Gaussian 09 GINC-KIMIK2028 CBGUSER 000210674 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.6256999999998 0 1 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000210674.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210674 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 17 35 17 5 7 14 12 7 8 12 9 10 21 22 11 23 24 11 25 26 27 28 13 17 29 30 15 16 18 31 19 32 20 33 20 34 1.723 1.3758 0.9947 1.208 1.3696 1.4091 1.4385 1.3678 1.4001 1.4823 1.4343 1.4837 1.5406 1.1156 1.1096 1.5434 1.1092 1.1114 1.5375 1.1077 1.1056 1.1078 1.1054 1.485 1.5042 1.1161 1.121 1.4062 1.409 1.3962 1.09 1.3941 1.0938 1.397 1.091 1.3985 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 17 5 5 7 4 7 7 8 4 4 6 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 5 5 6 12 12 12 17 17 29 4 4 15 14 14 18 14 14 19 2 2 3 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 7 14 14 12 8 12 12 6 9 9 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 6 13 13 17 29 30 29 30 30 15 16 16 18 31 31 19 32 32 3 13 13 20 33 33 20 34 34 18 19 19 112.9511 111.0065 120.0161 128.9703 106.5216 123.432 105.9939 130.5703 106.411 128.2978 125.285 110.6012 110.2107 109.7298 110.0679 110.3347 105.7903 109.1631 111.4767 109.9362 110.0483 109.7034 106.4775 112.2498 109.255 109.5884 109.5938 109.8414 106.1244 112.0026 109.3643 109.4881 109.4655 109.9894 106.3694 110.065 121.4253 128.5 111.547 109.9261 110.3069 108.9494 110.0213 105.9267 119.7112 119.377 120.9108 119.427 120.7987 119.764 119.4659 120.0563 120.4741 119.7108 109.4532 130.7983 119.1248 120.3482 120.5251 119.0841 120.4028 120.5131 119.0096 119.0185 121.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 7 14 5 5 14 14 5 5 7 7 4 4 8 8 12 12 7 7 7 12 12 12 7 7 8 8 4 4 4 6 6 6 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 5 5 5 6 6 6 12 12 29 29 30 30 4 4 16 16 4 4 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 5 5 7 7 7 7 14 14 14 14 12 12 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 13 12 12 6 9 6 9 15 16 15 16 6 13 4 9 4 9 10 21 22 10 21 22 5 13 5 13 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 17 29 30 17 29 30 2 3 2 3 2 3 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 18 2.1931 -179.8046 0.4449 179.5589 -0.2647 178.8537 -179.278 -0.1595 143.9637 -35.6925 -37.1002 143.2436 -0.4514 -179.4073 179.3399 0.1874 -0.0176 -179.1701 13.2979 135.2365 -108.6542 -167.5151 -45.5765 70.5328 0.2934 179.155 -179.0008 -0.1392 -163.1381 -41.3534 76.4822 15.826 137.6106 -104.5537 -43.1235 78.6596 -165.4561 -165.1459 -43.3629 72.5215 78.4726 -159.7444 -43.86 -45.3348 76.1978 -167.618 -167.979 -46.4463 69.7379 75.1876 -163.2797 -47.0956 61.976 -59.4985 -176.0272 -59.6135 178.9121 62.3834 -175.835 62.6905 -53.8381 -118.4872 120.5485 4.1014 62.766 -58.1983 -174.6454 120.6743 -61.6179 -117.7934 59.9145 -2.0779 175.63 178.8975 -2.279 -1.4517 177.3718 -179.2674 1.4287 1.0806 -178.2232 0.7193 -179.7732 -178.1166 1.3909 0.0137 -179.9721 179.3146 -0.6712 -179.8699 0.3744 0.6235 -179.1322 179.4991 -0.7452 -0.5151 179.2407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10295 LenP2D= 33171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00369 0.00532 0.00561 0.00904 0.01100 0.01303 0.01489 0.01571 0.01888 0.01894 0.02008 0.02063 0.02084 0.02118 0.02125 0.02134 0.02140 0.02147 0.02441 0.02955 0.03558 0.03912 0.04224 0.04267 0.04479 0.04766 0.04853 0.05218 0.05861 0.06004 0.06544 0.07539 0.08082 0.08120 0.08924 0.09077 0.09169 0.10193 0.11185 0.12136 0.12851 0.15257 0.15884 0.15999 0.16023 0.16176 0.17531 0.18460 0.19733 0.21980 0.22036 0.23208 0.23438 0.24077 0.24769 0.24998 0.25192 0.25389 0.26226 0.26584 0.27553 0.27895 0.28199 0.29217 0.31356 0.31670 0.32017 0.32451 0.32542 0.32652 0.32697 0.32837 0.32888 0.33048 0.33079 0.33126 0.33778 0.34132 0.34556 0.34676 0.34854 0.35085 0.35798 0.39065 0.40571 0.40925 0.41800 0.42757 0.44392 0.44909 0.45674 0.46113 0.47825 0.48534 0.49474 0.49934 0.52961 0.93772 RFO step: Lambda=-3.47476192D-07. 1 2 0.00101314 0.00000082 0.00000085 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.44781 2.65534 1.88184 2.35921 2.65427 2.64973 2.69938 2.57677 2.64941 2.85384 2.70852 2.84839 2.93311 2.08946 2.09819 2.93575 2.09183 2.09769 2.92653 2.09423 2.09004 2.09376 2.09033 2.83977 2.87943 2.09543 2.08604 2.67907 2.68165 2.66768 2.06301 2.66166 2.06363 2.65800 2.06663 2.66291 2.06673 1.90371 1.94406 2.05864 2.27983 1.82581 2.15403 1.84480 2.28435 1.86037 2.24132 2.18030 1.92589 1.91953 1.92238 1.91963 1.91115 1.86433 1.90286 1.94299 1.93238 1.92294 1.89806 1.86402 1.94826 1.90740 1.91535 1.90264 1.92039 1.86796 1.94683 1.90911 1.90362 1.90800 1.92417 1.87048 1.94966 2.07123 2.26225 1.99968 1.94202 1.91358 1.86060 1.88823 1.85306 2.12132 2.07330 2.08834 2.09810 2.11073 2.07388 2.09917 2.07405 2.10991 2.12700 1.91717 2.23888 2.08035 2.09952 2.10319 2.08033 2.10055 2.10229 2.08109 2.08227 2.11979 0.00108 3.12653 0.01219 3.11884 -0.01233 3.07829 -3.11325 -0.02263 2.72893 -0.38953 -0.45554 2.70919 -0.00742 -3.13981 -3.13906 0.05124 0.00718 -3.08570 0.20421 2.32504 -1.90788 -2.94331 -0.82247 1.22779 0.00020 3.13132 -3.13626 -0.00514 -2.82598 -0.70096 1.36978 0.25603 2.38104 -1.83140 -0.76339 1.34262 -2.89721 -2.88417 -0.77815 1.26520 1.35538 -2.82179 -0.77843 -0.81320 1.29976 -2.94277 -2.95032 -0.83736 1.20329 1.29538 -2.87484 -0.83419 1.11939 -0.99422 -3.04612 -0.98941 -3.10301 1.12826 -3.03288 1.13670 -0.91521 -2.02860 2.14255 0.09797 1.12409 -0.98794 -3.03253 2.96236 -0.19671 -1.16456 1.95957 0.82202 -2.33704 3.13931 -0.03558 -0.02562 3.08269 3.13666 0.00589 0.01776 -3.11301 0.01383 3.13817 -3.09517 0.02917 0.00174 3.13906 3.13228 -0.01358 3.14013 0.00603 0.01583 -3.11827 3.13528 -0.01381 -0.00204 3.13205 -0.00006 -0.00022 0.00001 -0.00017 0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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-0.00005 0.00005 -0.00004 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 -0.00002 -0.00005 -0.00002 0.00009 0.00003 0.00002 -0.00002 -0.00004 -0.00008 0.00001 0.00003 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00018 -0.00004 0.00004 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00004 0.00001 -0.00010 0.00006 -0.00014 0.00008 -0.00008 0.00011 0.00003 -0.00014 -0.00005 0.00017 -0.00013 -0.00003 -0.00009 0.00001 0.00009 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00003 -0.00007 0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00005 0.00029 -0.00033 -0.00028 0.00025 0.00007 0.00005 -0.00004 -0.00004 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00007 0.00003 -0.00003 -0.00001 0.00020 -0.00021 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0.00044 0.00024 0.00024 -0.00018 -0.00038 -0.00038 -0.00016 -0.00006 -0.00013 -0.00037 -0.00027 -0.00034 -0.00010 0.00000 -0.00007 0.00024 0.00024 0.00015 0.00030 0.00029 0.00021 0.00040 0.00040 0.00031 -0.00009 -0.00007 0.00004 -0.00017 -0.00015 -0.00004 -0.00004 -0.00002 0.00008 -0.00236 -0.00275 -0.00252 -0.00134 -0.00173 -0.00150 -0.00181 -0.00258 -0.00176 -0.00253 -0.00155 -0.00231 0.00014 0.00013 -0.00008 -0.00009 -0.00003 -0.00005 0.00019 0.00017 -0.00005 0.00005 -0.00004 0.00006 -0.00017 0.00001 -0.00014 0.00004 0.00007 0.00008 -0.00003 -0.00003 0.00004 0.00003 -0.00014 -0.00015 -0.00018 -0.00046 0.00001 -0.00020 0.00010 0.00002 0.00014 -0.00003 0.00010 -0.00006 0.00005 -0.00003 -0.00001 0.00006 -0.00006 -0.00008 0.00001 -0.00001 -0.00016 0.00000 0.00001 -0.00001 0.00001 0.00020 -0.00029 -0.00003 0.00008 -0.00007 0.00004 0.00002 -0.00005 0.00000 -0.00002 -0.00012 -0.00004 -0.00011 -0.00004 0.00010 -0.00004 -0.00018 0.00025 0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00007 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-0.00116 -0.00004 -0.00048 -0.00040 -0.00104 -0.00340 -0.00083 -0.00318 -0.00065 -0.00300 0.00015 0.00010 -0.00015 -0.00020 0.00001 -0.00011 0.00030 0.00018 -0.00005 0.00006 0.00000 0.00010 -0.00024 -0.00008 -0.00012 0.00004 0.00006 0.00011 -0.00005 0.00000 0.00009 0.00003 -0.00007 -0.00012 3.44763 2.65488 1.88185 2.35902 2.65436 2.64974 2.69953 2.57673 2.64951 2.85378 2.70857 2.84836 2.93310 2.08952 2.09813 2.93567 2.09184 2.09768 2.92637 2.09423 2.09005 2.09375 2.09034 2.83997 2.87914 2.09540 2.08612 2.67900 2.68169 2.66770 2.06296 2.66166 2.06361 2.65788 2.06659 2.66280 2.06669 1.90381 1.94402 2.05845 2.28008 1.82588 2.15402 1.84483 2.28433 1.86036 2.24139 2.18021 1.92589 1.91968 1.92240 1.91955 1.91119 1.86418 1.90295 1.94301 1.93245 1.92272 1.89809 1.86401 1.94821 1.90746 1.91546 1.90265 1.92032 1.86790 1.94685 1.90909 1.90369 1.90795 1.92420 1.87043 1.94961 2.07120 2.26232 1.99944 1.94205 1.91344 1.86105 1.88816 1.85304 2.12143 2.07320 2.08832 2.09809 2.11081 2.07381 2.09917 2.07404 2.10993 2.12713 1.91701 2.23887 2.08034 2.09952 2.10319 2.08029 2.10055 2.10233 2.08105 2.08226 2.11986 0.00330 3.12657 0.01179 3.11915 -0.01172 3.07818 -3.11345 -0.02355 2.72959 -0.38857 -0.45402 2.71100 -0.00737 -3.13914 -3.13952 0.05146 0.00664 -3.08556 0.20424 2.32508 -1.90792 -2.94318 -0.82234 1.22784 0.00052 3.13092 -3.13602 -0.00562 -2.82545 -0.70063 1.37016 0.25572 2.38053 -1.83185 -0.76355 1.34248 -2.89733 -2.88447 -0.77843 1.26494 1.35529 -2.82187 -0.77849 -0.81307 1.29983 -2.94274 -2.95014 -0.83724 1.20338 1.29568 -2.87461 -0.83400 1.11944 -0.99412 -3.04594 -0.98940 -3.10296 1.12840 -3.03276 1.13686 -0.91496 -2.02940 2.14132 0.09681 1.12405 -0.98842 -3.03293 2.96131 -0.20010 -1.16538 1.95639 0.82137 -2.34005 3.13945 -0.03548 -0.02577 3.08248 3.13667 0.00578 0.01806 -3.11283 0.01378 3.13823 -3.09517 0.02927 0.00150 3.13898 3.13216 -0.01354 3.14019 0.00614 0.01578 -3.11826 3.13537 -0.01378 -0.00211 3.13193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000029 0.004620 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.046084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 17 35 17 5 7 14 12 7 8 12 9 10 21 22 11 23 24 11 25 26 27 28 13 17 29 30 15 16 18 31 19 32 20 33 20 34 1.8245 1.4051 0.9958 1.2484 1.4046 1.4022 1.4285 1.3636 1.402 1.5102 1.4333 1.5073 1.5521 1.1057 1.1103 1.5535 1.1069 1.11 1.5487 1.1082 1.106 1.108 1.1062 1.5027 1.5237 1.1089 1.1039 1.4177 1.4191 1.4117 1.0917 1.4085 1.092 1.4066 1.0936 1.4091 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 17 5 5 7 4 7 7 8 4 4 6 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 5 5 6 12 12 12 17 17 29 4 4 15 14 14 18 14 14 19 2 2 3 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 7 14 14 12 8 12 12 6 9 9 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 6 13 13 17 29 30 29 30 30 15 16 16 18 31 31 19 32 32 3 13 13 20 33 33 20 34 34 18 19 19 109.0743 111.3863 117.9513 130.6245 104.6111 123.417 105.699 130.8834 106.5913 128.4184 124.9222 110.3452 109.9812 110.144 109.9867 109.5006 106.8183 109.0258 111.325 110.7174 110.1765 108.7507 106.8002 111.6272 109.2862 109.7414 109.013 110.0301 107.0262 111.5452 109.3837 109.0692 109.3205 110.2471 107.1708 111.7074 118.6728 129.6172 114.5734 111.2694 109.6398 106.6045 108.1874 106.1723 121.5425 118.7911 119.6532 120.2124 120.936 118.8247 120.2734 118.8344 120.8892 121.8683 109.8459 128.2783 119.1952 120.2935 120.5039 119.1941 120.3528 120.4526 119.2379 119.3055 121.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 35 35 7 14 5 5 14 14 5 5 7 7 4 4 8 8 12 12 7 7 7 12 12 12 7 7 8 8 4 4 4 6 6 6 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 5 5 5 6 6 6 12 12 29 29 30 30 4 4 16 16 4 4 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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76.9267 -165.9977 -165.2507 -44.5849 72.4907 77.6576 -161.6766 -44.601 -46.5928 74.471 -168.6085 -169.0408 -47.977 68.9436 74.2199 -164.7163 -47.7958 64.1362 -56.9644 -174.5301 -56.689 -177.7896 64.6447 -173.7711 65.1282 -52.4374 -116.2303 122.7593 5.613 64.4055 -56.6049 -173.7512 169.7305 -11.2704 -66.7241 112.275 47.0981 -133.9028 179.869 -2.0383 -1.4678 176.6248 179.7174 0.3376 1.0174 -178.3624 0.7923 179.8038 -177.3403 1.6711 0.0995 179.8548 179.4664 -0.7783 179.9164 0.3457 0.907 -178.6636 179.6382 -0.7915 -0.1168 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 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89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97428 1.01003 1.08674 0.92433 1.78354 1.80261 1.80294 0.22824 0.22728 0.22723 0.68622 0.92237 0.92685 0.52930 0.95116 0.95593 1.13233 0.85941 0.95368 0.87279 1.19539 1.12851 1.13799 0.43285 0.33479 0.36353 1.13244 0.85924 0.97304 0.82777 1.08265 1.19014 1.14369 0.32585 0.32175 0.35791 1.15923 0.83090 0.82837 0.76330 0.97381 0.95672 1.13132 0.13287 0.13449 0.41132 1.15994 0.83006 0.89646 0.83244 0.90100 1.02869 0.92370 0.02565 0.19954 0.28732 1.17427 0.81383 0.74395 0.44514 0.90811 0.90103 0.82337 -0.01023 -0.07196 0.22577 1.17431 0.81398 0.75274 0.33303 0.89032 0.84859 0.84834 -0.04091 -0.07064 0.19631 1.17419 0.81418 0.71842 0.66034 0.91078 0.87193 0.91857 0.17948 0.07907 0.19741 1.17422 0.81421 0.72284 0.62361 0.91306 0.86231 0.91953 0.16701 0.08366 0.19344 1.17428 0.81426 0.72230 0.62865 0.87577 0.88232 0.90383 0.09917 0.13280 0.19031 1.17428 0.81423 0.72166 0.63814 0.85759 0.88870 0.91389 0.05217 0.16198 0.19974 1.17429 0.81400 0.75646 0.37235 0.85804 0.90139 0.83903 -0.04376 0.04267 0.23095 1.17414 0.81418 0.72259 0.70034 0.88859 0.95355 0.88564 0.11828 0.18856 0.13103 1.17435 0.81410 0.76595 0.30242 0.80562 0.89356 0.88955 -0.07207 0.02326 -0.05219 1.17433 0.81405 0.75368 0.52522 0.92554 0.85788 0.85624 0.04647 0.19459 0.18075 1.17435 0.81405 0.75504 0.53804 0.92605 0.84716 0.85503 0.08851 0.17363 0.20318 1.17462 0.81388 0.81377 0.21080 0.81792 0.79830 0.83889 0.13569 0.05863 0.13163 1.17434 0.81406 0.75130 0.52033 0.92594 0.84394 0.86373 0.03834 0.13004 0.14796 1.17435 0.81407 0.75294 0.51325 0.92272 0.85314 0.85490 0.00114 0.17343 0.12701 1.17437 0.81399 0.75476 0.61095 0.79536 0.89715 0.90866 -0.05701 0.14102 0.13051 0.50240 0.21534 0.51237 0.27789 0.51031 0.24606 0.51201 0.27765 0.51356 0.27561 0.51520 0.27322 0.51325 0.27416 0.51511 0.27448 0.50103 0.25779 0.49624 0.23659 0.51610 0.23666 0.50926 0.20996 0.51330 0.23047 0.51276 0.22908 0.47247 0.15468 -0.8827 -1.6897 -0.1194 1.9101 -129.5827 -117.3828 -117.2110 -6.8237 1.0272 -2.2771 -8.1905 4.0094 4.1811 -6.8237 1.0272 -2.2771 -178.7718 1.5140 9.7099 -52.1604 37.7515 2.6312 -43.1611 16.2434 7.5086 -32.2773 -8626.0576 -2208.7761 -400.8513 -507.7364 -37.5058 -234.3131 67.7386 -19.4930 54.3844 -1592.5951 -1333.7443 -392.5713 52.3794 -78.7688 -125.4279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.221577 0.000000 10.376740 2.320647 0.000000 6.063849 5.801792 4.702342 0.000000 6.816329 4.622985 3.964137 1.404578 0.000000 8.277474 4.668707 3.306575 2.248197 2.315027 0.000000 7.073138 5.855498 4.418687 1.402175 2.318465 1.402007 0.000000 9.632616 4.912269 3.393420 3.704180 3.789909 1.510189 2.564839 0.000000 7.194740 7.195431 5.545256 2.620059 3.783681 2.580134 1.507302 3.097343 0.000000 9.672755 6.349908 4.549383 4.226266 4.756360 2.513902 2.848763 1.552134 2.564924 0.000000 8.678942 7.333469 5.665344 3.841222 4.727057 2.853713 2.492418 2.565013 1.553533 1.548651 0.000000 8.089311 3.750131 2.956257 2.190529 1.363567 1.433287 2.259955 2.677396 3.724704 3.913078 4.243719 0.000000 9.258104 2.397899 2.497444 3.621864 2.466551 2.656949 3.736863 3.380010 5.157782 4.851115 5.458341 1.502740 0.000000 4.635716 6.994345 5.972933 1.428453 2.427791 3.655146 2.571925 5.065889 3.270408 5.378771 4.716865 3.536856 4.868459 0.000000 4.110382 8.127030 6.819231 2.483781 3.707548 4.439707 3.128610 5.669978 3.203416 5.602466 4.748651 4.654206 6.068600 1.417704 0.000000 4.109854 7.263602 6.654510 2.450875 2.811674 4.625913 3.772595 6.104725 4.608214 6.619548 5.982031 4.126627 5.197778 1.419070 2.452415 0.000000 10.226999 1.405144 1.248443 4.577487 3.550303 3.334956 4.512870 3.656941 5.821562 5.052347 6.000382 2.546453 1.523730 5.841350 6.892894 6.302001 0.000000 2.795373 9.327133 8.119105 3.769365 4.855040 5.828075 4.523721 7.074073 4.495804 6.965237 6.012205 5.937041 7.293037 2.452936 1.411677 2.830360 8.152362 0.000000 2.798453 8.578732 7.975482 3.745452 4.206157 5.969140 4.990066 7.425727 5.585930 7.806696 7.029032 5.529267 6.581186 2.452110 2.830662 1.408489 7.653369 2.456153 0.000000 1.824502 9.511137 8.613044 4.239395 5.035963 6.456170 5.274348 7.826038 5.521296 7.937720 7.023312 6.282745 7.494563 2.811226 2.430703 2.430179 8.467952 1.406553 1.409150 0.000000 10.319530 4.272481 2.591702 4.331853 4.185758 2.155092 3.345287 1.105695 3.984321 2.192002 3.507097 2.951061 3.269650 5.723148 6.357363 6.721113 3.076356 7.767506 8.065364 8.505305 0.000000 10.155991 5.080359 3.997624 4.273085 4.241981 2.160641 3.219235 1.110313 3.714154 2.189174 2.956624 3.084439 3.539667 5.620886 6.324623 6.533169 4.001973 7.696330 7.867960 8.358872 1.779263 0.000000 6.557383 7.996647 6.504734 2.876388 4.164196 3.385206 2.170443 4.016927 1.106948 3.516168 2.196607 4.353313 5.814859 3.115871 2.871626 4.349974 6.658460 3.977404 5.150833 4.978803 4.981586 4.452538 0.000000 7.140130 7.580131 5.714445 3.083755 4.283976 3.212245 2.165173 3.665945 1.110050 2.915834 2.180449 4.301068 5.722411 3.534975 3.125648 4.949478 6.179061 4.352043 5.803235 5.541762 4.354549 4.469960 1.779848 0.000000 9.641299 6.454429 4.391155 4.383112 4.956852 2.898003 3.091378 2.184840 2.770246 1.108219 2.178237 4.205050 5.157991 5.458442 5.533046 6.768969 5.124751 6.877729 7.905306 7.935316 2.428519 3.083309 3.822767 2.688119 0.000000 10.696073 6.859029 5.140328 5.289218 5.754287 3.457657 3.911101 2.189075 3.520353 1.106001 2.189721 4.803548 5.559008 6.445728 6.649069 7.667129 5.661734 7.989716 8.855313 8.978781 2.611378 2.429159 4.359684 3.858554 1.780218 0.000000 8.884019 7.461170 6.070503 4.082500 4.858218 3.075023 2.854158 2.777915 2.187148 2.182042 1.107970 4.349998 5.474629 4.958440 5.154199 6.072741 6.208611 6.366978 7.133647 7.241573 3.835321 2.747295 2.453996 3.083254 3.092213 2.553760 0.000000 9.030110 8.343462 6.560985 4.735781 5.736349 3.920887 3.440132 3.522456 2.181721 2.192615 1.106154 5.316292 6.539463 5.433434 5.203708 6.745092 7.001496 6.352013 7.668500 7.480952 4.354649 3.898122 2.582041 2.425338 2.549330 2.485824 1.781801 0.000000 9.937865 2.671606 3.116416 4.258031 3.222818 2.996198 4.187548 3.384916 5.495187 4.923983 5.543991 2.167189 1.108852 5.533487 6.741000 5.845228 2.125313 7.978692 7.233908 8.173907 3.338760 3.189727 6.105210 6.199244 5.425930 5.465531 5.369172 6.631297 0.000000 9.012611 2.541662 3.234838 3.895907 2.535217 3.514735 4.362471 4.428719 5.849654 5.860935 6.332200 2.142871 1.103886 4.926438 6.232641 4.956150 2.142504 7.326210 6.270287 7.325862 4.360655 4.566950 6.390416 6.403035 6.141150 6.616768 6.316178 7.419897 1.769173 0.000000 4.956267 8.214775 6.647732 2.740900 4.073407 4.246784 2.897000 5.273476 2.578854 4.951306 4.093875 4.758924 6.225679 2.189288 1.091699 3.448340 6.898749 2.161177 3.921514 3.413890 5.948907 6.015616 2.387509 2.218365 4.769032 5.967707 4.674901 4.406630 6.879108 6.562373 0.000000 4.979099 6.599553 6.317269 2.650205 2.455594 4.544367 3.996130 6.032332 5.076579 6.785616 6.304876 3.757592 4.584086 2.168184 3.434626 1.092025 5.780536 3.922166 2.180740 3.428376 6.582167 6.353440 4.930870 5.545593 7.017820 7.800497 6.293480 7.181892 5.185547 4.178129 4.343589 0.000000 2.925956 10.222913 8.864164 4.658398 5.825169 6.571252 5.217922 7.705070 4.919162 7.398384 6.380288 6.827724 8.223213 3.445464 2.178608 3.923882 9.005205 1.093615 3.445486 2.176232 8.400205 8.369413 4.360546 4.599269 7.228887 8.379888 6.811771 6.541853 8.911063 8.319845 2.489854 5.015645 0.000000 2.929105 8.993861 8.635553 4.625358 4.853484 6.792569 5.922773 8.270327 6.605115 8.759388 8.008765 6.194590 7.084485 3.445247 3.924296 2.176410 8.198510 3.444849 1.093665 2.178068 8.884860 8.646471 6.158585 6.872435 8.896957 9.798446 8.041155 8.684162 7.706131 6.623234 5.014991 2.521809 4.345487 0.000000 11.904508 0.995827 2.392679 6.493403 5.390189 5.271738 6.465588 5.357131 7.734266 6.698459 7.815093 4.496578 3.269604 7.689561 8.740801 8.031443 1.969938 9.952743 9.329072 10.200465 4.556159 5.601302 8.608245 8.017972 6.684782 7.142176 8.031634 8.769355 3.562639 3.482443 8.751664 7.424678 10.801779 9.773162 0.000000 0.5436204 0.1425187 0.1176451 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10241 LenP2D= 32923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.03416951274 -1299.04406866667 -0.009899153922 -1299.32221329636 -0.278144629690 -1299.19730688551 0.124906410845 -1299.41728925192 -0.219982366410 -1299.42656442437 -0.009275172445 -1299.42753475666 -0.000970332293 -1299.42777573273 -0.000240976073 -1299.42778499896 -0.000009266233 -1299.42777868119 0.000006317774 -1299.42777799897 0.000000682217 -1299.42777899767 -0.000000998699 -1299.42777919931 -0.000000201641 -1299.42777922784 -0.000000028528 -1299.42777923099 -0.000000003147 -1299.42777923116 -0.000000000174 -1299.42777923117 -0.000000000010 -1299.42777923116 0.000000000012 -1299.42777923 18 1.294855926015e+03 -6.219613135934e+03 2.040441682115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47270057e-01 -6.64775654e-01 -4.69718464e-02 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046762873 0.006214991 0.003089980 0.003767477 0.030426674 0.003992276 -0.030958544 -0.057491125 0.023096472 0.003354516 -0.017766009 0.004892133 -0.009399416 0.025757023 -0.007408371 0.009554941 0.009471789 0.000426276 -0.001184942 0.011993595 -0.000848876 -0.017769001 -0.004317433 0.003016988 0.009412656 -0.007077022 0.002676840 -0.004730261 -0.004356401 0.002375965 0.001250982 -0.006176271 -0.002074127 0.020731668 -0.014392404 0.001728329 0.002361793 0.013402580 -0.019939801 -0.017515653 -0.001747095 -0.002801520 -0.004875525 -0.003772851 0.001786419 -0.009360195 0.003749816 -0.004423340 0.015913684 0.043940186 -0.018336690 0.002096959 -0.004842557 0.004976828 0.001247827 0.005142658 -0.004013964 -0.022997000 -0.003295865 -0.001320104 0.005061027 -0.003225040 -0.004455359 -0.000505865 -0.001549883 -0.000726919 -0.000266353 0.000000429 0.001251393 -0.000547064 -0.002533493 -0.000731768 0.001362716 0.000505123 0.000609875 -0.000223832 -0.000594047 -0.000352434 -0.000368213 0.000941796 -0.000455126 0.000795392 -0.000393017 0.000670126 -0.000261422 -0.000429201 0.005529393 -0.003186448 -0.011384443 0.005826361 -0.000862481 -0.000549151 0.001007310 -0.001235854 -0.001486632 0.001126233 0.001564903 -0.000462650 0.001265728 0.001305948 0.000846020 -0.000844297 -0.000297290 -0.004550089 -0.000612225 0.057491125 0.012042707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.44288765526 -1299.44306007919 -0.000172423926 -1299.44305641199 0.000003667202 -1299.44306166328 -0.000005251300 -1299.44318189645 -0.000120233166 -1299.44318169322 0.000000203233 -1299.44318218320 -0.000000489984 -1299.44318235157 -0.000000168364 -1299.44318242171 -0.000000070140 -1299.44318242285 -0.000000001148 -1299.44318242294 -0.000000000084 -1299.44318242295 -0.000000000012 -1299.44318242 12 1.294102849164e+03 -6.180113948170e+03 2.021120153751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703641 -18.815882 -18.774322 -14.080330 -14.018411 -10.046351 -9.969689 -9.965809 -9.943012 -9.932279 -9.929038 -9.927629 -9.926375 -9.925694 -9.919731 -9.918611 -9.904749 -9.904160 -9.900946 -9.899242 -9.182653 -7.008402 -6.994682 -6.994364 -1.022659 -0.963180 -0.942950 -0.819416 -0.792595 -0.767739 -0.752764 -0.709050 -0.701630 -0.692280 -0.682687 -0.651090 -0.587878 -0.585153 -0.575486 -0.556216 -0.536046 -0.508480 -0.500126 -0.482839 -0.449835 -0.443260 -0.436376 -0.427854 -0.418474 -0.414700 -0.411145 -0.399963 -0.395471 -0.389301 -0.387624 -0.371891 -0.363914 -0.355172 -0.354378 -0.346779 -0.344268 -0.339792 -0.336738 -0.325632 -0.297456 -0.294415 -0.292156 -0.286618 -0.280732 -0.269855 -0.247763 -0.245788 -0.239576 -0.238644 -0.210496 -0.197350 -0.062760 -0.056746 -0.055059 -0.015880 -0.011051 0.020938 0.034842 0.075684 0.080769 0.086091 0.088313 0.094713 0.102778 0.114576 0.129282 0.135520 0.137373 0.141466 0.144795 0.152216 0.155038 0.158698 0.164537 0.165866 0.169239 0.178820 0.183343 0.186703 0.192143 0.199138 0.209847 0.213985 0.219534 0.233747 0.237092 0.241227 0.256704 0.259835 0.267104 0.276334 0.280167 0.290832 0.296779 0.299545 0.310338 0.321593 0.323453 0.333543 0.334778 0.346193 0.350089 0.353340 0.355679 0.364156 0.371762 0.377658 0.379357 0.384940 0.390368 0.398170 0.404742 0.408004 0.415468 0.416297 0.420981 0.427647 0.443472 0.447531 0.458856 0.468598 0.474888 0.485251 0.499142 0.505370 0.508973 0.518648 0.523307 0.543662 0.557015 0.580558 0.584839 0.598198 0.607491 0.612875 0.619720 0.621921 0.627078 0.647944 0.665447 0.670337 0.688022 0.688748 0.714044 0.725404 0.739604 0.743820 0.759665 0.783414 0.787949 0.817318 0.851797 0.863564 0.874039 0.879003 0.908092 0.928369 0.933360 0.946273 0.965632 0.972455 0.988613 1.002901 1.010287 1.012104 1.034929 1.049079 1.084413 1.094993 1.108218 1.115017 1.124629 1.129261 1.143106 1.167808 1.202048 1.209114 1.231518 1.260901 1.292995 1.349884 1.357905 1.406804 1.425483 1.489528 1.503242 1.530933 1.566008 1.691683 5.874323 5.905924 5.909271 8.806260 22.266642 22.348629 22.443200 22.514361 22.550862 22.560200 22.597306 22.605303 22.620856 22.646273 22.673152 22.679747 22.685810 22.762239 22.788296 31.508691 31.555094 41.443972 41.525147 217.707884 137.016899 29.116195 29.117016 22.044881 22.047194 15.957964 15.956556 15.956267 15.954477 15.953494 15.954625 15.954745 15.954380 15.954870 15.954331 15.957024 15.958260 15.952629 15.957153 15.958405 21.398097 20.479100 20.497544 20.497555 2.511811 1.899968 2.858591 1.739426 2.114867 1.523254 2.092454 1.700967 1.614196 1.700140 1.524298 1.960610 1.530058 1.790230 1.519450 1.668275 1.552080 1.596336 1.379162 1.271660 1.568017 1.693257 1.309121 1.331170 1.683092 1.330863 1.698101 1.190310 1.416039 1.300866 1.226624 1.310331 1.367537 1.342700 1.399320 1.739652 2.029991 1.606812 1.367968 1.363042 1.400335 1.423488 1.416973 1.599112 2.135626 2.376890 1.875731 1.268344 1.832760 2.272263 1.508742 1.568852 1.681734 2.224323 1.399109 2.581758 2.026237 1.629420 1.547218 1.352393 1.504139 1.238147 1.614556 1.314918 1.495141 1.480467 1.723514 1.705540 1.336521 1.433443 1.355265 1.638780 1.264297 1.263667 1.412797 1.720398 1.370091 1.444486 1.586628 1.136092 1.589391 1.773662 1.421569 1.140385 1.477244 1.677166 1.395452 1.539034 1.690383 1.355574 1.366871 1.764041 1.527325 1.412660 1.334374 1.571344 1.563896 1.470815 1.496147 1.577396 1.887213 1.835503 2.006739 1.748215 1.762240 1.578375 1.604112 1.810435 2.082244 1.686926 1.939108 1.908258 1.931858 1.805683 2.077079 1.987253 2.040541 1.874809 1.944351 1.938995 2.122260 3.056806 2.100041 2.241661 2.093161 2.841310 2.272529 2.412249 2.308106 2.244817 1.961319 2.322067 2.620553 2.240811 2.103293 2.666490 2.364636 2.724417 2.633274 2.667851 2.363104 2.309762 3.087440 2.357159 2.360008 2.644367 2.323445 2.303433 2.251718 2.599343 2.719805 2.568090 2.587404 3.052534 2.960158 2.774891 2.719765 2.924918 2.985023 2.919178 2.987509 2.943678 2.906171 2.987534 2.749691 2.840196 2.880178 3.043629 2.874150 3.257035 2.887537 2.661153 2.859965 2.745859 2.774085 2.931296 2.754551 2.606893 3.063002 2.813792 2.672349 2.724194 2.883829 3.146588 2.900089 3.551650 3.481266 3.918437 4.801369 5.189217 16.519311 16.515047 16.580452 34.860186 57.408595 57.412478 57.405286 57.408102 57.414292 57.410783 57.413993 57.399057 57.401094 57.387157 57.377180 57.388716 57.392451 57.383143 57.396095 80.085869 80.050867 105.854734 105.842287 561.919482 1.294102849164D+03 PT8906.100S 2017-11-20T21:39:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O 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1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08761 0.92808 1.78233 1.80251 1.80272 0.22889 0.22750 0.22771 0.66353 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-0.058994 -0.412881 -0.229502 -0.311362 -0.096311 0.051709 0.267434 -0.507462 -0.484997 -0.420877 -0.423426 0.093231 -0.593639 0.407103 -0.323906 -0.369875 0.197022 -0.216527 -0.192380 -0.117941 0.252336 0.209226 0.247378 0.215450 0.213831 0.211290 0.212293 0.211706 0.261178 0.279253 0.250931 0.289052 0.254653 0.256886 0.378120 0.00000 -9.59835030e-01 -9.13618461e-01 -3.37261084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4397 -2.3222 -0.8572 3.4755 -126.7304 -113.6680 -124.6906 -5.7917 3.2389 -3.0546 -5.0341 8.0283 -2.9942 -5.7917 3.2389 -3.0546 -288.8288 0.0252 -3.2819 -51.7809 18.0868 4.9537 -33.6126 2.2026 8.7713 -30.6363 -8616.1438 -2295.2343 -385.0389 -537.4036 -74.0048 -202.7749 86.9445 20.2446 64.3257 -1651.3765 -1487.8025 -434.0219 63.8671 -83.1383 -75.6943 0 -1299.4431824 9.034E-9 5.214E-5 -3.7427213,5.9688639,-2.2261426,-4.3059983,2.4080347,-2.2710519 C01 [X(C15H15Cl1N2O2)] -0.959835 -0.9136185 -0.3372611 @ -0.000063535 -0.000011319 -0.000002746 0.000103213 -0.000226019 -0.000004349 -0.000055098 0.000028157 -0.000187045 0.000002528 -0.000056089 -0.000091181 -0.000015401 0.000010492 -0.000008146 -0.000027239 -0.000006799 -0.000047556 0.000009898 -0.000010255 0.000107108 0.000047854 0.000001164 -0.000036191 -0.000039831 0.000024287 0.000006480 0.000028023 0.000011107 -0.000021450 -0.000006594 0.000015338 0.000023143 -0.000016308 -0.000035746 0.000088126 -0.000186937 0.000007100 0.000015315 0.000060456 -0.000015373 0.000026363 -0.000034917 0.000011204 -0.000017468 -0.000004095 0.000020983 0.000011340 0.000096546 0.000201379 0.000179272 0.000048819 0.000027920 -0.000003661 0.000051368 -0.000010172 0.000004489 -0.000016282 -0.000002310 0.000000015 -0.000012005 -0.000003442 0.000005566 -0.000000564 0.000007747 0.000016555 -0.000003795 -0.000011250 -0.000011509 0.000002594 -0.000005189 -0.000007588 -0.000001823 -0.000007980 0.000001594 0.000006943 -0.000010013 0.000006965 -0.000000788 -0.000001527 0.000003798 -0.000002789 -0.000006879 -0.000008550 0.000032719 0.000012738 -0.000050269 -0.000003789 0.000016952 -0.000000152 0.000013873 0.000011804 -0.000007381 0.000001472 -0.000001724 0.000004770 -0.000007845 0.000008381 -0.000011674 -0.000008203 -0.000008666 0.000007430 0.000001533 0.000014000 0.000008587 275.6256999999998 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210674 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28104.inp" -scrdir="/scratch/" chk=000210674-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 000210674 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000068 0.019984 0.008004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.4477353817 238 552 238 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.221578 0.000000 10.376740 2.320647 0.000000 6.063849 5.801792 4.702342 0.000000 6.816330 4.622985 3.964137 1.404578 0.000000 8.277474 4.668707 3.306575 2.248197 2.315026 0.000000 7.073138 5.855498 4.418688 1.402176 2.318466 1.402007 0.000000 9.632617 4.912269 3.393420 3.704180 3.789910 1.510189 2.564839 0.000000 7.194740 7.195431 5.545256 2.620060 3.783682 2.580134 1.507301 3.097343 0.000000 9.672755 6.349907 4.549383 4.226267 4.756360 2.513902 2.848763 1.552133 2.564924 0.000000 8.678942 7.333468 5.665344 3.841222 4.727057 2.853713 2.492417 2.565013 1.553533 1.548651 0.000000 8.089310 3.750131 2.956257 2.190528 1.363567 1.433286 2.259955 2.677396 3.724703 3.913078 4.243718 0.000000 9.258104 2.397899 2.497445 3.621864 2.466550 2.656948 3.736864 3.380011 5.157781 4.851115 5.458341 1.502740 0.000000 4.635716 6.994345 5.972933 1.428452 2.427792 3.655146 2.571925 5.065889 3.270408 5.378771 4.716864 3.536856 4.868458 0.000000 4.110383 8.127029 6.819231 2.483781 3.707548 4.439706 3.128609 5.669978 3.203416 5.602466 4.748650 4.654206 6.068599 1.417704 0.000000 4.109855 7.263602 6.654510 2.450875 2.811674 4.625912 3.772595 6.104725 4.608214 6.619548 5.982030 4.126627 5.197778 1.419070 2.452415 0.000000 10.227000 1.405144 1.248443 4.577487 3.550303 3.334956 4.512870 3.656942 5.821562 5.052347 6.000382 2.546453 1.523730 5.841350 6.892893 6.302001 0.000000 2.795373 9.327133 8.119106 3.769365 4.855041 5.828075 4.523722 7.074074 4.495804 6.965238 6.012204 5.937041 7.293037 2.452937 1.411678 2.830360 8.152362 0.000000 2.798453 8.578733 7.975483 3.745452 4.206158 5.969140 4.990067 7.425728 5.585931 7.806696 7.029031 5.529267 6.581186 2.452111 2.830662 1.408490 7.653370 2.456153 0.000000 1.824502 9.511137 8.613045 4.239395 5.035964 6.456170 5.274349 7.826039 5.521296 7.937720 7.023312 6.282745 7.494563 2.811226 2.430704 2.430179 8.467952 1.406553 1.409149 0.000000 10.319530 4.272480 2.591702 4.331853 4.185758 2.155092 3.345287 1.105696 3.984321 2.192002 3.507098 2.951061 3.269650 5.723148 6.357363 6.721113 3.076356 7.767506 8.065364 8.505305 0.000000 10.155990 5.080359 3.997624 4.273085 4.241980 2.160640 3.219235 1.110312 3.714153 2.189173 2.956623 3.084439 3.539667 5.620885 6.324622 6.533168 4.001973 7.696330 7.867960 8.358872 1.779263 0.000000 6.557382 7.996647 6.504735 2.876389 4.164196 3.385206 2.170443 4.016928 1.106949 3.516168 2.196607 4.353313 5.814859 3.115871 2.871626 4.349974 6.658461 3.977404 5.150833 4.978803 4.981587 4.452538 0.000000 7.140129 7.580130 5.714445 3.083755 4.283976 3.212245 2.165172 3.665945 1.110049 2.915835 2.180449 4.301067 5.722411 3.534974 3.125647 4.949477 6.179061 4.352043 5.803234 5.541761 4.354550 4.469959 1.779849 0.000000 9.641299 6.454429 4.391155 4.383113 4.956852 2.898003 3.091378 2.184840 2.770245 1.108219 2.178237 4.205050 5.157992 5.458442 5.533046 6.768969 5.124752 6.877729 7.905306 7.935316 2.428520 3.083308 3.822768 2.688120 0.000000 10.696074 6.859029 5.140328 5.289219 5.754287 3.457657 3.911101 2.189075 3.520353 1.106001 2.189722 4.803548 5.559008 6.445729 6.649069 7.667129 5.661734 7.989716 8.855313 8.978782 2.611378 2.429159 4.359685 3.858554 1.780218 0.000000 8.884019 7.461170 6.070503 4.082501 4.858219 3.075023 2.854158 2.777915 2.187149 2.182042 1.107971 4.349998 5.474630 4.958440 5.154199 6.072741 6.208611 6.366979 7.133648 7.241573 3.835321 2.747295 2.453997 3.083255 3.092214 2.553761 0.000000 9.030110 8.343462 6.560986 4.735782 5.736350 3.920888 3.440132 3.522457 2.181721 2.192615 1.106154 5.316292 6.539463 5.433434 5.203708 6.745092 7.001497 6.352013 7.668500 7.480952 4.354649 3.898121 2.582041 2.425339 2.549330 2.485825 1.781800 0.000000 9.937864 2.671606 3.116417 4.258031 3.222817 2.996198 4.187548 3.384916 5.495187 4.923983 5.543990 2.167189 1.108852 5.533487 6.741000 5.845227 2.125314 7.978692 7.233907 8.173907 3.338760 3.189728 6.105210 6.199244 5.425931 5.465532 5.369172 6.631298 0.000000 9.012611 2.541662 3.234839 3.895907 2.535217 3.514735 4.362472 4.428719 5.849654 5.860935 6.332200 2.142871 1.103886 4.926438 6.232641 4.956149 2.142504 7.326211 6.270288 7.325863 4.360655 4.566950 6.390416 6.403035 6.141151 6.616768 6.316178 7.419898 1.769173 0.000000 4.956267 8.214775 6.647733 2.740900 4.073408 4.246784 2.897000 5.273476 2.578854 4.951306 4.093875 4.758924 6.225679 2.189288 1.091699 3.448340 6.898749 2.161177 3.921514 3.413890 5.948908 6.015615 2.387509 2.218365 4.769032 5.967707 4.674902 4.406630 6.879108 6.562374 0.000000 4.979099 6.599553 6.317270 2.650205 2.455595 4.544368 3.996130 6.032333 5.076580 6.785616 6.304875 3.757592 4.584086 2.168184 3.434626 1.092025 5.780536 3.922166 2.180740 3.428376 6.582167 6.353440 4.930870 5.545592 7.017821 7.800498 6.293481 7.181892 5.185546 4.178130 4.343589 0.000000 2.925956 10.222913 8.864164 4.658398 5.825169 6.571252 5.217922 7.705070 4.919163 7.398384 6.380287 6.827724 8.223213 3.445464 2.178608 3.923882 9.005204 1.093615 3.445486 2.176232 8.400206 8.369412 4.360546 4.599269 7.228887 8.379888 6.811771 6.541853 8.911062 8.319845 2.489854 5.015644 0.000000 2.929105 8.993861 8.635553 4.625357 4.853484 6.792569 5.922774 8.270328 6.605116 8.759388 8.008765 6.194590 7.084485 3.445247 3.924296 2.176410 8.198510 3.444849 1.093665 2.178068 8.884860 8.646470 6.158585 6.872434 8.896957 9.798446 8.041155 8.684162 7.706131 6.623234 5.014991 2.521808 4.345487 0.000000 11.904508 0.995827 2.392679 6.493403 5.390189 5.271738 6.465589 5.357132 7.734266 6.698459 7.815093 4.496578 3.269604 7.689562 8.740801 8.031443 1.969938 9.952744 9.329072 10.200466 4.556159 5.601302 8.608246 8.017972 6.684782 7.142176 8.031635 8.769356 3.562640 3.482443 8.751664 7.424678 10.801779 9.773162 0.000000 C15H15ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:10,11,8,9,18,19,15,16,13,20,14,6,12,7,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:35ClOO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8;s9s10;s5s6;s12;s4;s14;s14;s2s3s13;s15;s16;s1s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436204 0.1425187 0.1176451 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= 11935 NPrTT= 60495 LenC2= 10241 LenP2D= 32923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 222 222 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.05814740564 -1299.01827648067 0.039870924971 -1299.30943058472 -0.291154104056 -1299.07462225007 0.234808334655 -1299.41043054095 -0.335808290879 -1299.43940491513 -0.028974374180 -1299.44272547789 -0.003320562765 -1299.44301831701 -0.000292839113 -1299.44303610643 -0.000017789426 -1299.44304156191 -0.000005455480 -1299.44314048768 -0.000098925766 -1299.44314294789 -0.000002460214 -1299.44314108581 0.000001862083 -1299.44314374025 -0.000002654439 -1299.44314379634 -0.000000056095 -1299.44314379726 -0.000000000919 -1299.44314379749 -0.000000000224 -1299.44314379750 -0.000000000015 -1299.44314379752 -0.000000000017 -1299.44314380 19 1.294102973391e+03 -6.180114097041e+03 2.021120244471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.43D+02 1.60D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.34D+02 2.12D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.24D-01 1.46D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 9.84D-04 5.43D-03. 80 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.21D-07 3.66D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.08D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.58D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.611 5.750 181.535 -7.996 21.341 113.367 482.437 4.002 339.011 -24.472 72.939 212.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3798.600S 2017-11-20T21:56:51.000+01:00 -100.70364 -18.81588 -18.77433 -14.08032 -14.01840 -10.04636 -9.96969 -9.96581 -9.94300 -9.93227 -9.92904 -9.92762 -9.92637 -9.92569 -9.91973 -9.91861 -9.90475 -9.90415 -9.90094 -9.89924 -9.18266 -7.00840 -6.99469 -6.99437 -1.02266 -0.96317 -0.94295 -0.81941 -0.79259 -0.76773 -0.75276 -0.70905 -0.70163 -0.69228 -0.68269 -0.65109 -0.58788 -0.58515 -0.57549 -0.55622 -0.53605 -0.50847 -0.50012 -0.48283 -0.44984 -0.44326 -0.43638 -0.42785 -0.41848 -0.41470 -0.41114 -0.39996 -0.39547 -0.38930 -0.38762 -0.37189 -0.36391 -0.35517 -0.35438 -0.34678 -0.34427 -0.33979 -0.33674 -0.32563 -0.29746 -0.29442 -0.29216 -0.28662 -0.28073 -0.26985 -0.24776 -0.24579 -0.23957 -0.23865 -0.21049 -0.19735 -0.06276 -0.05674 -0.05506 -0.01588 -0.01105 0.02094 0.03484 0.07569 0.08077 0.08609 0.08831 0.09471 0.10277 0.11457 0.12928 0.13552 0.13737 0.14146 0.14479 0.15222 0.15503 0.15869 0.16454 0.16587 0.16924 0.17882 0.18334 0.18671 0.19214 0.19914 0.20985 0.21399 0.21953 0.23374 0.23710 0.24122 0.25670 0.25984 0.26712 0.27634 0.28017 0.29083 0.29676 0.29955 0.31035 0.32159 0.32345 0.33357 0.33477 0.34619 0.35009 0.35334 0.35568 0.36416 0.37175 0.37766 0.37937 0.38493 0.39039 0.39824 0.40473 0.40802 0.41547 0.41630 0.42099 0.42762 0.44346 0.44753 0.45885 0.46859 0.47488 0.48526 0.49915 0.50536 0.50896 0.51864 0.52330 0.54366 0.55701 0.58056 0.58483 0.59819 0.60748 0.61288 0.61972 0.62192 0.62710 0.64795 0.66543 0.67035 0.68801 0.68875 0.71405 0.72541 0.73961 0.74383 0.75963 0.78342 0.78796 0.81733 0.85180 0.86356 0.87403 0.87900 0.90810 0.92837 0.93337 0.94628 0.96564 0.97245 0.98861 1.00290 1.01028 1.01210 1.03494 1.04911 1.08441 1.09499 1.10822 1.11502 1.12463 1.12926 1.14311 1.16784 1.20204 1.20912 1.23150 1.26089 1.29298 1.34987 1.35790 1.40680 1.42549 1.48954 1.50322 1.53093 1.56603 1.69168 5.87432 5.90593 5.90926 8.80625 22.26664 22.34863 22.44320 22.51436 22.55086 22.56020 22.59731 22.60530 22.62086 22.64627 22.67315 22.67975 22.68581 22.76224 22.78830 31.50870 31.55510 41.44397 41.52514 217.70788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.059003 -0.412889 -0.229487 -0.311218 -0.096340 0.051935 0.267335 -0.507560 -0.485029 -0.421009 -0.423389 0.093218 -0.593663 0.407054 -0.323886 -0.369878 0.197021 -0.216591 -0.192377 -0.117921 0.252359 0.209227 0.247379 0.215451 0.213859 0.211317 0.212281 0.211713 0.261173 0.279253 0.250926 0.289060 0.254687 0.256883 0.378110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C C C C C C C C -0.059003 -0.034779 -0.229487 -0.311218 -0.096340 0.051935 0.267335 -0.045974 -0.022199 0.004168 0.000605 0.093218 -0.053237 0.407054 -0.072961 -0.080818 0.197021 0.038096 0.064506 -0.117921 0.00000 1.00425474e+00 8.37414254e-01 -4.00524944e-01 2.93611191e+02 5.74965075e+00 1.81534527e+02 -7.99617484e+00 2.13409445e+01 1.13367439e+02 -6.4581 -0.0009 -0.0006 0.0010 3.0556 9.3297 27.3414 36.3736 41.6058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3021 36.3227 41.6043 61.6375 71.9453 85.8438 128.4510 135.6884 175.5067 186.6697 230.6886 252.9810 288.0367 297.6838 311.5320 336.5139 348.5961 395.3452 413.3924 439.6514 457.1711 486.4723 494.0246 508.1597 549.8018 595.2696 620.3314 625.3918 642.7144 655.7448 680.9530 693.1241 704.4135 737.9501 809.3550 812.5023 833.2398 835.7950 854.0204 866.3309 912.5560 932.1997 940.4742 959.5566 966.6011 976.8348 996.0386 1034.5315 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