Gaussian 09 GINC-KIMIK2035 CBGUSER 000228652 EM64L-G09RevD.01 6-Jan-2018 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 287.63309999999984 0 1 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32631.inp" -scrdir="/scratch/" chk=000228652.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 000228652 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 35 16 16 16 12 12 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 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 10 6 11 10 6 7 22 23 24 25 26 27 9 10 28 29 12 13 14 15 16 30 17 31 19 32 20 33 18 34 18 35 36 21 37 21 38 1.7268 1.4724 1.3713 1.4479 1.3804 1.2108 1.5366 1.5161 1.1152 1.1089 1.1072 1.0984 1.0955 1.1029 1.5052 1.5045 1.1158 1.1157 1.402 1.4035 1.4011 1.4109 1.3984 1.0886 1.3962 1.0926 1.3966 1.0899 1.3912 1.0875 1.398 1.0898 1.3993 1.0893 1.0885 1.3959 1.0931 1.401 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 6 6 7 3 3 3 5 5 23 5 5 5 25 25 26 9 9 9 10 10 28 8 8 12 2 2 4 3 3 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 1 1 19 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 6 7 22 7 22 22 5 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 12 13 13 4 8 8 14 15 15 16 30 30 17 31 31 19 32 32 20 33 33 18 34 34 18 35 35 17 36 36 21 37 37 21 38 38 19 20 20 119.2842 118.8287 111.3396 102.6228 106.3721 113.6734 109.5643 112.8657 111.4783 101.1515 111.4878 110.7239 112.0327 109.451 111.2672 111.6234 110.8986 108.3684 106.9342 107.5501 112.0235 111.0996 109.5503 109.8261 108.6227 105.4813 119.8265 120.2255 119.9398 121.8114 108.6757 129.5057 125.2303 112.6763 122.0418 119.8353 120.4675 119.6955 119.8971 119.8281 120.2706 118.7451 121.2022 120.0525 118.726 119.6611 121.6128 120.2447 119.7366 120.0174 120.2206 119.7951 119.9843 119.862 120.0562 120.0817 119.1959 120.1326 120.6699 119.1259 120.5074 120.3664 118.9863 118.8522 122.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 6 6 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 10 10 28 28 29 29 9 9 28 28 29 29 8 8 13 13 8 8 12 12 3 3 15 15 3 3 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 37 37 15 15 38 38 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 7 22 4 8 5 23 24 14 15 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 2 4 2 4 2 4 16 30 16 30 17 31 17 31 19 32 19 32 20 33 20 33 18 34 18 34 18 35 18 35 21 37 21 37 21 38 21 38 17 36 17 36 16 36 16 36 1 20 1 20 1 19 1 19 66.3102 -171.7353 -52.9965 -2.5993 176.5104 -90.9556 151.3241 35.0694 -15.6373 166.9408 75.3367 -172.8808 -50.3876 -39.9695 71.813 -165.6938 -167.2758 -55.4933 66.9999 44.2151 165.416 -74.6787 164.5699 -74.2291 45.6761 -69.8599 51.3411 171.2463 -128.0424 52.9938 -4.7962 176.2399 111.3479 -67.616 121.5549 -59.4257 -2.4064 176.613 -117.2986 61.7208 -178.7428 1.7157 0.224 -179.3175 178.7722 -1.9662 -0.1904 179.0711 -177.7791 2.0854 -0.5855 179.279 177.9409 -1.9418 0.4252 -179.4576 -0.0638 -179.6478 179.4813 -0.1027 -0.0038 -179.9637 -179.262 0.7781 0.1636 -179.3751 -179.7025 0.7588 0.153 179.9508 -179.9667 -0.1689 -0.1301 179.9469 179.4527 -0.4703 0.164 -179.913 -179.8761 0.0468 -179.457 0.4148 0.0791 179.9509 179.2958 -0.5761 -0.5023 179.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 12193 LenP2D= 39100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00072 0.00158 0.00186 0.00391 0.00925 0.01446 0.01658 0.01751 0.02019 0.02050 0.02078 0.02085 0.02097 0.02100 0.02106 0.02112 0.02115 0.02116 0.02135 0.02151 0.02160 0.02199 0.02287 0.02541 0.03140 0.04144 0.04658 0.04805 0.05135 0.05653 0.05719 0.05958 0.06487 0.07554 0.09206 0.09864 0.11799 0.12906 0.13773 0.14666 0.15648 0.15781 0.15826 0.15991 0.15998 0.16001 0.16006 0.16009 0.16038 0.16118 0.16275 0.18718 0.19787 0.21620 0.21882 0.21973 0.22138 0.22950 0.23361 0.23949 0.24273 0.24555 0.24981 0.25997 0.26756 0.27417 0.28652 0.30103 0.30599 0.31371 0.31998 0.32048 0.32266 0.32681 0.32871 0.33176 0.33377 0.33569 0.34100 0.34203 0.34467 0.34558 0.34752 0.34854 0.34892 0.34987 0.34994 0.35073 0.35231 0.38529 0.40312 0.41225 0.41573 0.41924 0.42150 0.44426 0.44942 0.45577 0.45795 0.45942 0.46204 0.46358 0.47467 0.47759 0.53527 0.74697 0.90833 RFO step: Lambda=-2.91321234D-08. 1 2 3 0.00146637 0.00000101 0.00000000 0.00000053 0.00000003 0.00000003 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 R38 R39 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 3.45503 2.84889 2.64315 2.77675 2.65854 2.37001 2.91331 2.88754 2.09298 2.08817 2.08895 2.08379 2.08769 2.08148 2.89449 2.87983 2.08050 2.09021 2.67749 2.68203 2.67458 2.67986 2.67358 2.07238 2.66898 2.07116 2.67262 2.06332 2.66216 2.06712 2.67125 2.07097 2.67415 2.07070 2.07036 2.65522 2.06643 2.66489 2.06684 2.03416 2.11043 1.93695 1.85194 1.86194 1.99285 1.86444 1.95246 1.98619 1.81445 1.94907 1.87786 1.93878 1.88947 1.92537 1.91894 1.93174 1.89698 1.90562 1.88437 1.95523 1.92830 1.91323 1.90584 1.86366 1.89564 2.09776 2.10687 2.07851 2.15218 1.93791 2.19304 2.18840 1.99747 2.09732 2.10423 2.08825 2.09070 2.10035 2.08413 2.09866 2.08792 2.12608 2.06885 2.09864 2.07453 2.11000 2.09578 2.09070 2.09670 2.10004 2.08946 2.09369 2.08741 2.09755 2.09822 2.08515 2.08725 2.11075 2.07579 2.10248 2.10489 2.08125 2.08046 2.12146 1.51794 -2.59113 -0.50680 -0.03217 3.11965 -1.73207 2.51349 0.48018 0.20105 -2.94081 1.44383 -2.83900 -0.77379 -0.64816 1.35219 -2.86579 -2.81617 -0.81581 1.24940 1.03391 3.12583 -1.07706 -3.11020 -1.01828 1.06202 -0.99009 1.10183 -3.10106 -2.11300 1.03862 0.01612 -3.11544 2.10460 -1.02696 1.86224 -1.26884 -0.27967 2.87243 -2.32618 0.82593 -3.12251 0.01813 0.00921 -3.13333 3.12696 -0.02423 -0.00471 3.12728 -3.12951 0.04042 0.01236 -3.10090 3.13780 0.00181 -0.00404 -3.14003 -0.00678 3.13136 3.13577 -0.00928 -0.00224 -3.14068 -3.13415 0.01059 -0.01028 3.13984 3.10391 -0.02915 -0.00625 -3.14137 3.12963 -0.00550 -0.00026 -3.14143 -3.13839 0.00363 0.00475 -3.13727 -3.14001 0.00116 -3.13661 -0.00010 -0.00367 3.13284 -3.13829 0.00838 -0.00317 -3.13969 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 -0.00007 0.00007 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00036 -0.00036 -0.00037 0.00022 0.00003 -0.00094 -0.00104 -0.00087 0.00138 0.00139 0.00037 0.00051 0.00043 0.00040 0.00054 0.00046 0.00026 0.00041 0.00033 0.00048 0.00054 0.00052 0.00047 0.00054 0.00052 0.00062 0.00069 0.00066 0.00214 0.00181 0.00195 0.00162 0.00205 0.00172 -0.00009 -0.00029 0.00008 -0.00012 0.00000 -0.00020 -0.00022 -0.00020 0.00011 0.00012 0.00017 0.00034 -0.00015 0.00001 0.00001 0.00021 -0.00001 0.00019 0.00012 0.00002 0.00014 0.00004 -0.00005 -0.00010 -0.00007 -0.00012 0.00015 0.00006 -0.00002 -0.00011 -0.00011 -0.00010 -0.00031 -0.00030 -0.00014 -0.00006 -0.00004 0.00004 0.00005 0.00007 0.00009 0.00012 -0.00009 -0.00012 0.00000 -0.00003 0.00008 0.00011 0.00007 0.00010 0.00005 0.00002 -0.00003 -0.00006 3.45499 2.84892 2.64317 2.77677 2.65853 2.37005 2.91334 2.88760 2.09298 2.08815 2.08897 2.08377 2.08769 2.08146 2.89447 2.87979 2.08053 2.09020 2.67749 2.68203 2.67461 2.67987 2.67358 2.07238 2.66895 2.07118 2.67264 2.06330 2.66217 2.06711 2.67124 2.07097 2.67413 2.07069 2.07036 2.65521 2.06644 2.66488 2.06684 2.03430 2.11045 1.93697 1.85190 1.86181 1.99286 1.86451 1.95252 1.98638 1.81449 1.94888 1.87785 1.93883 1.88938 1.92536 1.91900 1.93172 1.89701 1.90560 1.88433 1.95501 1.92830 1.91334 1.90581 1.86379 1.89566 2.09781 2.10682 2.07852 2.15238 1.93775 2.19300 2.18838 1.99748 2.09733 2.10422 2.08827 2.09070 2.10035 2.08419 2.09860 2.08792 2.12600 2.06892 2.09861 2.07455 2.11000 2.09579 2.09069 2.09670 2.10003 2.08946 2.09369 2.08742 2.09755 2.09821 2.08514 2.08722 2.11079 2.07581 2.10249 2.10487 2.08125 2.08045 2.12147 1.51758 -2.59149 -0.50717 -0.03195 3.11967 -1.73301 2.51244 0.47931 0.20242 -2.93942 1.44419 -2.83849 -0.77336 -0.64777 1.35274 -2.86532 -2.81591 -0.81540 1.24972 1.03438 3.12637 -1.07654 -3.10973 -1.01774 1.06253 -0.98947 1.10252 -3.10040 -2.11086 1.04043 0.01808 -3.11382 2.10665 -1.02524 1.86215 -1.26913 -0.27959 2.87232 -2.32618 0.82573 -3.12273 0.01792 0.00932 -3.13321 3.12714 -0.02389 -0.00486 3.12730 -3.12950 0.04063 0.01235 -3.10070 3.13792 0.00183 -0.00390 -3.13999 -0.00683 3.13126 3.13570 -0.00939 -0.00209 -3.14063 -3.13417 0.01048 -0.01039 3.13974 3.10359 -0.02946 -0.00639 -3.14143 3.12959 -0.00546 -0.00022 -3.14135 -3.13829 0.00375 0.00465 -3.13740 -3.14001 0.00113 -3.13654 0.00001 -0.00360 3.13294 -3.13823 0.00840 -0.00320 -3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.007075 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.644178e-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 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 10 6 11 10 6 7 22 23 24 25 26 27 9 10 28 29 12 13 14 15 16 30 17 31 19 32 20 33 18 34 18 35 36 21 37 21 38 1.8283 1.5076 1.3987 1.4694 1.4068 1.2542 1.5417 1.528 1.1076 1.105 1.1054 1.1027 1.1048 1.1015 1.5317 1.5239 1.101 1.1061 1.4169 1.4193 1.4153 1.4181 1.4148 1.0967 1.4124 1.096 1.4143 1.0919 1.4088 1.0939 1.4136 1.0959 1.4151 1.0958 1.0956 1.4051 1.0935 1.4102 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 2 2 2 6 6 7 3 3 3 5 5 23 5 5 5 25 25 26 9 9 9 10 10 28 8 8 12 2 2 4 3 3 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 1 1 19 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 6 7 22 7 22 22 5 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 12 13 13 4 8 8 14 15 15 16 30 30 17 31 31 19 32 32 20 33 33 18 34 34 18 35 35 17 36 36 21 37 37 21 38 38 19 20 20 116.5491 120.9185 110.9792 106.1084 106.6811 114.1818 106.8245 111.8679 113.8005 103.9604 111.6736 107.5935 111.0837 108.2585 110.3155 109.9474 110.6803 108.6891 109.1841 107.9662 112.0264 110.4835 109.6202 109.1966 106.78 108.6121 120.1926 120.7148 119.0901 123.311 111.0342 125.6519 125.3862 114.4464 120.1674 120.5636 119.6481 119.7883 120.3412 119.412 120.2445 119.6293 121.8151 118.5362 120.2432 118.8619 120.8941 120.0796 119.7881 120.132 120.3234 119.717 119.9594 119.6 120.1806 120.2193 119.4703 119.5908 120.9371 118.9342 120.4634 120.6014 119.247 119.2015 121.551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 11 6 6 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 10 10 28 28 29 29 9 9 28 28 29 29 8 8 13 13 8 8 12 12 3 3 15 15 3 3 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 37 37 15 15 38 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 6 7 22 4 8 5 23 24 14 15 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 2 4 2 4 2 4 16 30 16 30 17 31 17 31 19 32 19 32 20 33 20 33 18 34 18 34 18 35 18 35 21 37 21 37 21 38 21 38 17 36 17 36 16 36 16 36 1 20 1 20 1 19 1 86.9714 -148.4608 -29.0374 -1.843 178.7426 -99.2405 144.0121 27.5123 11.5191 -168.4961 82.7253 -162.6626 -44.335 -37.1371 77.475 -164.1974 -161.3545 -46.7424 71.5852 59.2385 179.0969 -61.711 -178.2013 -58.343 60.8492 -56.728 63.1303 -177.6775 -121.0659 59.5087 0.9238 -178.5016 120.5848 -58.8406 106.6986 -72.6991 -16.024 164.5783 -133.2801 47.3222 -178.9067 1.0386 0.528 -179.5267 179.1618 -1.3882 -0.2699 179.1802 -179.3076 2.3157 0.7084 -177.6683 179.7826 0.1037 -0.2317 -179.9106 -0.3884 179.4137 179.6663 -0.5316 -0.1284 -179.9478 -179.5738 0.6068 -0.5892 179.8997 177.8407 -1.6704 -0.3579 -179.9872 179.3144 -0.3149 -0.015 -179.9905 -179.8164 0.2081 0.2719 -179.7526 -179.9091 0.0664 -179.7147 -0.0056 -0.2104 179.4987 -179.8105 0.4803 -0.1817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.595012 0.000000 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2.444742 0.000000 6.116669 5.899377 7.145479 5.511429 7.009830 6.806221 8.195722 4.375349 2.843759 5.155839 6.339447 2.450414 2.452631 4.939087 7.253198 1.413566 1.415097 0.000000 2.797727 4.530615 3.771861 5.686505 5.094384 4.400567 5.771722 5.025011 4.397184 4.972440 2.445930 3.821806 4.980758 1.414292 2.827221 3.934911 5.062556 4.584387 0.000000 2.801294 5.771871 3.685388 7.319776 5.837981 4.940309 6.038315 6.979787 6.666522 6.633406 2.451144 6.148575 7.307926 2.838924 1.408753 6.346377 7.469629 7.021410 2.456934 0.000000 1.828325 5.600143 4.207636 6.960160 5.984466 5.183875 6.419206 6.327429 5.767378 6.230361 2.805307 5.079261 6.378117 2.435111 2.428069 5.090397 6.381858 5.779094 1.405082 1.410199 0.000000 8.689482 2.111397 3.414735 2.366632 1.107556 2.142852 2.195959 4.000549 4.983620 2.524996 4.414747 5.959530 5.362610 4.602345 5.686336 7.074557 6.574161 7.345447 5.977750 6.844923 6.948518 0.000000 7.813269 3.428672 2.040489 3.909767 2.151184 1.105012 2.945110 5.490981 5.991227 4.079491 3.278267 6.705358 6.211406 3.958466 4.318063 7.532630 7.090153 7.709872 5.333177 5.605415 6.006087 2.350823 0.000000 6.701588 2.667226 2.140292 2.923398 2.196539 1.105427 3.514853 4.206927 4.394359 2.981055 2.659948 5.082780 4.542232 2.683715 3.996036 5.808555 5.335311 5.923775 4.022556 4.996683 4.985883 2.569826 1.791209 0.000000 8.891738 2.657063 3.959273 4.283246 2.172734 3.523946 1.102693 4.692092 5.948215 3.740868 4.857992 6.571196 6.812877 5.280868 5.799981 7.864903 8.063147 8.534822 6.503022 6.925323 7.214717 2.521462 3.892571 4.344719 0.000000 8.765388 3.403138 3.084061 4.813205 2.169598 2.820780 1.104758 5.763599 6.776839 4.538521 4.315723 7.387778 7.452049 5.136728 5.104128 8.528497 8.578704 9.072520 6.449699 6.418988 6.981056 2.557467 2.771825 3.875439 1.793636 0.000000 7.382630 2.683026 2.616916 4.769512 2.176433 2.850070 1.101471 4.948757 5.864709 4.064863 3.369862 6.193107 6.785140 4.053725 4.106198 7.339397 7.840078 8.092300 5.201859 5.237339 5.687586 3.108354 3.398584 3.768958 1.796498 1.784495 0.000000 7.285566 2.424568 5.299981 3.318266 3.922802 4.798508 4.551983 1.100954 2.176789 2.153567 5.143476 2.636672 3.471017 4.331862 6.299078 4.049171 4.632753 4.867641 4.938588 6.727925 6.120258 4.314061 5.784189 4.634929 4.390507 5.628527 4.558441 0.000000 8.587752 3.197155 6.255339 2.706238 4.480545 5.378220 5.394687 1.106090 2.169629 2.125819 6.279442 3.274956 2.857485 5.415949 7.577584 4.485299 4.187887 4.854314 6.108203 8.084928 7.422705 4.436755 6.201907 5.021615 5.149054 6.360220 5.717694 1.792443 0.000000 5.597609 4.039387 5.867669 4.913355 5.450165 5.778496 6.126958 2.754801 2.178857 3.869506 5.128464 1.096656 3.439440 3.942582 6.001164 2.178510 3.918290 3.442252 3.817341 5.919344 4.922492 6.067731 6.867623 5.392794 6.244497 7.174183 5.800825 2.371761 3.522059 0.000000 8.195154 4.241374 6.287693 2.671205 5.127561 5.294874 6.513141 2.763795 2.177925 2.957832 6.177989 3.436817 1.096010 5.130855 7.504871 3.922394 2.180686 3.446430 5.713787 7.916826 7.114143 4.972536 5.977374 4.445696 6.681650 7.283496 6.870351 3.826958 2.798943 4.343378 0.000000 4.957933 2.641381 2.814466 3.549479 3.237731 2.736266 4.274076 3.369965 3.094187 2.933109 2.196508 3.252379 3.631863 1.091861 3.456385 3.907757 4.222348 4.350314 2.160501 3.930076 3.415193 3.968526 3.765283 2.199534 4.946929 5.013144 4.063018 3.555673 4.426249 3.468457 4.076538 0.000000 4.983691 5.431545 2.548860 7.062432 4.959779 4.004362 4.863608 7.274277 7.351156 6.524451 2.169149 7.198477 7.980348 3.438193 1.093873 7.703126 8.432352 8.308030 3.920892 2.182568 3.428954 5.920678 4.351107 4.470881 5.864404 4.912621 4.133393 7.052817 8.322896 6.967705 8.338285 4.353064 0.000000 4.928928 6.073400 7.189039 6.479643 7.318353 7.216627 8.188989 4.733417 3.448835 5.726694 6.149306 2.177893 3.922303 4.778685 6.790766 1.095912 3.440147 2.180485 4.023579 6.286189 4.951209 7.911250 8.252097 6.568011 8.490945 9.147710 7.821272 4.726134 5.385905 2.504069 5.018286 4.515101 7.872648 0.000000 7.749005 6.207500 7.530412 4.994525 7.078074 6.830033 8.479605 4.738714 3.446664 5.152586 7.042883 3.917408 2.174818 5.792376 8.144597 3.438605 1.095768 2.179890 5.848032 8.189361 7.128714 7.102770 7.521427 5.808800 8.816440 9.230891 8.642244 5.600790 4.944819 5.014050 2.507626 4.991740 9.102644 4.347472 0.000000 6.214145 6.934744 7.929109 6.516936 7.990680 7.666041 9.184892 5.470913 3.939345 6.218752 7.035250 3.444132 3.445440 5.644702 7.828943 2.180738 2.182532 1.095589 5.099570 7.451664 6.148059 8.337049 8.535770 6.746085 9.571310 10.033560 9.044624 5.942540 5.927801 4.347882 4.351950 5.182946 8.897005 2.514493 2.513732 0.000000 2.935078 4.840275 4.671764 5.729623 5.633051 5.070938 6.434747 4.789084 3.882709 5.014386 3.435263 3.109341 4.402379 2.173326 3.920721 2.951297 4.287195 3.616896 1.093507 3.449047 2.179403 6.427057 6.042306 4.532473 7.062360 7.201801 5.937800 4.766998 5.812023 3.246354 5.268930 2.476037 5.014370 2.981989 5.104852 4.080407 0.000000 2.932954 6.793135 4.552689 8.397231 6.797519 5.890347 6.861492 8.034491 7.718084 7.703763 3.445097 7.125112 8.369130 3.932630 2.177872 7.252947 8.472959 7.946405 3.446184 1.093722 2.180644 7.815791 6.468522 6.011659 7.748272 7.160350 6.000214 7.730459 9.139801 6.841758 8.998223 5.023671 2.524917 7.083814 9.178360 8.299671 4.350988 0.000000 0.2869054 0.2275280 0.1387936 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11901 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.87D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1342.11632658739 -1342.17276252040 -0.056435933009 -1342.38199027606 -0.209227755665 -1341.36420598170 1.017784294356 -1342.36813446384 -1.003928482132 -1342.48853505952 -0.120400595680 -1342.48909542276 -0.000560363243 -1342.48938608872 -0.000290665957 -1342.48943270285 -0.000046614130 -1342.48943951110 -0.000006808251 -1342.48927114211 0.000168368988 -1342.48927147493 -0.000000332823 -1342.48927151147 -0.000000036538 -1342.48927191182 -0.000000400349 -1342.48927194087 -0.000000029044 -1342.48927194255 -0.000000001688 -1342.48927194286 -0.000000000309 -1342.48927194289 -0.000000000024 -1342.48927194285 0.000000000035 -1342.48927194 19 1.337969846673e+03 -6.797338242552e+03 2.293819145544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77854873e-01 9.27739089e-01 -4.40078781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 6 6 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 1 1 -0.006624929 -0.046942251 -0.007439815 0.007469345 -0.008001671 -0.017733320 0.006116793 0.008417783 0.000808588 -0.025919097 0.017247442 0.061441597 -0.002172341 0.008306966 0.003160157 0.004876358 0.009458915 0.012131474 0.010203976 0.002204000 -0.005539141 -0.007616640 0.002398937 -0.018162488 -0.001107742 0.003936931 -0.004811401 0.013164999 -0.009383889 -0.051957742 0.010495411 -0.003565763 -0.003986392 0.000930460 -0.000536963 -0.004190629 -0.003043601 0.006910131 0.005404943 -0.001970418 0.005426455 0.002908760 -0.002166824 0.000386074 0.001316369 0.001823723 -0.009870941 -0.007112333 -0.004363128 -0.001448286 0.009891677 -0.002590594 -0.010265555 0.003967841 -0.006351270 -0.003578830 0.003399046 0.005776469 -0.004583054 -0.003512668 0.003050241 0.023932937 0.004503543 0.004845796 -0.001974375 0.001791994 -0.008568008 0.003920403 -0.001887568 0.002559386 0.006522862 -0.001251840 -0.003976354 0.002559573 -0.000641532 0.002957184 0.004958742 0.002491665 -0.001157028 -0.000242624 0.001784520 -0.002009795 0.001030841 0.009727198 0.003068551 -0.000082386 0.003895162 0.002342415 0.001455939 -0.004168932 -0.000647847 0.001425949 0.000349291 -0.002301266 -0.002320513 0.000860553 0.002807840 0.002573010 -0.000472682 0.001023252 -0.003230733 -0.001750218 -0.002104656 -0.000473324 0.003969504 -0.000914320 -0.004512114 0.001730247 0.000730908 -0.000097042 0.000171041 0.001362753 -0.001963577 -0.001086469 0.061441597 0.010832790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.50858029169 -1342.50888187089 -0.000301579198 -1342.50887677193 0.000005098957 -1342.50888380259 -0.000007030658 -1342.50899087689 -0.000107074294 -1342.50899050100 0.000000375887 -1342.50899141005 -0.000000909053 -1342.50899156410 -0.000000154052 -1342.50899167839 -0.000000114289 -1342.50899168073 -0.000000002341 -1342.50899168084 -0.000000000105 -1342.50899168083 0.000000000005 -1342.50899168 12 1.336834246141e+03 -6.606796584753e+03 2.199067104223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V -100.696324 -18.816615 -18.797902 -18.773026 -10.041442 -9.977409 -9.973071 -9.969289 -9.959801 -9.930915 -9.927645 -9.920310 -9.918401 -9.914915 -9.914697 -9.914597 -9.913927 -9.913857 -9.913576 -9.910968 -9.899590 -9.175340 -7.001054 -6.987330 -6.987145 -1.018321 -0.973713 -0.941000 -0.804297 -0.788545 -0.759495 -0.740920 -0.718408 -0.690725 -0.681944 -0.672992 -0.652992 -0.634655 -0.581341 -0.566471 -0.554687 -0.544032 -0.533737 -0.510401 -0.484382 -0.470876 -0.460291 -0.442653 -0.438931 -0.432008 -0.422948 -0.417266 -0.414391 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57.406341 57.408236 57.406453 57.406018 57.387798 57.388306 57.396943 57.395572 57.383537 57.396322 57.395701 57.381548 57.383955 105.849027 105.841875 105.841198 561.918527 1.336834246141D+03 PT14761.800S Sat Jan 6 14:36:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O C C 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 H H -0.028719 -0.251438 -0.267790 -0.223693 0.012899 -0.383207 -0.721409 -0.684202 0.485782 0.273257 0.418482 -0.430129 -0.378409 -0.331881 -0.389296 -0.222630 -0.236356 -0.260092 -0.172598 -0.187633 -0.211134 0.230484 0.229157 0.256112 0.236735 0.211230 0.259956 0.253188 0.245235 0.242427 0.272210 0.253338 0.258718 0.237774 0.232621 0.237331 0.281173 0.252504 0.00000 -9.97741 -9.97307 -9.96929 -9.95980 -9.93092 -9.92764 -9.92031 -9.91840 -9.91491 -9.91470 -9.91460 -9.91393 -9.91386 -9.91358 -9.91097 -9.89959 -9.17534 -7.00105 -6.98733 -6.98715 -1.01832 -0.97371 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.75461 0.51259 0.93002 0.91287 0.77129 0.07794 0.01236 0.23111 1.17447 0.81400 0.74537 0.66815 0.95138 0.74216 0.84597 -0.01140 -0.04191 0.25434 0.50980 0.24991 0.51223 0.25170 0.51165 0.24277 0.50893 0.26293 0.50736 0.27776 0.50694 0.24062 0.50936 0.24617 0.50461 0.24637 0.51541 0.24315 0.51234 0.22360 0.51381 0.23296 0.51100 0.23257 0.51525 0.24636 0.51558 0.25513 0.51541 0.25124 0.51087 0.22190 0.51174 0.23335 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 36 37 38 Cl O O O C C 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 H H -0.074894 -0.269101 -0.277951 -0.246665 0.010889 -0.365489 -0.688181 -0.652121 0.439623 0.274483 0.370790 -0.417532 -0.370476 -0.308000 -0.370483 -0.237399 -0.215676 -0.243567 -0.173598 -0.191302 -0.142532 0.240283 0.236068 0.245582 0.228138 0.214876 0.252441 0.244470 0.249019 0.241442 0.264055 0.253223 0.256422 0.238382 0.229288 0.233350 0.267234 0.254907 0.00000 -2.61722813e-01 8.65336682e-01 -2.33310786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6652 2.1995 -0.5930 2.3732 -128.4714 -128.7545 -128.1875 11.1095 0.4979 -2.3808 -0.0002 -0.2833 0.2836 11.1095 0.4979 -2.3808 -10.2878 114.0544 -16.4681 -26.4019 18.3746 5.8841 -34.2625 26.8785 -10.7457 19.0331 -4743.6876 -4534.2369 -604.4939 124.2390 -139.3295 473.9157 88.3167 -86.1318 111.4816 -1623.1946 -905.3306 -857.7709 -33.8238 -7.3651 96.7410 0 -1342.5089917 9.028E-9 8.81E-6 -0.0001749,-0.2106513,0.2108261,8.2596505,0.3701939,-1.7700736 C01 [X(C17H17Cl1O3)] -0.2617228 0.8653367 -0.2333108 @ 0.000000385 0.000003449 0.000003239 -0.000039048 0.000005666 -0.000006815 -0.000005054 -0.000006224 0.000024376 -0.000021601 0.000007405 0.000005461 -0.000008188 0.000009057 0.000005104 0.000011647 0.000006598 -0.000030499 0.000010753 0.000007194 -0.000008016 -0.000008500 0.000017411 0.000004261 0.000010212 -0.000001424 0.000003916 0.000031982 -0.000028454 -0.000002468 -0.000001698 -0.000004280 0.000012623 0.000011470 -0.000000033 0.000002368 0.000002473 -0.000000699 -0.000005604 -0.000013785 0.000004064 0.000006220 0.000002581 0.000011311 -0.000002486 0.000005687 0.000000814 0.000003736 0.000000377 0.000002423 -0.000004621 -0.000000652 0.000001615 -0.000001661 0.000006638 -0.000011039 -0.000007735 -0.000003554 -0.000005698 -0.000004590 0.000002422 0.000003999 0.000003157 -0.000006835 -0.000003320 -0.000009340 0.000001062 -0.000008689 0.000000053 0.000002332 -0.000006500 0.000009844 0.000000007 -0.000004743 0.000002993 0.000002888 -0.000000329 -0.000003831 -0.000002218 0.000004491 0.000003254 0.000005568 -0.000004414 -0.000005158 0.000001251 0.000001351 -0.000002517 -0.000001138 -0.000001295 -0.000001042 -0.000004376 0.000000508 0.000000246 0.000015889 -0.000001386 -0.000003986 -0.000002700 -0.000002443 0.000005156 -0.000001815 -0.000000976 -0.000002420 -0.000000689 0.000000709 -0.000003805 0.000000512 0.000001700 -0.000001082 -0.000003869 0.000002508 0.000006268 -0.000000416 -0.000000325 0.000005401 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228652 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.63309999999984 0 1 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1832.inp" -scrdir="/scratch/" chk=000228652-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 000228652 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 35 16 16 16 12 12 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 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000198 0.000053 0.088260 0.028036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.3862597374 252 584 252 80 80 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 38 38 38 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 0 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.197123 0.000000 6.035334 3.234499 0.000000 8.467946 2.335808 4.633737 0.000000 7.736544 1.507566 2.522727 2.777852 0.000000 6.983633 2.512706 1.469390 3.361657 1.541658 0.000000 8.161260 2.426088 2.895394 4.149977 1.528022 2.577110 0.000000 7.536767 2.410160 5.306303 2.474532 3.813042 4.567954 4.762917 0.000000 6.751467 3.398207 5.628737 3.193650 4.711760 5.029483 5.814402 1.531696 0.000000 7.701502 1.398696 4.256891 1.254158 2.472664 3.264172 3.658997 1.523943 2.533636 0.000000 4.633631 3.603250 1.406841 5.071053 3.451648 2.502525 3.902453 5.222344 5.226733 4.509772 0.000000 5.776676 4.109622 5.920076 4.474542 5.466926 5.659160 6.385916 2.556644 1.416864 3.634510 5.210035 0.000000 7.318510 4.226904 6.162327 3.236973 5.292824 5.390839 6.601764 2.565365 1.419267 3.119879 5.819755 2.444824 0.000000 4.117556 3.348148 2.507672 4.564261 3.723887 2.993145 4.491489 4.329685 4.034533 3.918475 1.415325 3.901387 4.617762 0.000000 4.111611 4.902001 2.375197 6.487179 4.693399 3.741738 4.835466 6.498809 6.432295 5.886495 1.418123 6.197108 7.063036 2.455906 0.000000 5.417288 5.337792 6.689151 5.485789 6.582872 6.522547 7.577841 3.861359 2.459223 4.823904 5.796622 1.414795 2.826413 4.393601 6.637165 0.000000 7.034273 5.423417 6.898140 4.528250 6.433360 6.284801 7.755284 3.863573 2.456469 4.444156 6.344037 2.821648 1.412361 5.034287 7.446177 2.444743 0.000000 6.116669 5.899377 7.145480 5.511429 7.009830 6.806221 8.195722 4.375348 2.843758 5.155838 6.339447 2.450413 2.452630 4.939087 7.253198 1.413565 1.415097 0.000000 2.797726 4.530615 3.771862 5.686505 5.094384 4.400567 5.771722 5.025012 4.397184 4.972440 2.445930 3.821806 4.980758 1.414292 2.827222 3.934911 5.062557 4.584387 0.000000 2.801294 5.771871 3.685388 7.319776 5.837980 4.940309 6.038314 6.979788 6.666522 6.633405 2.451144 6.148575 7.307926 2.838924 1.408752 6.346377 7.469630 7.021411 2.456935 0.000000 1.828324 5.600143 4.207637 6.960161 5.984466 5.183876 6.419206 6.327429 5.767378 6.230361 2.805307 5.079261 6.378117 2.435112 2.428070 5.090397 6.381858 5.779094 1.405082 1.410200 0.000000 8.689482 2.111397 3.414734 2.366632 1.107556 2.142852 2.195959 4.000549 4.983620 2.524996 4.414747 5.959530 5.362610 4.602345 5.686336 7.074557 6.574161 7.345447 5.977750 6.844922 6.948518 0.000000 7.813269 3.428672 2.040489 3.909766 2.151185 1.105012 2.945110 5.490981 5.991227 4.079492 3.278267 6.705358 6.211407 3.958466 4.318063 7.532631 7.090154 7.709872 5.333177 5.605415 6.006088 2.350823 0.000000 6.701587 2.667226 2.140292 2.923398 2.196539 1.105428 3.514853 4.206927 4.394359 2.981055 2.659948 5.082780 4.542232 2.683715 3.996035 5.808554 5.335311 5.923775 4.022556 4.996683 4.985883 2.569826 1.791209 0.000000 8.891738 2.657063 3.959273 4.283246 2.172733 3.523946 1.102693 4.692091 5.948214 3.740868 4.857992 6.571196 6.812877 5.280868 5.799981 7.864903 8.063147 8.534821 6.503022 6.925323 7.214717 2.521462 3.892572 4.344719 0.000000 8.765388 3.403138 3.084060 4.813204 2.169598 2.820779 1.104758 5.763599 6.776839 4.538521 4.315723 7.387778 7.452049 5.136728 5.104128 8.528497 8.578704 9.072520 6.449699 6.418988 6.981056 2.557467 2.771826 3.875438 1.793636 0.000000 7.382629 2.683026 2.616916 4.769512 2.176432 2.850069 1.101471 4.948757 5.864709 4.064863 3.369862 6.193107 6.785140 4.053725 4.106198 7.339397 7.840078 8.092300 5.201859 5.237338 5.687586 3.108353 3.398584 3.768957 1.796498 1.784495 0.000000 7.285565 2.424568 5.299981 3.318267 3.922802 4.798508 4.551983 1.100955 2.176789 2.153568 5.143476 2.636673 3.471017 4.331862 6.299078 4.049171 4.632753 4.867641 4.938588 6.727925 6.120258 4.314061 5.784189 4.634929 4.390507 5.628527 4.558440 0.000000 8.587752 3.197155 6.255340 2.706239 4.480546 5.378220 5.394687 1.106090 2.169629 2.125819 6.279442 3.274956 2.857485 5.415949 7.577584 4.485299 4.187887 4.854314 6.108203 8.084929 7.422705 4.436755 6.201908 5.021615 5.149054 6.360220 5.717694 1.792444 0.000000 5.597609 4.039387 5.867669 4.913355 5.450165 5.778495 6.126958 2.754801 2.178856 3.869506 5.128464 1.096657 3.439440 3.942582 6.001164 2.178510 3.918290 3.442252 3.817341 5.919344 4.922492 6.067731 6.867624 5.392793 6.244497 7.174182 5.800825 2.371761 3.522059 0.000000 8.195153 4.241374 6.287693 2.671206 5.127561 5.294874 6.513141 2.763795 2.177925 2.957832 6.177989 3.436817 1.096010 5.130854 7.504871 3.922393 2.180686 3.446430 5.713787 7.916826 7.114143 4.972535 5.977374 4.445696 6.681650 7.283495 6.870351 3.826958 2.798943 4.343378 0.000000 4.957933 2.641380 2.814466 3.549479 3.237731 2.736266 4.274075 3.369965 3.094187 2.933109 2.196508 3.252379 3.631863 1.091861 3.456385 3.907758 4.222349 4.350315 2.160501 3.930076 3.415194 3.968526 3.765283 2.199534 4.946928 5.013143 4.063018 3.555673 4.426249 3.468456 4.076537 0.000000 4.983692 5.431545 2.548860 7.062432 4.959779 4.004362 4.863608 7.274277 7.351156 6.524451 2.169149 7.198477 7.980348 3.438194 1.093873 7.703126 8.432352 8.308030 3.920892 2.182567 3.428954 5.920678 4.351107 4.470880 5.864404 4.912621 4.133393 7.052817 8.322896 6.967705 8.338284 4.353064 0.000000 4.928928 6.073399 7.189039 6.479643 7.318352 7.216627 8.188989 4.733417 3.448834 5.726694 6.149305 2.177892 3.922303 4.778684 6.790766 1.095912 3.440147 2.180485 4.023578 6.286189 4.951208 7.911249 8.252097 6.568010 8.490944 9.147709 7.821272 4.726134 5.385905 2.504068 5.018285 4.515100 7.872648 0.000000 7.749004 6.207500 7.530412 4.994525 7.078074 6.830033 8.479605 4.738713 3.446664 5.152586 7.042882 3.917408 2.174818 5.792375 8.144597 3.438604 1.095767 2.179890 5.848031 8.189361 7.128714 7.102770 7.521427 5.808800 8.816440 9.230891 8.642244 5.600790 4.944819 5.014050 2.507626 4.991740 9.102643 4.347472 0.000000 6.214145 6.934744 7.929109 6.516936 7.990680 7.666042 9.184892 5.470913 3.939345 6.218751 7.035250 3.444132 3.445439 5.644701 7.828943 2.180738 2.182532 1.095590 5.099570 7.451665 6.148059 8.337049 8.535770 6.746085 9.571309 10.033559 9.044624 5.942541 5.927800 4.347882 4.351949 5.182947 8.897005 2.514493 2.513732 0.000000 2.935077 4.840275 4.671764 5.729623 5.633051 5.070938 6.434747 4.789084 3.882709 5.014387 3.435263 3.109341 4.402379 2.173326 3.920721 2.951297 4.287196 3.616896 1.093506 3.449048 2.179403 6.427057 6.042306 4.532473 7.062360 7.201801 5.937800 4.766999 5.812023 3.246354 5.268930 2.476037 5.014370 2.981989 5.104852 4.080407 0.000000 2.932955 6.793134 4.552689 8.397230 6.797518 5.890346 6.861491 8.034490 7.718083 7.703762 3.445097 7.125111 8.369130 3.932630 2.177872 7.252947 8.472959 7.946405 3.446184 1.093722 2.180644 7.815790 6.468522 6.011658 7.748271 7.160349 6.000213 7.730458 9.139801 6.841757 8.998222 5.023670 2.524917 7.083813 9.178359 8.299671 4.350988 0.000000 C17H17ClO3 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 0 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,12,13,19,20,14,15,8,6,5,9,21,11,10,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869054 0.2275280 0.1387936 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= 13530 NPrTT= 68387 LenC2= 11901 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.87D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1342.14890456015 -1342.14677081579 0.002133744362 -1342.34671629607 -0.199945480284 -1341.71573417137 0.630982124705 -1342.45211814090 -0.736383969533 -1342.50688391623 -0.054765775326 -1342.50900902992 -0.002125113696 -1342.50910619867 -0.000097168748 -1342.50912767455 -0.000021475873 -1342.50913230864 -0.000004634091 -1342.50906694832 0.000065360314 -1342.50906739856 -0.000000450239 -1342.50906714460 0.000000253959 -1342.50906766036 -0.000000515752 -1342.50906769733 -0.000000036970 -1342.50906769904 -0.000000001719 -1342.50906769929 -0.000000000246 -1342.50906769932 -0.000000000026 -1342.50906770 18 1.336833499066e+03 -6.606795137924e+03 2.199066311420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227663. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.67D+02 7.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.07D+02 2.03D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.81D-01 1.04D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.09D-04 1.76D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 7.13D-08 2.61D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.40D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.34D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.375 30.310 226.315 21.552 -6.880 136.057 394.004 68.950 400.966 71.975 -12.541 264.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728S Sat Jan 6 14:51:54 2018 -100.69636 -18.81662 -18.79791 -18.77304 -10.04145 -9.97741 -9.97309 -9.96929 -9.95981 -9.93092 -9.92765 -9.92031 -9.91840 -9.91492 -9.91470 -9.91460 -9.91393 -9.91386 -9.91358 -9.91098 -9.89959 -9.17537 -7.00108 -6.98736 -6.98717 -1.01833 -0.97371 -0.94101 -0.80431 -0.78856 -0.75950 -0.74092 -0.71841 -0.69072 -0.68194 -0.67299 -0.65299 -0.63465 -0.58134 -0.56647 -0.55469 -0.54404 -0.53374 -0.51041 -0.48439 -0.47089 -0.46030 -0.44266 -0.43893 -0.43201 -0.42295 -0.41727 -0.41439 -0.40801 -0.39631 -0.39076 -0.38330 -0.38089 -0.36598 -0.36502 -0.36163 -0.35374 -0.34975 -0.34055 -0.33630 -0.32821 -0.32553 -0.31309 -0.30956 -0.30703 -0.30376 -0.28463 -0.27523 -0.26333 -0.25566 -0.24375 -0.23735 -0.23336 -0.22681 -0.19474 -0.06465 -0.04911 -0.04731 -0.04124 -0.03282 -0.00944 0.03647 0.04695 0.07148 0.08223 0.09138 0.09264 0.09905 0.10665 0.10874 0.11662 0.12275 0.12830 0.13074 0.13576 0.13983 0.14399 0.14963 0.15347 0.15524 0.15779 0.16183 0.16973 0.17544 0.17915 0.18735 0.19127 0.20482 0.21090 0.21301 0.22868 0.23705 0.24245 0.24832 0.26541 0.26758 0.27111 0.27850 0.28355 0.28488 0.29178 0.29954 0.30487 0.30785 0.31881 0.32403 0.33052 0.33185 0.34127 0.34914 0.35446 0.35594 0.36102 0.36485 0.36944 0.37498 0.38066 0.38396 0.38854 0.39351 0.40043 0.40297 0.40737 0.41853 0.42204 0.42395 0.43052 0.44147 0.44965 0.45816 0.46731 0.47491 0.47610 0.48907 0.49606 0.50851 0.51231 0.52597 0.52852 0.54296 0.55852 0.57685 0.59600 0.60207 0.61419 0.62270 0.62474 0.63338 0.64686 0.65835 0.66617 0.67766 0.68704 0.70090 0.70501 0.73850 0.75178 0.78532 0.79135 0.81480 0.82511 0.83926 0.85936 0.86688 0.88498 0.89425 0.89553 0.90846 0.92482 0.93477 0.95847 0.96720 0.97287 0.98364 1.00148 1.02218 1.04370 1.05498 1.06303 1.07640 1.08693 1.09196 1.10884 1.12840 1.13521 1.14682 1.15709 1.18075 1.18777 1.21240 1.24175 1.27063 1.29618 1.32667 1.35883 1.37195 1.39650 1.49001 1.49357 1.66365 1.73586 1.80467 5.88143 5.91222 5.91693 8.81287 22.25697 22.28236 22.42891 22.45511 22.50795 22.53611 22.54587 22.57762 22.58891 22.62091 22.62433 22.63393 22.65501 22.67073 22.68564 22.76737 22.78181 41.50573 41.52778 41.56232 217.71434 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 36 37 38 Cl O O O C C 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 H H -0.074940 -0.268997 -0.277712 -0.246622 0.010643 -0.365461 -0.688154 -0.652019 0.439529 0.274332 0.370024 -0.417574 -0.370446 -0.307486 -0.370379 -0.237338 -0.215707 -0.243570 -0.173584 -0.191238 -0.142525 0.240293 0.236052 0.245609 0.228141 0.214890 0.252505 0.244481 0.249031 0.241464 0.264049 0.253121 0.256415 0.238377 0.229295 0.233358 0.267243 0.254901 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 21 Cl O O O C C C C C C C C C C C C C C C C C -0.074940 -0.268997 -0.277712 -0.246622 0.250936 0.116201 0.007382 -0.158507 0.439529 0.274332 0.370024 -0.176109 -0.106397 -0.054365 -0.113964 0.001038 0.013588 -0.010212 0.093659 0.063663 -0.142525 0.00000 -7.91865140e-01 -4.58269599e-01 1.87252031e-01 2.18375253e+02 3.03101496e+01 2.26314556e+02 2.15519685e+01 -6.88018944e+00 1.36057202e+02 -4.8840 -0.0016 0.0003 0.0010 4.5252 6.7648 13.6302 17.2951 28.6106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8302 16.9834 28.3474 33.1260 45.9926 54.0254 66.9479 106.7117 116.1038 175.5984 177.6775 206.3252 215.0765 229.6836 271.7472 300.2591 311.6946 323.2792 351.6132 386.8629 403.0405 412.1454 418.6753 462.1413 464.9512 497.6601 518.4263 577.4259 595.6925 618.3961 622.6463 639.0709 693.4019 697.6381 714.8511 745.1903 758.2575 781.0401 800.1433 821.0360 825.3849 857.2140 859.9014 912.3729 923.2903 927.2584 930.8992 947.5038 949.3621 963.6727 980.8494 989.3737 989.7422 999.5643 1027.7734 1062.6379 1071.0033 1077.3253 1089.3102 1105.7399 1119.2280 1161.3587 1173.1731 1173.5115 1190.2955 1201.7270 1204.5533 1227.0484 1259.8336 1286.4799 1288.7078 1317.1227 1333.8537 1341.1947 1366.8896 1371.6847 1382.9552 1397.1797 1401.8894 1441.1077 1452.3045 1458.9869 1464.5322 1469.3631 1473.7909 1483.6850 1586.4456 1593.5244 1600.5548 1609.9343 1628.3896 3003.4457 3005.3255 3012.1794 3021.5146 3073.4192 3098.5603 3099.0163 3119.4329 3121.6951 3129.2813 3140.5163 3150.1609 3157.3653 3165.8382 3166.2965 3177.3034 3190.0686 4.4068 6.8096 6.8657 5.6260 3.8949 4.4597 6.4355 6.7147 6.3425 3.0535 2.6040 1.9669 2.5169 5.6387 5.9296 4.4817 4.1532 3.4485 6.2519 3.3868 2.8367 2.7780 2.6723 4.0312 3.2489 2.8410 5.4627 4.4743 4.4808 5.9340 7.0899 4.3334 3.5029 3.3051 2.0961 4.3267 2.3123 3.7995 1.2940 1.5431 3.9208 1.2992 3.0829 2.7482 2.0700 1.7046 1.3511 1.9627 1.3459 2.7006 1.3954 4.2247 5.3592 1.3187 2.2370 2.0922 2.4514 1.8442 1.7413 1.4223 1.5489 2.2844 1.1530 1.0975 1.1465 2.6441 2.3732 1.5633 1.3819 1.2568 1.5341 1.5477 1.2779 1.3163 1.2488 5.8393 7.4877 1.2484 3.8956 1.9868 1.1580 1.0690 1.0546 1.8413 1.2152 2.2198 7.4386 6.1402 6.8065 6.1704 9.5013 1.0367 1.0625 1.0626 1.0802 1.1061 1.0992 1.0989 1.1008 1.0862 1.0871 1.0923 1.0963 1.0883 1.1015 1.0898 1.0974 1.0944 0.0003 0.0012 0.0033 0.0036 0.0049 0.0077 0.0170 0.0451 0.0504 0.0555 0.0484 0.0493 0.0686 0.1753 0.2580 0.2381 0.2377 0.2123 0.4554 0.2986 0.2715 0.2780 0.2760 0.5073 0.4138 0.4146 0.8650 0.8790 0.9368 1.3370 1.6195 1.0428 0.9923 0.9477 0.6311 1.4156 0.7833 1.3656 0.4881 0.6129 1.5738 0.5625 1.3431 1.3479 1.0397 0.8635 0.6899 1.0381 0.7147 1.4776 0.7910 2.4365 3.0931 0.7763 1.3922 1.3920 1.6567 1.2611 1.2174 1.0245 1.1432 1.8153 0.9350 0.8905 0.9570 2.2498 2.0287 1.3868 1.2923 1.2255 1.5011 1.5819 1.3395 1.3950 1.3747 6.4732 8.4375 1.4358 4.5108 2.4311 1.4391 1.3406 1.3327 2.3422 1.5551 2.8791 11.0305 9.1865 10.2734 9.4228 14.8440 5.5099 5.6540 5.6807 5.8105 6.1560 6.2180 6.2180 6.3111 6.2364 6.2721 6.3476 6.4099 6.3922 6.5046 6.4370 6.5273 6.5616 0.1351 0.8127 0.1996 1.1983 0.1782 0.2444 0.5191 0.4235 1.4634 2.5381 3.1243 0.5815 6.8895 3.0316 0.0546 4.0067 2.0466 6.6584 2.3092 5.4124 0.3215 1.7570 2.9358 2.6812 4.2847 19.1053 12.3357 34.2680 8.5784 1.3040 6.4101 15.3074 0.2710 17.5005 45.2013 19.0315 49.0695 0.7364 5.7496 66.6863 7.6679 0.8476 4.2488 60.2914 8.0710 3.6314 0.0463 12.8874 0.3786 64.7891 0.3100 28.5392 11.9766 0.3222 7.6336 66.5498 42.9620 65.6214 99.7755 15.6753 68.8571 4.3182 40.8660 17.7952 3.1493 9.2864 129.9585 104.0258 58.4098 1.1557 61.2864 6.6751 10.5404 8.1980 20.6986 5.5592 2.0766 27.4772 1.0678 7.1769 20.8158 5.9581 17.6775 141.8472 58.9106 25.5105 9.9913 4.1870 12.0373 24.0851 143.4067 16.7233 13.4533 10.2125 27.6158 19.1363 4.5433 22.8305 21.2019 3.7403 0.2914 16.4963 22.9977 2.8794 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