Gaussian 09 GINC-KIMIK2067 CBGUSER 000262248 EM64L-G09RevD.01 7-Mar-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4443.inp" -scrdir="/scratch/" chk=000262248.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 000262248 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 5 12 6 13 12 5 7 10 14 6 15 8 16 9 17 18 9 19 20 21 22 11 23 12 24 25 26 27 1.4548 1.3895 1.4385 1.4382 1.2062 1.5462 1.543 1.5074 1.1185 1.549 1.1142 1.5339 1.1155 1.5325 1.1105 1.1055 1.5294 1.1064 1.1121 1.1067 1.108 1.3359 1.0895 1.481 1.0908 1.098 1.0911 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 7 7 10 1 1 1 4 4 6 2 2 2 5 5 8 4 4 4 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 4 4 11 10 10 12 1 1 3 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 13 7 10 14 10 14 14 4 6 15 6 15 15 5 8 16 8 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 23 23 12 24 24 3 11 11 25 26 27 26 27 27 119.1573 116.6012 112.3337 108.8081 107.885 109.0352 108.7179 110.045 112.1535 106.6302 105.0518 111.8392 110.1359 110.7836 114.7393 102.3751 107.2759 112.5038 107.9371 111.9118 111.4546 109.3739 109.893 109.2937 110.3797 106.306 110.564 109.6922 108.4934 111.4322 111.0047 105.4969 110.7126 110.5426 109.6385 110.4422 109.6324 105.7511 120.5463 116.6491 122.795 121.2021 123.9889 114.7871 115.1986 117.773 127.0232 102.0576 111.521 109.527 110.8761 110.1337 112.2633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 12 5 5 13 13 13 6 6 6 7 7 7 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 7 7 14 14 1 1 1 4 4 4 15 15 15 2 2 2 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 12 12 6 6 6 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 4 6 15 3 11 5 8 16 25 26 27 1 6 15 1 6 15 1 6 15 9 17 18 9 17 18 9 17 18 11 23 11 23 11 23 2 8 16 2 8 16 2 8 16 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 12 24 12 24 1 3 1 3 40.0803 162.8182 -79.5487 174.4727 -6.3 43.3928 165.5705 -76.5027 171.8023 53.3825 -71.5045 70.1282 -49.6118 -173.261 -50.696 -170.436 65.9149 -170.062 70.1979 -53.4512 53.2375 -67.7274 175.9292 173.9309 52.966 -63.3775 -66.0866 172.9484 56.605 31.316 -149.7797 -91.5149 87.3894 149.3255 -31.7702 44.6902 -71.8173 164.218 167.6248 51.1173 -72.8474 -69.0916 174.4009 50.4361 -179.2931 57.4237 -57.344 -55.6059 -178.8891 66.3432 66.1268 -57.1564 -171.9241 -57.6096 65.1044 -178.695 63.4022 -173.8838 -57.6832 179.9783 -57.3077 58.893 58.5553 -64.217 179.6443 -179.1752 58.0525 -58.0862 -61.9051 175.3226 59.1839 1.4781 179.6866 -177.3569 0.8516 -16.3343 162.79 165.3018 -15.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5437 LenP2D= 19027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.41D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00577 0.00614 0.00730 0.01132 0.01228 0.01560 0.01593 0.01978 0.02145 0.02226 0.03933 0.04140 0.04165 0.04285 0.04572 0.04812 0.04835 0.05281 0.05378 0.05589 0.05718 0.06117 0.06427 0.07250 0.07989 0.08047 0.08071 0.08192 0.08598 0.09864 0.10599 0.10628 0.12225 0.13080 0.14712 0.15746 0.15947 0.16016 0.16060 0.16237 0.17727 0.19729 0.20238 0.23098 0.25068 0.25372 0.26559 0.27049 0.27471 0.28779 0.28857 0.29899 0.30806 0.31731 0.31987 0.32181 0.32415 0.32528 0.32742 0.32935 0.32993 0.33064 0.33084 0.33910 0.34003 0.34691 0.34740 0.34872 0.35365 0.39913 0.42594 0.46423 0.56168 0.91842 RFO step: Lambda=-2.54005811D-07. 1 2 0.00062175 0.00000056 0.00000323 0.00000321 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 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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.82864 2.67070 2.76131 2.76430 2.36286 2.92310 2.94963 2.86246 2.09705 2.91852 2.09637 2.90276 2.11643 2.92226 2.09122 2.09089 2.92122 2.08691 2.08922 2.09754 2.08964 2.57618 2.07415 2.81296 2.06757 2.08107 2.10194 2.09371 2.04306 2.00506 1.95340 1.89171 1.87807 1.94165 1.88454 1.91327 1.93209 1.88590 1.86054 1.95479 1.90092 1.92739 2.00078 1.85663 1.90559 1.95613 1.83385 1.91005 1.93983 1.89881 1.90821 1.90910 1.93529 1.87099 1.93568 1.89327 1.88842 1.93895 1.92795 1.87774 1.93632 1.91508 1.91259 1.91849 1.91710 1.86285 2.10622 2.07392 2.10209 2.12609 2.14210 2.01141 2.07754 2.04219 2.16209 1.84218 1.94931 1.95053 1.90705 1.90056 1.91219 0.86721 3.01367 -1.19771 2.91420 -0.28139 0.96607 3.13823 -1.08546 2.96718 0.89660 -1.25257 1.20302 -0.90296 -3.03997 -0.94469 -3.05068 1.09550 -3.01245 1.16475 -0.97226 0.93046 -1.17260 3.07257 3.04964 0.94657 -1.09145 -1.13340 3.04672 1.00870 0.51444 -2.67401 -1.64036 1.45438 2.55973 -0.62872 0.91584 -1.20268 3.00776 3.04841 0.92989 -1.14285 -1.11290 3.05176 0.97902 3.10803 0.97412 -1.05806 -0.97570 -3.10961 1.14139 1.05147 -1.08244 -3.11462 -0.97722 1.14606 -3.09709 1.11976 -3.04015 -1.00011 -3.10363 -0.98035 1.05969 1.00073 -1.12055 3.11795 3.10782 0.98654 -1.05814 -1.09294 3.06897 1.02428 0.06072 3.10706 -3.03326 0.01308 -0.20689 2.87783 3.02327 -0.17520 -0.00002 0.00004 -0.00011 -0.00002 -0.00020 -0.00006 0.00000 0.00006 0.00000 0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00000 -0.00007 0.00000 0.00010 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 0.00003 -0.00005 0.00000 -0.00016 0.00003 -0.00008 0.00002 0.00002 0.00010 0.00004 0.00006 -0.00006 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00006 0.00000 0.00001 -0.00009 0.00000 0.00017 0.00022 0.00002 0.00010 -0.00002 -0.00012 0.00008 -0.00006 -0.00013 -0.00009 0.00004 0.00023 0.00001 -0.00009 -0.00032 0.00010 -0.00008 -0.00005 0.00032 0.00004 0.00008 -0.00001 0.00009 -0.00002 -0.00004 -0.00010 0.00018 0.00003 -0.00015 0.00004 0.00008 -0.00020 -0.00001 0.00004 0.00007 0.00001 0.00004 -0.00015 0.00012 -0.00033 0.00021 0.00010 0.00009 -0.00018 0.00030 -0.00019 -0.00007 0.00012 0.00007 -0.00006 0.00002 -0.00013 -0.00001 0.00040 0.00055 0.00043 -0.00049 -0.00093 0.00072 0.00052 0.00058 -0.00118 -0.00131 -0.00130 0.00026 0.00030 0.00025 0.00034 0.00038 0.00033 0.00036 0.00041 0.00035 -0.00013 -0.00015 -0.00007 -0.00008 -0.00009 -0.00001 -0.00017 -0.00019 -0.00011 -0.00034 -0.00055 -0.00035 -0.00056 -0.00034 -0.00055 -0.00054 -0.00040 -0.00061 -0.00062 -0.00047 -0.00068 -0.00050 -0.00035 -0.00057 0.00072 0.00053 0.00083 0.00035 0.00017 0.00047 0.00074 0.00055 0.00085 0.00001 0.00004 -0.00008 0.00003 0.00006 -0.00006 -0.00014 -0.00011 -0.00023 -0.00007 -0.00012 0.00004 0.00012 0.00007 0.00023 -0.00005 -0.00010 0.00006 -0.00010 0.00012 0.00013 0.00035 0.00078 0.00032 0.00056 0.00010 -0.00009 0.00006 -0.00024 -0.00005 -0.00015 -0.00033 0.00000 0.00019 0.00001 0.00015 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00019 0.00003 0.00006 0.00004 -0.00001 -0.00013 -0.00001 0.00031 0.00003 0.00006 0.00008 0.00006 -0.00013 -0.00059 -0.00007 -0.00010 0.00011 0.00014 0.00013 -0.00021 0.00002 0.00006 0.00003 -0.00006 0.00015 -0.00020 -0.00033 0.00014 -0.00004 -0.00001 -0.00003 0.00029 0.00001 -0.00003 0.00008 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0.00004 0.00025 0.00005 0.00008 -0.00003 -0.00004 0.00001 0.00002 -0.00020 0.00003 0.00008 0.00003 0.00003 -0.00017 0.00000 0.00037 0.00003 0.00007 -0.00001 0.00006 0.00004 -0.00037 -0.00005 -0.00001 0.00009 0.00002 0.00021 -0.00027 -0.00011 -0.00003 0.00007 0.00017 0.00017 -0.00029 -0.00064 0.00023 -0.00012 -0.00006 0.00029 0.00033 0.00009 -0.00004 0.00018 -0.00011 0.00001 -0.00014 0.00006 0.00009 0.00000 -0.00001 0.00010 -0.00024 0.00014 -0.00012 0.00020 -0.00013 0.00005 -0.00015 0.00019 -0.00059 0.00039 -0.00002 0.00019 -0.00017 0.00022 -0.00024 0.00000 0.00037 0.00002 -0.00029 -0.00012 0.00011 -0.00007 0.00091 0.00103 0.00072 -0.00097 -0.00134 0.00108 0.00074 0.00120 -0.00249 -0.00258 -0.00229 0.00005 0.00004 0.00018 0.00006 0.00006 0.00019 0.00034 0.00033 0.00047 -0.00010 0.00001 0.00010 -0.00014 -0.00003 0.00006 -0.00032 -0.00021 -0.00012 -0.00031 -0.00062 -0.00025 -0.00056 -0.00036 -0.00067 -0.00031 -0.00009 -0.00064 -0.00036 -0.00014 -0.00068 -0.00022 0.00000 -0.00055 0.00101 0.00093 0.00117 0.00033 0.00024 0.00048 0.00085 0.00077 0.00101 0.00012 -0.00002 -0.00017 0.00006 -0.00009 -0.00023 -0.00018 -0.00032 -0.00046 -0.00023 -0.00008 0.00014 -0.00008 0.00007 0.00029 -0.00033 -0.00018 0.00005 -0.00014 -0.00019 0.00020 0.00015 0.00105 0.00066 0.00108 0.00069 2.82864 2.67078 2.76101 2.76425 2.36255 2.92279 2.94955 2.86266 2.09709 2.91877 2.09642 2.90284 2.11640 2.92223 2.09123 2.09091 2.92102 2.08695 2.08929 2.09757 2.08966 2.57601 2.07415 2.81334 2.06760 2.08114 2.10193 2.09376 2.04310 2.00469 1.95335 1.89170 1.87816 1.94167 1.88475 1.91300 1.93198 1.88587 1.86061 1.95496 1.90109 1.92710 2.00014 1.85686 1.90547 1.95606 1.83414 1.91038 1.93992 1.89877 1.90839 1.90898 1.93530 1.87085 1.93573 1.89336 1.88842 1.93893 1.92804 1.87750 1.93646 1.91495 1.91278 1.91836 1.91715 1.86270 2.10641 2.07332 2.10248 2.12607 2.14229 2.01123 2.07776 2.04195 2.16209 1.84255 1.94933 1.95024 1.90693 1.90067 1.91212 0.86812 3.01470 -1.19699 2.91323 -0.28273 0.96715 3.13897 -1.08426 2.96469 0.89402 -1.25486 1.20307 -0.90292 -3.03980 -0.94463 -3.05062 1.09569 -3.01211 1.16509 -0.97179 0.93036 -1.17259 3.07266 3.04950 0.94655 -1.09139 -1.13372 3.04651 1.00858 0.51413 -2.67463 -1.64062 1.45381 2.55937 -0.62938 0.91552 -1.20278 3.00712 3.04806 0.92976 -1.14353 -1.11313 3.05176 0.97847 3.10904 0.97505 -1.05690 -0.97537 -3.10937 1.14188 1.05233 -1.08167 -3.11361 -0.97709 1.14604 -3.09725 1.11982 -3.04024 -1.00034 -3.10380 -0.98067 1.05922 1.00050 -1.12063 3.11810 3.10774 0.98661 -1.05785 -1.09327 3.06878 1.02433 0.06057 3.10687 -3.03307 0.01323 -0.20585 2.87849 3.02434 -0.17451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000028 0.003460 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.885995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 5 12 6 13 12 5 7 10 14 6 15 8 16 9 17 18 9 19 20 21 22 11 23 12 24 25 26 27 1.4968 1.4133 1.4612 1.4628 1.2504 1.5468 1.5609 1.5147 1.1097 1.5444 1.1094 1.5361 1.12 1.5464 1.1066 1.1065 1.5458 1.1043 1.1056 1.11 1.1058 1.3633 1.0976 1.4886 1.0941 1.1013 1.1123 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 6 5 5 5 7 7 10 1 1 1 4 4 6 2 2 2 5 5 8 4 4 4 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 4 4 11 10 10 12 1 1 3 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 13 7 10 14 10 14 14 4 6 15 6 15 15 5 8 16 8 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 23 23 12 24 24 3 11 11 25 26 27 26 27 27 117.059 114.8817 111.9215 108.3869 107.6052 111.2483 107.976 109.6225 110.7006 108.054 106.6013 112.0009 108.9146 110.4312 114.6363 106.3768 109.1825 112.0778 105.0717 109.4376 111.1438 108.7935 109.3325 109.3832 110.8839 107.1996 110.9061 108.4762 108.1984 111.0934 110.4631 107.5867 110.9429 109.7259 109.5831 109.9212 109.8417 106.7335 120.6776 118.8268 120.4407 121.8163 122.7332 115.2451 119.034 117.009 123.8786 105.5491 111.687 111.7574 109.266 108.8942 109.5605 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 12 5 5 13 13 13 6 6 6 7 7 7 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 7 7 14 14 1 1 1 4 4 4 15 15 15 2 2 2 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 5 5 5 12 12 6 6 6 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 4 6 15 3 11 5 8 16 25 26 27 1 6 15 1 6 15 1 6 15 9 17 18 9 17 18 9 17 18 11 23 11 23 11 23 2 8 16 2 8 16 2 8 16 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 12 24 12 24 1 3 1 49.6877 172.6706 -68.6237 166.9713 -16.1226 55.3518 179.8071 -62.1922 170.007 51.3716 -71.7667 68.9281 -51.7359 -174.1776 -54.1268 -174.7909 62.7675 -172.6005 66.7354 -55.7062 53.3117 -67.1851 176.045 174.7313 54.2345 -62.5354 -64.9392 174.564 57.7941 29.4752 -153.2093 -93.9858 83.3297 146.6618 -36.0227 52.4735 -68.9087 172.3319 174.6612 53.2789 -65.4804 -63.7647 174.8531 56.0938 178.0769 55.8129 -60.6226 -55.9035 -178.1675 65.397 60.245 -62.0191 -178.4545 -55.9904 65.6645 -177.4501 64.1575 -174.1876 -57.3022 -177.8246 -56.1697 60.7157 57.3378 -64.2027 178.6456 178.0652 56.5247 -60.627 -62.6207 175.8388 58.6871 3.4789 178.0214 -173.7932 0.7493 -11.8541 164.8874 173.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766215 0.000000 2.193850 4.743894 0.000000 2.490714 3.855083 4.046485 0.000000 1.454821 2.516667 3.519614 1.546185 0.000000 2.409543 1.438456 4.587453 2.563617 1.549028 0.000000 3.119903 4.237869 4.479010 1.543047 2.566110 2.963540 0.000000 3.038693 2.316841 4.941340 2.977551 2.563435 1.533904 2.519024 0.000000 3.676986 3.702659 5.386239 2.541520 2.979965 2.517935 1.532481 1.529406 0.000000 2.841860 4.971502 3.569525 1.507380 2.483084 3.866980 2.484030 4.312621 3.852518 0.000000 2.458004 5.067657 2.408203 2.470562 2.792299 4.266164 3.282377 4.747671 4.601256 1.335894 0.000000 1.389532 4.151489 1.206220 2.869580 2.452980 3.707845 3.493553 4.178779 4.480435 2.455132 1.480950 0.000000 3.015671 1.438210 4.742415 4.427414 2.908680 2.447515 5.185855 3.666637 4.926169 5.280010 5.195196 4.249987 0.000000 3.423358 4.242835 5.083796 1.118514 2.168872 2.871293 2.177107 3.420331 2.827645 2.163116 3.333262 3.885458 4.765227 0.000000 2.049365 2.881772 3.859021 2.195064 1.114217 2.205865 3.525330 3.527057 3.968832 2.783490 3.025905 2.831711 2.743788 2.463510 0.000000 3.353746 2.065527 5.544711 2.894383 2.169794 1.115455 3.434630 2.207741 2.847634 4.278610 4.903185 4.576058 2.823978 2.755494 2.457178 0.000000 2.871293 4.409204 3.795139 2.179702 2.872658 3.375681 1.110506 2.785248 2.169406 2.665431 3.028431 3.014880 5.337891 3.094703 3.896199 4.108803 0.000000 4.118662 5.300140 5.247529 2.182672 3.517961 3.970903 1.105519 3.482690 2.179595 2.756039 3.733162 4.270770 6.231390 2.486085 4.353237 4.269943 1.773353 0.000000 4.005611 2.527709 5.907555 3.997489 3.515935 2.172692 3.492340 1.106358 2.190816 5.387177 5.844829 5.216455 3.953740 4.273426 4.357511 2.526449 3.792026 4.342888 0.000000 2.750144 2.510972 4.322604 3.372952 2.845551 2.161430 2.798569 1.112090 2.189781 4.451571 4.598273 3.785454 3.788903 4.085926 3.869321 3.106115 2.604423 3.808223 1.765855 0.000000 4.389923 4.068854 6.243695 2.838970 3.381213 2.805011 2.182574 2.178593 1.106726 4.235862 5.190754 5.238632 5.226495 2.671759 4.176579 2.682408 3.092985 2.510897 2.527677 3.107506 0.000000 4.475704 4.484105 5.954039 3.499357 3.996618 3.479263 2.172012 2.169238 1.108043 4.648696 5.329262 5.176779 5.800754 3.827887 5.030447 3.850192 2.485804 2.507793 2.516114 2.519592 1.765895 0.000000 3.928003 5.931997 4.510228 2.220937 3.431681 4.737141 3.032037 5.137718 4.431844 1.089540 2.132703 3.466248 6.233259 2.444241 3.604289 4.980196 3.352573 2.907746 6.175479 5.375356 4.642921 5.164593 0.000000 3.396100 6.075492 2.677805 3.493567 3.850645 5.341362 4.238141 5.816954 5.626438 2.145587 1.090758 2.176565 6.085080 4.262687 3.949121 5.966331 3.899836 4.533352 6.916026 5.602300 6.215393 6.291771 2.535859 0.000000 3.873947 1.983368 5.389259 5.460306 3.945874 3.299239 6.087422 4.284812 5.681578 6.323250 6.157458 5.080743 1.097978 5.817818 3.838181 3.658499 6.164927 7.157383 4.355015 4.293461 6.005871 6.452958 7.300607 7.014630 0.000000 3.593036 2.100051 5.408295 4.499074 3.095110 2.700061 5.449804 4.115797 5.200256 5.373788 5.461388 4.762806 1.091084 4.591048 2.623897 2.652290 5.791028 6.412220 4.375302 4.481043 5.286556 6.167417 6.211357 6.342544 1.802725 0.000000 2.400276 2.080459 3.812480 4.237649 2.704424 2.806894 5.091919 3.986662 5.136300 4.804059 4.480676 3.438143 1.097552 4.749324 2.475824 3.401989 5.087123 6.134799 4.504063 3.902922 5.578894 6.013417 5.797622 5.272077 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5.525643 4.037813 3.359040 6.253299 4.447127 5.816026 6.413959 6.324091 5.377381 1.101255 5.745943 3.820978 3.656546 6.424284 7.289880 4.470420 4.581651 6.036981 6.627411 7.377451 7.210887 0.000000 4.028757 2.139986 5.924855 4.525438 3.248769 2.703368 5.490417 4.114362 5.152120 5.467313 5.678880 5.130582 1.112299 4.454690 2.784108 2.516131 5.931436 6.397380 4.273743 4.608352 5.115064 6.127579 6.282852 6.599182 1.805079 0.000000 2.911895 2.137487 4.392680 4.311666 2.805889 2.855537 5.312100 4.196217 5.316543 4.910320 4.692579 3.842924 1.107941 4.645021 2.347152 3.296490 5.436749 6.311470 4.649853 4.275835 5.624931 6.248727 5.870452 5.512243 1.797360 1.813819 0.000000 1.0122049 0.7304402 0.5200692 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5417 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.047918222922 -614.131926748238 -0.084008525316 -614.191816561792 -0.059889813554 -613.714007344093 0.477809217699 -614.269264293438 -0.555256949345 -614.300900409905 -0.031636116467 -614.311125781421 -0.010225371516 -614.311504940006 -0.000379158585 -614.311523186150 -0.000018246144 -614.311527058413 -0.000003872263 -614.311334236087 0.000192822326 -614.311334498850 -0.000000262763 -614.311334402274 0.000000096576 -614.311334766884 -0.000000364610 -614.311334793956 -0.000000027072 -614.311334794395 -0.000000000439 -614.311334794546 -0.000000000151 -614.311334794564 -0.000000000018 -614.311334795 18 6.119723762048e+02 -3.154644932976e+03 1.068452699494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81424535e-01 -1.60646318e+00 -1.66505628e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010534138 -0.002694636 0.007855150 -0.006625483 0.002068957 0.009511857 0.043330961 0.039679054 0.042878584 -0.002188399 0.000554395 -0.007272517 -0.010596418 -0.003841684 -0.012113986 -0.004010322 -0.001430569 0.003771721 0.000911236 -0.005623050 0.006389480 -0.000727634 -0.002987210 0.002124647 -0.004825700 -0.008319666 0.007727902 -0.013956710 -0.016751702 -0.016252543 0.016043059 0.018853195 0.007869817 -0.020938247 -0.026000323 -0.029526691 -0.003757609 0.007237511 0.010824255 0.002023171 0.002656869 0.005087951 -0.002673031 -0.005140066 -0.001053783 0.003348180 -0.006327104 -0.001213413 -0.001191978 0.000016985 -0.001750242 0.001112935 -0.000472742 -0.001262066 0.000457064 0.000619613 -0.003621598 0.000849543 -0.001044282 -0.004765592 -0.000190523 -0.000119514 -0.002546667 0.000843315 -0.000010563 -0.000494088 0.005812546 -0.002836383 -0.001231396 0.002587183 -0.001860295 0.000904477 0.001200010 0.007230697 -0.004849715 -0.001257080 0.001747561 -0.013391043 0.004954069 0.004794952 -0.003600499 0.043330961 0.011304262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.323769121336 -614.323811580090 -0.000042458754 -614.323803169508 0.000008410582 -614.323812523642 -0.000009354134 -614.323812748791 -0.000000225150 -614.323812808275 -0.000000059484 -614.323812810570 -0.000000002295 -614.323812810597 -0.000000000027 -614.323812810617 -0.000000000020 -614.323812811 9 6.113571386537e+02 -3.126072621736e+03 1.054533857307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -18.797884 -18.761043 -18.754597 -10.027318 -9.971604 -9.959379 -9.943037 -9.937012 -9.934165 -9.931177 -9.912182 -9.905986 -9.894839 -0.997217 -0.937019 -0.924988 -0.781315 -0.741501 -0.689826 -0.683156 -0.619846 -0.593349 -0.570361 -0.550326 -0.530208 -0.476897 -0.464507 -0.457290 -0.431747 -0.426449 -0.408051 -0.397696 -0.389677 -0.383012 -0.379021 -0.368897 -0.354865 -0.352159 -0.344918 -0.324367 -0.308742 -0.297938 -0.292646 -0.287998 -0.256194 -0.253707 -0.247201 -0.222108 -0.204438 -0.095055 0.014249 0.034636 0.055812 0.078650 0.082903 0.089793 0.107204 0.108572 0.117262 0.126065 0.131117 0.138026 0.142486 0.154189 0.159678 0.165778 0.171059 0.171321 0.183522 0.189425 0.190917 0.202001 0.207638 0.211875 0.224644 0.229713 0.245554 0.262011 0.269429 0.274187 0.290661 0.297796 0.311514 0.317542 0.327260 0.332798 0.338757 0.342002 0.357590 0.365523 0.378509 0.385948 0.403979 0.413402 0.418378 0.429887 0.444332 0.459581 0.470461 0.482829 0.493663 0.501156 0.509057 0.521425 0.552319 0.600996 0.620289 0.646856 0.691312 0.740652 0.754904 0.763854 0.788856 0.823054 0.840033 0.862613 0.865121 0.889075 0.899731 0.905100 0.941850 0.962491 0.982420 0.990484 1.022343 1.037329 1.053177 1.066819 1.078149 1.095650 1.106336 1.136697 1.154547 1.166350 1.183524 1.200714 1.216224 1.277765 1.318445 1.363606 1.417272 1.469812 1.671618 1.784389 1.807668 22.334955 22.465960 22.495896 22.531395 22.574151 22.588086 22.635213 22.660280 22.669347 22.693526 41.520531 41.569644 41.570972 29.115408 29.117486 29.116971 15.957199 15.958057 15.959106 15.955533 15.956916 15.958558 15.954847 15.957730 15.958205 15.956624 2.472058 2.515098 2.685694 1.503374 1.543518 1.579756 1.565804 1.586458 1.527593 1.757482 1.495161 1.382725 1.207418 1.260236 1.361140 1.434906 1.436868 1.148316 1.336592 1.250511 1.330880 1.288098 1.859950 1.693069 1.362863 1.329798 1.244515 1.547026 1.471609 1.249054 1.886671 2.106176 1.395653 2.301155 2.414493 2.224212 1.795490 1.987618 2.151321 1.665869 1.309977 1.326373 1.384259 1.333228 1.339763 1.214295 1.394399 1.304193 1.378408 1.322955 1.565422 1.503312 1.455838 1.348956 1.287010 1.594555 1.684482 1.311959 1.413227 1.464710 1.455806 1.798676 1.381939 1.481119 1.640902 1.567627 1.395860 1.675669 1.366599 1.560616 2.064114 1.863102 1.868902 1.573669 1.884349 1.799227 1.606200 2.014528 1.713871 1.855084 2.056409 1.730423 2.045340 2.618554 1.891496 2.096613 1.930331 2.136103 2.121727 2.901331 2.606626 2.184387 2.445683 1.976478 2.244479 2.282830 2.213671 2.036923 2.547934 2.598279 2.581979 2.686148 2.837173 2.824232 2.716218 2.803803 2.993736 2.908103 2.883934 2.860834 3.003846 2.975993 3.047751 2.969017 2.601939 2.709822 2.630644 2.763950 2.663926 2.782244 2.680940 2.817631 2.873217 2.793464 2.809004 3.040650 2.889509 3.069238 3.138886 5.069278 5.368372 5.222217 57.408340 57.412607 57.393183 57.395290 57.411592 57.412328 57.380005 57.379254 57.393636 57.387801 105.848551 105.842913 105.839321 6.113571386537D+02 PT1091S Wed Mar 7 19:17:05 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.218188 -0.249655 -0.188734 -0.184390 -0.135889 -0.058266 -0.452163 -0.443210 -0.402171 -0.119239 -0.342364 0.142281 -0.531248 0.228908 0.244208 0.199905 0.232375 0.217209 0.229351 0.240963 0.200041 0.213748 0.249335 0.255171 0.232642 0.191342 0.248040 0.00000 -9.95938 -9.94304 -9.93701 -9.93416 -9.93118 -9.91218 -9.90599 -9.89484 -0.99722 -0.93702 -0.92499 -0.78131 -0.74150 -0.68983 -0.68316 -0.61985 -0.59335 -0.57036 -0.55033 -0.53021 -0.47690 -0.46451 -0.45729 -0.43175 -0.42645 -0.40805 -0.39770 -0.38968 -0.38301 -0.37902 -0.36890 -0.35486 -0.35216 -0.34492 -0.32437 -0.30874 -0.29794 -0.29265 -0.28800 -0.25619 -0.25371 -0.24720 -0.22211 -0.20444 -0.09505 0.01425 0.03464 0.05581 0.07865 0.08290 0.08979 0.10720 0.10857 0.11726 0.12607 0.13112 0.13803 0.14249 0.15419 0.15968 0.16578 0.17106 0.17132 0.18352 0.18942 0.19092 0.20200 0.20764 0.21188 0.22464 0.22971 0.24555 0.26201 0.26943 0.27419 0.29066 0.29780 0.31151 0.31754 0.32726 0.33280 0.33876 0.34200 0.35759 0.36552 0.37851 0.38595 0.40398 0.41340 0.41838 0.42989 0.44433 0.45958 0.47046 0.48283 0.49366 0.50116 0.50906 0.52142 0.55232 0.60100 0.62029 0.64686 0.69131 0.74065 0.75490 0.76385 0.78886 0.82305 0.84003 0.86261 0.86512 0.88908 0.89973 0.90510 0.94185 0.96249 0.98242 0.99048 1.02234 1.03733 1.05318 1.06682 1.07815 1.09565 1.10634 1.13670 1.15455 1.16635 1.18352 1.20071 1.21622 1.27777 1.31845 1.36361 1.41727 1.46981 1.67162 1.78439 1.80767 22.33496 22.46596 22.49590 22.53139 22.57415 22.58809 22.63521 22.66028 22.66935 22.69353 41.52053 41.56964 41.57097 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 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85923 0.95233 0.91145 1.01890 1.24181 1.14556 0.19380 0.43202 0.34124 1.13239 0.85934 0.94479 0.92358 1.29293 0.96028 1.15682 0.45773 0.17056 0.35472 1.13255 0.85912 0.97974 0.85874 1.23239 1.06311 1.07061 0.38595 0.31844 0.31917 1.17428 0.81408 0.72111 0.62106 0.87068 0.86820 0.90248 0.04302 0.01885 0.12926 1.17447 0.81393 0.73948 0.63135 0.86240 0.87323 0.80362 0.04174 0.10409 0.08414 1.17445 0.81400 0.74055 0.55666 0.86315 0.76048 0.92112 0.07160 -0.02465 0.14874 1.17431 0.81421 0.72363 0.64230 0.87862 0.89645 0.87755 0.10490 0.17650 0.14949 1.17426 0.81420 0.72394 0.63380 0.93108 0.85451 0.88775 0.20559 0.07078 0.14743 1.17429 0.81426 0.72203 0.62919 0.85782 0.88092 0.91889 0.08072 0.12681 0.19820 1.17451 0.81401 0.76213 0.50558 0.90483 0.87118 0.78405 -0.00753 0.12750 0.19471 1.17440 0.81415 0.75719 0.52174 0.94509 0.85376 0.81492 0.16368 0.10163 0.17421 1.17461 0.81399 0.80256 0.25467 0.79683 0.82472 0.82898 0.08205 0.13322 0.13112 1.17435 0.81433 0.74719 0.67541 0.96370 0.82874 0.84214 0.20815 0.13329 0.13892 0.51178 0.26546 0.51765 0.23447 0.51352 0.30995 0.51159 0.25527 0.51440 0.27472 0.51254 0.26260 0.50855 0.24886 0.51358 0.28872 0.51376 0.27015 0.51387 0.24468 0.50889 0.23909 0.51343 0.24857 0.51267 0.29567 0.51344 0.25770 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.228776 -0.253140 -0.219813 -0.163015 -0.128458 -0.026098 -0.437944 -0.443340 -0.403132 -0.130962 -0.320768 0.157251 -0.526229 0.222766 0.247879 0.176536 0.233138 0.210880 0.224851 0.242585 0.197697 0.216097 0.241449 0.252019 0.238003 0.191659 0.228861 0.00000 -5.11642094e-01 -1.61068327e+00 -1.86936428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3005 -4.0939 -4.7514 6.4053 -81.8819 -75.6549 -77.6736 -6.0714 -3.7992 -6.3293 -3.4785 2.7486 0.7299 -6.0714 -3.7992 -6.3293 16.3560 10.5549 4.0209 -11.6395 -18.6856 -22.1313 -5.2419 -6.3805 -14.0900 0.7140 -1574.9392 -1072.8332 -380.3377 -12.5000 -49.4579 -28.3938 0.3909 -5.7451 14.5147 -455.4558 -335.8334 -249.7225 -23.5913 -14.0214 -7.5242 0 -614.3238128 8.301E-9 6.199E-5 -2.5861458,2.0435041,0.5426417,-4.5139371,-2.8245897,-4.7056596 C01 [X(C10H14O3)] -0.5116421 -1.6106833 -1.8693643 @ -0.000039967 -0.000051128 -0.000025709 0.000112725 -0.000040549 0.000005968 -0.000089504 -0.000129743 -0.000126228 -0.000110622 0.000012749 0.000052199 0.000116781 -0.000027758 0.000031510 -0.000148187 0.000015766 -0.000034462 -0.000021353 0.000007119 -0.000041419 0.000027516 -0.000051093 -0.000025623 0.000012051 0.000073023 0.000060175 0.000122660 0.000113398 0.000021312 -0.000006299 -0.000163258 -0.000110132 0.000117458 0.000228801 0.000183416 -0.000000286 -0.000026635 0.000004894 0.000015862 -0.000005969 -0.000013048 -0.000020640 0.000013287 -0.000013509 -0.000012282 0.000037167 -0.000010505 -0.000007703 -0.000002946 0.000006449 -0.000006338 -0.000008699 0.000021390 -0.000007696 0.000012891 0.000016080 -0.000007202 0.000016690 0.000026493 -0.000010999 0.000007672 -0.000000694 -0.000026514 0.000004283 0.000004657 -0.000051720 -0.000036257 0.000000314 0.000010016 -0.000010230 0.000016036 -0.000013906 0.000023440 -0.000032527 0.000011363 0.000004868 -0.000018653 0.000034785 -0.000016887 0.000001615 168.10519999999997 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262248 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4965.inp" -scrdir="/scratch/" chk=000262248-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 000262248 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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| 0.000323 0.000091 0.053933 0.010902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.149413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.8577755322 158 368 158 49 49 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 27 27 27 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 0 168.10519999999997 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887495 0.000000 2.296964 4.979908 0.000000 2.504031 3.883774 4.154748 0.000000 1.496850 2.530188 3.620396 1.546837 0.000000 2.461435 1.461221 4.757532 2.562779 1.544415 0.000000 3.109339 4.326493 4.667293 1.560877 2.575233 2.985480 0.000000 3.046183 2.400083 5.176642 2.989741 2.555013 1.536073 2.547523 0.000000 3.677441 3.787600 5.608719 2.563005 2.989251 2.538463 1.546396 1.545843 0.000000 2.861742 5.006482 3.629900 1.514749 2.483008 3.872074 2.538607 4.354753 3.904456 0.000000 2.474649 5.126554 2.419560 2.502015 2.795197 4.292380 3.381444 4.829126 4.697634 1.363257 0.000000 1.413276 4.266704 1.250371 2.922138 2.482456 3.776513 3.602979 4.292643 4.599219 2.492775 1.488555 0.000000 3.391336 1.462806 5.203470 4.470597 3.002421 2.464476 5.304436 3.760769 4.994985 5.362427 5.365400 4.556772 0.000000 3.439859 4.207604 5.166338 1.109713 2.159290 2.833648 2.176450 3.394035 2.821692 2.157527 3.344651 3.917475 4.667506 0.000000 2.102399 2.842479 3.868322 2.176205 1.109351 2.193636 3.523871 3.514209 3.975210 2.733414 2.951948 2.788238 2.742397 2.448717 0.000000 3.396070 2.113039 5.664098 2.787806 2.130510 1.119965 3.348251 2.181476 2.782169 4.173105 4.839784 4.590351 2.747129 2.597920 2.436633 0.000000 2.825662 4.522068 4.007747 2.184922 2.866231 3.395636 1.106623 2.818220 2.179874 2.728483 3.149911 3.137668 5.547170 3.085507 3.877974 4.037632 0.000000 4.105225 5.378219 5.417343 2.191813 3.523052 3.986800 1.106451 3.514629 2.198964 2.802640 3.828311 4.370368 6.312630 2.486126 4.344339 4.162752 1.781285 0.000000 4.019799 2.587150 6.155827 3.994322 3.496532 2.157382 3.514546 1.104347 2.199541 5.414394 5.917315 5.329389 3.980209 4.222084 4.330252 2.505288 3.831167 4.369119 0.000000 2.724711 2.623608 4.586925 3.378840 2.821419 2.154657 2.821081 1.105568 2.192460 4.502566 4.695459 3.910919 4.004277 4.055960 3.840528 3.084942 2.640825 3.840447 1.783161 0.000000 4.406239 4.120180 6.440208 2.850960 3.392993 2.820702 2.186792 2.188821 1.109972 4.263467 5.259716 5.338233 5.192356 2.658298 4.187153 2.602734 3.096441 2.513766 2.520669 3.107519 0.000000 4.450162 4.580460 6.188991 3.519341 3.996535 3.496095 2.181833 2.184673 1.105787 4.709400 5.438980 5.298950 5.896952 3.827587 5.028719 3.796020 2.493617 2.538356 2.543256 2.521969 1.778084 0.000000 3.959324 5.984264 4.535467 2.258860 3.465498 4.769257 3.086465 5.195213 4.495596 1.097594 2.139947 3.491062 6.302222 2.496300 3.604252 4.898309 3.399856 2.952496 6.218112 5.432922 4.690798 5.233025 0.000000 3.432758 6.149346 2.658549 3.518698 3.865967 5.375689 4.325226 5.904527 5.718215 2.160692 1.094109 2.191364 6.285912 4.269425 3.894587 5.906051 4.015902 4.613658 6.997120 5.713364 6.275956 6.399584 2.511126 0.000000 4.221736 2.053346 5.853279 5.525644 4.037814 3.359040 6.253299 4.447127 5.816026 6.413960 6.324092 5.377381 1.101256 5.745943 3.820978 3.656546 6.424284 7.289881 4.470420 4.581652 6.036982 6.627410 7.377451 7.210887 0.000000 4.028758 2.139987 5.924856 4.525438 3.248770 2.703368 5.490417 4.114362 5.152121 5.467313 5.678881 5.130582 1.112300 4.454691 2.784108 2.516132 5.931436 6.397380 4.273744 4.608352 5.115065 6.127579 6.282852 6.599182 1.805080 0.000000 2.911896 2.137487 4.392680 4.311666 2.805889 2.855536 5.312099 4.196217 5.316542 4.910320 4.692578 3.842923 1.107941 4.645021 2.347151 3.296490 5.436748 6.311470 4.649853 4.275835 5.624931 6.248726 5.870451 5.512243 1.797361 1.813818 0.000000 C10H14O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,9,7,8,10,11,4,6,12,5,3,2,1/CRV:5.3,6.3,9.3,11.1/rA:27OOO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s6;s7s8;s4;s10;s1s3s11;s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0122049 0.7304400 0.5200691 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= 5671 NPrTT= 28756 LenC2= 5417 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.068231882813 -614.143074233201 -0.074842350388 -614.165043499963 -0.021969266762 -613.831970406395 0.333073093567 -614.301694439415 -0.469724033019 -614.320579582876 -0.018885143461 -614.323527653232 -0.002948070356 -614.323657910970 -0.000130257738 -614.323671048881 -0.000013137910 -614.323673535905 -0.000002487024 -614.323834979716 -0.000161443811 -614.323835555951 -0.000000576236 -614.323835493858 0.000000062094 -614.323835589990 -0.000000096133 -614.323835597920 -0.000000007930 -614.323835598834 -0.000000000914 -614.323835598991 -0.000000000157 -614.323835598985 0.000000000006 -614.323835598985 0.000000000000 -614.323835599 19 6.113570366556e+02 -3.126072303862e+03 1.054533656076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.59D+02 7.56D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 4.88D+01 1.68D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 1.53D-01 3.56D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 8.16D-05 7.36D-04. 44 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 7.78D-09 9.72D-06. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 8.98D-13 1.30D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.55D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.424 -7.813 120.112 -2.305 9.810 92.902 193.214 -33.220 213.866 -18.600 49.166 178.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1201.800S Wed Mar 7 19:23:34 2018 -18.79787 -18.76104 -18.75459 -10.02731 -9.97161 -9.95940 -9.94303 -9.93702 -9.93417 -9.93117 -9.91219 -9.90600 -9.89485 -0.99721 -0.93702 -0.92499 -0.78132 -0.74151 -0.68983 -0.68316 -0.61985 -0.59335 -0.57036 -0.55033 -0.53021 -0.47690 -0.46452 -0.45729 -0.43175 -0.42645 -0.40805 -0.39770 -0.38968 -0.38301 -0.37902 -0.36890 -0.35487 -0.35216 -0.34491 -0.32437 -0.30874 -0.29794 -0.29265 -0.28800 -0.25620 -0.25371 -0.24720 -0.22210 -0.20444 -0.09506 0.01425 0.03464 0.05580 0.07864 0.08290 0.08979 0.10722 0.10856 0.11726 0.12607 0.13112 0.13802 0.14248 0.15419 0.15968 0.16578 0.17105 0.17132 0.18352 0.18942 0.19091 0.20199 0.20762 0.21187 0.22465 0.22971 0.24555 0.26201 0.26942 0.27418 0.29067 0.29779 0.31152 0.31754 0.32727 0.33278 0.33870 0.34200 0.35757 0.36552 0.37851 0.38594 0.40397 0.41341 0.41835 0.42989 0.44433 0.45959 0.47044 0.48282 0.49371 0.50116 0.50907 0.52143 0.55230 0.60097 0.62029 0.64684 0.69130 0.74065 0.75491 0.76384 0.78884 0.82305 0.84003 0.86260 0.86511 0.88907 0.89973 0.90509 0.94185 0.96248 0.98242 0.99046 1.02232 1.03733 1.05319 1.06682 1.07815 1.09564 1.10635 1.13671 1.15455 1.16636 1.18350 1.20070 1.21621 1.27774 1.31845 1.36360 1.41727 1.46980 1.67160 1.78437 1.80767 22.33496 22.46595 22.49589 22.53139 22.57414 22.58808 22.63520 22.66027 22.66934 22.69352 41.52054 41.56964 41.57098 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.228723 -0.253111 -0.219741 -0.162783 -0.128625 -0.026190 -0.438077 -0.443469 -0.402972 -0.130992 -0.320778 0.157060 -0.526222 0.222778 0.247927 0.176592 0.233171 0.210883 0.224874 0.242621 0.197671 0.216106 0.241446 0.252018 0.238008 0.191666 0.228863 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 C C C C C C C C C C -0.228723 -0.253111 -0.219741 0.059995 0.119301 0.150402 0.005977 0.024026 0.010805 0.110454 -0.068760 0.157060 0.132315 0.00000 -3.21710299e-01 1.60244712e+00 1.91818908e+00 1.21424408e+02 -7.81260438e+00 1.20111619e+02 -2.30538052e+00 9.81005188e+00 9.29022444e+01 -13.2135 -5.7548 0.0003 0.0004 0.0007 19.9318 52.6488 90.8659 131.6722 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 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 52.6289 90.8431 131.6563 142.8721 157.2858 198.7712 225.7722 240.8903 295.8995 347.6266 380.2164 382.0479 446.0258 451.0571 482.8909 530.2754 559.3826 628.6929 668.1093 729.4267 797.6957 805.3842 829.2777 866.9391 885.0827 901.1035 907.5160 933.0636 962.3802 990.5652 1013.4844 1041.4236 1065.3708 1075.1201 1095.7637 1113.2653 1116.9224 1134.6334 1144.9531 1171.7015 1208.3513 1212.2127 1237.9597 1261.5773 1286.6922 1308.9900 1310.4048 1328.4420 1338.6431 1344.4312 1354.8794 1361.7738 1373.6090 1433.6834 1458.4051 1463.2992 1468.5365 1473.7819 1482.0348 1614.7131 1654.4698 2870.5585 2927.9568 2970.5216 2976.1699 2988.8183 2992.9345 3012.7545 3017.8027 3043.5240 3055.8471 3078.6101 3104.0937 3120.8544 3174.4273 3.9425 3.6259 3.8112 2.8471 3.1048 4.0010 1.4656 2.8188 1.9520 5.0405 3.8232 3.0314 3.6698 3.9636 3.6201 3.5659 3.6309 4.1365 2.8753 3.2729 2.5859 2.4323 2.3058 3.3858 2.7902 3.2544 1.8657 3.1036 2.9508 1.3017 2.7054 1.6729 2.4558 2.5862 1.4881 2.2164 1.3725 1.8157 1.8623 1.6036 1.4987 1.5475 1.3544 1.2315 1.2571 1.2678 1.2739 1.4519 1.5430 1.5857 1.3054 1.7132 1.5500 1.1346 1.0603 1.0868 1.0838 1.0893 1.0513 8.4671 8.7860 1.0807 1.0376 1.0650 1.0822 1.0843 1.0617 1.0619 1.0985 1.0950 1.1033 1.1037 1.0976 1.0898 1.0974 0.0064 0.0176 0.0389 0.0342 0.0453 0.0931 0.0440 0.0964 0.1007 0.3589 0.3256 0.2607 0.4301 0.4751 0.4974 0.5908 0.6694 0.9633 0.7562 1.0260 0.9695 0.9296 0.9343 1.4993 1.2878 1.5570 0.9053 1.5920 1.6102 0.7525 1.6372 1.0690 1.6423 1.7613 1.0527 1.6184 1.0088 1.3772 1.4384 1.2972 1.2893 1.3398 1.2230 1.1549 1.2262 1.2799 1.2888 1.5096 1.6291 1.6887 1.4118 1.8718 1.7231 1.3741 1.3288 1.3711 1.3771 1.3940 1.3605 13.0069 14.1697 5.2465 5.2409 5.5370 5.6476 5.7071 5.6032 5.6787 5.8942 5.9761 6.0704 6.1634 6.2311 6.2536 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