Gaussian 09 GINC-KIMIK2023 CBGUSER 000183050 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22808.inp" -scrdir="/scratch/" chk=000183050.chk nprocshared=4 mem=7GB #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 000183050 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 16 16 16 16 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 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 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 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 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 8 25 12 15 11 32 12 6 7 9 10 7 8 16 12 17 11 18 19 20 21 22 23 24 13 14 26 27 28 29 30 31 33 34 35 1.4316 0.9897 1.3808 1.4521 1.4506 0.9722 1.2119 1.5262 1.5445 1.5132 1.5069 1.5323 1.519 1.1039 1.4826 1.1028 1.5626 1.1171 1.0974 1.0981 1.0968 1.1041 1.0981 1.0958 1.5244 1.5266 1.0986 1.0949 1.0959 1.1022 1.0931 1.096 1.0949 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 8 12 11 6 6 7 7 9 5 5 7 7 8 5 5 6 6 12 1 1 1 6 6 11 5 5 5 19 19 20 5 5 5 22 22 23 3 3 3 8 8 13 2 2 4 11 11 11 26 26 27 11 11 11 29 29 30 2 2 2 33 33 34 1 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 15 32 9 10 9 10 10 8 16 8 16 16 12 17 12 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 13 14 13 14 14 4 7 7 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 109.7283 116.4906 111.3987 117.4076 121.0883 116.4337 119.4558 112.8893 123.2811 117.6272 120.3004 116.1169 110.6828 120.8795 118.1079 120.3069 117.0915 111.8545 109.0071 107.7645 102.8774 112.1859 112.7614 111.6798 111.0216 111.0176 112.9165 107.4547 107.1108 107.0476 112.5296 111.188 111.51 106.0623 107.6344 107.6209 101.5669 108.8605 109.365 113.6281 110.6481 112.1828 121.1711 108.1517 130.6607 110.8381 111.9185 111.5568 107.1991 107.6855 107.4193 110.3755 112.4727 111.7142 107.761 106.741 107.5166 109.0745 102.6423 109.9612 111.9888 110.6807 112.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 25 25 25 15 15 12 12 12 32 32 32 9 9 10 10 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 8 8 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 17 17 1 1 1 6 6 6 18 18 18 3 3 3 8 8 8 14 14 14 3 3 3 8 8 8 13 13 13 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 12 12 15 15 15 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 11 18 4 7 33 34 35 8 13 14 8 16 8 16 12 17 12 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 17 12 17 1 11 18 1 11 18 1 11 18 2 4 2 4 2 4 3 13 14 3 13 14 3 13 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 66.3498 -55.6384 -173.7486 -3.1792 178.1492 -66.3089 174.7715 55.2349 -169.1913 70.6608 -52.2256 144.9445 -0.1817 -0.5689 -145.6951 -142.9253 1.2816 -1.7004 142.5065 -90.4738 150.0611 29.8357 -158.5253 82.0096 -38.2157 57.7681 -61.6969 178.0777 -38.1742 -156.9941 82.8907 32.39 -86.4298 153.4549 174.8929 56.0731 -64.0422 3.4061 -138.1593 141.3153 -0.25 145.406 -95.3207 31.8184 72.5812 -168.1455 -41.0064 -67.3783 51.8951 179.0341 151.6148 -26.8869 -138.0141 43.4842 5.3827 -173.119 56.9914 173.7155 -59.0372 -63.008 53.7162 -179.0365 169.2757 -74.0002 53.2471 49.1864 -70.4302 169.1777 -63.1919 177.1915 56.7994 170.3642 50.7475 -69.6446 -62.0615 58.322 179.3413 49.0124 169.3959 -69.5848 177.0514 -62.5651 58.4542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7967 LenP2D= 26368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.65D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00408 0.00428 0.00491 0.00626 0.00694 0.00762 0.00982 0.01044 0.01398 0.01878 0.01949 0.02046 0.02125 0.02962 0.03941 0.04139 0.04349 0.04675 0.05141 0.05309 0.05562 0.05588 0.05597 0.05641 0.05650 0.05680 0.05743 0.05924 0.06933 0.07215 0.07938 0.08994 0.09527 0.10162 0.10549 0.11773 0.14621 0.15653 0.15971 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16095 0.16143 0.16329 0.16393 0.16815 0.16943 0.17625 0.17905 0.18095 0.19606 0.21978 0.22868 0.24651 0.25361 0.26280 0.27282 0.28415 0.29775 0.30062 0.30458 0.31053 0.31148 0.31912 0.32126 0.33305 0.33399 0.33454 0.33562 0.33677 0.33896 0.33910 0.33975 0.34014 0.34073 0.34155 0.34244 0.34269 0.34300 0.34315 0.34354 0.34511 0.36070 0.37602 0.39616 0.41049 0.48001 0.49627 0.53157 0.91555 RFO step: Lambda=-1.69579002D-07. 1 2 0.00143835 0.00000100 0.00000065 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 R33 R34 R35 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 A58 A59 A60 A61 A62 A63 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 D80 D81 D82 D83 2.78924 1.88269 2.65301 2.79918 2.83681 1.86965 2.37723 2.89900 2.95523 2.89215 2.88728 2.93853 2.88158 2.07588 2.80530 2.06589 2.95148 2.08086 2.09257 2.09051 2.08877 2.08024 2.09099 2.09071 2.90732 2.91298 2.08345 2.09106 2.08832 2.08400 2.09366 2.08841 2.08442 2.07731 2.08516 1.83302 2.00972 1.90190 2.03355 2.13145 2.00642 2.09265 1.97591 2.20092 2.01198 2.10068 1.97547 1.95044 2.13167 2.03282 2.10150 2.02716 1.96826 1.91099 1.89293 1.82399 1.96444 1.94652 1.91900 1.92786 1.93354 1.95281 1.88123 1.88111 1.88479 1.96691 1.91569 1.92188 1.87483 1.90542 1.87642 1.78580 1.90632 1.91193 1.97812 1.92599 1.94827 2.12839 1.91618 2.23860 1.93212 1.92732 1.93483 1.89167 1.89492 1.88154 1.92283 1.93623 1.93175 1.90829 1.88766 1.87579 1.92222 1.82870 1.92823 1.94106 1.90309 1.93993 1.28719 -0.86246 -2.90891 -0.04239 3.10441 -1.03449 -3.12349 1.06895 -2.86549 1.31684 -0.82203 2.56619 -0.02373 0.01035 -2.57957 -2.51070 0.02759 -0.06245 2.47585 -1.54077 2.65916 0.55491 -2.72233 1.47760 -0.62665 1.06630 -1.01695 -3.12120 -0.63456 -2.72324 1.49752 0.61593 -1.47275 2.74801 3.07540 0.98672 -1.07571 0.09727 -2.38123 2.46916 -0.00935 2.47612 -1.70033 0.46607 1.18086 -2.99558 -0.82919 -1.20096 0.90578 3.07217 2.58245 -0.55352 -2.47480 0.67241 0.02420 -3.11177 0.96308 3.01331 -1.07028 -1.15399 0.89624 3.09584 2.94768 -1.28528 0.91432 0.89946 -1.19556 3.00350 -1.07908 3.10909 1.02497 3.01640 0.92138 -1.16274 -1.09415 1.02144 3.10216 0.85905 2.97464 -1.22783 3.07535 -1.09224 0.98847 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00008 0.00000 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00009 0.00002 -0.00005 0.00006 0.00006 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 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-0.00022 -0.00025 0.00000 0.00001 0.00007 0.00007 0.00069 0.00065 0.00051 0.00069 0.00065 0.00051 0.00063 0.00060 0.00046 0.00014 0.00003 0.00013 0.00002 0.00007 -0.00003 -0.00179 -0.00181 -0.00174 -0.00178 -0.00179 -0.00173 -0.00167 -0.00169 -0.00162 0.00005 0.00006 0.00005 0.00014 0.00016 0.00014 0.00010 0.00011 0.00009 0.00011 0.00010 0.00013 0.00001 0.00000 0.00003 0.00004 0.00003 0.00006 -0.00014 -0.00007 0.00014 -0.00011 -0.00022 -0.00002 -0.00002 -0.00007 -0.00022 0.00001 0.00004 0.00020 -0.00003 -0.00002 -0.00019 0.00003 0.00005 0.00001 -0.00006 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 0.00011 0.00006 -0.00004 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00009 0.00010 0.00000 -0.00004 -0.00008 0.00005 -0.00001 -0.00010 0.00013 -0.00010 0.00016 0.00000 -0.00015 0.00021 -0.00004 0.00009 -0.00005 -0.00004 0.00023 -0.00026 -0.00004 0.00000 0.00010 -0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00004 -0.00008 0.00000 -0.00013 0.00005 0.00017 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-0.00079 -0.00079 -0.00084 -0.00083 -0.00082 -0.00052 -0.00053 -0.00049 -0.00032 -0.00033 -0.00029 -0.00038 -0.00038 -0.00034 0.00006 0.00008 0.00021 0.00023 -0.00012 0.00008 0.00003 0.00012 0.00033 0.00028 -0.00008 0.00013 0.00008 0.00105 0.00097 0.00093 0.00085 0.00091 0.00083 -0.00203 -0.00187 -0.00213 -0.00211 -0.00194 -0.00220 -0.00204 -0.00188 -0.00214 0.00001 -0.00006 -0.00006 -0.00019 -0.00026 -0.00025 -0.00010 -0.00017 -0.00017 0.00007 0.00006 0.00002 0.00036 0.00034 0.00030 0.00007 0.00006 0.00002 2.78919 1.88265 2.65310 2.79912 2.83666 1.86963 2.37722 2.89893 2.95505 2.89217 2.88731 2.93875 2.88153 2.07585 2.80513 2.06591 2.95144 2.08088 2.09251 2.09048 2.08873 2.08022 2.09096 2.09067 2.90741 2.91304 2.08342 2.09101 2.08831 2.08395 2.09360 2.08838 2.08439 2.07730 2.08513 1.83308 2.00971 1.90199 2.03354 2.13140 2.00632 2.09277 1.97589 2.20083 2.01204 2.10055 1.97565 1.95049 2.13153 2.03300 2.10147 2.02718 1.96827 1.91097 1.89314 1.82387 1.96436 1.94650 1.91903 1.92785 1.93351 1.95279 1.88125 1.88115 1.88482 1.96684 1.91569 1.92176 1.87487 1.90555 1.87644 1.78599 1.90644 1.91186 1.97791 1.92616 1.94810 2.12828 1.91616 2.23873 1.93212 1.92739 1.93472 1.89169 1.89493 1.88156 1.92276 1.93617 1.93175 1.90835 1.88774 1.87580 1.92219 1.82862 1.92821 1.94112 1.90311 1.93998 1.28651 -0.86317 -2.90969 -0.04251 3.10421 -1.03450 -3.12350 1.06894 -2.86692 1.31549 -0.82320 2.56645 -0.02352 0.01076 -2.57920 -2.51063 0.02774 -0.06240 2.47598 -1.54146 2.65848 0.55424 -2.72314 1.47680 -0.62744 1.06547 -1.01778 -3.12202 -0.63508 -2.72377 1.49703 0.61561 -1.47308 2.74773 3.07502 0.98633 -1.07605 0.09733 -2.38115 2.46937 -0.00912 2.47599 -1.70025 0.46610 1.18099 -2.99526 -0.82891 -1.20103 0.90591 3.07226 2.58350 -0.55255 -2.47387 0.67326 0.02511 -3.11094 0.96104 3.01144 -1.07240 -1.15610 0.89429 3.09364 2.94563 -1.28716 0.91218 0.89947 -1.19563 3.00345 -1.07926 3.10883 1.02472 3.01630 0.92121 -1.16290 -1.09408 1.02150 3.10217 0.85941 2.97499 -1.22753 3.07542 -1.09219 0.98849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.006815 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.773368e-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 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 8 25 12 15 11 32 12 6 7 9 10 7 8 16 12 17 11 18 19 20 21 22 23 24 13 14 26 27 28 29 30 31 33 34 35 1.476 0.9963 1.4039 1.4813 1.5012 0.9894 1.258 1.5341 1.5638 1.5305 1.5279 1.555 1.5249 1.0985 1.4845 1.0932 1.5619 1.1011 1.1073 1.1063 1.1053 1.1008 1.1065 1.1064 1.5385 1.5415 1.1025 1.1065 1.1051 1.1028 1.1079 1.1051 1.103 1.0993 1.1034 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 8 12 11 6 6 7 7 9 5 5 7 7 8 5 5 6 6 12 1 1 1 6 6 11 5 5 5 19 19 20 5 5 5 22 22 23 3 3 3 8 8 13 2 2 4 11 11 11 26 26 27 11 11 11 29 29 30 2 2 2 33 33 34 1 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 15 32 9 10 9 10 10 8 16 8 16 16 12 17 12 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 13 14 13 14 14 4 7 7 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 105.0242 115.1486 108.9706 116.5139 122.1231 114.9594 119.9003 113.2114 126.1037 115.278 120.36 113.1863 111.752 122.1357 116.472 120.4073 116.1479 112.773 109.4914 108.4568 104.5067 112.554 111.5273 109.9508 110.4581 110.7839 111.888 107.7868 107.7799 107.9907 112.6956 109.7607 110.1154 107.4197 109.1723 107.5111 102.3187 109.224 109.5454 113.3381 110.3513 111.6276 121.9478 109.7891 128.2623 110.7022 110.4271 110.8579 108.3849 108.5711 107.8044 110.1699 110.938 110.6809 109.337 108.1552 107.4751 110.1351 104.7771 110.4792 111.2147 109.0389 111.1496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D80 D81 D82 25 25 25 15 15 12 12 12 32 32 32 9 9 10 10 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 8 8 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 17 17 1 1 1 6 6 6 18 18 18 3 3 3 8 8 8 14 14 14 3 3 3 8 8 8 13 13 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 12 12 15 15 15 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 11 18 4 7 33 34 35 8 13 14 8 16 8 16 12 17 12 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 17 12 17 1 11 18 1 11 18 1 11 18 2 4 2 4 2 4 3 13 14 3 13 14 3 13 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 73.7508 -49.4153 -166.6683 -2.4287 177.8696 -59.2721 -178.9628 61.2464 -164.1805 75.4491 -47.0986 147.0319 -1.3597 0.5931 -147.7986 -143.8528 1.5806 -3.5779 141.8555 -88.2795 152.3586 31.7941 -155.9782 84.66 -35.9046 61.0948 -58.2671 -178.8316 -36.3573 -156.03 85.8018 35.2904 -84.3822 157.4495 176.2073 56.5346 -61.6336 5.5734 -136.4345 141.4725 -0.5354 141.8712 -97.4216 26.7036 67.6586 -171.6343 -47.5091 -68.8097 51.8974 176.0226 147.9634 -31.7143 -141.7959 38.5265 1.3863 -178.2913 55.1804 172.6497 -61.3223 -66.1187 51.3505 177.3786 168.8893 -73.6414 52.3867 51.5351 -68.5008 172.088 -61.8266 178.1375 58.7263 172.8272 52.7913 -66.6199 -62.6902 58.5244 177.7405 49.2199 170.4346 -70.3494 176.2044 -62.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082678 0.000000 2.648106 6.106255 0.000000 3.456196 2.260068 5.427381 0.000000 3.777751 3.722680 4.098895 3.134027 0.000000 2.402802 3.642333 2.841498 3.178877 1.526207 0.000000 3.181013 2.319541 4.323479 2.451177 1.544468 1.532279 0.000000 1.431596 4.185808 2.335563 3.117200 2.679774 1.519041 2.646519 0.000000 4.999363 4.704810 4.748368 4.541035 1.513155 2.597123 2.599178 3.943473 0.000000 4.397411 4.305900 4.826982 2.979991 1.506915 2.641063 2.635368 3.137978 2.516785 0.000000 2.419938 5.734540 1.450604 4.562252 3.570168 2.557675 3.987137 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6.184905 2.780064 2.569791 8.216365 3.480894 5.855550 4.130898 5.493861 6.778089 5.569832 5.843890 6.884875 5.623519 2.910337 3.097313 2.705383 3.794080 2.902818 2.400709 3.601344 0.000000 4.417996 2.129712 7.000544 2.693842 5.377249 5.046435 4.068025 4.964347 6.597412 5.641120 6.472527 2.717031 7.429722 6.850315 1.103028 5.761271 4.365505 4.598694 7.514202 6.772581 6.726217 5.008286 5.845946 6.653348 5.173196 7.540620 8.446720 7.286912 6.379270 7.936524 6.807253 7.888904 0.000000 5.645722 2.057460 8.014134 3.781526 5.812576 5.735511 4.419357 6.088346 6.719228 6.247404 7.643637 3.317722 8.470275 8.273167 1.099267 6.309311 4.319630 5.872046 7.760944 6.675146 6.719894 5.867270 6.207040 7.338099 6.253174 8.365292 9.536038 8.372087 7.876435 9.346434 8.304153 8.960265 1.817305 0.000000 5.486755 2.134326 7.817618 2.694689 5.179686 5.373508 4.105324 5.593089 6.261316 5.181106 7.124900 2.736900 7.767008 7.670146 1.103420 6.198936 4.394459 5.085503 7.207113 6.152335 6.560003 4.648374 5.046791 6.253622 6.289023 7.756643 8.844206 7.448745 7.421821 8.773904 7.477389 8.753131 1.796739 1.816921 0.000000 0.8337020 0.3966673 0.3250818 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7947 LenP2D= 26192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.700341976799 -730.744598060058 -0.044256083258 -730.993732146882 -0.249134086825 -730.917207539849 0.076524607033 -731.087470913769 -0.170263373920 -731.098952342851 -0.011481429081 -731.099543556333 -0.000591213483 -731.099582903645 -0.000039347312 -731.099771266190 -0.000188362544 -731.099770961947 0.000000304243 -731.099771638645 -0.000000676698 -731.099771653898 -0.000000015254 -731.099771684455 -0.000000030556 -731.099771688206 -0.000000003752 -731.099771688234 -0.000000000028 -731.099771688283 -0.000000000049 -731.099771688 16 7.283446356831e+02 -3.970286602587e+03 1.380581346194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82853426e-01 -6.40118884e-01 2.76573243e-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 33 34 35 8 8 8 8 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 1 1 -0.009721266 0.028914247 0.007424631 -0.004760740 -0.005345674 0.019905795 -0.005893395 0.002227211 0.025501787 0.014968773 0.017547592 -0.064728493 0.003333127 -0.003275660 0.004758826 0.011896876 -0.002318293 -0.002446507 -0.008772860 0.000322334 0.007584577 -0.000453159 -0.005962858 -0.012167967 -0.002208080 -0.003587932 0.004506785 -0.001927337 0.007452469 -0.013764316 -0.004508623 -0.003306922 -0.012303921 -0.006239561 -0.017721707 0.053858068 -0.003538878 -0.006734035 -0.002310844 -0.005103937 0.009965283 -0.003738250 -0.004103004 0.001419488 0.003242477 -0.004138082 -0.001518365 -0.002810395 0.003977203 0.000023715 -0.005497009 0.006430335 -0.006152917 0.007147895 0.005210076 -0.002893531 -0.002401063 -0.004484205 -0.003172111 -0.001885691 0.000330467 0.002555435 0.005633738 0.000080584 -0.002141830 0.000907263 -0.004186426 -0.004174039 0.000366990 0.004806923 -0.004738287 -0.000050863 0.003030848 -0.004117960 0.000527321 -0.002103139 -0.001254461 0.002556818 0.008144631 0.001400473 -0.000622106 -0.001585123 -0.000013937 -0.005435918 -0.001499011 0.000102290 0.001511734 0.009228744 -0.003540986 0.001110452 -0.001328047 -0.001972477 -0.006000889 0.014405202 0.000323190 0.000087366 -0.000534960 0.006091295 -0.003196784 -0.005241749 0.004499970 -0.001498359 -0.003512206 0.001098987 -0.005773148 0.064728493 0.010847768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.111521146026 -731.111537088010 -0.000015941984 -731.111536960905 0.000000127105 -731.111537212586 -0.000000251682 -731.111537217359 -0.000000004772 -731.111537219676 -0.000000002318 -731.111537220033 -0.000000000356 -731.111537220028 0.000000000005 -731.111537220 8 7.275728803133e+02 -3.940715297340e+03 1.366309433577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793083 -18.766795 -18.744679 -18.739024 -10.015952 -9.964423 -9.942494 -9.938163 -9.928749 -9.912838 -9.908845 -9.890447 -9.889912 -9.887500 -9.881164 -0.991965 -0.937503 -0.914192 -0.903262 -0.798544 -0.717360 -0.673321 -0.654575 -0.628456 -0.622369 -0.616057 -0.564578 -0.529608 -0.498501 -0.473672 -0.450283 -0.435552 -0.431746 -0.414949 -0.409606 -0.397632 -0.397018 -0.381269 -0.378021 -0.369451 -0.360549 -0.359882 -0.350949 -0.343696 -0.336647 -0.334218 -0.329546 -0.322814 -0.311998 -0.303221 -0.293526 -0.286760 -0.269208 -0.244220 -0.243530 -0.239950 -0.229294 -0.214238 -0.203455 -0.036027 0.030088 0.053561 0.067286 0.084103 0.089968 0.093569 0.100819 0.104598 0.111696 0.118413 0.122778 0.125992 0.138683 0.142169 0.147528 0.155626 0.160629 0.166929 0.168215 0.170705 0.176853 0.182354 0.186022 0.188640 0.197607 0.204368 0.208961 0.218434 0.221886 0.227673 0.239799 0.241037 0.250790 0.254219 0.269029 0.273395 0.279837 0.291630 0.298659 0.306640 0.316265 0.320997 0.329083 0.339780 0.352817 0.363923 0.381133 0.386011 0.392112 0.407642 0.413782 0.432217 0.445973 0.453485 0.460344 0.476306 0.486389 0.490521 0.514267 0.523581 0.525103 0.535942 0.538133 0.558288 0.578125 0.595107 0.629933 0.638426 0.684080 0.702769 0.718627 0.745837 0.784008 0.788372 0.803704 0.847809 0.857318 0.861913 0.881508 0.884538 0.902860 0.917787 0.928847 0.947234 0.974086 0.989196 1.002060 1.008573 1.026903 1.053243 1.055745 1.068439 1.075166 1.088664 1.096483 1.108372 1.116170 1.123827 1.140089 1.153321 1.171664 1.196649 1.213951 1.235574 1.239040 1.285115 1.300060 1.320922 1.362891 1.379526 1.484820 1.673826 1.696192 1.769225 1.797857 22.371362 22.499552 22.515029 22.529115 22.621969 22.641269 22.647031 22.651329 22.666914 22.676151 22.692132 41.510947 41.513324 41.550787 41.596533 29.116016 29.118661 29.116827 29.118053 15.957039 15.961270 15.958364 15.958523 15.959300 15.954927 15.955688 15.956532 15.955432 15.955452 15.956117 2.481668 2.407441 2.803712 2.608700 1.486070 1.604188 1.516115 1.555041 1.356872 1.367392 1.559330 1.612379 1.591111 1.411588 1.687234 1.283923 1.559923 1.324054 1.255432 1.261952 1.829622 1.251242 1.336456 1.186638 1.251359 1.376556 1.173359 1.152403 1.315443 1.106081 1.432089 1.315078 1.283399 1.294267 1.363280 2.143938 1.926984 1.845044 2.002884 1.733422 1.829792 2.216748 2.420261 2.267772 2.248206 1.500316 1.966355 1.685265 1.253060 1.762321 1.205457 1.181500 1.285434 1.307334 1.229907 1.244189 1.315132 1.226346 1.387422 1.068770 1.240573 1.712223 1.343035 1.152226 1.534889 1.297547 1.090275 1.167704 1.344340 1.408886 1.482045 1.408234 1.464965 1.658070 1.315491 1.397113 1.358907 1.577521 1.545021 1.372120 1.796724 1.681484 1.617426 1.877572 1.439027 1.316167 1.875717 1.904462 1.403257 2.052950 1.847237 2.636765 2.641784 2.225180 2.325570 2.238699 1.804513 2.329699 1.751391 2.074247 2.340762 2.078766 2.436449 2.234794 1.777917 1.999710 2.041261 2.188471 1.899720 1.853821 1.985715 1.948242 2.361320 2.310867 2.404639 2.525289 2.447385 2.695042 2.655740 2.809983 2.795489 2.863983 2.927572 2.848433 2.989411 2.877016 2.896112 2.906073 3.058659 3.032433 2.883272 3.007990 2.901055 2.789932 2.781911 2.631506 2.722602 2.655384 2.756200 2.742776 2.681547 2.676834 2.603303 2.748940 2.740607 2.705032 2.931567 2.774579 2.789495 2.891754 2.702361 2.705034 2.769517 2.907470 2.980239 3.169247 5.094989 4.962628 4.959183 5.454082 57.420381 57.417639 57.397539 57.403996 57.403032 57.399462 57.388852 57.397420 57.388792 57.377705 57.375697 105.849043 105.849773 105.847099 105.838379 7.275728803133D+02 PT2465.900S 2017-10-16T07:53:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O 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 H H -0.430960 -0.274714 -0.497486 -0.246261 0.354955 -0.250580 -0.399678 -0.169876 -0.758237 -0.789068 0.291907 0.272493 -0.754591 -0.761336 -0.511568 0.289381 0.266265 0.249030 0.217214 0.220970 0.222103 0.266120 0.215080 0.215775 0.346202 0.247569 0.205346 0.223899 0.261382 0.203883 0.222939 0.345352 0.241777 0.229115 0.235599 0.00000 -9.96442 -9.94249 -9.93816 -9.92875 -9.91284 -9.90885 -9.89045 -9.88991 -9.88750 -9.88116 -0.99196 -0.93750 -0.91419 -0.90326 -0.79854 -0.71736 -0.67332 -0.65458 -0.62846 -0.62237 -0.61606 -0.56458 -0.52961 -0.49850 -0.47367 -0.45028 -0.43555 -0.43175 -0.41495 -0.40961 -0.39763 -0.39702 -0.38127 -0.37802 -0.36945 -0.36055 -0.35988 -0.35095 -0.34370 -0.33665 -0.33422 -0.32955 -0.32281 -0.31200 -0.30322 -0.29353 -0.28676 -0.26921 -0.24422 -0.24353 -0.23995 -0.22929 -0.21424 -0.20346 -0.03603 0.03009 0.05356 0.06729 0.08410 0.08997 0.09357 0.10082 0.10460 0.11170 0.11841 0.12278 0.12599 0.13868 0.14217 0.14753 0.15563 0.16063 0.16693 0.16822 0.17071 0.17685 0.18235 0.18602 0.18864 0.19761 0.20437 0.20896 0.21843 0.22189 0.22767 0.23980 0.24104 0.25079 0.25422 0.26903 0.27339 0.27984 0.29163 0.29866 0.30664 0.31626 0.32100 0.32908 0.33978 0.35282 0.36392 0.38113 0.38601 0.39211 0.40764 0.41378 0.43222 0.44597 0.45348 0.46034 0.47631 0.48639 0.49052 0.51427 0.52358 0.52510 0.53594 0.53813 0.55829 0.57812 0.59511 0.62993 0.63843 0.68408 0.70277 0.71863 0.74584 0.78401 0.78837 0.80370 0.84781 0.85732 0.86191 0.88151 0.88454 0.90286 0.91779 0.92885 0.94723 0.97409 0.98920 1.00206 1.00857 1.02690 1.05324 1.05575 1.06844 1.07517 1.08866 1.09648 1.10837 1.11617 1.12383 1.14009 1.15332 1.17166 1.19665 1.21395 1.23557 1.23904 1.28511 1.30006 1.32092 1.36289 1.37953 1.48482 1.67383 1.69619 1.76923 1.79786 22.37136 22.49955 22.51503 22.52911 22.62197 22.64127 22.64703 22.65133 22.66691 22.67615 22.69213 41.51095 41.51332 41.55079 41.59653 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85943 0.94534 0.92690 1.25580 1.08035 1.09658 0.45999 0.37706 0.30573 1.13242 0.85925 0.95262 0.90079 1.06400 1.14832 1.19621 0.26086 0.35919 0.40894 1.13235 0.85950 0.93882 0.93197 1.03714 1.34283 1.05608 0.28348 0.55093 0.37063 1.13251 0.85917 0.97174 0.86690 1.21773 1.12216 1.04312 0.43467 0.39120 0.24005 1.17434 0.81411 0.73594 0.43443 0.86592 0.82932 0.88138 0.10666 -0.06131 -0.10099 1.17427 0.81408 0.73145 0.56070 0.82315 0.89129 0.92582 0.03039 0.08923 0.18745 1.17419 0.81411 0.72535 0.60863 0.85404 0.89244 0.92441 0.07755 0.11154 0.19776 1.17443 0.81392 0.73811 0.61754 0.88531 0.74995 0.91649 0.02634 0.04666 0.19717 1.17426 0.81428 0.72681 0.70923 0.92239 0.88252 0.90372 0.23742 0.15826 0.20613 1.17421 0.81429 0.72206 0.73362 0.92006 0.94092 0.86155 0.20845 0.24348 0.14695 1.17456 0.81390 0.74738 0.48109 0.87594 0.89885 0.70091 0.09794 -0.00513 -0.04389 1.17465 0.81387 0.80592 0.25079 0.79202 0.80111 0.83995 0.05855 0.11260 0.06389 1.17423 0.81427 0.72414 0.70911 0.91711 0.87723 0.92438 0.19583 0.14676 0.24365 1.17423 0.81425 0.72379 0.70292 0.89938 0.90961 0.90765 0.20029 0.19282 0.21184 1.17437 0.81433 0.75105 0.67166 0.86533 0.84084 0.92347 0.16001 0.14100 0.16617 0.51339 0.20518 0.51252 0.22347 0.51419 0.23223 0.50914 0.27650 0.50930 0.27111 0.51179 0.26918 0.50680 0.22902 0.50914 0.27820 0.51082 0.28122 0.47810 0.17653 0.51041 0.24132 0.51000 0.28869 0.50953 0.27172 0.50544 0.23307 0.51031 0.29201 0.50862 0.27107 0.48722 0.16790 0.50950 0.24422 0.51362 0.25681 0.51034 0.25438 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 33 34 35 O O O O 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 H H -0.439556 -0.282616 -0.503715 -0.279265 0.320202 -0.227827 -0.380013 -0.165928 -0.735017 -0.765589 0.258451 0.286652 -0.726710 -0.736806 -0.508227 0.281430 0.264012 0.253577 0.214352 0.219592 0.219025 0.264177 0.212658 0.207960 0.345369 0.248267 0.201303 0.218749 0.261489 0.197687 0.220314 0.344881 0.246278 0.229569 0.235276 0.00000 8.31847857e-01 -7.15574223e-01 1.30371962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1143 -1.8188 0.3314 2.8086 -73.0311 -91.5284 -93.4165 -1.4199 -0.5738 1.1876 12.9609 -5.5364 -7.4245 -1.4199 -0.5738 1.1876 -11.3758 -12.4814 17.0193 -25.6326 33.1156 3.1665 -2.9456 -4.4831 7.5891 2.5921 -2443.5375 -1326.5110 -529.9150 -13.2037 122.9378 28.9667 28.9122 36.9318 22.3354 -641.3742 -588.8634 -308.4281 23.7515 22.5630 36.5252 0 -731.1115372 9.385E-9 3.38E-5 9.6361228,-4.1161812,-5.5199416,-1.0556919,-0.4266069,0.8829376 C01 [X(C11H20O4)] 0.8318479 -0.7155742 0.130372 @ 0.000020423 -0.000007451 0.000042881 -0.000010806 0.000014472 -0.000020145 0.000039006 0.000069906 -0.000051280 -0.000043559 -0.000006790 0.000047522 -0.000001382 0.000088312 -0.000041254 0.000114428 -0.000002681 0.000030013 -0.000135577 0.000013606 -0.000010753 0.000024966 -0.000072177 -0.000022918 -0.000000898 -0.000027495 0.000024783 0.000017790 -0.000034226 -0.000037807 -0.000080962 0.000014819 0.000066891 0.000119150 -0.000073362 -0.000020665 0.000022564 -0.000022138 -0.000009103 0.000060592 0.000001131 -0.000019820 -0.000023382 0.000042073 -0.000020996 -0.000001360 -0.000003852 -0.000022294 0.000001087 0.000001607 0.000002045 -0.000011209 0.000021417 -0.000008214 -0.000024785 0.000012755 -0.000001430 0.000007556 0.000013238 0.000002649 0.000002926 -0.000002501 -0.000024714 -0.000008636 -0.000000630 0.000013157 0.000017430 0.000010489 -0.000000230 -0.000013454 0.000016245 0.000020616 -0.000032188 0.000001674 0.000015507 0.000002609 0.000009096 -0.000006710 -0.000029389 -0.000006506 0.000000896 -0.000007337 0.000000980 0.000001253 0.000004129 -0.000020231 -0.000007607 -0.000034266 -0.000010072 -0.000000238 0.000005435 0.000008726 0.000018013 -0.000025636 -0.000023373 0.000011058 -0.000002064 -0.000022147 0.000003228 0.000014504 -0.000008939 0.000004205 0.000012295 0.000004024 0.000021462 196.11529999999993 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183050 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10160.inp" -scrdir="/scratch/" chk=000183050-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 000183050 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 16 16 16 16 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 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 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 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| 0.000216 0.000060 0.033728 0.009484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.7214658452 190 440 190 59 59 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 35 35 35 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 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120718 0.000000 2.699259 6.215787 0.000000 3.367559 2.328628 5.437342 0.000000 3.836619 3.775958 4.230598 3.175711 0.000000 2.450666 3.724674 2.923679 3.163473 1.534086 0.000000 3.189911 2.363450 4.402127 2.469644 1.563839 1.555004 0.000000 1.476000 4.271392 2.386077 3.080327 2.726807 1.524867 2.672113 0.000000 5.053195 4.735857 4.879953 4.607615 1.530459 2.606139 2.609177 3.991604 0.000000 4.515447 4.367870 5.024614 3.064075 1.527883 2.679654 2.676225 3.245667 2.553418 0.000000 2.465286 5.820046 1.501176 4.535711 3.639606 2.567406 4.022155 1.561855 4.600030 4.019583 0.000000 3.281008 1.403912 5.221574 1.257976 2.668162 2.637904 1.484499 3.079879 3.913838 3.116894 4.614895 0.000000 3.852408 6.524001 2.478176 5.133015 3.503121 3.015034 4.441327 2.590400 4.163994 3.610939 1.538487 5.221790 0.000000 2.947432 6.653971 2.485569 5.094872 4.959023 3.916086 5.211467 2.547579 6.057564 5.054883 1.541485 5.465765 2.547803 0.000000 4.876492 1.481260 7.276251 2.713339 5.042720 4.973987 3.731428 5.206564 6.110940 5.341067 6.763149 2.435691 7.559510 7.344463 0.000000 2.797980 4.343970 2.551200 4.177330 2.235923 1.098510 2.229319 2.184829 2.712733 3.572663 2.776927 3.490429 3.220836 4.229479 5.677125 0.000000 3.811378 2.403603 4.880237 3.346695 2.272641 2.260860 1.093223 3.528094 2.727987 3.558449 4.791285 2.157603 5.219603 6.053537 3.883985 2.469466 0.000000 2.050693 4.160859 3.361453 2.427409 2.888312 2.184035 2.891948 1.101144 4.339376 2.898086 2.196717 2.854985 2.954779 2.730046 4.880096 3.103619 3.912415 0.000000 5.505134 5.750863 4.828359 5.334097 2.180184 3.106036 3.523723 4.289873 1.107338 2.826408 4.531061 4.802977 3.757090 5.978419 7.096085 3.111878 3.757698 4.656468 0.000000 5.900193 4.827685 5.963164 4.870968 2.183496 3.502920 3.078686 4.870691 1.106253 2.808972 5.599445 4.170161 5.120922 7.005629 6.133846 3.723311 3.077119 5.058850 1.788409 0.000000 5.047655 4.782698 4.765628 5.070639 2.196667 2.728739 2.734771 4.219839 1.105331 3.518397 4.821536 4.175706 4.588979 6.337103 6.240578 2.433728 2.469664 4.782699 1.787585 1.789104 0.000000 4.115017 4.123038 5.059779 2.322961 2.200934 2.873663 2.843676 2.966421 3.520332 1.100816 3.879629 2.790341 3.748369 4.640629 4.863151 3.921293 3.873618 2.280147 3.852657 3.810166 4.374478 0.000000 5.444203 4.472352 6.078795 3.434223 2.168397 3.554003 3.136332 4.271492 2.779094 1.106505 5.121937 3.430119 4.664869 6.145389 5.369964 4.391683 3.841510 3.877049 3.147028 2.578091 3.795005 1.779171 0.000000 4.986398 5.436808 4.968179 4.016992 2.172819 3.160759 3.569807 3.567192 2.824387 1.106357 3.904945 4.149627 3.096488 4.906619 6.416585 3.900764 4.415036 3.286193 2.646581 3.182024 3.839329 1.798822 1.784677 0.000000 0.996278 4.723358 2.147468 4.269788 4.210000 2.692482 3.620584 1.983314 5.206579 5.092377 2.496629 3.998058 3.917912 3.087448 5.590732 2.632954 4.045035 2.845877 5.591428 6.141169 5.024607 4.854055 6.045416 5.470185 0.000000 4.155944 6.342643 2.668850 5.257812 2.979926 2.698146 4.076496 2.865428 3.293512 3.363160 2.186715 5.113285 1.102513 3.504500 7.526178 2.699939 4.704792 3.390574 2.781492 4.288897 3.659390 3.806588 4.328664 2.856565 4.128059 0.000000 4.646852 7.604097 2.803306 6.190286 4.565406 4.051959 5.519340 3.545900 5.067728 4.633394 2.186251 6.311904 1.106540 2.746954 8.625697 4.098954 6.251595 3.922972 4.507614 6.029565 5.436483 4.774186 5.652669 3.983711 4.580935 1.791515 0.000000 4.221050 6.469566 3.444114 4.798534 3.451817 3.318222 4.513466 2.844544 4.262473 3.085086 2.190629 5.092531 1.105089 2.862844 7.394586 3.820130 5.420255 2.787759 3.870673 5.063131 4.915460 3.105292 4.095143 2.441612 4.521850 1.792433 1.787024 0.000000 2.513791 6.433266 2.757665 5.025968 5.378088 4.163638 5.309784 2.703983 6.563218 5.597883 2.182810 5.389683 3.502212 1.102804 6.998579 4.458207 6.093116 2.904375 6.639233 7.500023 6.740052 5.078100 6.661329 5.637083 2.650584 4.344579 3.783803 3.837754 0.000000 3.890030 7.704247 2.737735 6.187554 5.774696 4.748748 6.147734 3.515219 6.715965 5.884579 2.196425 6.519541 2.832923 1.107919 8.434252 4.891601 6.936926 3.795186 6.490922 7.707648 6.956052 5.568325 6.981638 5.580619 3.823129 3.802659 2.579047 3.285116 1.803553 0.000000 3.475304 6.737031 3.452210 4.877673 5.049103 4.264719 5.406782 2.884522 6.250110 4.811769 2.191069 5.475131 2.780658 1.105141 7.302800 4.800590 6.364145 2.632232 6.158114 7.097282 6.700945 4.250845 5.850845 4.618128 3.869730 3.823113 3.032786 2.650983 1.788022 1.784427 0.000000 3.506636 7.190600 0.989379 6.330138 5.116753 3.883375 5.382495 3.255682 5.682339 5.814190 2.048913 6.184905 2.780064 2.569791 8.216365 3.480894 5.855551 4.130898 5.493861 6.778089 5.569832 5.843890 6.884875 5.623519 2.910337 3.097313 2.705383 3.794081 2.902818 2.400708 3.601343 0.000000 4.417996 2.129712 7.000544 2.693841 5.377248 5.046435 4.068025 4.964347 6.597412 5.641120 6.472527 2.717031 7.429722 6.850315 1.103028 5.761271 4.365505 4.598694 7.514201 6.772580 6.726217 5.008285 5.845946 6.653347 5.173196 7.540620 8.446720 7.286912 6.379270 7.936525 6.807253 7.888905 0.000000 5.645722 2.057461 8.014133 3.781525 5.812576 5.735511 4.419357 6.088346 6.719228 6.247405 7.643637 3.317722 8.470275 8.273166 1.099267 6.309311 4.319630 5.872046 7.760943 6.675146 6.719895 5.867270 6.207041 7.338098 6.253174 8.365292 9.536038 8.372087 7.876435 9.346435 8.304153 8.960265 1.817304 0.000000 5.486756 2.134326 7.817618 2.694689 5.179686 5.373508 4.105324 5.593089 6.261316 5.181106 7.124900 2.736900 7.767008 7.670146 1.103420 6.198936 4.394459 5.085503 7.207113 6.152335 6.560004 4.648373 5.046791 6.253622 6.289023 7.756643 8.844206 7.448745 7.421821 8.773905 7.477389 8.753131 1.796739 1.816921 0.000000 C11H20O4 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 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,10,13,14,15,6,7,8,12,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:9.3,13.1/rA:35OOOO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s6;s5;s5;s3s8;s2s4s7;s11;s11;s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s13;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8337020 0.3966673 0.3250818 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= 8515 NPrTT= 42570 LenC2= 7947 LenP2D= 26192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.723362570375 -730.853822168621 -0.130459598246 -730.940408469255 -0.086586300634 -730.209488189220 0.730920280035 -731.044391357755 -0.834903168535 -731.098784778921 -0.054393421166 -731.110539657797 -0.011754878876 -731.111363233986 -0.000823576189 -731.111402716402 -0.000039482416 -731.111408230966 -0.000005514565 -731.111546991403 -0.000138760436 -731.111547126049 -0.000000134646 -731.111547184554 -0.000000058505 -731.111547299769 -0.000000115215 -731.111547328010 -0.000000028241 -731.111547328348 -0.000000000338 -731.111547328399 -0.000000000051 -731.111547328397 0.000000000002 -731.111547328 18 7.275728384069e+02 -3.940715213436e+03 1.366309361856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123621. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.48D+02 5.99D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 2.86D+01 1.28D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 6.74D-02 3.23D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 3.65D-05 6.06D-04. 53 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 2.11D-09 4.72D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 9.77D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.472 7.570 130.853 2.811 0.674 114.174 225.894 14.639 201.600 7.609 -2.018 214.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.300S 2017-10-16T08:02:41.000+02:00 -18.79308 -18.76681 -18.74467 -18.73902 -10.01595 -9.96442 -9.94250 -9.93817 -9.92876 -9.91285 -9.90886 -9.89045 -9.88991 -9.88750 -9.88116 -0.99196 -0.93751 -0.91419 -0.90326 -0.79855 -0.71736 -0.67332 -0.65458 -0.62846 -0.62237 -0.61606 -0.56458 -0.52961 -0.49850 -0.47367 -0.45028 -0.43555 -0.43175 -0.41495 -0.40960 -0.39763 -0.39702 -0.38127 -0.37802 -0.36945 -0.36055 -0.35988 -0.35095 -0.34370 -0.33665 -0.33422 -0.32955 -0.32282 -0.31200 -0.30322 -0.29352 -0.28676 -0.26921 -0.24422 -0.24354 -0.23995 -0.22930 -0.21423 -0.20346 -0.03603 0.03008 0.05357 0.06729 0.08410 0.08997 0.09357 0.10081 0.10460 0.11170 0.11841 0.12277 0.12599 0.13868 0.14216 0.14754 0.15562 0.16062 0.16692 0.16821 0.17070 0.17685 0.18236 0.18602 0.18864 0.19760 0.20436 0.20896 0.21843 0.22189 0.22767 0.23980 0.24104 0.25079 0.25421 0.26903 0.27339 0.27984 0.29163 0.29866 0.30664 0.31626 0.32099 0.32908 0.33979 0.35280 0.36391 0.38114 0.38601 0.39212 0.40765 0.41379 0.43223 0.44596 0.45350 0.46034 0.47630 0.48638 0.49054 0.51427 0.52356 0.52511 0.53592 0.53812 0.55829 0.57813 0.59511 0.62989 0.63842 0.68408 0.70276 0.71863 0.74582 0.78405 0.78837 0.80372 0.84781 0.85730 0.86190 0.88151 0.88454 0.90285 0.91778 0.92884 0.94724 0.97409 0.98918 1.00207 1.00858 1.02690 1.05324 1.05574 1.06843 1.07517 1.08867 1.09648 1.10838 1.11618 1.12382 1.14010 1.15332 1.17167 1.19664 1.21396 1.23557 1.23904 1.28512 1.30006 1.32092 1.36291 1.37951 1.48481 1.67382 1.69619 1.76923 1.79786 22.37136 22.49955 22.51503 22.52912 22.62197 22.64127 22.64703 22.65133 22.66691 22.67615 22.69213 41.51094 41.51333 41.55079 41.59654 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 33 34 35 O O O O 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 H H -0.439511 -0.282671 -0.503654 -0.279290 0.320190 -0.227900 -0.380013 -0.165858 -0.735020 -0.765573 0.258269 0.286798 -0.726712 -0.736793 -0.508267 0.281483 0.264003 0.253589 0.214344 0.219600 0.219042 0.264152 0.212646 0.207931 0.345359 0.248286 0.201313 0.218753 0.261480 0.197691 0.220317 0.344886 0.246277 0.229566 0.235290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.094152 -0.282671 -0.158769 -0.279290 0.320190 0.053583 -0.116010 0.087730 -0.082034 -0.080844 0.258269 0.286798 -0.058361 -0.057304 0.202865 0.00000 8.80990085e-01 6.55521791e-01 -1.23523851e-01 1.54471990e+02 7.57031053e+00 1.30852749e+02 2.81062945e+00 6.74176874e-01 1.14174440e+02 -0.0006 0.0004 0.0006 5.0869 6.2321 12.6752 37.3626 54.6285 74.1887 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 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|A|A|A|A|A|A|A|A|A 37.3389 54.5653 74.1632 90.0780 104.0461 129.6518 148.5626 165.2841 183.8977 193.9898 194.9987 225.9265 241.3757 247.8742 260.4446 268.7585 285.4426 298.1652 307.1693 341.0329 352.1406 364.4520 383.6120 430.9589 464.5039 491.7131 512.4849 522.8833 570.3999 658.1202 693.6152 738.5077 759.7081 813.5758 834.9456 892.4887 895.1718 922.9536 925.2947 956.8057 960.5245 973.4865 988.6132 989.5258 1010.0096 1055.0397 1083.0637 1089.0217 1112.7331 1119.0191 1130.1326 1147.8181 1155.6674 1166.5246 1198.9386 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