Gaussian 09 GINC-KIMIK2064 CBGUSER 000251160 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-618.inp" -scrdir="/scratch/" chk=000251160.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251160 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 6 3 4 6 9 11 10 12 6 8 15 16 9 10 14 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.21 1.4069 1.4069 1.4965 1.4006 1.4944 1.4006 1.4944 1.5148 1.532 1.1091 1.1091 1.4024 1.4024 1.4943 1.5251 1.1093 1.1093 1.0866 1.0866 1.0988 1.1027 1.098 1.098 1.1027 1.0988 1.0958 1.0966 1.0958 1.101 1.0981 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 9 2 2 10 6 6 6 8 8 15 1 1 2 9 9 10 5 5 5 13 13 17 3 3 7 4 4 7 3 3 3 21 21 22 4 4 4 24 24 25 8 8 8 27 27 28 7 7 7 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 6 9 11 11 10 12 12 8 15 16 15 16 16 2 5 5 10 14 14 13 17 18 17 18 18 7 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.1383 119.9264 119.9204 119.6924 120.1961 120.1114 119.6922 120.1957 120.1121 112.3361 109.3201 109.3166 110.4732 110.4736 104.6309 122.6057 123.1817 114.2126 119.883 120.0564 120.0532 111.876 109.5442 109.5445 110.3001 110.2986 105.0528 120.2812 119.8548 119.8621 120.2813 119.8544 119.8624 111.579 111.2534 112.7578 107.2793 107.0256 106.6244 112.7591 111.252 111.579 106.6251 107.0271 107.2772 111.8043 110.9636 111.8034 107.2858 107.453 107.287 110.4515 112.4276 112.4334 107.0825 107.0824 107.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 4 4 6 6 3 3 6 6 3 3 4 4 2 2 11 11 2 2 2 9 9 9 2 2 12 12 2 2 2 10 10 10 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 5 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 9 11 9 11 10 12 10 12 1 5 1 5 7 19 7 19 21 22 23 21 22 23 7 20 7 20 24 25 26 24 25 26 1 2 1 2 1 2 13 17 18 13 17 18 13 17 18 3 19 3 19 4 20 4 20 30 31 32 30 31 32 27 28 29 27 28 29 27 28 29 2.0014 -177.9112 -179.4019 0.6855 -2.0015 177.914 179.4017 -0.6828 -89.3334 90.6686 89.2664 -90.7316 -0.7996 179.7026 179.1131 -0.3847 -69.3227 50.4498 170.1889 110.7651 -129.4624 -9.7233 0.7997 -179.7028 -179.1158 0.3817 -170.1999 -50.4599 69.3091 9.7152 129.4551 -110.7759 -0.0365 179.9615 -123.0443 56.9537 122.9693 -57.0328 179.9433 57.311 -57.4261 -57.6995 179.6682 64.9311 57.5903 -65.042 -179.7791 -0.3971 179.1007 -179.4031 0.0947 0.397 -179.1004 179.4031 -0.0944 89.5896 -150.8673 -29.9574 -89.4148 30.1284 151.0383 -60.2542 -179.9896 60.274 61.9467 -57.7887 -177.5251 177.5456 57.8102 -61.9262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6765 LenP2D= 22536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.73D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00073 0.00145 0.00158 0.00442 0.00447 0.01029 0.01476 0.01605 0.01663 0.01821 0.01998 0.02070 0.02104 0.02140 0.02453 0.03492 0.03739 0.04100 0.04766 0.05162 0.05508 0.05571 0.06947 0.07077 0.07116 0.07236 0.07252 0.07392 0.08332 0.09537 0.11894 0.12907 0.15186 0.15463 0.15753 0.15890 0.15961 0.15973 0.15984 0.16001 0.16050 0.16075 0.16118 0.16208 0.16256 0.16371 0.18389 0.20039 0.22466 0.23524 0.23728 0.24596 0.24773 0.25214 0.25873 0.26730 0.29080 0.29470 0.30396 0.31247 0.31827 0.32166 0.32713 0.32801 0.32900 0.33125 0.33179 0.33332 0.33503 0.33663 0.33842 0.33869 0.33883 0.33934 0.33945 0.34055 0.34120 0.34186 0.34298 0.35193 0.35263 0.38094 0.41862 0.42730 0.43511 0.45545 0.48066 0.50926 0.77536 RFO step: Lambda=-1.01385793D-08. 1 2 0.00044821 0.00000014 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D66 D67 D68 D69 D70 2.39177 2.70848 2.69655 2.85499 2.66905 2.87365 2.67778 2.88012 2.90071 2.92130 2.08546 2.10380 2.67891 2.67014 2.86936 2.91501 2.08838 2.09450 2.07412 2.07417 2.08963 2.08571 2.08491 2.08621 2.08511 2.09300 2.09103 2.08869 2.09123 2.09144 2.08514 2.08989 2.09629 2.07408 2.11257 2.07366 2.12749 2.08198 2.07607 2.14139 2.06500 1.98968 1.93515 1.83682 1.94782 1.90007 1.84475 2.11304 2.09721 2.06959 2.05998 2.10703 2.11604 1.96132 1.89289 1.90547 1.92860 1.91622 1.85615 2.13051 2.07271 2.07992 2.12902 2.07259 2.08154 1.95728 1.93515 1.93061 1.85532 1.88533 1.89736 1.92452 1.96438 1.95041 1.87655 1.86645 1.87719 1.93682 1.93939 1.94604 1.88018 1.87865 1.87990 1.94060 1.94726 1.94219 1.87978 1.86731 1.88325 0.04290 -3.10923 -3.12241 0.00864 -0.01991 3.08000 -3.13725 -0.03734 -0.92696 2.12690 2.19068 -1.03865 -0.03361 3.11810 3.11824 -0.01324 -0.88834 1.18259 -2.99427 2.24267 -1.96958 0.13674 -0.01383 3.11907 -3.11557 0.01733 -2.60228 -0.50698 1.60750 0.49788 2.59317 -1.57553 -0.63800 2.59050 -2.85368 0.37482 1.44280 -1.61188 2.96045 0.82320 -1.19236 -1.11365 3.03229 1.01674 0.91586 -1.22139 3.04625 0.00092 3.13235 -3.12325 0.00818 0.02337 -3.10949 -3.13575 0.01458 1.12982 -3.05441 -0.94995 -1.99378 0.10518 2.20964 -1.06875 3.12282 1.02537 1.04818 -1.04343 -3.14088 3.09017 0.99856 -1.09889 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0.00000 -0.00004 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00004 0.00005 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00011 -0.00003 -0.00005 0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00006 0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00003 -0.00003 0.00001 0.00008 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00002 -0.00003 0.00004 0.00001 -0.00006 0.00005 0.00011 0.00007 0.00013 -0.00005 -0.00014 -0.00007 -0.00016 0.00030 0.00021 0.00032 0.00023 0.00000 -0.00001 -0.00005 -0.00006 0.00072 0.00067 0.00066 0.00078 0.00072 0.00071 -0.00001 -0.00004 0.00008 0.00005 0.00028 0.00025 0.00032 0.00020 0.00016 0.00023 0.00006 0.00015 0.00000 0.00009 0.00007 0.00016 0.00035 0.00027 0.00035 0.00039 0.00031 0.00039 0.00036 0.00028 0.00036 -0.00006 -0.00005 -0.00016 -0.00016 0.00006 0.00009 0.00017 0.00020 -0.00092 -0.00084 -0.00095 -0.00103 -0.00095 -0.00106 -0.00001 -0.00001 0.00002 0.00004 0.00004 0.00007 0.00000 0.00000 0.00003 2.39179 2.70849 2.69662 2.85496 2.66910 2.87365 2.67774 2.88014 2.90076 2.92130 2.08545 2.10382 2.67887 2.67019 2.86940 2.91497 2.08839 2.09451 2.07412 2.07416 2.08963 2.08572 2.08491 2.08623 2.08511 2.09300 2.09104 2.08870 2.09124 2.09142 2.08515 2.08991 2.09626 2.07408 2.11260 2.07366 2.12752 2.08196 2.07607 2.14139 2.06499 1.98967 1.93516 1.83680 1.94785 1.90010 1.84469 2.11304 2.09720 2.06960 2.05998 2.10708 2.11599 1.96142 1.89285 1.90542 1.92863 1.91619 1.85612 2.13052 2.07269 2.07993 2.12902 2.07261 2.08152 1.95731 1.93515 1.93063 1.85526 1.88535 1.89734 1.92449 1.96442 1.95044 1.87652 1.86643 1.87720 1.93690 1.93935 1.94604 1.88015 1.87864 1.87990 1.94067 1.94724 1.94216 1.87982 1.86732 1.88319 0.04295 -3.10912 -3.12234 0.00877 -0.01996 3.07986 -3.13732 -0.03750 -0.92666 2.12711 2.19100 -1.03841 -0.03361 3.11810 3.11818 -0.01329 -0.88762 1.18326 -2.99361 2.24345 -1.96886 0.13745 -0.01383 3.11903 -3.11549 0.01737 -2.60199 -0.50673 1.60781 0.49808 2.59334 -1.57530 -0.63794 2.59065 -2.85368 0.37491 1.44287 -1.61172 2.96080 0.82346 -1.19201 -1.11325 3.03260 1.01712 0.91623 -1.22111 3.04660 0.00086 3.13230 -3.12341 0.00803 0.02342 -3.10939 -3.13558 0.01478 1.12890 -3.05525 -0.95090 -1.99481 0.10423 2.20858 -1.06876 3.12281 1.02539 1.04822 -1.04339 -3.14081 3.09017 0.99856 -1.09886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001999 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.160383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 6 3 4 6 9 11 10 12 6 8 15 16 9 10 14 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.2657 1.4333 1.427 1.5108 1.4124 1.5207 1.417 1.5241 1.535 1.5459 1.1036 1.1133 1.4176 1.413 1.5184 1.5426 1.1051 1.1084 1.0976 1.0976 1.1058 1.1037 1.1033 1.104 1.1034 1.1076 1.1065 1.1053 1.1066 1.1067 1.1034 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 9 2 2 10 6 6 6 8 8 15 1 1 2 9 9 10 5 5 5 13 13 17 3 3 7 4 4 7 3 3 3 21 21 22 4 4 4 24 24 25 8 8 8 27 27 28 7 7 7 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 6 9 11 11 10 12 12 8 15 16 15 16 16 2 5 5 10 14 14 13 17 18 17 18 18 7 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.1083 118.8358 121.0416 118.8121 121.8964 119.2888 118.9498 122.6928 118.3157 114.0001 110.8759 105.2422 111.6016 108.866 105.6961 121.068 120.1612 118.5789 118.0283 120.7238 121.2403 112.3753 108.4544 109.1751 110.5008 109.7916 106.3496 122.0691 118.7577 119.1706 121.9838 118.7507 119.2637 112.1437 110.8761 110.6157 106.3019 108.0217 108.7109 110.2667 112.5507 111.7501 107.5185 106.9397 107.5551 110.9715 111.1186 111.5 107.7261 107.639 107.7103 111.1884 111.57 111.2795 107.7037 106.9891 107.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 4 4 6 6 3 3 6 6 3 3 4 4 2 2 11 11 2 2 2 9 9 9 2 2 12 12 2 2 2 10 10 10 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 5 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 9 11 9 11 10 12 10 12 1 5 1 5 7 19 7 19 21 22 23 21 22 23 7 20 7 20 24 25 26 24 25 26 1 2 1 2 1 2 13 17 18 13 17 18 13 17 18 3 19 3 19 4 20 4 20 30 31 32 30 31 32 27 28 29 27 28 29 27 28 2.4578 -178.1457 -178.9012 0.4953 -1.1406 176.471 -179.7512 -2.1396 -53.1111 121.8621 125.5167 -59.51 -1.9258 178.6542 178.6617 -0.7583 -50.8981 67.7577 -171.5589 128.4955 -112.8486 7.8348 -0.7922 178.7095 -178.509 0.9927 -149.0994 -29.0481 92.1029 28.5266 148.5779 -90.2711 -36.5547 148.425 -163.5039 21.4758 82.6664 -92.3538 169.6212 47.1657 -68.317 -63.8072 173.7373 58.2546 52.4752 -69.9803 174.537 0.0524 179.4702 -178.9488 0.4689 1.3388 -178.1605 -179.6654 0.8354 64.7338 -175.0048 -54.4281 -114.2351 6.0263 126.603 -61.235 178.9245 58.7496 60.0564 -59.7841 -179.9589 177.0537 57.2132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378068 0.000000 3.259077 1.406877 0.000000 3.258551 1.406882 2.438483 0.000000 2.401009 2.528517 3.374136 3.374609 0.000000 1.210014 1.496514 2.513878 2.513807 1.514750 0.000000 5.058763 2.804731 2.430909 2.430909 5.110369 4.301241 0.000000 2.788678 3.884218 4.714746 4.714537 1.532004 2.530878 6.587833 0.000000 4.536497 2.427594 1.400625 2.807371 4.603855 3.798078 1.402383 6.027420 0.000000 4.536123 2.427598 2.807369 1.400628 4.604202 3.798033 1.402379 6.027260 2.427563 0.000000 3.421835 2.515444 1.494408 3.807516 3.558751 2.905144 3.799184 4.607456 2.509015 4.301646 0.000000 3.420805 2.515437 3.807506 1.494402 3.559637 2.905001 3.799183 4.606983 4.301642 2.509021 5.029312 0.000000 4.302122 5.060887 5.801106 5.801838 2.532571 3.884873 7.572782 1.525059 7.031275 7.031878 5.640912 5.642421 0.000000 6.529006 4.299054 3.798329 3.798303 6.562018 5.795566 1.494327 8.057291 2.509758 2.509714 5.017640 5.017602 8.983481 0.000000 3.122288 2.761819 3.775593 3.159290 1.109129 2.153210 5.026368 2.183084 4.796350 4.330142 4.288808 3.094920 2.775251 6.411104 0.000000 3.121877 2.762364 3.158944 3.777099 1.109132 2.153168 5.027316 2.183091 4.330270 4.797874 3.093161 4.290719 2.774406 6.412128 1.755506 0.000000 2.711760 4.166089 4.778345 5.207492 2.171322 2.760091 6.903520 1.109302 6.160087 6.497145 4.358110 5.275547 2.174907 8.380585 3.097389 2.550440 0.000000 2.713744 4.166317 5.208316 4.777536 2.171315 2.760988 6.903202 1.109288 6.497556 6.159206 5.277382 4.356416 2.174876 8.380116 2.549682 3.097388 1.760748 0.000000 5.353631 3.412683 2.158151 3.893905 5.410405 4.670000 2.159811 6.787935 1.086581 3.411522 2.713968 5.388105 7.737475 2.714642 5.686424 4.978141 6.812989 7.348339 0.000000 5.353065 3.412687 3.893905 2.158151 5.410926 4.669932 2.159812 6.787679 3.411526 1.086583 5.388110 2.713975 7.738445 2.714578 4.978430 5.688279 7.347627 6.811642 4.307957 0.000000 3.673984 2.904652 2.155994 4.222408 3.152327 2.996834 4.412114 4.122111 3.186835 4.824657 1.098754 5.328354 4.928880 5.636982 3.912209 2.412678 3.892221 4.966269 3.384712 5.894194 0.000000 2.864160 2.777102 2.154958 4.115483 3.612456 2.748668 4.481704 4.383079 3.293972 4.805056 1.102684 5.154677 5.577275 5.752826 4.501366 3.377973 3.937738 4.938778 3.567190 5.868812 1.772829 0.000000 4.433755 3.439447 2.169841 4.601813 4.630605 3.987914 4.032830 5.656556 2.636053 4.831511 1.097959 5.930541 6.625384 5.004847 5.329674 4.068567 5.338393 6.355451 2.383689 5.897124 1.766135 1.764704 0.000000 4.432736 3.439459 4.601831 2.169846 4.631481 3.987788 4.032852 5.656007 4.831535 2.636072 5.930568 1.097953 6.627047 5.004815 4.070286 5.331699 6.353481 5.336412 5.897149 2.383699 6.294694 6.096080 6.753601 0.000000 2.862996 2.777136 4.115502 2.154944 3.613451 2.748605 4.481674 4.382709 4.805051 3.293935 5.154717 1.102695 5.578939 5.752746 3.380326 4.502839 4.936238 3.936853 5.868807 3.567127 5.512991 5.041440 6.096061 1.764716 0.000000 3.672766 2.904548 4.222316 2.155989 3.153233 2.996512 4.412150 4.121354 4.824627 3.186910 5.328244 1.098755 4.930577 5.637015 2.414671 3.914503 4.964491 3.889333 5.894159 3.384849 5.405015 5.512789 6.294599 1.766148 1.772816 0.000000 4.770520 5.235626 5.735377 6.100575 2.808108 4.216879 7.580736 2.183568 6.916802 7.221168 5.408211 6.177634 1.095778 8.940592 3.138650 2.596759 2.547561 3.098473 7.502797 7.995516 4.540279 5.467617 6.294273 7.182449 6.231558 5.494822 0.000000 4.893200 5.988582 6.740967 6.741379 3.488941 4.697285 8.587346 2.173711 8.018482 8.018829 6.478825 6.479670 1.096604 10.018578 3.785664 3.784968 2.509108 2.509212 8.713168 8.713732 5.779492 6.286078 7.447686 7.448618 6.287086 5.780344 1.765608 0.000000 4.771652 5.235951 6.099611 5.736804 2.808251 4.217550 7.580644 2.183558 7.220188 6.917805 6.175636 5.411190 1.095778 8.940365 2.597830 3.137537 3.098488 2.547388 7.993897 7.504386 5.492084 6.229935 7.180117 6.297522 5.471270 4.543390 1.766837 1.765622 0.000000 6.832361 4.794223 4.285214 4.284289 7.214058 6.264420 2.143553 8.658944 3.030372 3.029066 5.442877 5.441389 9.701175 1.100955 7.139438 7.140590 8.909281 8.908853 3.134301 3.132066 6.211434 6.039466 5.349844 5.347863 6.038056 6.210097 9.710953 10.701149 9.710748 0.000000 7.089867 4.826820 4.563138 4.064333 6.947304 6.297503 2.165888 8.453176 3.390868 2.685854 5.874755 5.063301 9.292814 1.098148 6.624051 6.855044 8.899264 8.722251 3.711852 2.484994 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1.412978 5.807477 2.426655 0.000000 2.987031 2.582624 1.520669 3.885113 4.122311 2.965624 3.853580 5.333268 2.531554 4.351947 0.000000 4.001473 2.590065 3.895251 1.524093 3.227197 3.029632 3.846332 3.966001 4.352742 2.525785 5.171266 0.000000 4.366888 5.159426 6.270486 5.555854 2.566076 3.942019 7.759419 1.542555 7.460658 6.896446 6.495390 4.997056 0.000000 6.620401 4.375032 3.863047 3.867718 6.763454 5.885591 1.518401 8.133767 2.552375 2.554887 5.079870 5.076501 9.205122 0.000000 3.316558 2.702763 3.900813 2.866380 1.103575 2.186632 4.968391 2.205395 4.855532 4.104973 4.622600 2.651701 2.871211 6.371038 0.000000 2.849644 3.087957 3.840757 3.928738 1.113285 2.119938 5.613032 2.177652 5.045072 5.125727 3.950437 4.165972 2.743962 7.059082 1.766929 0.000000 2.562698 4.210713 5.194938 4.950591 2.166250 2.723439 7.054186 1.105123 6.534445 6.351399 5.189431 4.693008 2.189708 8.569568 3.096660 2.557494 0.000000 3.227507 4.057323 5.358736 4.268132 2.178022 2.898292 6.664220 1.108361 6.505930 5.666048 5.832556 3.513059 2.183060 8.120380 2.526514 3.090951 1.771824 0.000000 5.126806 3.441256 2.165916 3.927840 5.793512 4.698531 2.175105 7.204030 1.097575 3.422145 2.709000 5.450191 8.340096 2.750321 5.816102 5.798547 7.351151 7.481376 0.000000 5.661669 3.440117 3.929216 2.169998 5.296496 4.724307 2.171975 6.417106 3.423394 1.097602 5.448981 2.694807 7.425990 2.758175 4.677027 5.928263 7.056769 6.139560 4.331390 0.000000 2.902866 2.866973 2.191537 4.237069 3.652050 2.829835 4.560716 4.837208 3.323529 4.897895 1.105783 5.368919 5.831525 5.839119 4.247057 3.222311 4.673585 5.515754 3.557886 5.981421 0.000000 2.617543 2.954657 2.174117 4.270114 4.370450 3.044166 4.462056 5.340415 3.217637 4.852252 1.103711 5.424363 6.624147 5.696898 5.031202 4.331654 5.008154 5.763171 3.405324 5.923009 1.768078 0.000000 4.074184 3.484669 2.170513 4.647214 5.143160 4.047588 4.028895 6.400116 2.612266 4.834647 1.103286 6.041695 7.502204 5.000140 5.568901 4.874342 6.257201 6.922642 2.322443 5.910255 1.787421 1.793512 0.000000 4.888408 3.437530 4.602273 2.169623 4.317999 4.029203 4.037953 4.938193 4.812366 2.647246 5.965594 1.103973 5.943410 5.037676 3.725641 5.269835 5.644447 4.336778 5.884974 2.402958 6.292667 6.173960 6.768244 0.000000 3.446132 2.780003 4.176170 2.197767 2.887058 2.695979 4.621414 3.260649 4.896718 3.409591 5.239958 1.103394 4.426668 5.939550 2.604756 3.959242 3.894548 2.632793 5.975993 3.690875 5.372612 5.301080 6.218812 1.780330 0.000000 4.553334 3.147936 4.438450 2.191027 3.145466 3.440123 4.365554 3.874962 4.892321 3.069395 5.670989 1.107567 4.594174 5.532464 2.266119 3.987834 4.786631 3.514008 5.971835 3.128663 5.694062 6.058675 6.525610 1.777072 1.783647 0.000000 4.584039 5.432318 6.357164 6.017337 2.841749 4.209422 8.021339 2.196742 7.575554 7.313409 6.380367 5.692869 1.106526 9.461406 3.263159 2.563450 2.545559 3.108286 8.359290 7.936307 5.568730 6.572328 7.314855 6.708437 5.217593 5.275109 0.000000 5.004803 6.057987 7.201359 6.420909 3.528590 4.767433 8.706673 2.197664 8.421320 7.789432 7.382683 5.723066 1.105286 10.162187 3.872218 3.775494 2.545408 2.519992 9.311892 8.273719 6.737103 7.396802 8.413939 6.583977 5.022244 5.366015 1.786281 0.000000 4.983992 5.291014 6.467727 5.441994 2.830348 4.310682 7.648848 2.203492 7.522414 6.695469 6.895203 4.742506 1.106633 9.022545 2.692452 3.072393 3.117095 2.563165 8.445647 7.100712 6.273846 7.153202 7.871028 5.629754 4.342999 4.122204 1.786376 1.786188 0.000000 6.929675 4.883581 4.234141 4.491213 7.415322 6.366264 2.178347 8.733405 2.908643 3.252206 5.304811 5.711780 9.908791 1.106745 7.134986 7.739777 9.067934 8.684871 2.871872 3.465208 6.200736 5.769532 5.128067 5.602103 6.471708 6.313606 10.179360 10.830478 9.809076 0.000000 7.206376 4.892352 4.654998 4.080199 7.131075 6.382155 2.180585 8.440688 3.470320 2.665661 5.990020 5.028281 9.453869 1.103410 6.599431 7.521458 8.979172 8.321925 3.819157 2.408482 6.694761 6.589831 6.012748 4.793016 5.981479 5.408885 9.796561 10.385646 9.162487 1.784689 0.000000 7.135699 4.885160 4.197089 4.541191 7.149137 6.366378 2.178865 8.602439 2.841972 3.322990 5.244829 5.806785 9.576984 1.105922 6.746795 7.286694 9.044160 8.707873 2.744630 3.589665 5.915885 6.001050 4.990327 5.882098 6.694815 6.123955 9.722784 10.586427 9.373791 1.778542 1.786277 0.000000 1.2337533 0.3819495 0.3157252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6740 LenP2D= 22374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.74D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.260445311773 -580.340375677550 -0.079930365776 -580.532576238355 -0.192200560805 -579.747185128406 0.785391109949 -580.526495864877 -0.779310736471 -580.615507652609 -0.089011787731 -580.616038451086 -0.000530798478 -580.616201291617 -0.000162840531 -580.616218715938 -0.000017424321 -580.616108520037 0.000110195901 -580.616108546987 -0.000000026951 -580.616108740847 -0.000000193859 -580.616108816520 -0.000000075674 -580.616108833758 -0.000000017238 -580.616108834126 -0.000000000368 -580.616108834169 -0.000000000043 -580.616108834156 0.000000000013 -580.616108834 17 5.783029871959e+02 -3.103858996832e+03 1.067930491731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49394457e-01 8.77037469e-02 9.87926206e-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 25 26 27 28 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025866682 -0.006339550 -0.071478338 0.006944811 0.000036276 -0.001626779 0.000483944 -0.006125670 0.000728206 0.000068813 0.006034191 -0.000278598 -0.009726111 0.000035506 0.002748497 0.023313105 0.005630391 0.064113805 0.007485661 0.000616321 0.004742505 -0.002291053 -0.000527746 -0.005530913 -0.001186019 0.003571785 -0.000868454 -0.001106418 -0.003634944 -0.000271764 -0.005811027 -0.011670541 -0.004869760 -0.006374034 0.010513808 -0.006677562 -0.005415477 -0.000060930 0.000551353 0.011984184 0.000466808 0.001975908 0.001585906 0.000531204 -0.000472179 0.001637657 -0.000473958 -0.000430787 0.001001077 0.001191568 0.001110908 0.001021752 -0.000974034 0.001253228 0.003171129 -0.005627864 0.001256585 0.002829298 0.005902477 0.000322192 -0.004473900 -0.001773247 0.003728442 -0.002101501 -0.000266498 -0.001042921 0.003693531 -0.001292133 0.001315593 0.003639219 0.001695007 0.001087778 -0.002099918 0.000013265 -0.001037172 -0.004586384 0.002005875 0.003394301 0.001754825 -0.005448418 0.004260840 -0.005890834 -0.000236566 -0.001220084 0.001488082 0.006117886 0.003315053 0.003880892 -0.000163780 -0.003092155 0.000395603 0.004164252 0.001172463 0.000549867 -0.003910741 0.001819808 0.071478338 0.011115941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.625392182761 -580.625413120662 -0.000020937901 -580.625412826852 0.000000293810 -580.625413207972 -0.000000381119 -580.625413224242 -0.000000016270 -580.625413229790 -0.000000005548 -580.625413230220 -0.000000000430 -580.625413230220 0.000000000000 -580.625413230214 0.000000000006 -580.625413230 9 5.775359887996e+02 -3.079518972169e+03 1.056276232474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2.660246 2.733102 2.690535 2.766669 2.925745 2.895798 2.688803 2.722407 2.612291 2.653962 2.667767 2.671117 2.958674 2.819462 5.205449 57.413488 57.417731 57.412886 57.405764 57.411516 57.391675 57.395450 57.392008 57.391922 57.376201 57.395705 57.395430 57.387083 105.843337 5.775359887996D+02 PT10706.300S Fri Feb 9 15:01:38 2018 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 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.153794 0.112893 0.349527 0.349580 -0.499976 0.019145 0.518980 -0.345568 -0.644917 -0.644369 -0.862057 -0.861973 -0.701409 -0.832414 0.242137 0.242054 0.216996 0.216893 0.249595 0.249539 0.229958 0.255777 0.237159 0.237131 0.255800 0.229962 0.209793 0.226270 0.209797 0.236716 0.225387 0.225385 0.00000 -9.90966 -9.90098 -9.89931 -9.89777 -9.89714 -9.89415 -9.89283 -9.88394 -9.88328 -0.94509 -0.78558 -0.72223 -0.70953 -0.70846 -0.64848 -0.63478 -0.61910 -0.61169 -0.54745 -0.52223 -0.51849 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75086 -9.98494 -9.92172 -9.91913 -9.91726 -9.90966 -9.90098 -9.89931 -9.89777 -9.89714 -9.89415 -9.89283 -9.88394 -9.88328 -0.94509 -0.78558 -0.72223 -0.70953 -0.70846 -0.64848 -0.63478 -0.61910 -0.61169 -0.54745 -0.52223 -0.51849 -0.48194 -0.43972 -0.43344 -0.41128 -0.39241 -0.38754 -0.37739 -0.37467 -0.36928 -0.36461 -0.35972 -0.35887 -0.35387 -0.34802 -0.34269 -0.32133 -0.31932 -0.30850 -0.30214 -0.29517 -0.29246 -0.28925 -0.28220 -0.21411 -0.21279 -0.19472 -0.07885 -0.03371 -0.01956 0.07305 0.08755 0.08828 0.09335 0.09821 0.10708 0.11776 0.12612 0.13666 0.13798 0.14487 0.15032 0.15505 0.16014 0.16785 0.16964 0.17469 0.17817 0.17867 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85913 0.97549 0.88033 1.32177 0.99478 1.04666 0.42091 0.29816 0.27899 1.17432 0.81379 0.74561 0.49959 0.88811 0.91225 0.81198 -0.05934 -0.07871 0.22568 1.17443 0.81383 0.75735 0.41003 0.91218 0.90253 0.74774 -0.12591 -0.14213 0.19722 1.17442 0.81384 0.75532 0.41624 0.91323 0.89940 0.75524 -0.07494 -0.17887 0.20328 1.17428 0.81412 0.72720 0.65138 0.87816 0.91447 0.88380 0.07919 0.18311 0.16243 1.17466 0.81366 0.78591 0.45618 0.93004 0.72402 0.78799 0.07168 0.12862 0.08099 1.17444 0.81400 0.76036 0.37757 0.89929 0.92289 0.74582 -0.11657 -0.25529 0.19044 1.17429 0.81430 0.72425 0.60852 0.84122 0.92840 0.88703 0.06138 0.20263 0.11991 1.17436 0.81395 0.74727 0.57963 0.91433 0.92224 0.78692 0.18034 0.19900 0.26278 1.17437 0.81396 0.74792 0.57165 0.91045 0.92599 0.78584 0.17110 0.24951 0.26594 1.17418 0.81428 0.72232 0.73647 0.93224 0.86550 0.93736 0.22844 0.16635 0.24179 1.17419 0.81428 0.72139 0.74682 0.91775 0.89201 0.92210 0.22587 0.19680 0.22597 1.17426 0.81437 0.72455 0.68614 0.89499 0.91520 0.89067 0.18458 0.22343 0.18343 1.17419 0.81431 0.72325 0.73221 0.87610 0.93266 0.92361 0.15646 0.25405 0.22803 0.51494 0.24598 0.50399 0.27005 0.51071 0.24718 0.51383 0.28493 0.51646 0.24549 0.51679 0.24580 0.50867 0.27025 0.50499 0.22825 0.51303 0.26686 0.51049 0.25513 0.51096 0.25217 0.50844 0.25914 0.51052 0.27924 0.51109 0.26675 0.51128 0.28095 0.50711 0.25911 0.51151 0.26386 0.50804 0.26263 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 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.208772 0.066722 0.352719 0.322834 -0.468132 0.046252 0.487046 -0.361920 -0.580824 -0.616714 -0.818925 -0.837187 -0.691602 -0.814861 0.239074 0.225958 0.242107 0.201238 0.238057 0.237417 0.221081 0.266760 0.220103 0.234374 0.236872 0.232417 0.210232 0.222161 0.207777 0.233782 0.224624 0.229331 0.00000 5.01106826e-01 6.46900076e-01 8.46090993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2737 1.6443 2.1505 2.9918 -78.1372 -80.8251 -90.8619 -3.2873 -3.0549 -3.6663 5.1375 2.4497 -7.5872 -3.2873 -3.0549 -3.6663 43.5371 17.9741 -20.1152 18.2714 8.9539 2.3325 6.5909 8.6851 -3.3195 7.1699 -3479.6629 -1028.4517 -304.7437 34.0246 54.6231 42.7119 -49.5149 26.0158 -49.2524 -767.8353 -674.5393 -230.5883 -34.9442 1.6123 7.1672 0 -580.6254132 4.114E-9 1.074E-5 3.819619,1.8212595,-5.6408785,-2.4440211,-2.271208,-2.7257739 C01 [X(C13H18O1)] 0.5011068 0.6469001 0.846091 @ 0.000005887 -0.000004329 -0.000002928 0.000017895 -0.000048409 0.000014686 -0.000016708 0.000006281 0.000002911 0.000019801 0.000032374 0.000001322 -0.000022732 0.000013862 -0.000010332 -0.000005191 0.000010551 -0.000020147 -0.000013392 -0.000035082 -0.000008356 0.000003441 -0.000007672 0.000022804 0.000014964 0.000025270 -0.000007864 -0.000019709 0.000005011 0.000002170 -0.000005661 -0.000004024 -0.000003541 -0.000011711 -0.000011673 0.000002245 0.000000048 0.000002363 -0.000005720 0.000020939 0.000003056 -0.000012232 0.000004630 -0.000005650 0.000001089 0.000006877 0.000001058 0.000009849 0.000000410 0.000002649 0.000000270 0.000002820 0.000002316 0.000000687 -0.000001019 -0.000000919 -0.000000394 0.000004430 -0.000004085 -0.000003305 -0.000001770 0.000000867 -0.000002665 0.000004385 -0.000000798 0.000004400 -0.000005613 -0.000002160 0.000002763 -0.000001051 0.000004231 -0.000000898 0.000002076 0.000003407 0.000000988 0.000003273 0.000005670 -0.000004926 -0.000002435 0.000005316 0.000003262 -0.000000958 0.000000979 0.000001395 -0.000000459 0.000000938 0.000001373 -0.000003990 -0.000001449 0.000008216 0.000000224 -0.000002263 0.000000257 0.000000296 0.000002314 0.000002617 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000251160 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2935.inp" -scrdir="/scratch/" chk=000251160-Freq.chk nprocshared=4 mem=3GB #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 000251160 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000175 0.000060 0.108164 0.030519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.060574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.0813618764 176 408 176 52 52 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 32 32 32 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 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420329 0.000000 3.044646 1.433266 0.000000 3.552290 1.426953 2.478376 0.000000 2.431125 2.618670 3.715157 3.244259 0.000000 1.265669 1.510797 2.534854 2.557744 1.534991 0.000000 5.130462 2.856642 2.476020 2.474978 5.282302 4.367260 0.000000 2.923573 3.908820 5.064236 4.406257 1.545886 2.583848 6.644537 0.000000 4.401094 2.449564 1.412403 2.830270 4.902502 3.826055 1.417618 6.303271 0.000000 4.757956 2.449823 2.831939 1.417020 4.575181 3.845292 1.412978 5.807477 2.426655 0.000000 2.987031 2.582624 1.520669 3.885113 4.122311 2.965624 3.853579 5.333268 2.531554 4.351947 0.000000 4.001473 2.590065 3.895250 1.524092 3.227196 3.029632 3.846332 3.966001 4.352743 2.525785 5.171266 0.000000 4.366888 5.159427 6.270485 5.555854 2.566076 3.942019 7.759418 1.542555 7.460658 6.896446 6.495390 4.997056 0.000000 6.620401 4.375032 3.863047 3.867719 6.763454 5.885591 1.518401 8.133767 2.552375 2.554886 5.079870 5.076501 9.205121 0.000000 3.316558 2.702764 3.900812 2.866380 1.103575 2.186632 4.968391 2.205396 4.855532 4.104973 4.622601 2.651701 2.871211 6.371038 0.000000 2.849644 3.087957 3.840756 3.928737 1.113286 2.119937 5.613031 2.177652 5.045072 5.125726 3.950437 4.165972 2.743962 7.059081 1.766929 0.000000 2.562698 4.210713 5.194937 4.950591 2.166250 2.723438 7.054186 1.105123 6.534444 6.351398 5.189431 4.693007 2.189708 8.569568 3.096660 2.557494 0.000000 3.227506 4.057322 5.358735 4.268131 2.178022 2.898291 6.664219 1.108360 6.505930 5.666048 5.832556 3.513058 2.183061 8.120379 2.526515 3.090950 1.771823 0.000000 5.126805 3.441256 2.165917 3.927841 5.793511 4.698531 2.175105 7.204030 1.097575 3.422145 2.709000 5.450191 8.340096 2.750321 5.816101 5.798546 7.351150 7.481375 0.000000 5.661668 3.440117 3.929215 2.169999 5.296495 4.724306 2.171975 6.417105 3.423394 1.097602 5.448981 2.694807 7.425990 2.758175 4.677027 5.928262 7.056768 6.139560 4.331390 0.000000 2.902866 2.866973 2.191537 4.237069 3.652050 2.829835 4.560715 4.837208 3.323529 4.897895 1.105784 5.368919 5.831524 5.839119 4.247057 3.222311 4.673584 5.515754 3.557886 5.981421 0.000000 2.617543 2.954657 2.174117 4.270114 4.370449 3.044166 4.462056 5.340415 3.217637 4.852252 1.103711 5.424363 6.624146 5.696898 5.031202 4.331654 5.008153 5.763170 3.405325 5.923009 1.768078 0.000000 4.074184 3.484669 2.170513 4.647215 5.143160 4.047588 4.028895 6.400116 2.612267 4.834647 1.103286 6.041696 7.502204 5.000140 5.568901 4.874342 6.257201 6.922641 2.322444 5.910255 1.787421 1.793512 0.000000 4.888408 3.437531 4.602273 2.169623 4.317999 4.029203 4.037954 4.938192 4.812367 2.647247 5.965594 1.103974 5.943410 5.037677 3.725641 5.269834 5.644447 4.336778 5.884974 2.402958 6.292668 6.173960 6.768245 0.000000 3.446131 2.780003 4.176169 2.197767 2.887057 2.695979 4.621413 3.260649 4.896718 3.409591 5.239958 1.103394 4.426667 5.939549 2.604756 3.959241 3.894547 2.632793 5.975993 3.690874 5.372612 5.301080 6.218812 1.780330 0.000000 4.553334 3.147936 4.438449 2.191027 3.145466 3.440123 4.365554 3.874962 4.892322 3.069396 5.670989 1.107567 4.594174 5.532464 2.266119 3.987833 4.786631 3.514008 5.971836 3.128663 5.694062 6.058675 6.525611 1.777072 1.783647 0.000000 4.584039 5.432318 6.357164 6.017337 2.841750 4.209421 8.021338 2.196742 7.575554 7.313409 6.380367 5.692869 1.106526 9.461406 3.263160 2.563450 2.545559 3.108286 8.359290 7.936307 5.568730 6.572327 7.314855 6.708437 5.217593 5.275109 0.000000 5.004804 6.057988 7.201359 6.420908 3.528590 4.767433 8.706673 2.197664 8.421321 7.789433 7.382683 5.723066 1.105286 10.162187 3.872218 3.775494 2.545409 2.519993 9.311892 8.273719 6.737103 7.396802 8.413940 6.583977 5.022244 5.366016 1.786281 0.000000 4.983992 5.291014 6.467726 5.441993 2.830347 4.310681 7.648847 2.203492 7.522414 6.695469 6.895202 4.742506 1.106633 9.022544 2.692451 3.072393 3.117095 2.563165 8.445647 7.100711 6.273846 7.153201 7.871027 5.629754 4.342998 4.122204 1.786376 1.786187 0.000000 6.929674 4.883580 4.234142 4.491213 7.415321 6.366264 2.178348 8.733405 2.908643 3.252205 5.304811 5.711780 9.908791 1.106745 7.134986 7.739776 9.067933 8.684870 2.871872 3.465208 6.200736 5.769532 5.128067 5.602104 6.471707 6.313606 10.179360 10.830478 9.809075 0.000000 7.206376 4.892351 4.654998 4.080199 7.131074 6.382155 2.180586 8.440688 3.470320 2.665661 5.990020 5.028282 9.453869 1.103410 6.599431 7.521458 8.979172 8.321925 3.819157 2.408483 6.694761 6.589832 6.012748 4.793017 5.981479 5.408885 9.796561 10.385646 9.162486 1.784689 0.000000 7.135699 4.885160 4.197089 4.541192 7.149137 6.366379 2.178865 8.602439 2.841972 3.322990 5.244829 5.806785 9.576984 1.105922 6.746796 7.286694 9.044159 8.707873 2.744630 3.589666 5.915885 6.001050 4.990327 5.882098 6.694815 6.123956 9.722784 10.586427 9.373791 1.778542 1.786277 0.000000 C13H18O 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 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,8,5,9,10,7,3,4,6,2,1/E:(3,4)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;;s5;s3s7;s4s7;s3;s4;s8;s7;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2337534 0.3819495 0.3157252 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= 7260 NPrTT= 36394 LenC2= 6740 LenP2D= 22374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.74D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.283144118798 -580.321416173784 -0.038272054986 -580.498752699310 -0.177336525526 -579.772189050670 0.726563648639 -580.558585738757 -0.786396688087 -580.622908344915 -0.064322606157 -580.625051029384 -0.002142684469 -580.625308185889 -0.000257156505 -580.625361141771 -0.000052955882 -580.625412967020 -0.000051825249 -580.625411626831 0.000001340189 -580.625413414676 -0.000001787845 -580.625413420885 -0.000000006208 -580.625413460543 -0.000000039658 -580.625413461386 -0.000000000843 -580.625413461487 -0.000000000101 -580.625413461502 -0.000000000014 -580.625413461496 0.000000000006 -580.625413461 18 5.775359651635e+02 -3.079519011003e+03 1.056276270502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095569. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 3.10D+02 9.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 8.29D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.11D-01 4.48D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 3.90D-05 4.76D-04. 46 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 3.72D-09 4.92D-06. 4 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.01D-13 3.50D-08. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.20D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.507 -4.067 148.408 -7.997 -1.860 94.245 307.609 -17.782 284.009 -29.395 5.223 166.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.500S Fri Feb 9 15:08:14 2018 -18.75085 -9.98493 -9.92172 -9.91913 -9.91726 -9.90965 -9.90098 -9.89931 -9.89777 -9.89714 -9.89415 -9.89284 -9.88395 -9.88328 -0.94508 -0.78559 -0.72223 -0.70953 -0.70846 -0.64848 -0.63478 -0.61910 -0.61169 -0.54745 -0.52223 -0.51849 -0.48194 -0.43971 -0.43344 -0.41128 -0.39241 -0.38754 -0.37739 -0.37467 -0.36928 -0.36461 -0.35972 -0.35887 -0.35387 -0.34802 -0.34268 -0.32133 -0.31932 -0.30849 -0.30214 -0.29517 -0.29246 -0.28926 -0.28220 -0.21411 -0.21279 -0.19471 -0.07884 -0.03371 -0.01956 0.07306 0.08755 0.08828 0.09334 0.09821 0.10708 0.11776 0.12612 0.13665 0.13798 0.14487 0.15032 0.15504 0.16013 0.16785 0.16963 0.17469 0.17816 0.17867 0.18427 0.18694 0.20267 0.20405 0.21164 0.21864 0.23322 0.24472 0.24918 0.25147 0.25937 0.26275 0.26865 0.27354 0.28182 0.28594 0.29348 0.30665 0.31365 0.32236 0.32756 0.32861 0.35050 0.36013 0.37732 0.38224 0.38630 0.39372 0.40264 0.40921 0.41599 0.42720 0.43305 0.43745 0.45188 0.46396 0.47503 0.47911 0.48267 0.49712 0.50699 0.52102 0.55240 0.56494 0.56828 0.60471 0.63211 0.64726 0.65625 0.67475 0.74745 0.76128 0.77875 0.79489 0.83162 0.84357 0.87692 0.88931 0.89181 0.91956 0.92845 0.96165 0.96653 0.99452 1.01564 1.03143 1.05311 1.05804 1.07362 1.07625 1.08408 1.09460 1.11559 1.12304 1.13099 1.14795 1.17746 1.19182 1.20275 1.22685 1.23597 1.27724 1.28447 1.30981 1.33209 1.41440 1.45182 1.70193 22.31833 22.53049 22.54682 22.59381 22.60881 22.62753 22.63606 22.64878 22.64996 22.66556 22.70864 22.72491 22.81867 41.56187 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 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.208828 0.066731 0.352494 0.322875 -0.468252 0.046522 0.487099 -0.361962 -0.580873 -0.616635 -0.819024 -0.837115 -0.691601 -0.814852 0.239099 0.225955 0.242118 0.201256 0.238085 0.237377 0.221123 0.266796 0.220124 0.234358 0.236839 0.232402 0.210238 0.222158 0.207773 0.233774 0.224617 0.229327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.208828 0.066731 0.352494 0.322875 -0.003198 0.046522 0.487099 0.081412 -0.342788 -0.379258 -0.110980 -0.133516 -0.051431 -0.127134 0.00000 4.67026516e-01 -7.62094236e-01 -7.65582482e-01 1.92506858e+02 -4.06728013e+00 1.48408176e+02 -7.99707764e+00 -1.85950341e+00 9.42454552e+01 -8.7970 -6.6811 -0.0005 -0.0004 -0.0001 8.9702 21.1232 26.6187 50.6840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5296 26.0439 50.5516 54.2460 73.9754 123.5180 130.8934 160.1829 176.2288 202.4336 218.8451 226.1507 248.6668 268.2134 275.2304 324.0886 348.0306 415.9190 483.8578 516.1037 520.0668 538.6237 562.6110 596.1710 620.4380 736.8395 746.1116 770.9864 861.8923 866.3431 890.9059 898.7881 933.7774 949.7994 993.0769 1015.1477 1017.7333 1035.2406 1042.2372 1043.7306 1050.7738 1056.9088 1080.0259 1106.9118 1165.8220 1210.9530 1223.1885 1254.5441 1269.7247 1301.0981 1311.5409 1344.2154 1360.7141 1391.9758 1395.3675 1398.2344 1401.2237 1413.3406 1434.6818 1444.0666 1463.1682 1468.8114 1472.7649 1475.1103 1477.9036 1478.2926 1480.2888 1484.9411 1489.1228 1571.0739 1591.8483 1617.2674 2951.7572 2972.3398 2974.3248 2976.4028 2986.5746 2987.3234 3040.3945 3055.0272 3056.7212 3059.4275 3069.6721 3073.5752 3076.5580 3084.7069 3087.3141 3091.3955 3112.0999 3116.2605 1.0365 3.6052 2.3595 2.1721 3.2058 1.0593 1.1173 3.4533 2.9524 2.7548 2.8577 1.7129 1.8780 3.6390 2.6359 2.9989 3.7295 3.5135 3.1192 4.4083 3.0493 4.2554 4.0248 3.0728 2.9855 1.1875 3.5353 5.3482 1.3923 1.3176 1.9051 1.3105 2.4085 2.9763 3.2336 1.6428 1.7288 1.5446 1.6609 1.5452 1.6465 2.5738 1.6144 2.2739 2.0166 1.4169 1.8010 1.4342 1.2804 1.6158 3.9352 1.6163 7.1767 1.2150 1.2535 1.2577 1.2534 2.3333 1.4537 1.4179 1.0662 1.0467 1.0582 1.0773 1.1282 1.0766 1.0739 1.0773 1.3554 6.9624 8.0490 5.8868 1.0686 1.0357 1.0402 1.0373 1.0374 1.0636 1.0943 1.0972 1.0938 1.0936 1.0962 1.0990 1.0995 1.0990 1.0995 1.1002 1.0910 1.0919 0.0003 0.0014 0.0036 0.0038 0.0103 0.0095 0.0113 0.0522 0.0540 0.0665 0.0806 0.0516 0.0684 0.1542 0.1176 0.1856 0.2662 0.3581 0.4303 0.6918 0.4859 0.7274 0.7506 0.6435 0.6771 0.3799 1.1595 1.8730 0.6094 0.5827 0.8909 0.6237 1.2373 1.5820 1.8789 0.9975 1.0550 0.9753 1.0630 0.9918 1.0711 1.6939 1.1095 1.6415 1.6149 1.2242 1.5877 1.3300 1.2162 1.6116 3.9882 1.7207 7.8291 1.3871 1.4380 1.4487 1.4499 2.7460 1.7630 1.7421 1.3449 1.3305 1.3524 1.3812 1.4519 1.3862 1.3865 1.3996 1.7709 10.1252 12.0169 9.0718 5.4857 5.3914 5.4220 5.4144 5.4521 5.5925 5.9597 6.0335 6.0212 6.0308 6.0858 6.1171 6.1314 6.1612 6.1743 6.1949 6.2256 6.2474 0.4200 0.8062 0.3739 0.5275 4.5500 0.8958 0.0437 3.4223 2.8588 2.2137 0.0750 1.0771 2.9649 1.6805 3.2243 0.8348 0.9448 1.0909 1.1652 2.4062 2.0984 3.2765 0.0938 11.9718 0.6904 11.2454 3.0327 3.1001 0.9498 23.2975 21.8850 0.2978 0.9190 0.3217 25.0239 6.8835 3.0248 1.6421 1.8432 0.4629 27.7314 1.4439 3.4844 13.1251 31.8001 6.4906 29.4392 0.8666 41.1525 14.3283 17.2265 24.2026 0.3155 8.8353 13.9292 16.8366 10.5317 5.2639 40.2549 13.7375 19.9501 11.2600 1.8748 1.3842 12.8964 37.0128 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