Gaussian 09 GINC-KIMIK2078 CBGUSER 000285903 EM64L-G09RevD.01 28-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 152.1058 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15164.inp" -scrdir="/scratch/" chk=000285903.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 000285903 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 3 29 4 30 4 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 11 21 22 12 23 24 25 26 27 28 1.4445 0.9787 1.4445 0.9787 1.5713 1.5387 1.5393 1.5393 1.5387 1.534 1.1082 1.1049 1.5341 1.1094 1.1048 1.5341 1.1048 1.1093 1.534 1.105 1.1082 1.534 1.1114 1.1047 1.534 1.1065 1.1079 1.1079 1.1065 1.1047 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 13 3 3 3 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 4 5 6 5 6 6 3 7 8 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 110.5621 110.5573 108.1175 103.938 109.879 111.5617 110.6418 112.4124 108.1251 109.8737 103.9301 110.6408 111.566 112.4144 111.3133 108.9649 109.7403 109.2759 110.89 106.5205 111.3282 108.7811 109.997 109.5003 110.3141 106.8002 111.3301 109.9942 108.778 110.3115 109.5043 106.803 111.3162 109.7412 108.9646 110.887 109.2732 106.5226 111.9571 108.5252 110.0162 109.3625 110.325 106.4849 111.0718 109.6865 109.9705 109.8922 110.2235 105.8649 111.0741 109.9697 109.685 110.2257 109.8922 105.8625 111.9562 110.0156 108.5255 110.3251 109.3643 106.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 29 29 29 30 30 30 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 -75.9737 165.3666 44.8714 75.8792 -44.9664 -165.4567 -179.9949 -59.6278 66.3174 -66.3043 54.0627 -179.9921 59.6359 -179.9971 -54.0519 62.6264 -57.9551 -174.2358 -53.642 -174.2236 69.4958 -178.6011 60.8173 -55.4633 -63.9109 175.3395 58.6837 55.401 -65.3486 177.9957 -179.1368 60.1137 -56.5421 63.9148 -58.6759 -175.3316 -55.4027 -177.9935 65.3508 179.1287 56.538 -60.1177 -62.6437 174.2197 57.9362 53.6313 -69.5053 174.2112 178.594 55.4574 -60.8261 54.9212 -65.8826 177.9767 175.3196 54.5158 -61.6248 -67.5564 171.6398 55.4992 -56.7154 -178.3921 65.5722 63.611 -58.0657 -174.1014 -179.1274 59.1959 -56.8398 56.7073 -65.5841 178.3845 179.1152 56.8237 -59.2077 -63.619 174.0896 58.0582 -54.9191 -177.9738 65.8865 67.5594 -55.4952 -171.6349 -175.3173 61.628 -54.5117 -56.2658 65.877 -177.8218 64.0513 -173.8059 -57.5047 -179.1464 -57.0037 59.2975 56.2735 179.1528 -64.0446 177.83 -59.2907 57.5119 -65.8672 57.0121 173.8147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5739 LenP2D= 20313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.16D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00480 0.00489 0.00493 0.00560 0.00568 0.01103 0.01565 0.01704 0.02245 0.02423 0.03648 0.03717 0.03840 0.03868 0.04068 0.04350 0.04787 0.04808 0.04880 0.04921 0.05215 0.05261 0.05638 0.05693 0.05991 0.06511 0.06815 0.07398 0.07508 0.07860 0.07896 0.08102 0.08105 0.08110 0.08158 0.08184 0.08201 0.08365 0.08399 0.09119 0.10927 0.11252 0.12062 0.12070 0.13605 0.14353 0.14709 0.15570 0.16000 0.17287 0.19769 0.20060 0.20707 0.26545 0.26779 0.27409 0.27702 0.28306 0.28554 0.28850 0.28867 0.28895 0.30287 0.32454 0.32472 0.32635 0.32669 0.32748 0.32787 0.32826 0.32926 0.32975 0.32985 0.33026 0.33140 0.33162 0.33163 0.33287 0.33569 0.35808 0.38978 0.51645 0.53176 RFO step: Lambda=-1.82226288D-07. 1 2 3 0.00083767 0.00000250 0.00000000 0.00000229 0.00000009 0.00000009 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 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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81922 1.87161 2.81922 1.87161 2.97945 2.91663 2.92247 2.92247 2.91664 2.92307 2.08971 2.09563 2.92790 2.08977 2.09282 2.92790 2.09282 2.08977 2.92307 2.09563 2.08971 2.92441 2.08955 2.09203 2.92441 2.09085 2.10439 2.10439 2.09085 2.09203 2.08955 1.88919 1.88919 1.89781 1.82094 1.91977 1.93585 1.92482 1.96123 1.89781 1.91976 1.82095 1.92481 1.93586 1.96123 1.95517 1.88777 1.90127 1.92175 1.92783 1.86749 1.96177 1.88810 1.89869 1.89551 1.93317 1.88454 1.96176 1.89869 1.88810 1.93317 1.89551 1.88455 1.95517 1.90128 1.88777 1.92783 1.92175 1.86748 1.94630 1.89201 1.91875 1.90337 1.92610 1.87555 1.93907 1.91109 1.93068 1.92630 1.91458 1.83973 1.93907 1.93068 1.91109 1.91458 1.92630 1.83973 1.94630 1.91875 1.89201 1.92610 1.90337 1.87554 -1.37525 2.84131 0.73420 1.37530 -0.73413 -2.84125 -3.14156 -1.03524 1.14893 -1.14889 0.95743 -3.14158 1.03529 -3.14158 -0.95740 1.07432 -1.04682 -3.07079 -0.96612 -3.08727 1.17195 -3.12965 1.03239 -0.99158 -1.12953 3.06090 1.01792 0.96360 -1.12915 3.11105 3.13325 1.04050 -1.00249 1.12950 -1.01795 -3.06094 -0.96362 -3.11107 1.12913 -3.13328 1.00246 -1.04052 -1.07435 3.07076 1.04679 0.96610 -1.17197 3.08724 3.12963 0.99155 -1.03242 0.96387 -1.13170 3.10599 3.06537 0.96980 -1.07570 -1.15903 3.02859 0.98309 -0.96348 -3.09570 1.16733 1.12497 -1.00726 -3.02741 -3.09146 1.05951 -0.96065 0.96348 -1.16733 3.09571 3.09145 0.96065 -1.05950 -1.12496 3.02741 1.00726 -0.96387 -3.10599 1.13170 1.15904 -0.98308 -3.02858 -3.06537 1.07570 -0.96980 -0.94638 1.19375 -3.06975 1.14248 -3.00057 -0.98089 -3.08429 -0.94415 1.07553 0.94639 3.08430 -1.14247 3.06976 -1.07552 0.98090 -1.19375 0.94416 3.00058 -0.00013 0.00007 -0.00013 0.00007 0.00010 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00066 0.00009 -0.00066 0.00010 0.00059 0.00016 0.00023 0.00023 0.00016 0.00004 -0.00003 -0.00006 0.00003 -0.00007 0.00006 0.00004 0.00006 -0.00007 0.00004 -0.00006 -0.00003 0.00006 -0.00002 0.00002 0.00006 -0.00001 0.00012 0.00012 -0.00001 0.00002 -0.00002 -0.00009 -0.00009 0.00018 0.00029 0.00026 -0.00029 -0.00026 -0.00013 0.00018 0.00026 0.00029 -0.00026 -0.00029 -0.00013 -0.00019 0.00011 -0.00034 0.00006 0.00004 0.00034 0.00000 -0.00029 0.00011 -0.00006 0.00006 0.00017 0.00000 0.00011 -0.00029 0.00006 -0.00006 0.00017 -0.00019 -0.00033 0.00011 0.00004 0.00006 0.00034 -0.00004 0.00007 -0.00006 -0.00005 -0.00001 0.00010 0.00000 -0.00004 0.00017 0.00012 -0.00014 -0.00011 0.00000 0.00017 -0.00004 -0.00014 0.00012 -0.00011 -0.00004 -0.00006 0.00007 0.00000 -0.00005 0.00010 -0.00427 -0.00416 -0.00431 0.00434 0.00439 0.00424 0.00001 0.00028 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0.00063 0.00033 0.00040 0.00039 0.00026 0.00033 0.00031 0.00025 0.00020 -0.00002 0.00037 0.00032 0.00010 0.00028 0.00023 0.00001 0.00012 0.00028 0.00020 0.00000 0.00016 0.00008 0.00009 0.00025 0.00017 -0.00013 -0.00022 -0.00030 -0.00009 -0.00018 -0.00025 -0.00001 -0.00010 -0.00018 -0.00025 0.00002 -0.00020 -0.00029 -0.00002 -0.00024 -0.00037 -0.00010 -0.00032 0.00003 0.00022 0.00023 0.00008 0.00027 0.00028 0.00028 0.00046 0.00048 -0.00005 -0.00029 -0.00010 -0.00025 -0.00049 -0.00030 -0.00023 -0.00047 -0.00028 -0.00055 0.00013 -0.00055 0.00013 0.00053 -0.00001 0.00019 0.00020 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00007 0.00001 0.00005 0.00001 -0.00007 0.00004 -0.00002 -0.00002 0.00012 -0.00001 -0.00003 0.00012 0.00001 0.00010 0.00010 0.00001 -0.00003 -0.00001 -0.00014 -0.00015 -0.00010 0.00052 0.00039 -0.00036 -0.00029 -0.00011 -0.00010 0.00041 0.00051 -0.00028 -0.00037 -0.00011 -0.00014 0.00020 -0.00035 0.00003 -0.00003 0.00031 0.00009 -0.00036 0.00012 -0.00019 -0.00001 0.00035 0.00011 0.00013 -0.00036 -0.00001 -0.00020 0.00034 -0.00015 -0.00035 0.00020 -0.00003 0.00003 0.00032 -0.00019 0.00015 -0.00012 0.00002 -0.00011 0.00027 -0.00001 -0.00016 0.00032 0.00006 -0.00015 -0.00006 -0.00001 0.00032 -0.00016 -0.00014 0.00005 -0.00007 -0.00019 -0.00011 0.00015 -0.00010 0.00001 0.00027 -0.00524 -0.00506 -0.00542 0.00534 0.00549 0.00512 -0.00007 0.00020 -0.00041 0.00031 0.00058 -0.00003 -0.00030 -0.00003 -0.00065 -0.00102 -0.00111 -0.00140 -0.00103 -0.00111 -0.00141 -0.00029 -0.00038 -0.00067 0.00020 0.00062 0.00033 0.00014 0.00056 0.00028 -0.00063 -0.00021 -0.00049 -0.00013 -0.00027 -0.00055 -0.00009 -0.00023 -0.00051 0.00069 0.00054 0.00026 0.00109 0.00147 0.00117 0.00107 0.00145 0.00116 0.00035 0.00073 0.00043 0.00077 0.00077 0.00043 0.00095 0.00095 0.00060 0.00134 0.00134 0.00099 0.00011 0.00015 0.00014 -0.00041 -0.00037 -0.00038 -0.00011 -0.00007 -0.00008 -0.00012 -0.00015 -0.00016 0.00011 0.00008 0.00007 0.00040 0.00036 0.00035 -0.00077 -0.00043 -0.00078 -0.00135 -0.00100 -0.00135 -0.00095 -0.00061 -0.00095 -0.00008 0.00023 0.00009 0.00000 0.00030 0.00017 0.00028 0.00058 0.00045 0.00006 -0.00029 -0.00001 -0.00010 -0.00046 -0.00018 -0.00023 -0.00058 -0.00031 2.81867 1.87174 2.81867 1.87173 2.97998 2.91662 2.92267 2.92267 2.91662 2.92310 2.08969 2.09561 2.92795 2.08970 2.09283 2.92795 2.09283 2.08970 2.92310 2.09562 2.08969 2.92453 2.08954 2.09200 2.92453 2.09086 2.10449 2.10449 2.09086 2.09200 2.08954 1.88905 1.88905 1.89772 1.82147 1.92016 1.93550 1.92453 1.96112 1.89771 1.92017 1.82146 1.92454 1.93549 1.96112 1.95503 1.88797 1.90092 1.92178 1.92780 1.86780 1.96186 1.88774 1.89881 1.89532 1.93316 1.88489 1.96187 1.89882 1.88774 1.93316 1.89531 1.88489 1.95502 1.90092 1.88797 1.92780 1.92178 1.86780 1.94611 1.89216 1.91863 1.90339 1.92599 1.87582 1.93906 1.91093 1.93100 1.92635 1.91443 1.83967 1.93906 1.93100 1.91093 1.91443 1.92635 1.83966 1.94611 1.91863 1.89216 1.92599 1.90339 1.87581 -1.38049 2.83626 0.72877 1.38064 -0.72865 -2.83613 3.14156 -1.03504 1.14852 -1.14857 0.95802 3.14157 1.03498 3.14157 -0.95805 1.07330 -1.04792 -3.07219 -0.96715 -3.08838 1.17054 -3.12995 1.03201 -0.99225 -1.12934 3.06152 1.01825 0.96374 -1.12859 3.11133 3.13262 1.04029 -1.00298 1.12937 -1.01822 -3.06149 -0.96371 -3.11131 1.12862 -3.13258 1.00300 -1.04026 -1.07326 3.07223 1.04796 0.96718 -1.17052 3.08840 3.12998 0.99228 -1.03199 0.96464 -1.13093 3.10641 3.06632 0.97075 -1.07509 -1.15769 3.02993 0.98409 -0.96337 -3.09555 1.16747 1.12456 -1.00763 -3.02779 -3.09157 1.05944 -0.96073 0.96336 -1.16748 3.09554 3.09157 0.96073 -1.05944 -1.12457 3.02778 1.00762 -0.96464 -3.10642 1.13092 1.15769 -0.98409 -3.02993 -3.06632 1.07509 -0.97075 -0.94646 1.19398 -3.06966 1.14248 -3.00026 -0.98072 -3.08401 -0.94357 1.07597 0.94645 3.08401 -1.14248 3.06966 -1.07597 0.98072 -1.19398 0.94357 3.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000021 0.006437 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.395948e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 3 29 4 30 4 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 11 21 22 12 23 24 25 26 27 28 1.4919 0.9904 1.4919 0.9904 1.5767 1.5434 1.5465 1.5465 1.5434 1.5468 1.1058 1.109 1.5494 1.1059 1.1075 1.5494 1.1075 1.1059 1.5468 1.109 1.1058 1.5475 1.1057 1.1071 1.5475 1.1064 1.1136 1.1136 1.1064 1.1071 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 13 3 3 3 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 4 5 6 5 6 6 3 7 8 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 108.2427 108.2428 108.7367 104.3324 109.9947 110.9162 110.2842 112.3702 108.7367 109.9941 104.3328 110.2837 110.9167 112.3703 112.0228 108.1614 108.9348 110.1081 110.4566 106.9992 112.401 108.1803 108.7869 108.6048 110.7625 107.9764 112.4007 108.7869 108.1804 110.7625 108.605 107.9765 112.0229 108.9352 108.1614 110.4565 110.108 106.9989 111.5147 108.4043 109.9361 109.0552 110.3573 107.4608 111.1006 109.4974 110.6198 110.3686 109.6973 105.4089 111.1006 110.6198 109.4973 109.6972 110.3688 105.4088 111.5147 109.9361 108.4043 110.3573 109.0552 107.4608 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 29 29 29 30 30 30 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 -78.7962 162.7953 42.0664 78.7988 -42.0628 -162.7919 180.0018 -59.3149 65.8291 -65.8263 54.857 180.001 59.3176 180.0008 -54.8551 61.5543 -59.9783 -175.9434 -55.3548 -176.8873 67.1476 -179.3159 59.1516 -56.8135 -64.7174 175.3769 58.3225 55.2104 -64.6954 178.2502 179.5219 59.6162 -57.4382 64.7154 -58.3242 -175.3788 -55.2116 -178.2513 64.6942 -179.5235 57.4368 -59.6177 -61.5559 175.9414 59.9765 55.3536 -67.1491 176.886 179.3145 56.8118 -59.1531 55.2256 -64.8416 177.96 175.6327 55.5655 -61.6329 -66.4073 173.5256 56.3272 -55.2033 -177.3707 66.8831 64.4558 -57.7116 -173.4578 -177.1274 60.7052 -55.041 55.2034 -66.8829 177.371 177.1273 55.0411 -60.7051 -64.4557 173.458 57.7119 -55.2256 -177.96 64.8417 66.4078 -56.3266 -173.5249 -175.6326 61.633 -55.5653 -54.2238 68.3971 -175.8839 65.4591 -171.9199 -56.201 -176.7167 -54.0958 61.6231 54.2243 176.7172 -65.4587 175.8844 -61.6227 56.2014 -68.3966 54.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693084 0.000000 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6.350962 2.538713 2.511641 4.885683 4.898838 4.366329 3.830640 5.702692 6.045610 1.784053 0.000000 4.050487 4.236596 3.521604 3.998841 4.745553 2.183823 5.486094 3.517653 6.058145 1.106430 6.350107 2.193387 4.896613 4.870360 2.485562 2.538725 6.047318 5.684833 3.880743 4.355384 6.269853 6.917035 0.000000 2.787786 4.304711 2.892393 3.460295 4.310623 2.203610 4.685885 2.874008 5.353753 1.113594 5.679356 2.190121 4.451933 4.820030 3.101501 2.523886 5.347170 4.563241 2.737721 3.882500 5.282403 6.329883 1.766080 0.000000 4.304680 2.787739 3.460296 2.892385 2.874009 4.685905 2.203610 4.310611 2.190119 5.679363 1.113595 5.353747 3.882500 2.737719 4.563277 5.347195 2.523886 3.101503 4.820025 4.451911 3.094737 2.495387 6.567125 6.180070 0.000000 4.236545 4.050453 3.998834 3.521598 3.517653 5.486096 2.183823 4.745554 2.193389 6.350104 1.106431 6.058146 4.355386 3.880742 5.684852 6.047317 2.538724 2.485566 4.870365 4.896619 2.494571 2.549860 7.368779 6.567112 1.766080 0.000000 4.387023 3.893259 4.008608 3.517347 5.491483 3.516334 4.748680 2.187692 6.350967 2.193712 6.064972 1.107057 6.045612 5.702659 3.830635 4.366329 4.898833 4.885688 2.511636 2.538711 6.511490 7.375323 2.549855 2.495392 6.329874 6.917035 0.000000 4.367308 2.552793 3.410545 2.827654 4.629663 2.830109 4.253458 2.166869 5.614661 2.175968 5.296060 1.105743 5.296559 4.522642 2.641219 3.844357 4.412622 4.770170 3.092106 2.475395 6.063748 6.511469 2.494572 3.094739 5.282397 6.269857 1.784053 0.000000 0.990413 4.124343 2.032650 2.810144 3.252388 2.529702 3.478939 2.820006 3.861216 2.565602 4.312987 3.199899 3.415335 4.124663 3.579842 2.774444 4.353579 3.052251 2.324666 3.862396 3.511016 4.875932 3.545932 2.016978 5.080754 5.036006 3.769452 4.104021 0.000000 4.124340 0.990413 2.810167 2.032652 2.819992 3.479016 2.529670 3.252390 3.199854 4.313052 2.565543 3.861255 3.862386 2.324643 3.052360 4.353659 2.774413 3.579813 4.124663 3.415311 4.103983 3.769394 5.036087 5.080802 2.016907 3.545868 4.875964 3.511066 4.644507 0.000000 1.5179896 0.8470783 0.7127012 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5733 LenP2D= 20260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.280032978126 -541.355566644630 -0.075533666504 -541.593178900527 -0.237612255897 -541.597537115291 -0.004358214764 -541.600723417460 -0.003186302169 -541.600790994050 -0.000067576590 -541.600801702609 -0.000010708559 -541.600909317819 -0.000107615210 -541.600909473755 -0.000000155936 -541.600909476270 -0.000000002515 -541.600909498660 -0.000000022389 -541.600909499060 -0.000000000400 -541.600909499138 -0.000000000078 -541.600909499126 0.000000000012 -541.600909499 14 5.391976628758e+02 -2.916316708208e+03 1.008931778501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27047008e-04 9.70966288e-04 1.19716695e-04 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 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 1 1 1 1 -0.010414630 0.010500171 -0.021262619 0.010419204 -0.010493113 0.021254602 0.000880146 -0.000026369 0.008440137 -0.000877285 0.000016429 -0.008407506 0.000121531 0.003335421 0.002401797 -0.000702244 0.001129104 0.009318598 0.000691470 -0.001133550 -0.009311458 -0.000104741 -0.003336805 -0.002449268 -0.006988199 0.005394027 -0.004370010 0.006335144 0.002320178 0.003612909 -0.006333903 -0.002326755 -0.003618434 0.006988783 -0.005391520 0.004356586 0.002564039 -0.001573350 -0.000137466 0.000097120 -0.001374620 0.002414765 0.000635562 -0.000986613 -0.002291756 -0.002364301 0.001730180 -0.001607222 0.002363267 -0.001727477 0.001603774 -0.000644305 0.000988898 0.002274739 -0.000100918 0.001370380 -0.002389651 -0.002567663 0.001571064 0.000134144 0.000891249 -0.001811028 0.002832073 -0.001335826 0.000550851 0.001451121 0.000141877 0.000774891 -0.000894748 0.001912756 0.000594695 -0.003346815 -0.001907137 -0.000594732 0.003349021 -0.000136021 -0.000768315 0.000895477 0.001336485 -0.000550843 -0.001452556 -0.000889521 0.001810060 -0.002815298 0.008330503 -0.001454370 -0.003322875 -0.008342445 0.001463114 0.003337941 0.021262619 0.005063039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.605138412055 -541.605176208557 -0.000037796502 -541.605176055771 0.000000152786 -541.605176707322 -0.000000651552 -541.605176760436 -0.000000053114 -541.605176762765 -0.000000002329 -541.605176762846 -0.000000000081 -541.605176762844 0.000000000001 -541.605176763 8 5.388042417819e+02 -2.900432012836e+03 1.001251179981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.750784 -18.750783 -9.947162 -9.947106 -9.894172 -9.894170 -9.887285 -9.887275 -9.886090 -9.886080 -9.884966 -9.884963 -0.925712 -0.912936 -0.745723 -0.722826 -0.687434 -0.656094 -0.639923 -0.566894 -0.546016 -0.533443 -0.493604 -0.491716 -0.456455 -0.429680 -0.411165 -0.408764 -0.386499 -0.373705 -0.367888 -0.360399 -0.346321 -0.332934 -0.329534 -0.315853 -0.313046 -0.310186 -0.287240 -0.286369 -0.282289 -0.271486 -0.268917 -0.261464 -0.241519 -0.235643 -0.194598 0.036815 0.044460 0.083744 0.101933 0.102563 0.114668 0.116902 0.120018 0.123684 0.137447 0.141345 0.151239 0.153401 0.153885 0.169125 0.177688 0.181568 0.191019 0.197484 0.200690 0.203177 0.214483 0.221975 0.222818 0.226646 0.229474 0.243081 0.250908 0.251289 0.259933 0.270482 0.283866 0.284248 0.303716 0.307832 0.343717 0.355139 0.356735 0.369038 0.369778 0.380348 0.393056 0.400172 0.438824 0.439329 0.448604 0.454432 0.463462 0.473083 0.491288 0.513862 0.521304 0.536626 0.548155 0.571204 0.592996 0.625055 0.649872 0.689550 0.696155 0.708092 0.799300 0.807688 0.839276 0.845290 0.871719 0.883754 0.931970 0.944849 0.947507 0.975938 0.994928 1.000041 1.010320 1.020247 1.062391 1.086473 1.097123 1.104870 1.114637 1.137163 1.148132 1.177756 1.183003 1.196417 1.200436 1.201573 1.210031 1.246127 1.286901 1.363034 1.403882 1.444172 1.446979 1.478443 1.780892 1.798775 22.444304 22.580393 22.599744 22.607879 22.642998 22.672955 22.683610 22.698386 22.704386 22.708898 41.578147 41.578416 29.117558 29.117639 15.960749 15.959028 15.958148 15.958406 15.955742 15.956822 15.955776 15.956782 15.957912 15.958175 2.389115 2.567305 1.575634 1.310997 1.444927 1.533456 1.444628 1.419546 1.439375 1.380693 1.313800 1.553221 1.416830 1.086993 1.075719 1.135901 1.079880 1.137833 1.103725 1.393770 1.299544 1.452841 1.309176 1.158455 1.235406 1.299015 1.521009 1.347061 1.349244 1.772781 1.526247 1.438025 1.613683 2.232647 2.230900 1.348629 1.675160 1.713719 1.164573 1.138566 1.145893 1.037229 1.354029 1.090744 1.613202 1.099251 1.183598 1.126862 1.279147 1.665409 1.551494 1.109316 1.468848 1.267602 1.285547 1.291609 1.323070 1.243850 1.420544 1.153630 1.494784 1.149088 2.049605 1.485697 1.399719 1.747315 1.354616 1.605747 1.635257 1.248035 1.992401 1.990810 2.098355 1.466364 1.371165 1.351135 2.922855 1.830144 2.442570 2.564919 1.683777 2.122193 2.174236 2.480482 2.432209 2.083527 2.571309 2.099697 1.788064 2.112379 2.071359 1.726563 2.056597 2.206295 2.245662 2.126655 2.536475 2.278879 2.600634 2.604779 2.833998 2.651973 3.038205 2.911172 3.010297 2.962203 3.126988 3.083865 2.855607 3.082462 2.971913 2.727168 2.755110 2.653111 2.860576 2.770363 2.636027 2.854543 2.736326 2.737422 2.614436 2.807932 2.697087 2.869552 2.989690 2.944062 2.759914 2.927354 3.082944 3.112260 5.164808 5.162132 57.422571 57.419759 57.413296 57.414116 57.410519 57.357317 57.370377 57.398080 57.397502 57.388428 105.846032 105.842983 5.388042417819D+02 PT1208.400S 2018-03-28T11:29:01.000+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 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 H H H H -0.462048 -0.462002 0.290163 0.290126 -0.528349 -0.487258 -0.487125 -0.528324 -0.403060 -0.439635 -0.439702 -0.403061 0.225804 0.211514 0.220020 0.215362 0.215334 0.220040 0.211533 0.225804 0.230623 0.202954 0.221009 0.177806 0.177861 0.220999 0.202962 0.230631 0.325019 0.325002 0.00000 -9.89417 -9.88728 -9.88727 -9.88609 -9.88608 -9.88497 -9.88496 -0.92571 -0.91294 -0.74572 -0.72283 -0.68743 -0.65609 -0.63992 -0.56689 -0.54602 -0.53344 -0.49360 -0.49172 -0.45645 -0.42968 -0.41116 -0.40876 -0.38650 -0.37371 -0.36789 -0.36040 -0.34632 -0.33293 -0.32953 -0.31585 -0.31305 -0.31019 -0.28724 -0.28637 -0.28229 -0.27149 -0.26892 -0.26146 -0.24152 -0.23564 -0.19460 0.03682 0.04446 0.08374 0.10193 0.10256 0.11467 0.11690 0.12002 0.12368 0.13745 0.14135 0.15124 0.15340 0.15389 0.16913 0.17769 0.18157 0.19102 0.19748 0.20069 0.20318 0.21448 0.22197 0.22282 0.22665 0.22947 0.24308 0.25091 0.25129 0.25993 0.27048 0.28387 0.28425 0.30372 0.30783 0.34372 0.35514 0.35673 0.36904 0.36978 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-0.02686 0.01514 -0.03838 0.02198 0.01393 0.00222 0.00378 -0.03239 0.02740 -0.01495 -0.01309 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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0.93816 1.10547 1.31332 1.01456 0.33861 0.52738 0.30174 1.13236 0.85940 0.94218 0.93816 1.10546 1.31332 1.01456 0.33860 0.52738 0.30175 1.17453 0.81382 0.73811 0.52643 0.91112 0.87503 0.70113 0.01840 0.00675 -0.04632 1.17453 0.81382 0.73811 0.52643 0.91112 0.87503 0.70113 0.01839 0.00675 -0.04632 1.17427 0.81413 0.72240 0.64323 0.85806 0.91333 0.89740 0.06046 0.21767 0.20453 1.17427 0.81415 0.72024 0.64541 0.85243 0.90780 0.91099 0.06120 0.19174 0.19983 1.17427 0.81415 0.72024 0.64541 0.85243 0.90780 0.91100 0.06120 0.19174 0.19984 1.17427 0.81413 0.72240 0.64323 0.85806 0.91333 0.89740 0.06046 0.21767 0.20453 1.17428 0.81425 0.72159 0.63011 0.87918 0.85553 0.92435 0.13432 0.07800 0.19127 1.17430 0.81423 0.72130 0.63079 0.88670 0.86967 0.89448 0.16236 0.08736 0.19463 1.17430 0.81423 0.72130 0.63079 0.88670 0.86967 0.89448 0.16236 0.08736 0.19463 1.17428 0.81425 0.72159 0.63011 0.87918 0.85553 0.92435 0.13432 0.07800 0.19127 0.51255 0.26542 0.51329 0.28137 0.50970 0.26850 0.51240 0.27546 0.51240 0.27546 0.50970 0.26850 0.51329 0.28137 0.51255 0.26542 0.51102 0.25753 0.51524 0.28372 0.51439 0.26580 0.51591 0.30770 0.51591 0.30770 0.51439 0.26580 0.51524 0.28372 0.51102 0.25753 0.48943 0.18614 0.48943 0.18614 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 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 H H H H -0.473170 -0.473171 0.281015 0.281014 -0.505493 -0.478058 -0.478060 -0.505491 -0.402861 -0.435830 -0.435834 -0.402862 0.222028 0.205334 0.221794 0.212140 0.212139 0.221795 0.205332 0.222029 0.231443 0.201040 0.219812 0.176386 0.176385 0.219812 0.201040 0.231442 0.324426 0.324426 0.00000 4.15714899e-06 -2.16710718e-05 -2.95874121e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 -0.0001 0.0001 -70.4454 -76.6972 -74.4699 3.2630 -5.0374 3.3297 3.4254 -2.8264 -0.5990 3.2630 -5.0374 3.3297 -0.0661 0.4313 -0.3018 -0.0362 0.1339 -0.0977 -0.0368 0.1487 -0.1156 0.0150 -1456.4323 -688.1221 -343.8059 1.1796 8.9793 1.4340 5.7732 -17.8350 -9.8665 -356.9531 -295.4638 -186.9206 -1.7727 -6.7412 14.0919 0 -541.6051768 5.471E-9 5.403E-5 2.546709,-2.1013412,-0.4453679,2.4259302,-3.745202,2.4755394 C01 [X(C10H18O2)] 0.0000042 -0.0000217 -0.0000296 @ -0.000100631 -0.000043719 0.000123687 0.000103202 0.000043623 -0.000123407 -0.000027264 0.000174162 -0.000169400 0.000027310 -0.000174079 0.000169787 0.000015703 0.000012000 0.000016016 0.000032935 0.000055189 0.000095757 -0.000033545 -0.000056196 -0.000096632 -0.000016101 -0.000011768 -0.000014899 -0.000041301 0.000083509 -0.000064273 -0.000012593 0.000036941 -0.000005983 0.000012098 -0.000037168 0.000005456 0.000040983 -0.000083297 0.000063849 -0.000006436 -0.000005582 0.000009489 0.000017058 -0.000030849 0.000003543 -0.000003922 -0.000051034 -0.000019748 0.000010994 -0.000011749 -0.000020211 -0.000011277 0.000011738 0.000020148 0.000003468 0.000050850 0.000019978 -0.000017392 0.000031689 -0.000003707 0.000006098 0.000005534 -0.000009354 0.000013798 -0.000015622 0.000000572 0.000025152 -0.000012822 0.000024427 -0.000007045 -0.000000649 0.000023058 0.000021028 -0.000006353 -0.000005400 -0.000021342 0.000006098 0.000005246 0.000007223 0.000000937 -0.000022798 -0.000025150 0.000012790 -0.000024360 -0.000013813 0.000015593 -0.000000212 0.000086744 -0.000001373 0.000007588 -0.000085982 0.000001610 -0.000008218 152.1058 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000285903 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15712.inp" -scrdir="/scratch/" chk=000285903-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 000285903 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000070 0.029738 0.005844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.135483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.7714123541 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.796153 0.000000 1.491868 2.494522 0.000000 2.494523 1.491868 1.576658 0.000000 2.397455 3.033505 1.543415 2.570110 0.000000 2.489006 2.954191 1.546506 2.562839 2.567230 0.000000 2.954153 2.488997 2.562830 1.546503 2.978403 3.928580 0.000000 3.033547 2.397465 2.570121 1.543419 3.935659 2.978408 2.567232 0.000000 2.895637 3.630846 2.562265 3.006712 1.546819 3.944324 2.553781 4.440127 0.000000 3.051067 3.506453 2.572646 3.003835 3.949686 1.549378 4.440141 2.557980 5.134819 0.000000 3.506413 3.051030 3.003830 2.572640 2.557980 4.440147 1.549378 3.949686 1.547529 5.366298 0.000000 3.630889 2.895672 3.006717 2.562271 4.440117 2.553780 3.944327 1.546820 5.359595 1.547528 5.134819 0.000000 2.601813 4.028968 2.160777 3.517203 1.105826 2.782479 3.971324 4.724264 2.188977 4.223771 3.514985 5.036641 0.000000 3.373272 2.730812 2.173183 2.855037 1.108962 2.777161 3.411063 4.259803 2.195786 4.220790 2.866114 4.601319 1.780364 0.000000 3.431273 2.603445 2.163749 2.811972 2.787334 1.105859 4.223748 3.364740 4.216928 2.171813 4.585619 2.815340 3.121852 2.538122 0.000000 2.710145 3.965647 2.172861 3.519567 2.780024 1.107470 4.728221 3.985215 4.223700 2.200820 5.041897 3.519758 2.536296 3.082001 1.790353 0.000000 3.965613 2.710147 3.519561 2.172859 3.985211 4.728228 1.107471 2.780015 3.519759 5.041891 2.200820 4.223703 5.022917 4.242425 4.899646 5.633068 0.000000 2.603390 3.431268 2.811952 2.163748 3.364732 4.223728 1.105859 2.787348 2.815343 4.585599 2.171816 4.216931 4.170934 4.066325 4.763615 4.899614 1.790355 0.000000 2.730883 3.373281 2.855067 2.173190 4.259832 3.411078 2.777156 1.108962 4.601353 2.866118 4.220797 2.195785 4.925287 4.823098 4.066340 4.242441 3.081968 2.538132 0.000000 4.029007 2.601809 3.517209 2.160779 4.724255 3.971325 2.782493 1.105826 5.036648 3.514983 4.223771 2.188976 5.620814 4.925241 4.170937 5.022918 2.536299 3.121892 1.780361 0.000000 2.552753 4.367279 2.827647 3.410549 2.166869 4.253447 2.830114 4.629690 1.105743 5.296061 2.175968 5.614672 2.475397 3.092107 4.770159 4.412602 3.844361 2.641227 4.522696 5.296591 0.000000 3.893230 4.386968 3.517343 4.008600 2.187693 4.748680 3.516335 5.491487 1.107057 6.064974 2.193712 6.350962 2.538713 2.511641 4.885683 4.898838 4.366329 3.830640 5.702692 6.045610 1.784054 0.000000 4.050487 4.236595 3.521603 3.998841 4.745552 2.183823 5.486093 3.517652 6.058144 1.106430 6.350107 2.193387 4.896613 4.870360 2.485561 2.538725 6.047318 5.684833 3.880742 4.355383 6.269853 6.917035 0.000000 2.787785 4.304711 2.892393 3.460295 4.310623 2.203610 4.685885 2.874007 5.353752 1.113594 5.679356 2.190121 4.451933 4.820030 3.101500 2.523885 5.347170 4.563241 2.737721 3.882499 5.282402 6.329883 1.766080 0.000000 4.304680 2.787739 3.460296 2.892384 2.874008 4.685904 2.203610 4.310611 2.190119 5.679362 1.113593 5.353747 3.882499 2.737718 4.563276 5.347194 2.523886 3.101503 4.820024 4.451910 3.094737 2.495387 6.567124 6.180070 0.000000 4.236546 4.050454 3.998834 3.521598 3.517653 5.486097 2.183823 4.745554 2.193390 6.350104 1.106431 6.058146 4.355386 3.880742 5.684852 6.047317 2.538725 2.485566 4.870365 4.896620 2.494571 2.549860 7.368779 6.567113 1.766080 0.000000 4.387023 3.893259 4.008608 3.517347 5.491482 3.516334 4.748680 2.187692 6.350967 2.193712 6.064973 1.107056 6.045612 5.702659 3.830634 4.366329 4.898833 4.885689 2.511635 2.538711 6.511489 7.375323 2.549854 2.495392 6.329873 6.917036 0.000000 4.367308 2.552793 3.410545 2.827654 4.629662 2.830109 4.253458 2.166869 5.614660 2.175967 5.296060 1.105743 5.296559 4.522642 2.641219 3.844356 4.412622 4.770170 3.092105 2.475394 6.063747 6.511469 2.494571 3.094739 5.282396 6.269857 1.784053 0.000000 0.990412 4.124342 2.032650 2.810143 3.252387 2.529702 3.478938 2.820005 3.861215 2.565602 4.312987 3.199899 3.415335 4.124663 3.579841 2.774444 4.353579 3.052251 2.324666 3.862395 3.511016 4.875932 3.545932 2.016978 5.080752 5.036007 3.769451 4.104020 0.000000 4.124340 0.990413 2.810167 2.032652 2.819992 3.479015 2.529671 3.252390 3.199854 4.313051 2.565543 3.861256 3.862386 2.324642 3.052359 4.353658 2.774413 3.579813 4.124663 3.415311 4.103983 3.769394 5.036086 5.080801 2.016907 3.545868 4.875964 3.511065 4.644506 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5179896 0.8470782 0.7127012 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= 5886 NPrTT= 29226 LenC2= 5733 LenP2D= 20260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.295793599274 -541.366850397072 -0.071056797798 -541.594759419769 -0.227909022698 -541.600446217771 -0.005686798002 -541.604708566861 -0.004262349090 -541.604788951780 -0.000080384919 -541.604800254841 -0.000011303062 -541.605215391975 -0.000415137134 -541.605215888232 -0.000000496257 -541.605215889809 -0.000000001576 -541.605215922824 -0.000000033015 -541.605215923511 -0.000000000687 -541.605215923639 -0.000000000128 -541.605215923648 -0.000000000009 -541.605215924 14 5.388038938647e+02 -2.900431653957e+03 1.001251131814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.64D+01 2.62D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.97D+00 2.44D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 6.78D-03 1.01D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.78D-06 1.22D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 8.56D-11 1.04D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 4.58D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.518 -0.028 102.411 1.116 2.296 96.449 175.018 1.991 162.871 0.307 -6.178 179.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1379.100S 2018-03-28T11:34:54.000+02:00 -18.75080 -18.75080 -9.94717 -9.94711 -9.89417 -9.89417 -9.88729 -9.88728 -9.88609 -9.88608 -9.88496 -9.88496 -0.92572 -0.91294 -0.74572 -0.72282 -0.68743 -0.65609 -0.63992 -0.56689 -0.54602 -0.53344 -0.49360 -0.49172 -0.45646 -0.42968 -0.41117 -0.40876 -0.38650 -0.37371 -0.36789 -0.36040 -0.34632 -0.33294 -0.32953 -0.31585 -0.31304 -0.31018 -0.28724 -0.28637 -0.28229 -0.27149 -0.26892 -0.26146 -0.24152 -0.23565 -0.19460 0.03681 0.04445 0.08373 0.10193 0.10256 0.11467 0.11690 0.12002 0.12368 0.13744 0.14135 0.15124 0.15340 0.15388 0.16912 0.17769 0.18157 0.19102 0.19749 0.20069 0.20318 0.21448 0.22198 0.22282 0.22665 0.22947 0.24308 0.25091 0.25129 0.25993 0.27048 0.28387 0.28425 0.30371 0.30783 0.34371 0.35513 0.35673 0.36901 0.36977 0.38031 0.39304 0.40016 0.43880 0.43933 0.44860 0.45442 0.46344 0.47308 0.49127 0.51384 0.52131 0.53661 0.54808 0.57117 0.59297 0.62506 0.64986 0.68949 0.69614 0.70805 0.79930 0.80767 0.83926 0.84529 0.87171 0.88376 0.93197 0.94485 0.94750 0.97593 0.99493 1.00002 1.01032 1.02025 1.06240 1.08646 1.09710 1.10486 1.11465 1.13716 1.14813 1.17775 1.18300 1.19641 1.20044 1.20157 1.21003 1.24611 1.28689 1.36303 1.40388 1.44418 1.44698 1.47844 1.78090 1.79878 22.44430 22.58039 22.59974 22.60788 22.64300 22.67295 22.68361 22.69838 22.70438 22.70889 41.57813 41.57840 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 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 H H H H -0.473062 -0.473062 0.280808 0.280807 -0.505413 -0.478117 -0.478119 -0.505411 -0.402825 -0.435808 -0.435811 -0.402827 0.222001 0.205327 0.221813 0.212140 0.212140 0.221814 0.205324 0.222003 0.231446 0.201033 0.219813 0.176399 0.176398 0.219813 0.201034 0.231445 0.324449 0.324449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.148613 -0.148613 0.280808 0.280807 -0.078085 -0.044164 -0.044166 -0.078084 0.029654 -0.039596 -0.039600 0.029652 0.00000 4.34978993e-06 2.04347403e-05 3.00685918e-05 1.22518096e+02 -2.79068398e-02 1.02410541e+02 1.11607637e+00 2.29615110e+00 9.64489422e+01 -18.3777 -0.0010 -0.0005 0.0002 5.7105 12.5625 123.8776 148.3609 192.5438 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 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 123.8776 148.3609 192.5216 209.9348 234.3194 263.7753 271.3713 303.5777 316.6915 320.3783 347.8763 366.8316 401.2595 448.0883 468.8263 470.0341 515.8158 536.0463 587.0035 638.9154 761.3844 775.8992 790.0374 835.4738 859.5947 861.8579 879.2473 894.3036 908.8476 963.6506 984.6983 986.1153 1008.2415 1036.6037 1061.1410 1083.1033 1094.3782 1109.2522 1125.9637 1126.6356 1150.4211 1160.0054 1184.1021 1223.9019 1231.7413 1256.3919 1264.1693 1266.5934 1283.8383 1300.5185 1327.7545 1330.4029 1333.5797 1334.6313 1339.8002 1351.9702 1356.6264 1372.0951 1438.5372 1439.9970 1457.5927 1459.0028 1461.5087 1462.7988 1476.6119 1478.2166 2926.4267 2926.4563 2978.0784 2978.2621 2989.5933 2990.4393 2992.0289 2992.0840 3027.0044 3027.5132 3041.3090 3042.3721 3052.4961 3055.7892 3058.2530 3062.4824 3559.5383 3560.4862 2.7486 2.8141 2.1477 5.2033 1.6823 1.6836 1.1047 2.7589 2.2121 2.7150 1.9209 2.3948 3.4567 2.2894 2.4403 3.0557 1.8269 3.4970 1.9120 3.9350 2.8801 1.9727 1.5003 2.9126 2.3663 1.9670 1.5811 2.1732 2.1488 1.7569 2.0516 2.1500 2.0668 1.5186 1.4815 1.4473 1.8618 1.1949 2.7979 3.6151 1.2359 2.9577 1.5533 1.3817 1.3118 1.5353 1.3102 1.3053 1.2636 1.8327 1.3819 1.3878 1.4098 1.4476 1.5033 1.6888 1.4981 2.0506 1.0864 1.0908 1.0819 1.0888 1.0826 1.0902 1.0848 1.0873 1.0701 1.0700 1.0615 1.0616 1.0621 1.0612 1.0619 1.0629 1.0898 1.0897 1.0979 1.0982 1.1020 1.1010 1.1023 1.1013 1.0653 1.0655 0.0249 0.0365 0.0469 0.1351 0.0544 0.0690 0.0479 0.1498 0.1307 0.1642 0.1370 0.1899 0.3279 0.2708 0.3160 0.3978 0.2864 0.5920 0.3882 0.9464 0.9837 0.6997 0.5517 1.1978 1.0302 0.8609 0.7202 1.0241 1.0457 0.9613 1.1721 1.2318 1.2379 0.9614 0.9828 1.0004 1.3138 0.8662 2.0899 2.7035 0.9637 2.3449 1.2832 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