Gaussian 09 GINC-KIMIK2131 CBGUSER 000000630 EM64L-G09RevD.01 13-Apr-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 180.07129999999995 0 1 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17687.inp" -scrdir="/scratch/" chk=000000630.chk nprocshared=8 mem=31GB #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 000000630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 7 20 9 21 11 22 12 13 23 13 8 10 13 9 14 15 11 16 12 17 18 12 19 1.4236 0.9724 1.4277 0.9724 1.4138 0.9725 1.2299 1.3554 0.9809 1.2221 1.5366 1.529 1.5018 1.5328 1.0974 1.0979 1.5265 1.0964 1.515 1.0967 1.0958 1.5189 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 11 13 1 1 1 8 8 10 7 7 7 9 9 14 2 2 2 8 8 11 7 7 7 12 12 17 3 3 3 9 9 12 4 4 10 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 20 21 22 23 8 10 13 10 13 13 9 14 15 14 15 15 8 11 16 11 16 16 12 17 18 17 18 18 9 12 19 12 19 19 10 11 11 6 7 7 108.5428 107.3849 107.5337 111.9412 109.4628 110.2586 104.3749 112.9887 109.3868 110.0132 112.9865 110.3182 109.5062 108.0807 108.6548 107.1066 110.2007 110.5602 105.9086 111.5457 109.105 109.35 111.2868 110.2415 112.4492 107.9797 106.8261 107.8634 109.7971 110.9332 108.1078 110.3608 110.0148 107.5727 121.4622 122.395 116.0126 124.2651 110.6846 125.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 20 20 20 21 21 21 22 22 22 23 23 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 1 1 8 8 10 10 7 7 7 14 14 14 15 15 15 2 2 2 8 8 8 16 16 16 7 7 17 17 18 18 3 3 9 9 19 19 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 9 9 9 11 11 11 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 8 10 13 8 11 16 9 12 19 6 7 9 14 15 9 14 15 9 14 15 12 17 18 12 17 18 12 17 18 5 6 5 6 5 6 2 11 16 2 11 16 2 11 16 3 12 19 3 12 19 3 12 19 4 11 4 11 4 11 4 10 4 10 4 10 -49.8159 -174.7032 67.1853 -178.4597 -54.684 63.6674 174.0548 -63.6954 54.0266 0.0416 179.9169 -72.2965 166.6016 48.9605 50.9914 -70.1105 172.2484 173.9066 52.8047 -64.8364 75.1111 -44.6747 -165.0795 -47.7352 -167.5211 72.0741 -170.3016 69.9125 -50.4923 178.4059 -1.7201 -64.5403 115.3337 60.1266 -119.9993 69.4813 -53.721 -174.6354 -168.1568 68.6409 -52.2734 -52.2564 -175.4587 63.627 52.8589 -69.7305 171.7198 175.8564 53.2669 -65.2828 -63.3724 174.0381 55.4884 -133.7594 50.2948 -12.6404 171.4138 103.1489 -72.7969 8.9358 -175.1598 130.857 -53.2386 -109.1116 66.7928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4583 LenP2D= 16218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00275 0.00635 0.00873 0.00884 0.01162 0.01434 0.01951 0.02271 0.02914 0.03879 0.04248 0.04405 0.04873 0.05012 0.05580 0.05734 0.05902 0.06592 0.06968 0.07135 0.07837 0.07997 0.08045 0.08643 0.08943 0.10363 0.11707 0.15180 0.15605 0.15696 0.16304 0.17080 0.17792 0.19785 0.20970 0.22339 0.24056 0.25291 0.25991 0.27039 0.27880 0.28558 0.29736 0.31605 0.32952 0.33526 0.33942 0.33995 0.34054 0.34101 0.34146 0.34693 0.40555 0.42357 0.44646 0.48923 0.51286 0.52336 0.52998 0.54624 0.89725 0.93612 RFO step: Lambda=-3.56533564D-07. 1 2 0.00081970 0.00000069 0.00000338 0.00000333 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.74146 1.89958 2.78991 1.88283 2.75045 1.89288 2.38308 2.67262 1.88007 2.34261 2.94839 2.97270 2.91471 2.90169 2.08715 2.08752 2.92894 2.09274 2.85379 2.08277 2.09260 2.91240 2.10137 1.87019 1.85619 1.85918 1.90367 1.94151 1.92118 1.86402 1.93157 1.90586 1.89795 1.95065 1.92129 1.89888 1.91022 1.89708 1.88434 1.88632 1.88492 1.90729 1.95705 1.92753 1.89977 1.93612 1.90984 1.90048 1.90794 1.90939 1.89969 1.88073 1.92036 1.93558 1.93811 1.90401 1.88545 2.17270 2.07034 2.04013 2.13242 1.91506 2.23562 0.54835 -1.59915 2.62651 -2.89538 -0.77455 1.28953 -2.40029 -0.28488 1.80009 0.00135 3.12987 -1.15753 2.99902 0.93740 0.98401 -1.14263 3.07894 3.07269 0.94605 -1.11556 1.24524 -0.86125 -2.93574 -0.90809 -3.01457 1.19413 -3.00151 1.17519 -0.89930 3.05188 -0.10377 -1.13015 1.99739 0.97917 -2.17648 1.09613 -0.97946 -3.10151 -3.05405 1.15354 -0.96851 -0.99986 -3.07545 1.08568 0.90882 -1.19548 3.01160 2.98524 0.88094 -1.19517 -1.16006 3.01883 0.94271 -2.26269 0.87262 -0.15509 2.98022 1.92358 -1.22430 0.19942 -2.93627 2.28012 -0.85557 -1.91583 1.23166 -0.00008 -0.00001 0.00008 -0.00002 0.00010 0.00004 0.00005 0.00005 0.00001 -0.00003 -0.00002 0.00014 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00003 -0.00002 0.00018 -0.00006 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00015 0.00019 0.00003 0.00005 0.00009 -0.00001 0.00010 -0.00002 -0.00009 -0.00018 0.00026 -0.00005 -0.00020 0.00001 0.00000 -0.00023 -0.00006 -0.00026 -0.00003 -0.00012 0.00000 0.00003 0.00043 -0.00003 0.00007 -0.00028 -0.00009 0.00025 0.00005 0.00008 -0.00031 -0.00001 -0.00010 0.00035 -0.00007 0.00000 -0.00005 -0.00013 -0.00013 -0.00002 -0.00029 0.00009 0.00015 0.00017 -0.00026 -0.00010 -0.00010 0.00019 0.00038 -0.00010 -0.00021 -0.00003 -0.00005 0.00000 0.00006 0.00023 0.00014 -0.00004 -0.00010 -0.00007 0.00036 -0.00034 0.00174 0.00152 0.00136 0.00037 0.00040 0.00043 -0.00097 -0.00112 -0.00089 0.00021 -0.00093 -0.00033 -0.00051 -0.00050 -0.00001 -0.00019 -0.00018 -0.00017 -0.00035 -0.00035 -0.00018 -0.00018 0.00006 -0.00030 -0.00029 -0.00005 0.00004 0.00005 0.00028 -0.00139 -0.00261 -0.00163 -0.00284 -0.00174 -0.00296 0.00011 0.00016 -0.00023 0.00048 0.00053 0.00015 0.00029 0.00034 -0.00004 -0.00001 0.00016 -0.00016 -0.00012 0.00005 -0.00027 0.00025 0.00042 0.00010 0.00026 0.00037 0.00009 0.00019 0.00030 0.00040 0.00003 -0.00007 -0.00025 -0.00035 -0.00003 -0.00013 -0.00038 -0.00009 0.00026 -0.00001 0.00025 -0.00002 0.00005 0.00008 0.00005 0.00002 0.00007 0.00058 -0.00009 0.00012 -0.00001 0.00005 0.00008 0.00001 -0.00011 0.00002 0.00001 0.00011 -0.00010 0.00013 -0.00048 0.00015 0.00001 0.00001 0.00037 0.00007 -0.00028 0.00026 -0.00044 0.00000 0.00026 -0.00007 -0.00018 0.00009 -0.00011 -0.00026 -0.00021 0.00013 0.00005 0.00003 0.00024 -0.00004 -0.00010 -0.00037 0.00009 0.00026 0.00016 0.00016 0.00003 -0.00009 -0.00027 0.00013 0.00004 -0.00004 -0.00002 0.00005 0.00000 -0.00008 0.00009 0.00072 0.00081 0.00109 0.00070 0.00049 0.00074 -0.00026 -0.00048 -0.00046 -0.00048 0.00071 -0.00021 -0.00017 -0.00014 0.00008 0.00012 0.00015 -0.00047 -0.00043 -0.00040 -0.00006 -0.00008 0.00000 -0.00014 -0.00016 -0.00008 -0.00001 -0.00004 0.00005 0.00024 0.00152 0.00044 0.00172 -0.00001 0.00127 -0.00072 -0.00033 -0.00070 -0.00052 -0.00012 -0.00050 -0.00070 -0.00030 -0.00068 0.00063 0.00066 0.00069 0.00020 0.00023 0.00026 0.00045 0.00048 0.00051 0.00039 0.00039 0.00031 0.00030 0.00071 0.00071 -0.00039 -0.00038 -0.00035 -0.00034 -0.00032 -0.00032 -0.00052 0.00006 0.00046 0.00002 0.00030 0.00007 0.00004 0.00018 0.00002 -0.00007 -0.00011 0.00085 -0.00014 -0.00008 0.00000 0.00005 -0.00016 -0.00005 -0.00038 -0.00002 -0.00011 0.00012 -0.00006 0.00057 -0.00052 0.00021 -0.00026 -0.00008 0.00063 0.00014 -0.00020 -0.00005 -0.00045 -0.00009 0.00060 -0.00015 -0.00018 0.00004 -0.00025 -0.00039 -0.00022 -0.00015 0.00014 0.00019 0.00041 -0.00029 -0.00021 -0.00047 0.00027 0.00064 0.00006 -0.00005 0.00000 -0.00014 -0.00027 0.00019 0.00027 0.00010 -0.00006 -0.00004 -0.00005 0.00030 -0.00024 0.00246 0.00233 0.00245 0.00107 0.00089 0.00117 -0.00124 -0.00160 -0.00135 -0.00028 -0.00021 -0.00055 -0.00068 -0.00065 0.00007 -0.00007 -0.00003 -0.00064 -0.00077 -0.00074 -0.00024 -0.00026 0.00006 -0.00044 -0.00045 -0.00013 0.00003 0.00001 0.00033 -0.00116 -0.00109 -0.00120 -0.00113 -0.00175 -0.00168 -0.00062 -0.00018 -0.00093 -0.00003 0.00041 -0.00035 -0.00041 0.00003 -0.00072 0.00063 0.00082 0.00053 0.00009 0.00028 -0.00001 0.00071 0.00090 0.00061 0.00066 0.00076 0.00039 0.00049 0.00101 0.00111 -0.00036 -0.00045 -0.00059 -0.00069 -0.00035 -0.00045 2.74094 1.89963 2.79036 1.88284 2.75074 1.89295 2.38312 2.67280 1.88009 2.34254 2.94829 2.97355 2.91457 2.90160 2.08715 2.08758 2.92878 2.09269 2.85341 2.08275 2.09249 2.91251 2.10131 1.87076 1.85567 1.85939 1.90340 1.94143 1.92181 1.86416 1.93137 1.90581 1.89750 1.95057 1.92189 1.89874 1.91004 1.89712 1.88410 1.88593 1.88470 1.90714 1.95719 1.92771 1.90018 1.93582 1.90963 1.90002 1.90821 1.91003 1.89976 1.88067 1.92036 1.93544 1.93785 1.90420 1.88571 2.17280 2.07028 2.04008 2.13237 1.91536 2.23537 0.55082 -1.59682 2.62896 -2.89431 -0.77366 1.29070 -2.40153 -0.28647 1.79873 0.00107 3.12966 -1.15808 2.99834 0.93676 0.98407 -1.14270 3.07891 3.07205 0.94528 -1.11630 1.24500 -0.86150 -2.93567 -0.90852 -3.01502 1.19399 -3.00149 1.17520 -0.89897 3.05072 -0.10486 -1.13135 1.99625 0.97742 -2.17815 1.09552 -0.97964 -3.10244 -3.05409 1.15395 -0.96886 -1.00027 -3.07542 1.08496 0.90945 -1.19466 3.01213 2.98533 0.88122 -1.19518 -1.15936 3.01972 0.94333 -2.26203 0.87337 -0.15469 2.98071 1.92459 -1.22319 0.19906 -2.93672 2.27953 -0.85626 -1.91618 1.23122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000034 0.003615 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.858949e-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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 7 20 9 21 11 22 12 13 23 13 8 10 13 9 14 15 11 16 12 17 18 12 19 1.4507 1.0052 1.4764 0.9963 1.4555 1.0017 1.2611 1.4143 0.9949 1.2397 1.5602 1.5731 1.5424 1.5355 1.1045 1.1047 1.5499 1.1074 1.5102 1.1022 1.1074 1.5412 1.112 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 9 11 13 1 1 1 8 8 10 7 7 7 9 9 14 2 2 2 8 8 11 7 7 7 12 12 17 3 3 3 9 9 12 4 4 10 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 20 21 22 23 8 10 13 10 13 13 9 14 15 14 15 15 8 11 16 11 16 16 12 17 18 17 18 18 9 12 19 12 19 19 10 11 11 6 7 7 107.1541 106.3519 106.5232 109.072 111.2403 110.0754 106.8004 110.6705 109.1975 108.7445 111.7641 110.0818 108.798 109.4473 108.6944 107.9648 108.0783 107.9978 109.2796 112.1304 110.4391 108.8489 110.9312 109.4256 108.8897 109.317 109.4002 108.8445 107.7578 110.0284 110.9004 111.0458 109.0916 108.0281 124.4867 118.6217 116.8907 122.1789 109.7248 128.0914 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 20 20 20 21 21 21 22 22 22 23 23 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 1 1 8 8 10 10 7 7 7 14 14 14 15 15 15 2 2 2 8 8 8 16 16 16 7 7 17 17 18 18 3 3 9 9 19 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 7 7 7 9 9 9 11 11 11 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 8 10 13 8 11 16 9 12 19 6 7 9 14 15 9 14 15 9 14 15 12 17 18 12 17 18 12 17 18 5 6 5 6 5 6 2 11 16 2 11 16 2 11 16 3 12 19 3 12 19 3 12 19 4 11 4 11 4 11 4 10 4 10 4 31.4184 -91.6246 150.4881 -165.8932 -44.3784 73.8846 -137.5268 -16.3222 103.1373 0.0773 179.3285 -66.3216 171.8309 53.7093 56.3794 -65.4681 176.4103 176.0523 54.2048 -63.9168 71.3469 -49.3457 -168.2053 -52.0294 -172.7221 68.4184 -171.9741 67.3333 -51.5263 174.8597 -5.9455 -64.7529 114.4418 56.1023 -124.7029 62.8037 -56.1189 -177.7036 -174.9843 66.093 -55.4916 -57.2879 -176.2105 62.2048 52.0716 -68.4958 172.5518 171.0416 50.4742 -68.4782 -66.4667 172.966 54.0135 -129.6427 49.9972 -8.8858 170.7541 110.2128 -70.1473 11.426 -168.2359 130.6413 -49.0206 -109.7691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882067 0.000000 4.690589 2.773656 0.000000 3.790873 3.706099 2.703854 0.000000 3.528916 5.166169 5.931734 5.221518 0.000000 2.585209 5.105383 6.687225 5.653777 2.279398 0.000000 1.423649 3.059899 4.268599 3.542968 2.351691 2.420117 0.000000 2.417809 2.428841 3.765813 4.094362 2.886511 3.421586 1.536626 0.000000 3.074208 1.427739 2.406465 3.522710 4.254414 4.791747 2.559348 1.532794 0.000000 2.423194 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13226 0.85946 0.94136 0.91624 1.32537 1.11079 1.03600 0.48300 0.29073 0.30268 1.13228 0.85950 0.94223 0.90927 1.07479 1.31680 1.07669 0.27561 0.50749 0.32217 1.13224 0.85954 0.93886 0.90312 0.99791 1.15259 1.32720 0.24958 0.37496 0.49705 1.13252 0.85915 0.97926 0.84974 1.27475 1.09385 1.01162 0.35383 0.30410 0.30243 1.13227 0.85945 0.94937 0.86630 1.12788 1.25331 1.10251 0.33224 0.49099 0.29974 1.13250 0.85917 0.97746 0.83905 1.17507 1.02369 1.19434 0.27776 0.35843 0.34997 1.17434 0.81389 0.74563 0.47520 0.89775 0.90062 0.76546 0.00485 0.03504 -0.06355 1.17423 0.81412 0.72371 0.64875 0.87172 0.89691 0.92630 0.07683 0.16594 0.25880 1.17437 0.81403 0.74108 0.56820 0.89986 0.89530 0.77971 0.09554 0.14402 -0.01131 1.17418 0.81406 0.72630 0.66736 0.87291 0.89020 0.95995 0.10303 0.12925 0.27740 1.17430 0.81402 0.74336 0.53658 0.75197 0.91999 0.94055 0.01566 0.09337 0.21397 1.17461 0.81376 0.79655 0.31456 0.91637 0.81424 0.73487 0.09301 0.08945 0.08939 1.17455 0.81373 0.81075 0.18500 0.95573 0.73038 0.79487 0.14088 0.18475 0.12249 0.51233 0.24137 0.51362 0.23663 0.52314 0.24490 0.50628 0.21122 0.50794 0.22069 0.51807 0.25892 0.49371 0.15386 0.48934 0.14067 0.48946 0.14277 0.47621 0.13267 0.7619 -0.7340 6.1896 6.2794 -74.5517 -74.1898 -76.8668 1.6404 2.4281 4.4746 0.6511 1.0130 -1.6641 1.6404 2.4281 4.4746 -6.8090 -4.5593 2.8687 13.3792 9.6539 43.0668 3.3054 -0.5974 3.5884 -6.0803 -1716.0023 -598.7675 -376.0528 2.4609 124.3603 16.8907 7.6940 13.5691 10.9707 -371.4912 -314.9535 -153.5107 59.1683 -19.8335 -1.5679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.713111 0.000000 4.587696 2.739114 0.000000 3.789384 3.691219 2.667808 0.000000 3.651438 5.182331 6.055674 5.290085 0.000000 2.760248 5.090219 6.782841 5.805121 2.324732 0.000000 1.450718 2.970928 4.281811 3.598718 2.419021 2.504975 0.000000 2.485736 2.438103 3.802144 4.148671 2.947034 3.502311 1.560223 0.000000 3.059891 1.476355 2.428321 3.564240 4.322855 4.867738 2.562944 1.535506 0.000000 2.479089 3.584361 3.834469 2.455098 2.855900 3.568888 1.573086 2.577140 3.013978 0.000000 3.660793 2.448663 1.455474 2.414027 4.611181 5.509064 3.019952 2.559916 1.549929 2.600218 0.000000 3.071112 3.018455 2.455628 1.261073 4.201147 4.899255 2.540185 2.946215 2.548163 1.510159 1.541175 0.000000 2.403557 4.388212 5.758077 4.892966 1.414288 1.239657 1.542400 2.529016 3.905436 2.532389 4.412359 3.873723 0.000000 3.428927 3.397430 4.192614 4.600722 2.572520 3.813895 2.199438 1.104470 2.169541 2.863255 2.849525 3.341455 2.723289 0.000000 2.685186 2.643696 4.576446 5.089990 3.382801 3.443645 2.182969 1.104671 2.159960 3.527080 3.503200 3.947638 2.783625 1.786834 0.000000 4.064814 2.117944 2.718415 4.462526 4.962159 5.660311 3.526339 2.184450 1.107431 4.014780 2.176638 3.495268 4.707355 2.486130 2.518062 0.000000 2.652085 4.278818 4.578311 2.593791 3.298620 3.590014 2.200590 3.524712 3.978972 1.102153 3.522425 2.143942 2.823872 3.882857 4.352019 5.029904 0.000000 3.413502 4.362419 4.275997 3.104867 2.419558 3.834071 2.197443 2.874988 3.465670 1.107357 2.938706 2.148899 2.686704 2.720244 3.874184 4.292096 1.797056 0.000000 4.430982 3.408498 2.123609 3.054903 4.495139 5.832889 3.482325 2.870761 2.183179 2.929334 1.111998 2.161604 4.640624 2.716166 3.866094 2.463280 3.924565 2.837196 0.000000 1.005213 1.818623 3.985076 3.661817 4.359706 3.660582 1.993804 2.449638 2.544147 2.901242 3.289289 3.005235 3.221887 3.522258 2.588244 3.498774 3.247762 3.870126 4.203338 0.000000 3.484577 0.996349 2.191180 3.531833 5.984195 5.994202 3.764234 3.277126 2.000148 4.061189 2.463948 3.138216 5.251619 4.129010 3.592256 2.440694 4.708501 4.840576 3.478078 2.568913 0.000000 4.762547 3.295250 1.001666 2.066222 6.374510 7.034874 4.563829 4.404347 3.176433 3.847659 1.987713 2.344044 6.039871 4.829629 5.241961 3.650686 4.390480 4.352254 2.649870 4.231652 2.693110 0.000000 4.372261 6.081520 7.050048 6.211407 0.994889 2.402044 3.290843 3.829954 5.264821 3.766421 5.604733 5.163223 1.977257 3.424753 4.094240 5.857953 4.049548 3.302640 5.456345 5.151796 6.918683 7.363385 0.000000 1.4549463 0.5507556 0.5085398 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4576 LenP2D= 16213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.85D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -722.865411454278 -722.966068303311 -0.100656849033 -723.083450748351 -0.117382445040 -722.220905024506 0.862545723844 -723.113646355470 -0.892741330964 -723.202089907620 -0.088443552150 -723.204018929089 -0.001929021470 -723.204242306994 -0.000223377905 -723.204243700729 -0.000001393735 -723.204253845997 -0.000010145268 -723.204286035836 -0.000032189839 -723.204286219904 -0.000000184068 -723.204286189159 0.000000030745 -723.204286252015 -0.000000062857 -723.204286261572 -0.000000009557 -723.204286261687 -0.000000000115 -723.204286261719 -0.000000000032 -723.204286261724 -0.000000000005 -723.204286262 18 7.210484585494e+02 -3.481007506595e+03 1.145539399083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99754416e-01 -2.88781749e-01 2.43517970e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021012076 0.019400124 -0.024551263 0.013472437 -0.005016792 -0.020103075 -0.018889191 -0.021767720 -0.004589497 -0.024470756 0.021873689 -0.017015638 -0.001096554 0.009063442 0.031498689 0.034000224 -0.007356702 -0.019456301 0.003362780 -0.010147580 0.004687186 -0.009145568 -0.000006974 0.008635257 0.003261051 -0.007464416 0.009307212 -0.007808396 0.001052727 -0.009158763 0.011045119 0.006222653 0.003123188 0.022335553 -0.006125256 0.008357637 -0.011070676 0.003966347 0.007155099 0.001001846 0.001144106 0.005113373 0.001424527 -0.005044385 -0.001536513 -0.001696451 -0.002037008 0.014820714 0.002018430 0.001800546 -0.003296783 0.006377070 -0.001954588 0.006538411 0.010850843 0.001273672 0.012146194 0.004546827 -0.012651302 -0.006299172 -0.017811006 0.000729425 -0.005106350 -0.012195780 0.011646864 -0.003514850 0.011499745 0.001399130 0.003245247 0.034000224 0.012120630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.237303539930 -723.237340370181 -0.000036830251 -723.237339882146 0.000000488035 -723.237340754277 -0.000000872131 -723.237340843007 -0.000000088729 -723.237340878330 -0.000000035324 -723.237340878868 -0.000000000537 -723.237340878918 -0.000000000051 -723.237340878962 -0.000000000044 -723.237340879 9 7.201000957628e+02 -3.462159966129e+03 1.136404304901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.826470 -18.798219 -18.794527 -18.790908 -18.783464 -18.756208 -10.049508 -10.023307 -10.003293 -9.991426 -9.989395 -9.935009 -9.932511 -1.032050 -1.001606 -0.971506 -0.955029 -0.948829 -0.934190 -0.776874 -0.711616 -0.697361 -0.629543 -0.584013 -0.555993 -0.526701 -0.489584 -0.485152 -0.479422 -0.450404 -0.446949 -0.429017 -0.418102 -0.413095 -0.401404 -0.392974 -0.387821 -0.376734 -0.356152 -0.347301 -0.341195 -0.327598 -0.314763 -0.292195 -0.286933 -0.265516 -0.251626 -0.250358 -0.236480 -0.227412 -0.104453 -0.066727 0.011701 0.020790 0.051986 0.071418 0.080066 0.088208 0.100394 0.105572 0.115018 0.120399 0.132295 0.135546 0.143844 0.153836 0.160264 0.173861 0.186310 0.190462 0.199072 0.225710 0.232206 0.259140 0.272592 0.287914 0.300728 0.309414 0.320581 0.324566 0.355745 0.361488 0.373148 0.381022 0.387826 0.416547 0.422597 0.448873 0.455771 0.464732 0.472177 0.488134 0.504379 0.511922 0.534730 0.570121 0.591735 0.614541 0.622074 0.645997 0.680685 0.708384 0.745861 0.754003 0.766079 0.783652 0.799511 0.814125 0.823574 0.827613 0.844308 0.870959 0.877680 0.905012 0.931181 0.946397 0.957771 0.964429 0.998255 1.006389 1.032172 1.035313 1.073552 1.096266 1.134359 1.163664 1.172734 1.223832 1.276694 1.345784 1.364032 1.569373 1.604806 1.672171 1.705474 1.725089 1.797011 22.328764 22.467144 22.507415 22.571661 22.581943 22.626835 22.636618 41.434837 41.480669 41.486838 41.510490 41.514966 41.578814 29.116353 29.117063 29.118231 29.118084 29.116677 29.116851 15.955787 15.955329 15.960133 15.959382 15.957229 15.955477 15.953924 2.505403 2.467946 2.513160 2.784094 2.677410 2.609910 1.642000 1.672248 1.666553 1.736225 1.573874 1.924616 1.584288 1.493316 1.602049 1.507605 1.508777 1.482889 2.205844 1.753535 1.678788 1.560459 1.826016 1.575526 1.828908 2.186553 1.828662 1.808848 2.063369 2.067190 2.408038 2.240350 2.317611 2.416112 2.279439 2.325502 2.326414 2.093069 2.336313 1.884607 1.606808 1.811065 1.839114 1.482080 1.651782 1.839324 1.889225 1.415931 1.699709 1.742310 1.743939 1.692557 1.766636 1.732987 2.085209 1.667816 2.032599 1.584822 1.796560 1.611475 1.957373 2.842849 1.879600 1.779350 1.885125 1.803425 1.808825 1.755828 2.354493 1.997198 1.851640 1.982471 2.033431 2.189250 1.952128 1.971599 2.500589 3.040727 2.050293 2.804959 2.178564 1.924634 2.447184 2.637149 2.223437 2.346329 2.499283 2.682999 2.424963 2.521136 2.620439 2.723149 2.684740 2.803009 2.942032 2.720188 2.670057 2.716107 2.777039 2.894092 2.841821 2.906931 2.983929 2.840653 2.971895 2.823060 2.910723 2.965060 3.040773 2.692641 2.751520 2.942828 2.931216 2.756455 2.925637 2.893045 3.037705 3.076756 4.829734 5.084126 5.162187 4.898185 5.008130 5.170626 57.415377 57.412753 57.409692 57.406829 57.380500 57.384202 57.385645 105.855311 105.847941 105.848513 105.844327 105.842627 105.843656 7.201000957628D+02 PT2244.300S 2017-04-13T04:10:24.000+02:00 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 O O O O O O C C C C C C C H H H H H H H H H H -0.397882 -0.416836 -0.433062 -0.161250 -0.414078 -0.187453 0.250768 -0.557291 -0.100790 -0.614621 -0.203754 0.163192 0.086856 0.246295 0.249751 0.231965 0.282494 0.271373 0.223009 0.352432 0.369991 0.367773 0.391119 0.00000 -18.75621 -10.04951 -10.02331 -10.00329 -9.99143 -9.98940 -9.93501 -9.93251 -1.03205 -1.00161 -0.97151 -0.95503 -0.94883 -0.93419 -0.77687 -0.71162 -0.69736 -0.62954 -0.58401 -0.55599 -0.52670 -0.48958 -0.48515 -0.47942 -0.45040 -0.44695 -0.42902 -0.41810 -0.41309 -0.40140 -0.39297 -0.38782 -0.37673 -0.35615 -0.34730 -0.34120 -0.32760 -0.31476 -0.29219 -0.28693 -0.26552 -0.25163 -0.25036 -0.23648 -0.22741 -0.10445 -0.06673 0.01170 0.02079 0.05199 0.07142 0.08007 0.08821 0.10039 0.10557 0.11502 0.12040 0.13229 0.13555 0.14384 0.15384 0.16026 0.17386 0.18631 0.19046 0.19907 0.22571 0.23221 0.25914 0.27259 0.28791 0.30073 0.30941 0.32058 0.32457 0.35574 0.36149 0.37315 0.38102 0.38783 0.41655 0.42260 0.44887 0.45577 0.46473 0.47218 0.48813 0.50438 0.51192 0.53473 0.57012 0.59174 0.61454 0.62207 0.64600 0.68068 0.70838 0.74586 0.75400 0.76608 0.78365 0.79951 0.81412 0.82357 0.82761 0.84431 0.87096 0.87768 0.90501 0.93118 0.94640 0.95777 0.96443 0.99826 1.00639 1.03217 1.03531 1.07355 1.09627 1.13436 1.16366 1.17273 1.22383 1.27669 1.34578 1.36403 1.56937 1.60481 1.67217 1.70547 1.72509 1.79701 22.32876 22.46714 22.50742 22.57166 22.58194 22.62684 22.63662 41.43484 41.48067 41.48684 41.51049 41.51497 41.57881 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85943 0.94221 0.92543 1.18678 1.25333 1.00823 0.39258 0.43535 0.30636 1.13230 0.85954 0.93674 0.92667 1.08926 1.32162 1.03901 0.32660 0.53177 0.32613 1.13233 0.85948 0.94196 0.91850 1.02953 1.15928 1.25525 0.31027 0.41230 0.45333 1.13257 0.85912 0.97921 0.86927 1.23124 1.10581 1.02237 0.34999 0.32979 0.32020 1.13236 0.85940 0.95103 0.89234 1.10484 1.24689 1.09357 0.33569 0.49961 0.33312 1.13257 0.85910 0.98369 0.84836 1.15499 1.02365 1.18875 0.27071 0.35414 0.35258 1.17447 0.81391 0.74202 0.51077 0.87268 0.87156 0.76432 0.07238 -0.00236 -0.02983 1.17424 0.81417 0.72157 0.66601 0.86270 0.90487 0.91724 0.07240 0.17975 0.22146 1.17447 0.81403 0.74228 0.58017 0.90213 0.89305 0.74216 0.07714 0.13944 0.02080 1.17424 0.81408 0.72596 0.67306 0.85451 0.88883 0.95410 0.08501 0.13107 0.27199 1.17439 0.81404 0.74214 0.55417 0.73995 0.89737 0.93565 0.02721 0.06269 0.22277 1.17467 0.81379 0.79619 0.35590 0.91839 0.80057 0.71959 0.07906 0.09427 0.10070 1.17468 0.81378 0.80852 0.23968 0.93072 0.71879 0.77156 0.12989 0.18589 0.10211 0.50760 0.24768 0.50711 0.21588 0.51550 0.23208 0.50446 0.21510 0.50098 0.22591 0.50853 0.24989 0.45935 0.15616 0.46789 0.15147 0.46470 0.15897 0.47086 0.13701 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 O O O O O O C C C C C C C H H H H H H H H H H -0.442017 -0.489648 -0.472218 -0.199562 -0.448850 -0.168531 0.210083 -0.534412 -0.085679 -0.572845 -0.170392 0.146870 0.124363 0.244719 0.277009 0.252421 0.280439 0.273102 0.241575 0.384487 0.380638 0.376325 0.392124 0.00000 -2.67106427e-01 -2.56419132e-02 1.91786244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6789 -0.0652 4.8747 4.9222 -80.5677 -77.0328 -77.1139 5.0632 11.4494 1.0139 -2.3295 1.2053 1.1242 5.0632 11.4494 1.0139 4.1577 3.5965 -3.3259 10.2666 17.1626 23.4934 -6.7796 0.5918 5.1075 -7.1528 -1824.9198 -607.5187 -383.0250 18.4422 207.0524 10.4684 -5.7818 15.6355 4.5993 -397.1816 -348.3201 -159.1367 28.9030 -13.9266 12.4983 0 -723.2373409 8.807E-9 7.186E-5 -1.7319576,0.8961199,0.8358377,3.7643475,8.5123442,0.7538222 C01 [X(C7H10O6)] -0.2671064 -0.0256419 1.9178624 @ -0.000067720 -0.000068039 0.000192562 0.000060966 -0.000045503 -0.000122011 -0.000063290 -0.000032384 -0.000019901 -0.000033348 0.000026889 -0.000025933 -0.000003772 0.000030803 0.000048282 -0.000025824 0.000003179 0.000010563 0.000107447 -0.000139526 -0.000254564 0.000014348 0.000054909 -0.000035265 -0.000045704 0.000073912 0.000166692 -0.000169788 0.000198103 0.000119575 0.000074542 -0.000014648 0.000071574 0.000139482 -0.000068216 -0.000037225 -0.000029408 0.000005876 -0.000005609 -0.000025247 -0.000035846 0.000013681 0.000021344 -0.000012270 0.000003882 0.000025582 -0.000022296 -0.000013592 0.000003799 -0.000010670 -0.000000902 0.000034790 -0.000023394 -0.000015406 -0.000020412 -0.000008387 -0.000017439 0.000009586 0.000026569 -0.000098420 0.000022963 0.000032958 0.000024011 -0.000037668 0.000029555 -0.000002862 0.000007331 -0.000001572 -0.000001696 180.07129999999995 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000000630 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19649.inp" -scrdir="/scratch/" chk=000000630-Freq.chk nprocshared=8 mem=31GB #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 000000630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000449 0.000117 0.015870 0.006665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.619734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.4182079842 150 352 150 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.713111 0.000000 4.587695 2.739114 0.000000 3.789384 3.691219 2.667807 0.000000 3.651439 5.182331 6.055673 5.290084 0.000000 2.760249 5.090219 6.782840 5.805121 2.324732 0.000000 1.450718 2.970928 4.281811 3.598719 2.419022 2.504974 0.000000 2.485736 2.438103 3.802144 4.148672 2.947034 3.502310 1.560223 0.000000 3.059891 1.476355 2.428321 3.564240 4.322855 4.867738 2.562944 1.535506 0.000000 2.479089 3.584362 3.834469 2.455098 2.855900 3.568888 1.573087 2.577140 3.013979 0.000000 3.660793 2.448664 1.455473 2.414027 4.611181 5.509064 3.019953 2.559916 1.549929 2.600219 0.000000 3.071112 3.018456 2.455627 1.261073 4.201147 4.899255 2.540186 2.946215 2.548163 1.510159 1.541175 0.000000 2.403557 4.388212 5.758077 4.892966 1.414288 1.239658 1.542400 2.529016 3.905436 2.532389 4.412359 3.873722 0.000000 3.428928 3.397431 4.192614 4.600722 2.572520 3.813895 2.199438 1.104470 2.169542 2.863256 2.849525 3.341455 2.723289 0.000000 2.685186 2.643696 4.576445 5.089990 3.382802 3.443645 2.182969 1.104671 2.159960 3.527081 3.503201 3.947638 2.783625 1.786834 0.000000 4.064814 2.117944 2.718414 4.462526 4.962159 5.660311 3.526340 2.184451 1.107431 4.014781 2.176638 3.495268 4.707355 2.486131 2.518063 0.000000 2.652086 4.278819 4.578311 2.593791 3.298620 3.590014 2.200590 3.524712 3.978972 1.102153 3.522426 2.143943 2.823872 3.882857 4.352019 5.029904 0.000000 3.413502 4.362420 4.275997 3.104867 2.419557 3.834071 2.197444 2.874988 3.465670 1.107357 2.938706 2.148899 2.686704 2.720244 3.874184 4.292096 1.797056 0.000000 4.430982 3.408498 2.123609 3.054903 4.495138 5.832888 3.482325 2.870762 2.183180 2.929334 1.111997 2.161604 4.640623 2.716166 3.866095 2.463280 3.924565 2.837195 0.000000 1.005212 1.818623 3.985076 3.661818 4.359706 3.660582 1.993804 2.449638 2.544147 2.901242 3.289290 3.005235 3.221887 3.522258 2.588244 3.498774 3.247762 3.870126 4.203338 0.000000 3.484577 0.996349 2.191179 3.531832 5.984195 5.994202 3.764234 3.277126 2.000148 4.061189 2.463947 3.138216 5.251619 4.129010 3.592256 2.440693 4.708501 4.840575 3.478077 2.568914 0.000000 4.762548 3.295251 1.001666 2.066222 6.374510 7.034874 4.563830 4.404348 3.176433 3.847659 1.987713 2.344044 6.039871 4.829629 5.241962 3.650686 4.390481 4.352254 2.649870 4.231652 2.693110 0.000000 4.372262 6.081520 7.050048 6.211407 0.994889 2.402044 3.290843 3.829954 5.264821 3.766420 5.604733 5.163224 1.977257 3.424753 4.094240 5.857953 4.049548 3.302641 5.456344 5.151796 6.918682 7.363385 0.000000 C7H10O6 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 0 180.07129999999995 AuxInfo=1/0/N:8,10,9,12,11,13,7,2,4,3,5,6,1/CRV:4.3,6.3,9.1,12.1/rA:23OOOO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s7;s3s9;s4s10s11;s5s6s7;s8;s8;s9;s10;s10;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4549459 0.5507556 0.5085398 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= 4851 NPrTT= 25056 LenC2= 4576 LenP2D= 16213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.85D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -722.916890565039 -723.003650088249 -0.086759523210 -723.094284198556 -0.090634110307 -722.362225578676 0.732058619880 -723.173266521559 -0.811040942884 -723.229483258765 -0.056216737206 -723.236789742598 -0.007306483833 -723.237318589860 -0.000528847261 -723.237334124327 -0.000015534468 -723.237346785968 -0.000012661641 -723.237341136162 0.000005649806 -723.237341196285 -0.000000060122 -723.237341260798 -0.000000064513 -723.237341316437 -0.000000055639 -723.237341334086 -0.000000017648 -723.237341334211 -0.000000000126 -723.237341334365 -0.000000000153 -723.237341334361 0.000000000003 -723.237341334 18 7.200999908912e+02 -3.462159771084e+03 1.136404230875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 4160749568 MDV= 4096527650 LenX= 4096527650 LenY= 4096504709 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.94D-15 1.39D-09 XBig12= 1.23D+02 4.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.94D-15 1.39D-09 XBig12= 5.13D+01 2.14D+00. 69 vectors produced by pass 2 Test12= 6.94D-15 1.39D-09 XBig12= 1.67D-01 5.80D-02. 69 vectors produced by pass 3 Test12= 6.94D-15 1.39D-09 XBig12= 1.84D-04 1.56D-03. 51 vectors produced by pass 4 Test12= 6.94D-15 1.39D-09 XBig12= 2.54D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 6.94D-15 1.39D-09 XBig12= 2.87D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.39D-09 XBig12= 1.00D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.615 1.712 79.648 2.481 0.615 81.802 175.602 12.767 134.311 2.005 -2.606 163.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.100S 2017-04-13T04:12:10.000+02:00 -18.82647 -18.79822 -18.79453 -18.79091 -18.78347 -18.75620 -10.04951 -10.02331 -10.00329 -9.99142 -9.98940 -9.93501 -9.93252 -1.03205 -1.00160 -0.97151 -0.95503 -0.94883 -0.93419 -0.77688 -0.71161 -0.69736 -0.62954 -0.58401 -0.55599 -0.52670 -0.48958 -0.48515 -0.47942 -0.45040 -0.44695 -0.42902 -0.41810 -0.41309 -0.40141 -0.39297 -0.38782 -0.37673 -0.35615 -0.34730 -0.34120 -0.32760 -0.31476 -0.29220 -0.28693 -0.26552 -0.25163 -0.25036 -0.23648 -0.22741 -0.10445 -0.06673 0.01170 0.02079 0.05198 0.07142 0.08006 0.08820 0.10039 0.10557 0.11502 0.12040 0.13229 0.13554 0.14385 0.15384 0.16026 0.17385 0.18632 0.19046 0.19907 0.22570 0.23221 0.25914 0.27259 0.28790 0.30071 0.30942 0.32058 0.32456 0.35572 0.36148 0.37314 0.38100 0.38782 0.41655 0.42259 0.44888 0.45576 0.46471 0.47218 0.48813 0.50437 0.51192 0.53472 0.57012 0.59174 0.61454 0.62208 0.64599 0.68068 0.70839 0.74584 0.75398 0.76609 0.78365 0.79952 0.81413 0.82357 0.82761 0.84430 0.87095 0.87769 0.90501 0.93118 0.94640 0.95776 0.96443 0.99826 1.00640 1.03218 1.03531 1.07354 1.09627 1.13436 1.16366 1.17273 1.22383 1.27669 1.34578 1.36404 1.56938 1.60481 1.67215 1.70548 1.72508 1.79701 22.32876 22.46714 22.50741 22.57166 22.58194 22.62683 22.63661 41.43483 41.48067 41.48683 41.51049 41.51496 41.57882 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 O O O O O O C C C C C C C H H H H H H H H H H -0.441973 -0.489673 -0.472206 -0.199588 -0.448835 -0.168538 0.210051 -0.534608 -0.085441 -0.572888 -0.170546 0.146950 0.124374 0.244765 0.277024 0.252395 0.280448 0.273120 0.241587 0.384471 0.380652 0.376326 0.392132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.057502 -0.109022 -0.095879 -0.199588 -0.056703 -0.168538 0.210051 -0.012818 0.166954 -0.019320 0.071042 0.146950 0.124374 0.00000 2.19741737e-01 1.81692986e-01 -1.91541658e+00 1.11615216e+02 1.71219456e+00 7.96480425e+01 2.48093305e+00 6.15025455e-01 8.18020520e+01 -12.4370 -7.5347 -0.0011 -0.0009 -0.0009 11.2754 42.9627 66.5324 98.5241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9489 66.4809 98.5176 151.3329 174.0069 228.4096 251.3642 290.0201 298.9631 327.5135 361.5911 374.7957 424.4888 471.0098 482.8206 510.8982 560.2501 568.3432 591.8308 595.3502 636.7895 661.1110 681.0490 707.8616 760.4869 806.1430 884.9779 893.6855 902.1337 939.0038 966.5153 1007.0385 1040.3540 1056.5762 1074.6164 1106.8423 1147.2826 1182.8318 1216.4086 1228.7011 1247.2781 1267.2431 1278.8955 1282.7288 1319.8481 1332.4671 1362.8773 1378.0010 1423.5695 1431.8023 1445.7988 1623.8554 1692.5365 2954.1937 3002.4022 3004.0159 3024.5971 3084.8515 3097.5136 3302.7618 3397.7654 3481.9425 3525.6240 12.2249 6.5479 8.1351 5.4919 5.8926 5.1583 6.4178 4.3823 4.3041 6.7439 3.4524 3.2619 2.9823 4.5174 4.5183 1.1340 3.3385 1.7544 1.3359 1.9425 2.3000 4.6040 1.4686 5.0608 3.3314 4.3010 2.3806 2.3985 3.0340 4.5492 3.1883 3.8086 2.4616 2.1953 2.1724 3.1485 1.3029 2.6920 1.2535 1.2351 1.5153 1.5955 1.3854 1.5214 1.3887 1.5089 1.5407 1.5757 1.2401 1.2016 1.0915 9.9644 9.5922 1.0814 1.0621 1.0827 1.0646 1.1025 1.0988 1.0673 1.0640 1.0644 1.0644 0.0133 0.0171 0.0465 0.0741 0.1051 0.1586 0.2389 0.2172 0.2267 0.4262 0.2660 0.2700 0.3166 0.5905 0.6206 0.1744 0.6174 0.3339 0.2757 0.4057 0.5495 1.1856 0.4013 1.4940 1.1352 1.6468 1.0985 1.1287 1.4548 2.3633 1.7548 2.2756 1.5697 1.4439 1.4781 2.2726 1.0104 2.2190 1.0928 1.0987 1.3889 1.5096 1.3351 1.4749 1.4253 1.5784 1.6861 1.7629 1.4806 1.4514 1.3443 15.4809 16.1898 5.5605 5.6411 5.7566 5.7384 6.1815 6.2118 6.8596 7.2376 7.6033 7.7949 0.2569 1.5354 1.2902 0.1997 3.1380 17.1172 3.3425 33.0147 12.9173 6.1046 13.6538 4.4501 12.5858 2.1449 13.2807 102.7543 2.3872 91.9056 131.7028 58.8409 24.5434 6.0002 150.5083 27.2943 3.8228 16.4778 13.4124 5.9486 18.9545 39.8459 22.8796 335.0744 47.9049 8.6935 46.2581 47.9015 43.0432 41.2163 17.2445 70.4706 55.3882 3.0755 15.8128 1.2998 32.4536 3.0868 26.2855 34.2400 84.5898 67.8973 29.7214 135.4044 226.6839 23.0930 3.5312 28.3911 23.3492 7.2269 2.8498 215.6709 48.8547 37.1350 30.8919 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.13 0.05 -0.04 0.02 0.11 0.00 -0.08 0.00 0.05 0.06 -0.15 -0.01 0.47 0.22 0.00 -0.57 -0.26 0.00 0.06 0.02 -0.02 -0.02 0.07 -0.02 -0.05 0.07 0.03 0.03 -0.05 0.00 -0.07 -0.01 0.03 0.01 -0.08 0.00 -0.04 -0.02 -0.01 -0.06 0.05 -0.05 0.01 0.12 -0.04 -0.10 0.11 0.06 0.07 -0.08 0.01 0.00 -0.06 0.01 -0.13 -0.03 -0.03 0.09 0.07 -0.04 0.02 0.10 0.02 -0.04 -0.06 -0.02 0.31 0.16 0.19 0.15 -0.07 -0.06 -0.18 -0.14 0.00 -0.09 0.32 -0.09 0.06 0.01 -0.15 -0.04 0.06 0.09 -0.06 0.14 0.03 0.07 -0.08 0.00 0.05 -0.09 -0.01 0.00 -0.08 -0.02 0.07 -0.21 0.06 -0.02 0.08 -0.03 0.05 -0.04 0.00 -0.01 0.05 0.00 0.08 -0.09 -0.03 0.06 -0.11 -0.02 0.07 -0.14 -0.08 0.17 -0.32 0.05 -0.05 -0.29 0.26 0.00 0.07 0.09 0.00 -0.16 -0.07 -0.16 -0.08 -0.05 -0.09 0.34 -0.17 -0.09 0.15 0.06 0.27 0.03 0.05 0.11 0.04 0.01 0.06 -0.19 -0.06 -0.39 0.35 -0.06 -0.04 -0.02 0.03 -0.08 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