.621750 3.196575 3.149822 1.546092 4.650173 3.666887 0.000000 2.621680 1.112232 2.144052 2.171366 2.160544 2.784104 2.853087 3.537714 0.000000 2.126701 2.185562 1.113813 2.827250 2.829541 2.173746 4.266165 2.874441 3.073169 0.000000 4.135693 2.193610 2.787066 1.109519 2.913930 3.395008 2.179844 2.890797 3.092180 2.594641 0.000000 4.122417 2.185336 2.783236 1.107150 3.540008 2.697573 2.163403 4.179231 2.476789 3.172694 1.772929 0.000000 2.379128 2.165239 2.731779 3.525028 1.104309 4.154087 4.086267 2.173999 2.460519 3.111374 3.886053 4.335227 0.000000 3.775517 2.179836 3.505783 2.861153 1.107576 4.754163 2.754089 2.176395 2.434185 3.860503 3.341497 3.830136 1.775278 0.000000 3.445672 2.927581 2.203685 2.819742 4.373224 1.104316 4.251579 4.892460 3.247414 2.510596 2.984224 2.182034 4.802677 5.083634 0.000000 2.760730 2.821638 2.186947 3.390021 4.236754 1.105476 4.612280 5.219392 2.554076 3.097379 3.993491 2.883629 4.341545 4.862886 1.795036 0.000000 2.709804 3.548895 2.193336 4.114978 4.750595 1.108056 5.593087 5.294657 3.766269 2.540393 4.269238 3.742876 4.787584 5.644515 1.778663 1.791930 0.000000 5.946114 3.551020 4.754617 2.196049 4.126890 5.100349 1.105784 4.507686 3.821895 4.957808 2.545410 2.463907 5.159913 3.819727 4.609657 5.221747 6.153413 0.000000 5.135283 2.828787 4.268896 2.198781 3.351853 4.722180 1.106652 4.294525 2.637577 4.814488 3.106935 2.559699 4.182279 2.833586 4.588307 4.552998 5.825984 1.787204 0.000000 5.250307 2.926033 4.342803 2.208566 2.819128 5.194502 1.104568 3.149928 3.323913 4.508667 2.528100 3.097630 3.859139 2.291703 5.028003 5.376972 6.220574 1.783394 1.785204 0.000000 4.398443 2.923259 3.649666 2.862963 2.214537 4.924125 3.187195 1.106197 3.895255 3.235255 2.368418 3.912942 3.110948 2.554924 4.919992 5.535465 5.648167 3.830265 4.023396 2.595406 0.000000 4.309916 3.565923 4.167458 4.157446 2.191421 5.668001 4.430648 1.105682 4.343735 3.865526 3.932928 5.218707 2.503552 2.507449 5.976525 6.187539 6.268497 5.273384 4.976796 3.711248 1.783192 0.000000 3.262831 2.906132 2.904342 3.528627 2.205520 4.339877 4.394106 1.105285 3.903340 2.283649 3.096656 4.409550 2.540768 3.107178 4.625793 5.074406 4.783027 5.174650 5.065436 4.052947 1.788345 1.779963 0.000000 0.990596 3.290796 2.030922 4.566072 3.766474 2.587234 5.870476 4.352890 3.503548 2.430099 4.771386 4.733888 3.291937 4.748275 3.601985 2.961625 2.393720 6.738982 6.024838 6.149388 5.128019 5.036011 3.803330 0.000000 2.2867378 1.4693434 1.0358806 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= 112 112 112 112 112 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 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= 3240 NPrTT= 15792 LenC2= 3180 LenP2D= 11425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.49D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.792350694850 -350.869582606403 -0.077231911553 -351.068748555894 -0.199165949491 -351.072747170653 -0.003998614758 -351.075140663367 -0.002393492714 -351.075186468699 -0.000045805332 -351.075189982356 -0.000003513657 -351.075321937724 -0.000131955368 -351.075322265690 -0.000000327966 -351.075322263332 0.000000002358 -351.075322283785 -0.000000020454 -351.075322284021 -0.000000000236 -351.075322284038 -0.000000000017 -351.075322284040 -0.000000000002 -351.075322284 14 3.496261308958e+02 -1.654160644051e+03 5.349421722941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070342. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96861657e-01 3.34363361e-01 5.45721009e-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 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000467628 -0.021463301 -0.025651358 0.002309831 -0.010676116 -0.001563484 -0.011259995 0.019374187 0.004794107 0.009246827 0.001928758 0.001044308 0.000472187 0.002196877 -0.001735672 -0.002853694 0.006486759 0.001558275 -0.003211285 -0.002630693 0.000437497 -0.003077291 -0.005647546 0.000871654 0.003843957 0.004877003 -0.006435606 -0.007063569 -0.001820681 0.012540129 -0.000122323 -0.002560884 0.008090050 0.005273792 0.006295797 0.001372645 0.006515935 0.000184372 -0.002500911 -0.006966646 0.002436053 -0.003603278 -0.002469529 0.005733975 0.004517924 -0.001462876 0.002430353 -0.006134544 0.006951081 -0.000481358 0.004753735 -0.004569755 0.004976885 0.002314629 -0.000553205 0.001085262 -0.007552101 -0.004518011 -0.005836429 -0.001275643 -0.004491681 0.003582395 0.005786640 -0.002671361 -0.006793251 0.000477684 0.005834389 -0.000532638 0.004407917 0.015310848 -0.003145779 0.003485405 0.025651358 0.006766355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -351.081533168475 -351.081547972976 -0.000014804501 -351.081547215028 0.000000757949 -351.081548419730 -0.000001204702 -351.081548426139 -0.000000006409 -351.081548427788 -0.000000001650 -351.081548427802 -0.000000000013 -351.081548427801 0.000000000001 -351.081548428 8 3.491535220227e+02 -1.646231663098e+03 5.313059402467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21069773. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 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 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 -18.748890 -9.942857 -9.890721 -9.886515 -9.886498 -9.877531 -9.873536 -9.871105 -0.914975 -0.729373 -0.669049 -0.661021 -0.606182 -0.546648 -0.542307 -0.474982 -0.443038 -0.407205 -0.401647 -0.383297 -0.365935 -0.351742 -0.346273 -0.331054 -0.323152 -0.310418 -0.302699 -0.294276 -0.280485 -0.264890 -0.263086 -0.250938 -0.209614 0.048622 0.083938 0.089583 0.100337 0.114446 0.122294 0.132383 0.144344 0.149775 0.157158 0.162117 0.165878 0.173211 0.180236 0.183033 0.187915 0.190383 0.208262 0.212530 0.232258 0.238339 0.249050 0.257175 0.270919 0.286838 0.294882 0.310125 0.330709 0.339183 0.342523 0.352845 0.363447 0.386980 0.405103 0.435388 0.443976 0.456577 0.483973 0.507001 0.524081 0.541393 0.567277 0.589056 0.614806 0.689053 0.750203 0.822423 0.881304 0.888911 0.916678 0.929183 0.969240 0.994594 1.032778 1.040911 1.061746 1.066733 1.082186 1.105896 1.107866 1.115082 1.147394 1.170399 1.197975 1.204138 1.258789 1.278014 1.340585 1.375555 1.430984 1.696992 22.464600 22.584506 22.586395 22.644248 22.662907 22.676399 22.690565 41.513786 29.118731 15.960947 15.958655 15.958247 15.956288 15.957577 15.958312 15.957760 2.513964 1.385818 1.454399 1.374438 1.388874 1.347546 1.440367 1.255964 1.439803 1.014645 1.075553 1.032729 1.131607 1.024677 1.025812 1.119024 1.197494 1.121388 1.260604 1.206774 1.668734 1.275252 1.229956 1.579314 2.185506 1.421527 1.128901 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-0.17552 0.18929 0.13669 0.14685 0.50228 -0.20581 -0.34581 -0.27613 -0.22564 -0.14874 0.31913 0.13017 0.37884 0.23066 -0.00178 0.99554 -0.36509 1.69477 0.30841 0.36164 0.08002 0.22793 -0.16695 0.20050 -0.04036 -0.28407 -0.05451 0.10011 -0.33702 -0.16470 -0.12088 0.16496 -0.00543 -0.04004 -0.05643 -0.24390 0.36943 -0.24508 -0.02991 -0.03530 -0.02836 -0.00055 0.00882 0.02268 0.01501 -0.03234 -0.03390 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85946 0.94449 0.92592 0.99848 1.22985 1.20253 0.23400 0.47468 0.46065 1.17436 0.81409 0.72585 0.56620 0.84828 0.86917 0.88915 -0.00124 0.00995 0.07973 1.17450 0.81407 0.74350 0.55162 0.83890 0.81242 0.87006 0.07509 0.06679 0.13087 1.17430 0.81426 0.72185 0.63603 0.86071 0.89942 0.89400 0.07232 0.18682 0.17068 1.17429 0.81426 0.72122 0.65170 0.92144 0.86221 0.87324 0.15461 0.09820 0.13759 1.17425 0.81430 0.72588 0.68901 0.90167 0.88292 0.92658 0.21559 0.15471 0.24859 1.17425 0.81436 0.72385 0.69309 0.87530 0.91958 0.90687 0.15299 0.23465 0.21697 1.17425 0.81439 0.72391 0.68715 0.91355 0.90511 0.88385 0.24608 0.21546 0.16596 0.51422 0.28638 0.51758 0.29529 0.51437 0.28447 0.51704 0.27526 0.51119 0.24334 0.51631 0.28453 0.51032 0.26470 0.50790 0.26262 0.51022 0.29006 0.51113 0.27658 0.51062 0.27639 0.51261 0.26316 0.51294 0.27147 0.51118 0.27456 0.51283 0.26402 0.49138 0.17523 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.462437 0.024447 -0.077827 -0.430376 -0.408757 -0.733504 -0.711925 -0.729709 0.199398 0.187127 0.201164 0.207704 0.245466 0.199156 0.224980 0.229476 0.199723 0.212288 0.212987 0.224228 0.215592 0.214267 0.223150 0.333383 0.00000 2.56320299e-01 4.38402773e-01 4.87729179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6515 1.1143 1.2397 1.7897 -47.8815 -53.6120 -53.6486 0.8381 2.9243 -0.9046 3.8325 -1.8979 -1.9346 0.8381 2.9243 -0.9046 36.1141 -1.0273 -5.4571 1.1528 -3.5424 4.3157 1.0211 1.5842 -1.8175 -3.0462 -811.8199 -599.0166 -182.2058 -34.4563 5.3476 -15.9639 6.1711 2.4958 0.0473 -251.5030 -186.8776 -131.8371 -0.0067 0.2382 -5.8488 0 -351.0815484 5.275E-9 3.699E-5 2.8494048,-1.411069,-1.4383358,0.623113,2.174128,-0.6725816 C01 [X(C7H16O1)] 0.2563203 0.4384028 0.4877292 @ -0.000122521 0.000044800 0.000025509 -0.000109894 -0.000062587 -0.000042130 0.000114757 -0.000038331 -0.000053927 0.000015265 0.000044196 0.000017221 -0.000034555 -0.000009090 -0.000061951 0.000060633 0.000079962 -0.000044589 -0.000040506 0.000023533 0.000036315 -0.000017316 -0.000048050 0.000006691 0.000015612 0.000007734 0.000015765 -0.000007242 -0.000002704 0.000015138 0.000002924 -0.000019898 0.000021359 -0.000011154 -0.000036619 -0.000003736 0.000038633 0.000021109 0.000004056 0.000044673 0.000027289 0.000031023 0.000000878 -0.000027873 0.000015305 -0.000016906 -0.000014926 0.000043279 -0.000031387 -0.000025299 0.000000146 0.000020865 -0.000003365 -0.000010633 -0.000001126 -0.000001648 0.000005449 0.000014613 0.000008774 -0.000006470 0.000024313 -0.000009007 0.000009388 -0.000000389 0.000035597 -0.000016165 -0.000001414 0.000017308 -0.000018810 0.000041245 -0.000010906 0.000011766 100.07430000000001 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000079069 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25421.inp" -scrdir="/scratch/" chk=000079069-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 000079069 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000067 0.040634 0.013683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.170081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 414.6906635772 112 256 112 33 33 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418684 0.000000 1.484760 1.550262 0.000000 3.822355 1.555123 2.562776 0.000000 2.831034 1.557154 2.565177 2.596777 0.000000 2.474191 2.596341 1.540616 3.082295 3.960911 0.000000 5.017346 2.598784 3.960704 1.544780 3.081674 4.520236 0.000000 3.609998 2.621750 3.196574 3.149822 1.546092 4.650174 3.666887 0.000000 2.621680 1.112232 2.144051 2.171367 2.160544 2.784103 2.853086 3.537714 0.000000 2.126700 2.185562 1.113812 2.827250 2.829541 2.173745 4.266164 2.874441 3.073168 0.000000 4.135692 2.193610 2.787065 1.109519 2.913930 3.395008 2.179844 2.890797 3.092180 2.594641 0.000000 4.122416 2.185336 2.783236 1.107150 3.540007 2.697574 2.163403 4.179231 2.476789 3.172694 1.772928 0.000000 2.379129 2.165238 2.731779 3.525027 1.104309 4.154087 4.086266 2.173998 2.460519 3.111373 3.886053 4.335227 0.000000 3.775516 2.179835 3.505783 2.861153 1.107575 4.754163 2.754089 2.176395 2.434186 3.860502 3.341497 3.830135 1.775277 0.000000 3.445671 2.927582 2.203685 2.819743 4.373224 1.104317 4.251578 4.892460 3.247414 2.510595 2.984223 2.182035 4.802677 5.083634 0.000000 2.760730 2.821638 2.186948 3.390022 4.236754 1.105476 4.612280 5.219392 2.554076 3.097379 3.993491 2.883630 4.341545 4.862887 1.795037 0.000000 2.709804 3.548895 2.193336 4.114979 4.750595 1.108056 5.593087 5.294657 3.766269 2.540392 4.269238 3.742877 4.787584 5.644515 1.778664 1.791930 0.000000 5.946114 3.551019 4.754617 2.196048 4.126889 5.100348 1.105784 4.507686 3.821895 4.957808 2.545409 2.463906 5.159912 3.819727 4.609657 5.221747 6.153414 0.000000 5.135284 2.828787 4.268896 2.198782 3.351853 4.722181 1.106652 4.294526 2.637578 4.814488 3.106935 2.559699 4.182280 2.833587 4.588307 4.552998 5.825985 1.787204 0.000000 5.250307 2.926033 4.342803 2.208566 2.819128 5.194503 1.104569 3.149928 3.323913 4.508667 2.528101 3.097630 3.859139 2.291703 5.028003 5.376972 6.220575 1.783394 1.785205 0.000000 4.398443 2.923259 3.649666 2.862963 2.214537 4.924125 3.187195 1.106197 3.895255 3.235255 2.368419 3.912942 3.110947 2.554924 4.919992 5.535465 5.648167 3.830266 4.023397 2.595406 0.000000 4.309917 3.565923 4.167458 4.157446 2.191421 5.668001 4.430648 1.105682 4.343735 3.865527 3.932929 5.218707 2.503552 2.507448 5.976525 6.187540 6.268497 5.273384 4.976796 3.711248 1.783192 0.000000 3.262831 2.906132 2.904342 3.528628 2.205521 4.339877 4.394106 1.105286 3.903340 2.283649 3.096656 4.409550 2.540768 3.107178 4.625793 5.074407 4.783027 5.174650 5.065437 4.052948 1.788345 1.779964 0.000000 0.990597 3.290796 2.030923 4.566073 3.766475 2.587235 5.870476 4.352890 3.503548 2.430099 4.771386 4.733888 3.291938 4.748275 3.601985 2.961626 2.393719 6.738982 6.024839 6.149388 5.128019 5.036012 3.803330 0.000000 C7H16O 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2867381 1.4693435 1.0358807 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= 3240 NPrTT= 15792 LenC2= 3180 LenP2D= 11425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.49D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.814708082861 -350.882925463499 -0.068217380638 -351.073005512718 -0.190080049219 -351.078356979997 -0.005351467279 -351.081389757763 -0.003032777766 -351.081449438691 -0.000059680928 -351.081453156963 -0.000003718271 -351.081516183071 -0.000063026109 -351.081516459776 -0.000000276704 -351.081516460222 -0.000000000446 -351.081516491588 -0.000000031366 -351.081516492290 -0.000000000702 -351.081516492406 -0.000000000116 -351.081516492411 -0.000000000005 -351.081516492 14 3.491536380469e+02 -1.646231811759e+03 5.313059936426e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21069965. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21073811. 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= 6328 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= 3.48D-15 1.33D-09 XBig12= 6.69D+01 1.60D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 3.51D+00 2.97D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 7.67D-03 9.41D-03. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 7.17D-07 7.95D-05. 24 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 1.71D-11 5.48D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 5.85D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 315 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.615 -0.075 81.233 -1.086 -0.923 69.462 125.426 -2.327 120.597 -0.169 -3.551 117.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.300S 2017-06-12T11:23:20.000+02:00 -18.74888 -9.94286 -9.89072 -9.88651 -9.88650 -9.87753 -9.87353 -9.87110 -0.91497 -0.72937 -0.66905 -0.66102 -0.60618 -0.54665 -0.54231 -0.47498 -0.44304 -0.40720 -0.40165 -0.38330 -0.36594 -0.35174 -0.34627 -0.33105 -0.32315 -0.31042 -0.30270 -0.29428 -0.28049 -0.26489 -0.26309 -0.25094 -0.20961 0.04863 0.08394 0.08958 0.10034 0.11445 0.12229 0.13238 0.14435 0.14977 0.15716 0.16212 0.16588 0.17321 0.18024 0.18304 0.18792 0.19038 0.20826 0.21253 0.23226 0.23834 0.24905 0.25718 0.27092 0.28684 0.29488 0.31012 0.33071 0.33919 0.34252 0.35286 0.36345 0.38698 0.40511 0.43539 0.44398 0.45658 0.48397 0.50701 0.52409 0.54142 0.56728 0.58904 0.61482 0.68905 0.75022 0.82242 0.88130 0.88891 0.91668 0.92919 0.96924 0.99460 1.03279 1.04091 1.06175 1.06673 1.08219 1.10590 1.10786 1.11508 1.14739 1.17040 1.19798 1.20414 1.25879 1.27802 1.34058 1.37555 1.43100 1.69699 22.46460 22.58451 22.58640 22.64424 22.66291 22.67641 22.69057 41.51380 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.462447 0.024442 -0.077805 -0.430187 -0.408894 -0.733530 -0.711915 -0.729567 0.199398 0.187117 0.201107 0.207670 0.245467 0.199175 0.224986 0.229503 0.199729 0.212279 0.212974 0.224212 0.215558 0.214244 0.223111 0.333374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.129073 0.223840 0.109312 -0.021410 0.035748 -0.079313 -0.062451 -0.076654 0.00000 -2.78377883e-01 -4.21822717e-01 4.90317212e-01 8.86148875e+01 -7.51314656e-02 8.12334844e+01 -1.08561874e+00 -9.22913696e-01 6.94624316e+01 -0.0008 -0.0005 -0.0003 10.1507 11.7378 27.4863 53.7733 98.2634 107.4449 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 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