Gaussian 09 GINC-KIMIK2030 CBGUSER 000018915 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10231.inp" -scrdir="/scratch/" chk=000018915.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018915 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 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 11 13 11 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 14 30 31 32 33 34 1.3661 1.4311 1.2233 1.2262 1.5323 1.5324 1.0975 1.0974 1.5321 1.0969 1.0968 1.5322 1.0969 1.0969 1.5294 1.0971 1.0972 1.527 1.0972 1.097 1.513 1.096 1.0961 1.5111 1.0954 1.0957 1.1038 1.5137 1.0958 1.0957 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 2 3 3 10 1 1 1 14 14 30 13 13 13 32 32 33 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 2 9 9 10 29 29 14 30 31 30 31 31 32 33 34 33 34 34 115.5071 115.8899 108.4356 108.6921 108.4067 108.7082 106.2948 113.3765 108.9441 108.9754 109.1289 109.4041 106.8013 113.422 108.9868 108.9106 109.1135 109.3972 106.7977 112.3766 109.442 109.4369 109.476 109.4452 106.4904 112.3172 109.3314 109.5975 109.4866 109.4584 106.4784 113.1993 109.3634 109.4471 107.9913 107.916 108.8268 114.0104 110.266 109.9455 107.4723 106.9989 107.9169 125.8487 108.9069 125.2319 124.9562 120.2652 114.7741 109.0181 109.46 109.4722 109.7438 109.7459 109.3867 110.6053 110.6041 110.9564 106.8721 108.842 108.847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 6 15 15 15 16 16 16 5 5 5 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 7 7 25 25 26 26 8 8 27 27 28 28 1 1 1 30 30 30 31 31 31 1 1 1 1 1 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 13 13 13 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 9 14 30 31 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 3 29 3 29 3 29 32 33 34 32 33 34 32 33 34 -0.002 -178.7654 -179.9977 59.9524 -59.9378 177.4678 55.7453 -60.4345 55.343 -66.3795 177.4407 -59.8081 178.4694 62.2896 -177.7012 -55.9371 60.2262 -55.5611 66.203 -177.6337 59.5831 -178.6527 -62.4895 -179.8679 58.283 -58.0617 -58.2488 179.9021 63.5574 58.2733 -63.5757 -179.9204 -179.5441 -57.7989 58.5597 58.7625 -179.4922 -63.1337 -57.7426 64.0026 -179.6389 179.6639 -59.8841 59.2489 -58.5063 61.9456 -178.9214 57.8624 178.3144 -62.5526 177.0115 -62.001 56.8713 55.3549 176.3424 -64.7854 -61.0131 59.9744 178.8467 178.9967 0.2238 57.7679 -121.005 -59.7214 121.5057 3.6676 -177.1071 -118.8626 60.3627 125.4488 -55.3259 -59.0992 59.105 -179.9944 60.7754 178.9796 -60.1198 -178.9899 -60.7858 60.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6195 LenP2D= 19937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.52D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00228 0.00297 0.00331 0.00340 0.00344 0.00361 0.00392 0.00564 0.00601 0.02137 0.03449 0.03456 0.03469 0.03490 0.03521 0.03545 0.03645 0.04466 0.04694 0.04800 0.04806 0.04822 0.04828 0.04830 0.04884 0.05235 0.05450 0.05682 0.05732 0.05821 0.08287 0.08349 0.08383 0.08394 0.08422 0.09555 0.09882 0.10945 0.12162 0.12214 0.12242 0.12259 0.12273 0.13219 0.13456 0.13563 0.15894 0.16025 0.16076 0.16505 0.20763 0.21708 0.21872 0.21897 0.21909 0.21919 0.22024 0.22088 0.23079 0.23665 0.25006 0.26670 0.29179 0.29212 0.29254 0.29403 0.29507 0.29796 0.30055 0.31283 0.31481 0.33351 0.33916 0.33962 0.33976 0.33976 0.34001 0.34013 0.34017 0.34024 0.34033 0.34045 0.34067 0.34087 0.34121 0.34140 0.34155 0.34185 0.34245 0.34605 0.35702 0.39438 0.51065 0.88512 0.93373 RFO step: Lambda=-9.07132575D-09. 1 2 3 0.00208183 0.00000263 0.00000000 0.00000170 0.00000006 0.00000006 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 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 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 2.64560 2.82758 2.36706 2.37037 2.91978 2.91984 2.09701 2.09693 2.91808 2.09861 2.09875 2.91859 2.09883 2.09881 2.91153 2.09111 2.09226 2.90888 2.09217 2.09210 2.87378 2.09515 2.09203 2.86882 2.10290 2.10266 2.12195 2.88242 2.08851 2.08840 2.08523 2.08517 2.08883 2.02575 1.97515 1.90803 1.90756 1.90768 1.90787 1.85361 1.97051 1.90578 1.90563 1.91256 1.91093 1.85483 1.97196 1.90548 1.90549 1.91120 1.91161 1.85439 1.95816 1.91925 1.91646 1.90792 1.90982 1.84901 1.96350 1.91935 1.91946 1.90609 1.90609 1.84556 1.97464 1.92999 1.94180 1.88025 1.88915 1.84209 2.00928 1.93856 1.93926 1.86994 1.87116 1.82470 2.14408 1.92728 2.21180 2.18305 2.10063 1.99951 1.86307 1.89143 1.89030 1.96545 1.96550 1.88553 1.93579 1.93592 1.91716 1.89117 1.89125 1.89134 0.00858 -3.12636 3.13101 1.00985 -1.03157 -3.14001 1.01107 -1.01009 1.01254 -1.11957 -3.14072 -1.00948 -3.14159 1.12045 -3.14065 -1.00952 1.01086 -1.00982 1.12131 -3.14149 1.01218 -3.13988 -1.11950 -3.13924 1.01655 -1.01140 -1.01094 -3.13833 1.11690 1.01700 -1.11039 -3.13834 -3.14062 -1.01185 1.01372 1.01464 -3.13978 -1.11420 -1.01239 1.11638 -3.14123 -3.10992 -0.99904 1.04213 -0.97609 1.13479 -3.10722 1.04164 -3.13067 -1.08950 -3.13723 -1.00843 1.01497 1.00969 3.13849 -1.12129 -1.00083 1.12797 -3.13181 -3.03117 0.11739 1.11320 -2.02142 -0.87086 2.27771 0.00517 -3.13701 -2.16021 0.98079 2.17241 -0.96977 -1.05213 1.05036 3.14080 1.02144 3.12393 -1.06882 -3.12435 -1.02186 1.06858 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00016 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00128 -0.00004 0.00000 -0.00003 0.00006 0.00010 0.00007 -0.00010 -0.00006 -0.00009 2.64553 2.82739 2.36711 2.37039 2.91979 2.91985 2.09701 2.09692 2.91810 2.09861 2.09875 2.91859 2.09883 2.09881 2.91149 2.09112 2.09224 2.90887 2.09216 2.09211 2.87374 2.09512 2.09208 2.86880 2.10288 2.10270 2.12194 2.88241 2.08851 2.08843 2.08523 2.08517 2.08883 2.02581 1.97516 1.90801 1.90756 1.90768 1.90787 1.85361 1.97052 1.90576 1.90562 1.91255 1.91096 1.85482 1.97198 1.90547 1.90549 1.91118 1.91162 1.85439 1.95822 1.91923 1.91648 1.90794 1.90976 1.84899 1.96351 1.91934 1.91947 1.90609 1.90607 1.84556 1.97465 1.93019 1.94164 1.88040 1.88901 1.84203 2.00929 1.93866 1.93919 1.87006 1.87103 1.82466 2.14406 1.92735 2.21176 2.18303 2.10061 1.99954 1.86313 1.89149 1.89035 1.96544 1.96543 1.88545 1.93580 1.93591 1.91713 1.89120 1.89125 1.89133 0.00837 -3.12679 3.13009 1.00887 -1.03252 -3.13993 1.01116 -1.00997 1.01263 -1.11946 -3.14059 -1.00939 -3.14148 1.12058 -3.14046 -1.00934 1.01103 -1.00965 1.12147 -3.14134 1.01236 -3.13971 -1.11933 -3.13904 1.01671 -1.01122 -1.01076 -3.13820 1.11706 1.01719 -1.11025 -3.13818 -3.14052 -1.01175 1.01382 1.01475 -3.13966 -1.11409 -1.01227 1.11650 -3.14111 -3.11053 -0.99930 1.04181 -0.97667 1.13456 -3.10751 1.04101 -3.13095 -1.08984 -3.13680 -1.00774 1.01562 1.01012 3.13918 -1.12064 -1.00038 1.12868 -3.13114 -3.03416 0.11418 1.10984 -2.02501 -0.87415 2.27419 0.00399 -3.13811 -2.16164 0.97946 2.17104 -0.97105 -1.05218 1.05035 3.14076 1.02149 3.12402 -1.06875 -3.12445 -1.02192 1.06849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.009933 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.192817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 11 13 11 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 14 30 31 32 33 34 1.4 1.4963 1.2526 1.2543 1.5451 1.5451 1.1097 1.1096 1.5442 1.1105 1.1106 1.5444 1.1107 1.1106 1.5407 1.1066 1.1072 1.5393 1.1071 1.1071 1.5207 1.1087 1.1071 1.5181 1.1128 1.1127 1.1229 1.5253 1.1052 1.1051 1.1035 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 2 3 3 10 1 1 1 14 14 30 13 13 13 32 32 33 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 2 9 9 10 29 29 14 30 31 30 31 31 32 33 34 33 34 34 116.0668 113.1675 109.3222 109.295 109.3022 109.3128 106.2038 112.9016 109.1932 109.1847 109.5816 109.4884 106.2738 112.9849 109.1759 109.1765 109.5036 109.5274 106.2485 112.1944 109.9647 109.8049 109.316 109.4249 105.9407 112.5 109.9706 109.9771 109.2109 109.2108 105.743 113.1384 110.5804 111.2572 107.7302 108.2404 105.5441 115.123 111.0713 111.1114 107.1397 107.2096 104.5477 122.847 110.4252 126.7266 125.0793 120.3572 114.5635 106.7463 108.371 108.3064 112.6119 112.6147 108.0328 110.9126 110.9201 109.8449 108.3562 108.3606 108.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 6 15 15 15 16 16 16 5 5 5 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 7 7 25 25 26 26 8 8 27 27 28 28 1 1 1 30 30 30 31 31 1 1 1 1 1 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 13 13 13 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 9 14 30 31 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 3 29 3 29 3 29 32 33 34 32 33 34 32 33 0.4916 -179.1275 179.3939 57.86 -59.1048 -179.9093 57.9299 -57.8736 58.0143 -64.1465 -179.9501 -57.8388 -179.9997 64.1968 -179.9461 -57.8411 57.918 -57.8584 64.2465 -179.9943 57.9935 -179.9016 -64.1424 -179.8654 58.2441 -57.9487 -57.9229 -179.8133 63.9938 58.2698 -63.6206 -179.8135 -179.9444 -57.975 58.0818 58.1346 -179.896 -63.8392 -58.0054 63.9639 -179.9792 -178.1854 -57.241 59.7094 -55.9256 65.0189 -178.0308 59.6814 -179.3742 -62.4238 -179.7502 -57.779 58.1535 57.8509 179.8221 -64.2454 -57.3431 64.6281 -179.4394 -173.6734 6.7259 63.7817 -115.819 -49.8964 130.5029 0.2962 -179.7377 -123.771 56.1951 124.47 -55.5639 -60.2828 60.181 179.9545 58.5239 178.9878 -61.2387 -179.0121 -58.5483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306566 0.000000 11.520805 10.285436 0.000000 6.233498 5.290434 5.308430 0.000000 4.887794 4.370088 6.780220 1.532286 0.000000 7.484712 6.763556 4.380737 1.532357 2.597402 0.000000 3.717991 2.850304 7.808915 2.560921 1.532137 3.955272 0.000000 8.784324 7.788562 2.862623 2.561739 3.955892 1.532244 5.120128 0.000000 2.344152 2.433323 9.225555 3.920137 2.543713 5.140592 1.529365 6.455930 0.000000 10.024337 9.203796 2.431050 3.917866 5.138020 2.540916 6.452984 1.526954 7.680431 0.000000 1.366145 1.223290 10.324257 5.100586 3.901077 6.457887 2.539918 7.659428 1.513000 8.977410 0.000000 11.322565 10.314367 1.226158 5.108624 6.463566 3.903939 7.668084 2.548080 8.987172 1.511087 10.207479 0.000000 1.431124 2.715467 12.688553 7.460290 6.200455 8.785743 4.902078 10.020423 3.678047 11.317163 2.366075 12.567963 0.000000 2.398196 4.204842 13.918847 8.629908 7.261138 9.856129 6.113595 11.177682 4.725019 12.395743 3.662100 13.712003 1.513725 0.000000 6.393654 5.215763 5.251466 1.097516 2.148507 2.148195 2.753741 2.755948 4.180875 4.182642 5.187530 5.215518 7.534604 8.776038 0.000000 6.423790 5.273178 5.278482 1.097382 2.151728 2.151999 2.792408 2.791861 4.209041 4.203233 5.231888 5.224817 7.566571 8.797779 1.756316 0.000000 5.005048 4.787524 7.054173 2.154646 1.096934 2.812029 2.156894 4.228407 2.766091 5.242919 4.177164 6.633036 6.361281 7.306713 2.508428 3.054710 0.000000 5.004438 4.795884 7.093143 2.154924 1.096764 2.847553 2.160297 4.274465 2.770482 5.295003 4.185293 6.669567 6.355451 7.296379 3.052385 2.484736 1.761154 0.000000 7.550709 7.030020 4.808509 2.155260 2.814134 1.096936 4.228391 2.156790 5.244478 2.767354 6.617678 4.195868 8.888381 9.878008 2.507478 3.055326 2.583415 3.159409 0.000000 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AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330511 0.000000 11.673134 10.464844 0.000000 6.308074 5.357976 5.375690 0.000000 4.959007 4.436704 6.842377 1.545079 0.000000 7.537983 6.826390 4.445257 1.545115 2.579359 0.000000 3.776282 2.908070 7.907098 2.574628 1.544184 3.958076 0.000000 8.866973 7.887781 2.915756 2.576118 3.959125 1.544449 5.150738 0.000000 2.399711 2.481906 9.320367 3.944697 2.560420 5.139773 1.540714 6.483818 0.000000 10.101846 9.303715 2.463094 3.947418 5.143415 2.564057 6.485682 1.539313 7.703822 0.000000 1.399991 1.252594 10.445035 5.129204 3.924763 6.470106 2.554966 7.705234 1.520741 9.019872 0.000000 11.430781 10.453024 1.254346 5.155878 6.491732 3.943057 7.730380 2.580397 9.039600 1.518115 10.284416 0.000000 1.496291 2.752420 12.897260 7.582325 6.325469 8.894597 5.009220 10.157869 3.790375 11.453267 2.457610 12.735772 0.000000 2.425011 4.242299 14.096322 8.731228 7.360716 9.936013 6.198039 11.285734 4.807903 12.497559 3.727719 13.844020 1.525310 0.000000 6.480288 5.356832 5.340752 1.109692 2.180210 2.179981 2.803204 2.803447 4.235134 4.236889 5.260444 5.281808 7.672868 8.875278 0.000000 6.508374 5.289448 5.347595 1.109648 2.179824 2.180086 2.801380 2.804658 4.235157 4.237171 5.244722 5.284604 7.685646 8.919581 1.774816 0.000000 5.063526 4.901529 7.119928 2.179165 1.110536 2.806486 2.183407 4.246031 2.790414 5.259558 4.220923 6.661342 6.484845 7.380949 2.534766 3.094790 0.000000 5.100658 4.828912 7.124360 2.179110 1.110611 2.805940 2.182260 4.246184 2.791735 5.258942 4.202540 6.662742 6.501170 7.435360 3.095065 2.534591 1.777076 0.000000 7.602948 7.133765 4.867167 2.179060 2.805573 1.110655 4.245372 2.182721 5.254286 2.796099 6.650069 4.222404 9.004437 9.946580 2.534983 3.094925 2.574430 3.127309 0.000000 7.627968 7.083828 4.873213 2.179056 2.806180 1.110641 4.244831 2.183019 5.255319 2.795449 6.638475 4.224618 9.016282 9.987283 3.094860 2.534411 3.129041 2.574471 1.776900 0.000000 4.093423 2.772506 7.898464 2.813581 2.185374 4.255539 1.106565 5.278906 2.173977 6.675626 2.771522 7.826893 5.155135 6.451319 3.135556 2.584484 3.101019 2.542822 4.787932 4.446614 0.000000 4.051791 2.897863 7.889283 2.809024 2.183779 4.252475 1.107177 5.274218 2.175837 6.672268 2.802534 7.821248 5.138681 6.393628 2.581218 3.127890 2.544622 3.099335 4.445943 4.784872 1.767283 0.000000 9.020652 7.850949 2.851895 2.813646 4.256791 2.186104 5.277388 1.107128 6.674550 2.171809 7.792555 2.818863 10.245233 11.442229 3.132382 2.586392 4.788862 4.449927 3.101159 2.546343 5.170860 5.458698 0.000000 9.000294 7.896842 2.841830 2.814565 4.256884 2.186161 5.278685 1.107093 6.674348 2.171781 7.803196 2.815030 10.235667 11.407562 2.586066 3.135558 4.448864 4.789092 2.545235 3.101393 5.466324 5.167260 1.765363 0.000000 2.668423 3.137727 9.543065 4.245950 2.799027 5.266594 2.191794 6.675009 1.108705 7.791270 2.137476 9.174708 4.069170 4.907813 4.781602 4.446698 3.114261 2.571132 5.436720 5.145498 2.554630 3.101429 6.815396 7.036838 0.000000 2.568948 3.213972 9.562893 4.268200 2.828121 5.297723 2.199125 6.701130 1.107053 7.822874 2.142926 9.201870 4.009146 4.797607 4.458564 4.800888 2.602308 3.154758 5.176735 5.475809 3.104175 2.548487 7.061506 6.834144 1.764265 0.000000 10.176350 9.559677 3.160264 4.262550 5.285622 2.817331 6.691982 2.199895 7.806302 1.112806 9.176753 2.130431 11.565586 12.531570 4.460171 4.796826 5.164816 5.457675 2.590433 3.134664 7.052993 6.826847 3.106370 2.558876 7.929838 7.767119 0.000000 10.198219 9.524662 3.164503 4.264550 5.289363 2.820816 6.694142 2.200310 7.810363 1.112682 9.171180 2.131264 11.577658 12.567123 4.798344 4.460090 5.463836 5.168011 3.141066 2.593566 6.829892 7.051952 2.556863 3.106564 7.738926 7.971536 1.760237 0.000000 12.330167 11.460923 2.063474 6.122365 7.372225 4.793602 8.685238 3.576777 9.932396 2.232221 11.230264 1.122885 13.671136 14.728494 6.297169 6.297924 7.465997 7.465738 4.942456 4.942283 8.819684 8.815826 3.860424 3.859784 10.012284 10.043256 2.512888 2.510005 0.000000 2.121961 2.689459 12.971329 7.727508 6.550913 9.080871 5.182687 10.288270 4.103448 11.617766 2.707177 12.860976 1.105192 2.200982 7.880499 7.672745 6.883278 6.645318 9.319369 9.145019 5.091906 5.400581 10.257655 10.413260 4.251475 4.577706 11.831416 11.698507 13.817659 0.000000 2.121082 2.699439 12.901757 7.684352 6.539209 9.057698 5.144638 10.242568 4.117007 11.588295 2.715148 12.814562 1.105132 2.200972 7.615294 7.813990 6.661005 6.888745 9.142013 9.309180 5.327398 5.034594 10.349419 10.201220 4.645576 4.265321 11.682782 11.815303 13.781982 1.788562 0.000000 2.678656 4.661684 14.187193 8.818323 7.390790 9.939925 6.349321 11.337488 4.890069 12.485878 4.002883 13.869254 2.178471 1.103456 9.095659 8.980003 7.441178 7.300271 9.972925 9.868643 6.562962 6.723478 11.474390 11.564108 4.738125 4.928993 12.535903 12.457801 14.715319 2.549516 3.114641 0.000000 2.677904 4.667537 14.123524 8.780445 7.380317 9.918649 6.318240 11.295934 4.901372 12.458343 4.008278 13.826118 2.178541 1.103424 8.866716 9.101004 7.235830 7.522522 9.807188 10.020912 6.747387 6.433037 11.556481 11.373390 5.094768 4.640032 12.395526 12.567479 14.681705 3.114706 2.549774 1.789428 0.000000 3.398570 4.886265 15.025004 9.681965 8.357325 10.936124 7.121561 12.250460 5.797967 13.499842 4.590620 14.820321 2.166360 1.105362 9.783992 9.819353 8.413791 8.456077 10.974909 11.007531 7.297762 7.253494 12.369445 12.341304 5.927946 5.836980 13.557453 13.586915 15.727469 2.551270 2.551195 1.791048 1.791078 0.000000 3.6390274 0.1191035 0.1161354 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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6162 LenP2D= 19791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 166 166 166 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.576281177144 -655.708704162843 -0.132422985698 -655.832328055781 -0.123623892938 -655.091607557521 0.740720498260 -655.907847780637 -0.816240223116 -655.970700829858 -0.062853049221 -655.978127679180 -0.007426849322 -655.978335368224 -0.000207689044 -655.978366939527 -0.000031571303 -655.978369849314 -0.000002909787 -655.978648693889 -0.000278844575 -655.978648770623 -0.000000076735 -655.978648743650 0.000000026973 -655.978648811217 -0.000000067567 -655.978648813472 -0.000000002255 -655.978648813510 -0.000000000038 -655.978648813550 -0.000000000040 -655.978648813541 0.000000000009 -655.978648814 18 6.535405789979e+02 -3.186152925242e+03 1.049057092450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04154895e-01 -1.70588387e+00 1.24730357e-03 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 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 0.001539075 -0.019433062 0.000715115 -0.007523770 0.042592520 0.000624420 0.003449387 0.041923374 -0.000643595 0.000088697 0.004536962 0.000722793 0.002347858 -0.001390230 0.000182915 -0.003080492 -0.000989979 0.000322019 0.001872445 0.001406058 -0.000180037 -0.003577857 0.000158453 -0.000199776 0.006077386 0.005299354 0.000694653 -0.000627312 0.009911790 -0.002759974 0.029098508 -0.032430486 -0.002434418 -0.006257208 -0.029852365 0.002388855 -0.029595013 0.010217441 0.000094454 0.002816142 -0.008512676 0.000067371 0.000160137 0.006156979 0.005764408 0.000335179 0.005648954 -0.006123645 -0.000265325 -0.006174248 0.006464103 -0.000722867 -0.006387813 -0.006284118 -0.000483055 -0.006205159 0.006469583 0.000410660 -0.006371928 -0.006235653 -0.000237448 0.004821057 -0.004380073 0.000042868 0.004777535 0.004244620 0.001161375 0.004796037 -0.004299513 0.000404195 0.004860975 0.004174216 -0.002112750 -0.007669534 -0.002628067 -0.001531114 -0.007867027 0.002852892 0.001030650 -0.008740065 0.005900247 0.000701995 -0.009485210 -0.004803576 0.009550258 -0.008283425 -0.000606211 0.001325256 0.007335091 -0.003386282 0.001195723 0.007428843 0.003279896 -0.001077149 -0.002920985 -0.005802556 -0.001122405 -0.002822148 0.005857959 -0.005394028 0.003664920 -0.000053026 0.042592520 0.009687976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.987633997013 -655.988267603605 -0.000633606593 -655.988271706823 -0.000004103217 -655.988520930170 -0.000249223347 -655.988517043871 0.000003886299 -655.988521345522 -0.000004301651 -655.988521475201 -0.000000129679 -655.988521489446 -0.000000014245 -655.988521490985 -0.000000001539 -655.988521491188 -0.000000000203 -655.988521491181 0.000000000007 -655.988521491 11 6.526930936586e+02 -3.165317294950e+03 1.039249914295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 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0.04000 0.17077 1.17444 0.81423 0.75037 0.59890 0.71269 0.88504 0.97662 0.02579 0.09351 0.19447 1.17422 0.81436 0.72615 0.68164 0.88962 0.89575 0.93455 0.15953 0.16629 0.23075 0.51327 0.28802 0.51325 0.28747 0.51380 0.29619 0.51369 0.29712 0.51369 0.29792 0.51370 0.29775 0.51189 0.26762 0.51249 0.27361 0.51164 0.27187 0.51160 0.27168 0.50650 0.25042 0.50727 0.24781 0.50431 0.26449 0.50442 0.26434 0.51150 0.31974 0.51315 0.25998 0.51323 0.25970 0.50882 0.26204 0.50883 0.26188 0.50734 0.28155 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 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 -0.267307 -0.239710 -0.193983 -0.384294 -0.366157 -0.367450 -0.377722 -0.371284 -0.516124 -0.449753 0.236405 -0.068127 -0.226061 -0.672859 0.198709 0.199277 0.190014 0.189196 0.188385 0.188552 0.220490 0.213900 0.216490 0.216723 0.243082 0.244924 0.231196 0.231238 0.168767 0.226866 0.227071 0.229139 0.229292 0.211112 0.00000 -7.23168954e-01 -1.75346286e+00 2.21738434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8381 -4.4569 0.0564 4.8213 -85.4594 -94.2918 -83.3545 -15.6851 -1.3510 0.6038 2.2425 -6.5899 4.3474 -15.6851 -1.3510 0.6038 -249.4634 -0.5315 2.5578 5.7430 -135.3993 -3.1763 2.4977 3.5391 2.0731 -4.8859 -10653.2338 -441.4712 -142.3063 -978.4621 -65.7363 18.8525 8.3296 -21.1722 5.8019 -2066.6872 -1783.6688 -83.8966 0.9030 -13.9804 4.0325 0 -655.9885215 6.91E-9 1.124E-5 1.6672525,-4.8994184,3.2321659,-11.6615069,-1.0044565,0.4489468 C01 [X(C11H20O3)] -0.723169 -1.7534629 0.0221738 @ -0.000037963 0.000037057 0.000004157 -0.000001337 0.000021106 -0.000005622 0.000001723 0.000013684 -0.000011650 0.000002639 0.000001845 -0.000001665 -0.000000404 0.000002087 0.000001658 0.000002725 0.000001514 0.000001746 -0.000002391 -0.000008639 -0.000002612 0.000000501 -0.000007086 -0.000004481 -0.000005071 0.000027370 -0.000003119 0.000003448 0.000020268 0.000023015 0.000006774 -0.000046837 -0.000004137 -0.000007181 -0.000027267 -0.000002973 0.000050243 -0.000030437 -0.000002641 -0.000007299 -0.000003558 0.000002176 0.000000164 0.000000763 -0.000005144 -0.000000328 -0.000005111 -0.000002413 0.000000133 0.000003688 0.000003521 0.000000878 -0.000002431 0.000003791 -0.000000799 0.000003654 0.000003201 -0.000000803 -0.000003416 0.000003367 -0.000001927 -0.000003224 -0.000004830 -0.000000920 0.000001658 -0.000003400 -0.000000162 -0.000005191 -0.000002984 0.000002089 0.000003768 -0.000004226 -0.000000591 -0.000007269 0.000004608 -0.000000502 0.000002099 0.000006499 0.000000488 -0.000005896 -0.000004987 0.000000831 -0.000005318 -0.000004635 -0.000000241 0.000002263 0.000005402 -0.000002192 0.000001350 0.000000072 -0.000006764 0.000006782 -0.000000721 0.000001199 0.000001578 0.000003477 0.000001322 0.000006950 0.000004671 0.000001719 0.000002194 0.000000878 180.11589999999995 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000018915 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11111.inp" -scrdir="/scratch/" chk=000018915-Freq.chk nprocshared=4 mem=7GB #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 000018915 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 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 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 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 (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| 0.000108 0.000022 0.151263 0.029056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.405226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.3857889648 180 416 180 55 55 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 34 34 34 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330511 0.000000 11.673134 10.464844 0.000000 6.308074 5.357976 5.375690 0.000000 4.959007 4.436704 6.842376 1.545078 0.000000 7.537983 6.826391 4.445256 1.545115 2.579359 0.000000 3.776282 2.908071 7.907097 2.574628 1.544184 3.958075 0.000000 8.866973 7.887781 2.915756 2.576119 3.959125 1.544450 5.150738 0.000000 2.399711 2.481906 9.320367 3.944697 2.560420 5.139774 1.540714 6.483818 0.000000 10.101846 9.303715 2.463093 3.947418 5.143415 2.564057 6.485682 1.539314 7.703823 0.000000 1.399990 1.252594 10.445035 5.129203 3.924763 6.470106 2.554966 7.705234 1.520740 9.019872 0.000000 11.430780 10.453024 1.254347 5.155878 6.491732 3.943057 7.730379 2.580396 9.039599 1.518114 10.284415 0.000000 1.496291 2.752419 12.897260 7.582325 6.325469 8.894598 5.009220 10.157869 3.790375 11.453267 2.457610 12.735772 0.000000 2.425012 4.242299 14.096322 8.731228 7.360717 9.936014 6.198040 11.285734 4.807903 12.497560 3.727719 13.844019 1.525310 0.000000 6.480288 5.356832 5.340753 1.109693 2.180209 2.179982 2.803204 2.803447 4.235133 4.236889 5.260443 5.281808 7.672867 8.875278 0.000000 6.508374 5.289448 5.347594 1.109647 2.179824 2.180086 2.801380 2.804657 4.235157 4.237170 5.244722 5.284604 7.685646 8.919581 1.774816 0.000000 5.063526 4.901529 7.119928 2.179164 1.110536 2.806487 2.183407 4.246031 2.790414 5.259558 4.220923 6.661342 6.484845 7.380950 2.534766 3.094790 0.000000 5.100659 4.828912 7.124359 2.179109 1.110611 2.805940 2.182259 4.246183 2.791735 5.258942 4.202540 6.662741 6.501170 7.435361 3.095065 2.534591 1.777076 0.000000 7.602948 7.133765 4.867166 2.179060 2.805573 1.110655 4.245372 2.182721 5.254287 2.796100 6.650069 4.222404 9.004438 9.946580 2.534983 3.094925 2.574431 3.127309 0.000000 7.627968 7.083828 4.873212 2.179057 2.806181 1.110640 4.244831 2.183019 5.255319 2.795449 6.638475 4.224618 9.016283 9.987284 3.094860 2.534412 3.129042 2.574471 1.776900 0.000000 4.093423 2.772506 7.898464 2.813581 2.185374 4.255540 1.106566 5.278906 2.173976 6.675626 2.771521 7.826893 5.155135 6.451319 3.135556 2.584484 3.101019 2.542822 4.787932 4.446614 0.000000 4.051790 2.897864 7.889283 2.809024 2.183779 4.252475 1.107177 5.274218 2.175837 6.672268 2.802533 7.821248 5.138681 6.393629 2.581217 3.127891 2.544622 3.099335 4.445943 4.784873 1.767283 0.000000 9.020651 7.850949 2.851895 2.813646 4.256791 2.186104 5.277388 1.107128 6.674550 2.171809 7.792554 2.818862 10.245233 11.442229 3.132383 2.586391 4.788862 4.449927 3.101159 2.546343 5.170860 5.458698 0.000000 9.000294 7.896843 2.841829 2.814565 4.256884 2.186162 5.278685 1.107094 6.674348 2.171782 7.803196 2.815029 10.235667 11.407562 2.586067 3.135558 4.448864 4.789092 2.545235 3.101393 5.466324 5.167260 1.765364 0.000000 2.668424 3.137727 9.543065 4.245949 2.799027 5.266594 2.191794 6.675008 1.108705 7.791270 2.137475 9.174707 4.069170 4.907814 4.781601 4.446697 3.114261 2.571132 5.436720 5.145498 2.554629 3.101429 6.815396 7.036838 0.000000 2.568948 3.213972 9.562893 4.268200 2.828121 5.297723 2.199125 6.701130 1.107053 7.822874 2.142926 9.201869 4.009147 4.797607 4.458563 4.800888 2.602308 3.154758 5.176735 5.475809 3.104174 2.548487 7.061506 6.834145 1.764264 0.000000 10.176349 9.559677 3.160264 4.262551 5.285622 2.817331 6.691981 2.199895 7.806302 1.112806 9.176753 2.130430 11.565586 12.531570 4.460171 4.796825 5.164816 5.457675 2.590433 3.134663 7.052993 6.826847 3.106370 2.558876 7.929837 7.767119 0.000000 10.198219 9.524662 3.164503 4.264551 5.289363 2.820816 6.694142 2.200310 7.810363 1.112682 9.171180 2.131263 11.577659 12.567124 4.798345 4.460090 5.463836 5.168011 3.141066 2.593566 6.829893 7.051952 2.556863 3.106565 7.738925 7.971536 1.760237 0.000000 12.330167 11.460923 2.063474 6.122365 7.372225 4.793603 8.685238 3.576778 9.932396 2.232221 11.230264 1.122886 13.671137 14.728495 6.297170 6.297924 7.465997 7.465738 4.942456 4.942283 8.819685 8.815826 3.860425 3.859784 10.012284 10.043257 2.512888 2.510005 0.000000 2.121961 2.689458 12.971329 7.727508 6.550914 9.080871 5.182687 10.288270 4.103448 11.617767 2.707178 12.860976 1.105191 2.200981 7.880499 7.672745 6.883278 6.645319 9.319369 9.145019 5.091906 5.400581 10.257655 10.413260 4.251476 4.577706 11.831416 11.698507 13.817659 0.000000 2.121082 2.699440 12.901757 7.684351 6.539209 9.057699 5.144638 10.242568 4.117006 11.588296 2.715148 12.814561 1.105132 2.200971 7.615294 7.813991 6.661004 6.888745 9.142013 9.309180 5.327398 5.034594 10.349419 10.201221 4.645576 4.265321 11.682782 11.815304 13.781983 1.788561 0.000000 2.678657 4.661683 14.187193 8.818322 7.390790 9.939925 6.349321 11.337487 4.890069 12.485878 4.002883 13.869254 2.178472 1.103456 9.095658 8.980003 7.441177 7.300271 9.972925 9.868643 6.562961 6.723478 11.474390 11.564108 4.738126 4.928993 12.535903 12.457801 14.715319 2.549516 3.114640 0.000000 2.677904 4.667537 14.123523 8.780444 7.380317 9.918649 6.318240 11.295933 4.901371 12.458343 4.008278 13.826117 2.178542 1.103425 8.866715 9.101004 7.235830 7.522521 9.807188 10.020912 6.747387 6.433036 11.556481 11.373390 5.094768 4.640032 12.395526 12.567478 14.681706 3.114706 2.549773 1.789428 0.000000 3.398570 4.886265 15.025004 9.681964 8.357325 10.936124 7.121561 12.250459 5.797966 13.499842 4.590620 14.820320 2.166360 1.105361 9.783992 9.819353 8.413791 8.456077 10.974909 11.007531 7.297762 7.253494 12.369444 12.341304 5.927947 5.836980 13.557453 13.586915 15.727469 2.551270 2.551195 1.791048 1.791079 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,4,6,5,8,7,10,9,12,11,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:34OO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s3s10;s1;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6390283 0.1191035 0.1161354 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= 7750 NPrTT= 38580 LenC2= 6162 LenP2D= 19791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 166 166 166 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.596826861597 -655.718758978330 -0.121932116733 -655.816466416561 -0.097707438231 -655.157285555480 0.659180861081 -655.934779474445 -0.777493918965 -655.974074592859 -0.039295118414 -655.987981995882 -0.013907403023 -655.988358705236 -0.000376709354 -655.988378046861 -0.000019341625 -655.988492555459 -0.000114508598 -655.988492444343 0.000000111117 -655.988492644183 -0.000000199840 -655.988492670424 -0.000000026241 -655.988492676280 -0.000000005856 -655.988492677037 -0.000000000757 -655.988492677079 -0.000000000042 -655.988492677097 -0.000000000018 -655.988492677 17 6.526931635158e+02 -3.165317413492e+03 1.039249968335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665007. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.51D+02 3.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 4.14D+01 1.11D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 1.70D-01 5.03D-02. 101 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 5.06D-05 7.10D-04. 44 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 3.54D-09 5.25D-06. 4 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 2.65D-13 6.70D-08. 1 vectors produced by pass 6 Test12= 6.88D-15 1.00D-09 XBig12= 1.52D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.205 -3.126 119.567 -0.664 -0.577 93.860 200.703 -11.660 235.503 -0.902 -0.742 159.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.300S 2017-04-25T01:29:41.000+02:00 -18.80001 -18.76804 -18.75675 -10.02394 -9.99055 -9.95473 -9.91350 -9.91152 -9.89582 -9.89572 -9.89443 -9.89365 -9.89297 -9.89050 -1.00140 -0.95877 -0.92449 -0.74001 -0.72653 -0.70524 -0.68463 -0.64279 -0.59579 -0.56602 -0.53363 -0.51884 -0.49903 -0.49791 -0.44186 -0.44001 -0.43392 -0.42534 -0.42070 -0.39986 -0.39759 -0.38175 -0.36786 -0.36223 -0.36091 -0.35138 -0.34298 -0.33931 -0.32978 -0.32386 -0.31296 -0.30416 -0.30100 -0.29852 -0.28650 -0.28524 -0.27838 -0.27709 -0.25236 -0.22307 -0.20582 -0.07508 -0.04140 0.05614 0.07591 0.08059 0.08670 0.09123 0.10125 0.10934 0.11182 0.11981 0.13291 0.13390 0.15010 0.15112 0.15356 0.16218 0.16365 0.16625 0.16943 0.17714 0.17981 0.18572 0.18703 0.19170 0.19962 0.20145 0.20643 0.22205 0.23133 0.23228 0.23639 0.24280 0.24995 0.25551 0.26748 0.27006 0.27951 0.28315 0.28973 0.29773 0.30120 0.30476 0.31048 0.31496 0.33675 0.35060 0.35417 0.36560 0.37588 0.37886 0.39705 0.39951 0.42285 0.43567 0.44290 0.44710 0.46310 0.47485 0.48263 0.49898 0.50584 0.50936 0.52708 0.53000 0.53890 0.56907 0.64000 0.67071 0.68923 0.72385 0.73523 0.76452 0.79423 0.81494 0.83183 0.83907 0.85799 0.86738 0.87662 0.90855 0.91354 0.94403 0.95974 0.96035 0.97889 0.99611 1.00416 1.00809 1.02926 1.04940 1.06311 1.07355 1.08223 1.09631 1.10647 1.11688 1.14827 1.15660 1.15904 1.17701 1.20562 1.25164 1.25714 1.26247 1.34325 1.43027 1.53056 1.61008 1.64828 1.73174 22.39889 22.43570 22.49037 22.51950 22.56515 22.60249 22.61646 22.64185 22.66850 22.67996 22.68753 41.49099 41.50963 41.54351 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 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 -0.267301 -0.239724 -0.193981 -0.384271 -0.366129 -0.367430 -0.377698 -0.371245 -0.516110 -0.449759 0.236417 -0.068125 -0.226100 -0.672839 0.198696 0.199266 0.190002 0.189183 0.188374 0.188539 0.220480 0.213892 0.216479 0.216709 0.243076 0.244920 0.231192 0.231238 0.168762 0.226867 0.227078 0.229137 0.229291 0.211112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.267301 -0.239724 -0.193981 0.013692 0.013056 0.009484 0.056674 0.061943 -0.028115 0.012671 0.236417 0.100637 0.227845 -0.003299 0.00000 7.22503107e-01 -1.75296652e+00 5.66440799e-02 1.73205494e+02 -3.12597609e+00 1.19566958e+02 -6.63986969e-01 -5.76867909e-01 9.38596737e+01 -7.4606 -0.0005 0.0008 0.0010 3.5280 6.2081 16.9932 31.6406 32.9870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8344 30.8399 32.6773 36.2233 54.7321 77.4284 84.5916 86.2592 126.7914 140.5190 145.9430 155.8403 166.2603 172.7864 241.0184 252.1776 283.5517 341.4336 394.8978 420.6681 489.3047 548.7311 660.3689 675.1538 686.3463 723.0650 732.7454 777.4071 798.6469 813.0670 846.3944 888.4781 908.1575 917.6433 991.3697 1006.0269 1019.5470 1026.5767 1066.2932 1075.5655 1081.5514 1098.9733 1107.7167 1113.5853 1126.3730 1131.0064 1136.2142 1202.7529 1212.9946 1241.3513 1248.4086 1254.2525 1273.6219 1280.8470 1292.6219 1295.0297 1296.7747 1328.4811 1350.8251 1358.3497 1360.0154 1367.7758 1378.9884 1400.6737 1425.1328 1439.6558 1462.0093 1463.8337 1463.8691 1468.6467 1474.4998 1478.6335 1487.2154 1487.5521 1641.0879 1645.5796 2846.8428 2945.3935 2949.1301 2951.5009 2964.2454 2983.0874 2984.0749 2987.2614 2992.6056 2995.1283 2995.2493 2996.9102 3008.9202 3025.4881 3033.1181 3054.7619 3062.4922 3066.9455 3091.6578 3106.8464 4.6474 3.4849 4.5315 2.6526 2.9046 2.2638 2.9087 2.6878 2.1231 1.9729 5.3050 2.1534 4.4144 1.7485 4.3896 1.2635 4.8075 3.9553 3.5811 3.7602 3.3109 2.6683 1.1531 5.8049 4.9654 1.0718 1.1427 1.2590 1.0997 3.5754 1.3198 3.3447 5.4774 1.3135 1.2509 3.8251 3.5080 2.6293 2.9637 2.6070 2.0267 3.4318 1.6158 2.2629 1.6991 2.4443 1.4696 1.5241 1.3221 1.3018 1.1361 1.4069 1.1642 1.0427 1.4435 1.0942 1.1142 1.5064 1.4547 1.5165 1.6733 1.6937 1.2352 1.2679 1.1036 1.0858 1.0758 1.0452 1.0589 1.0869 1.0587 1.0964 1.0790 1.0907 9.7491 7.5221 1.0837 1.0616 1.0591 1.0589 1.0593 1.0955 1.0619 1.0973 1.0601 1.0470 1.0531 1.0960 1.0582 1.1016 1.1008 1.1034 1.1031 1.1066 1.0985 1.1025 0.0002 0.0020 0.0029 0.0021 0.0051 0.0080 0.0123 0.0118 0.0201 0.0230 0.0666 0.0308 0.0719 0.0308 0.1502 0.0473 0.2277 0.2717 0.3290 0.3920 0.4670 0.4734 0.2963 1.5590 1.3781 0.3302 0.3615 0.4483 0.4133 1.3926 0.5570 1.5556 2.6616 0.6517 0.7243 2.2809 2.1484 1.6326 1.9854 1.7769 1.3968 2.4420 1.1682 1.6533 1.2701 1.8422 1.1178 1.2990 1.1461 1.1819 1.0432 1.3040 1.1126 1.0079 1.4211 1.0812 1.1039 1.5664 1.5640 1.6486 1.8235 1.8669 1.3839 1.4655 1.3206 1.3259 1.3548 1.3196 1.3369 1.3812 1.3561 1.4124 1.4061 1.4221 15.4695 12.0013 5.1749 5.4261 5.4273 5.4349 5.4840 5.7440 5.5715 5.7692 5.5936 5.5341 5.5667 5.7997 5.6444 5.9411 5.9670 6.0666 6.0954 6.1326 6.1865 6.2700 0.4432 1.1545 0.2469 0.8588 1.0670 0.8782 1.9110 1.6232 4.2875 0.3136 3.9530 4.0401 5.3731 1.6342 0.4063 1.5255 10.9840 11.0919 1.4979 0.1157 3.5839 1.6300 11.1311 5.1169 5.9239 13.6742 0.9400 1.5381 3.9727 4.3487 1.2833 21.6535 12.1825 0.5539 0.3192 5.3777 7.3702 59.4342 46.3383 0.3199 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