Gaussian 09 GINC-KIMIK2019 CBGUSER 000292258 EM64L-G09RevD.01 10-Apr-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2981.inp" -scrdir="/scratch/" chk=000292258.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 000292258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 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 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 0 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 4 7 24 5 11 5 20 21 22 23 7 9 10 11 14 15 12 25 13 26 27 16 28 16 29 17 30 18 31 32 19 33 19 34 35 1.221 1.4789 1.3957 1.0151 1.4728 1.2934 1.5446 1.1175 1.1139 1.1131 1.1169 1.4995 1.4014 1.4007 1.4828 1.4064 1.4041 1.3977 1.0918 1.3978 1.0892 1.1041 1.3987 1.0892 1.3992 1.0889 1.3962 1.0887 1.3975 1.0927 1.0895 1.3995 1.0887 1.3979 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 5 2 2 2 5 5 20 3 3 3 4 4 22 7 7 9 1 1 2 11 11 14 6 6 12 6 6 13 3 3 8 9 9 16 10 10 16 8 8 17 8 8 18 12 12 13 14 14 19 15 15 19 17 17 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 7 24 24 11 5 20 21 20 21 21 4 22 23 22 23 23 9 10 10 2 6 6 14 15 15 12 25 25 13 26 26 8 27 27 16 28 28 16 29 29 17 30 30 18 31 31 13 32 32 19 33 33 19 34 34 18 35 35 120.8501 116.3672 121.9378 119.8881 111.9789 109.1271 108.5867 108.9521 110.2283 107.8749 109.0671 115.1972 107.3602 109.8387 108.8561 106.3133 118.3714 121.2263 120.3792 121.1183 123.8696 114.9603 118.7033 121.7227 119.5738 119.6965 119.7815 120.5195 119.648 120.4555 119.893 120.0623 125.6194 114.3183 120.0451 119.8733 120.0809 120.098 119.8996 120.0023 120.0626 120.2825 119.6549 120.0785 119.5892 120.3324 120.128 119.9439 119.9277 120.1739 119.8916 119.9345 120.1857 119.7874 120.0269 119.9255 119.9965 120.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 24 24 24 4 4 24 24 11 11 11 5 5 2 2 2 20 20 20 21 21 21 9 9 10 10 7 7 10 10 7 7 9 9 14 14 15 15 11 11 15 15 11 11 14 14 6 6 25 25 6 6 26 26 9 9 28 28 10 10 29 29 8 8 30 30 8 8 31 31 14 14 33 33 15 15 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 7 7 7 7 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 20 21 5 20 21 1 6 1 6 4 22 23 8 27 3 22 23 3 22 23 3 22 23 1 2 1 2 12 25 12 25 13 26 13 26 3 27 3 27 17 30 17 30 18 31 18 31 16 28 16 28 16 29 16 29 13 32 13 32 12 32 12 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -90.8178 29.8906 147.2375 78.8575 -160.4341 -43.0872 -5.6453 176.8749 -174.7377 7.7825 131.5037 7.4855 -110.7002 179.8382 -0.0842 -71.8199 55.3061 171.331 167.3702 -65.5038 50.5211 49.18 176.3059 -67.6692 -50.1306 127.2709 128.1273 -54.4712 179.1265 -0.2973 0.8532 -178.5706 -178.8453 0.4695 -0.6221 178.6928 171.83 -8.2392 -8.3036 171.6272 179.9931 0.0025 0.1237 -179.8668 -179.9235 0.1093 -0.0582 179.9746 -0.468 179.8411 178.9515 -0.7394 0.0061 179.8949 -179.3127 0.5761 -0.1436 -179.9032 179.5466 -0.2129 0.3761 -179.8643 -179.5126 0.247 -0.1112 179.9733 179.8794 -0.0362 -0.02 179.9488 179.9469 -0.0843 0.0325 -179.9103 179.948 0.0052 0.0332 179.9761 -179.9355 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 184 210 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= 10731 NPrTT= 55062 LenC2= 9174 LenP2D= 29229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.57D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00317 0.00324 0.00480 0.00696 0.00925 0.01601 0.01651 0.01711 0.01999 0.02038 0.02070 0.02075 0.02086 0.02092 0.02102 0.02105 0.02105 0.02107 0.02109 0.02113 0.02118 0.02122 0.02123 0.02142 0.02736 0.03444 0.04464 0.04866 0.05186 0.05491 0.06043 0.09024 0.10592 0.12729 0.13535 0.14560 0.15603 0.15849 0.15995 0.15999 0.16000 0.16001 0.16002 0.16005 0.16014 0.16035 0.16065 0.21472 0.21627 0.21988 0.21999 0.22001 0.22019 0.22189 0.23119 0.23481 0.23531 0.24344 0.24826 0.25204 0.26062 0.27527 0.28098 0.31773 0.31950 0.32211 0.32282 0.32513 0.33237 0.34240 0.34503 0.34609 0.34879 0.34913 0.34933 0.34948 0.34956 0.34963 0.34972 0.35099 0.35578 0.36902 0.41393 0.41645 0.41673 0.41910 0.44757 0.45091 0.45281 0.45449 0.45731 0.45790 0.45886 0.46113 0.47422 0.50012 0.69496 0.81399 RFO step: Lambda=-1.20164715D-07. 1 2 0.00142771 0.00000076 0.00000046 0.00000036 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.40588 2.77091 2.62215 1.92826 2.78635 2.46966 2.92948 2.08473 2.08884 2.10538 2.09283 2.85362 2.68023 2.68361 2.79454 2.68507 2.68892 2.66470 2.06908 2.66909 2.07346 2.10587 2.67446 2.07024 2.67243 2.07032 2.66838 2.07417 2.66137 2.06921 2.07061 2.67223 2.07023 2.67977 2.07072 2.07078 2.13691 2.05246 2.09380 2.07075 1.95496 1.87120 1.91313 1.91682 1.90271 1.90437 1.90941 1.98143 1.88943 1.90497 1.88044 1.89551 2.04680 2.15638 2.07972 2.12778 2.12365 2.03166 2.08292 2.11916 2.08110 2.10295 2.05885 2.12137 2.10013 2.11187 2.07056 2.14106 2.12541 2.01671 2.09632 2.09231 2.09456 2.09695 2.09073 2.09547 2.10292 2.08556 2.09470 2.09781 2.06350 2.12186 2.09011 2.09766 2.09538 2.09316 2.09474 2.09528 2.09884 2.09333 2.09101 2.09253 2.09518 2.09547 -1.89725 0.20664 2.27159 1.24924 -2.93007 -0.86512 -0.06581 3.09023 3.07078 -0.05637 2.07516 -0.05730 -2.16332 -3.11646 0.02896 -1.09436 1.08328 3.13847 3.11165 -0.99389 1.06129 1.02600 -3.07954 -1.02436 -0.32887 2.79832 2.78700 -0.36900 3.13789 0.00323 0.02085 -3.11381 -3.13194 -0.02880 -0.01653 3.08661 3.11022 -0.03498 -0.03139 3.10660 -3.13910 0.00406 0.00250 -3.13752 3.13994 -0.00684 -0.00167 3.13474 -0.00946 3.13483 3.12496 -0.01394 0.00084 3.13303 -3.10320 0.02900 -0.00646 -3.13838 3.13243 0.00051 0.01074 -3.14051 -3.12143 0.01050 -0.00146 -3.14112 3.13855 -0.00111 -0.00020 3.13917 -3.13644 0.00293 -0.00044 -3.13971 3.13923 -0.00005 0.00127 3.14054 -3.13811 0.00117 0.00005 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00001 0.00001 0.00008 0.00001 -0.00012 -0.00001 0.00002 0.00000 0.00002 -0.00007 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00008 0.00022 -0.00006 0.00003 0.00003 0.00010 -0.00009 -0.00002 -0.00006 0.00007 -0.00002 0.00009 -0.00005 -0.00005 0.00009 -0.00011 0.00003 0.00009 0.00002 -0.00011 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00149 -0.00137 -0.00136 -0.00123 -0.00111 -0.00110 -0.00003 -0.00003 -0.00029 -0.00030 0.00108 0.00095 0.00098 0.00010 -0.00057 -0.00105 -0.00094 -0.00097 -0.00112 -0.00102 -0.00104 -0.00110 -0.00099 -0.00102 0.00031 0.00032 0.00044 0.00045 -0.00003 0.00012 -0.00016 -0.00001 -0.00002 0.00003 0.00011 0.00016 -0.00029 0.00035 -0.00017 0.00047 0.00010 0.00005 -0.00002 -0.00007 -0.00008 -0.00006 0.00004 0.00006 0.00011 0.00009 -0.00005 -0.00007 -0.00002 -0.00002 -0.00006 -0.00006 -0.00001 -0.00008 0.00001 -0.00006 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00005 0.00004 -0.00004 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00008 0.00004 0.00001 0.00001 -0.00004 -0.00013 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00005 -0.00013 -0.00016 -0.00008 -0.00005 0.00000 -0.00003 0.00014 0.00001 0.00013 -0.00004 -0.00007 -0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00005 0.00006 0.00008 -0.00014 -0.00005 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00010 0.00013 0.00010 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00127 0.00116 0.00114 0.00167 0.00156 0.00155 0.00001 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-0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 2.40591 2.77095 2.62212 1.92829 2.78641 2.46966 2.92945 2.08477 2.08887 2.10540 2.09281 2.85342 2.68024 2.68357 2.79460 2.68507 2.68890 2.66470 2.06907 2.66908 2.07349 2.10585 2.67446 2.07023 2.67245 2.07031 2.66839 2.07417 2.66136 2.06920 2.07061 2.67222 2.07023 2.67977 2.07072 2.07078 2.13697 2.05245 2.09376 2.07081 1.95482 1.87119 1.91317 1.91690 1.90276 1.90436 1.90948 1.98145 1.88935 1.90504 1.88039 1.89547 2.04692 2.15619 2.07980 2.12792 2.12376 2.03141 2.08290 2.11919 2.08110 2.10289 2.05888 2.12139 2.10009 2.11173 2.07074 2.14111 2.12540 2.01668 2.09631 2.09230 2.09457 2.09695 2.09074 2.09545 2.10293 2.08557 2.09468 2.09781 2.06351 2.12186 2.09013 2.09765 2.09537 2.09316 2.09474 2.09529 2.09885 2.09333 2.09101 2.09253 2.09518 2.09547 -1.89746 0.20643 2.27137 1.24968 -2.92961 -0.86467 -0.06583 3.09047 3.07009 -0.05680 2.07517 -0.05746 -2.16338 -3.11471 0.02855 -1.09485 1.08292 3.13807 3.11121 -0.99421 1.06094 1.02550 -3.07992 -1.02477 -0.32879 2.79814 2.78743 -0.36883 3.13787 0.00355 0.02050 -3.11382 -3.13206 -0.02894 -0.01630 3.08682 3.10882 -0.03435 -0.03279 3.10723 -3.13919 0.00403 0.00241 -3.13755 3.14001 -0.00681 -0.00160 3.13477 -0.00919 3.13500 3.12486 -0.01413 0.00081 3.13303 -3.10321 0.02902 -0.00652 -3.13858 3.13247 0.00041 0.01068 -3.14043 -3.12151 0.01056 -0.00139 -3.14109 3.13856 -0.00113 -0.00023 3.13914 -3.13642 0.00296 -0.00046 -3.13974 3.13923 -0.00005 0.00127 3.14055 -3.13810 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.005863 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496182e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 4 7 24 5 11 5 20 21 22 23 7 9 10 11 14 15 12 25 13 26 27 16 28 16 29 17 30 18 31 32 19 33 19 34 35 1.2731 1.4663 1.3876 1.0204 1.4745 1.3069 1.5502 1.1032 1.1054 1.1141 1.1075 1.5101 1.4183 1.4201 1.4788 1.4209 1.4229 1.4101 1.0949 1.4124 1.0972 1.1144 1.4153 1.0955 1.4142 1.0956 1.412 1.0976 1.4083 1.095 1.0957 1.4141 1.0955 1.4181 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 7 5 2 2 2 5 5 20 3 3 3 4 4 22 7 7 9 1 1 2 11 11 14 6 6 12 6 6 13 3 3 8 9 9 16 10 10 16 8 8 17 8 8 18 12 12 13 14 14 19 15 15 19 17 17 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 7 24 24 11 5 20 21 20 21 21 4 22 23 22 23 23 9 10 10 2 6 6 14 15 15 12 25 25 13 26 26 8 27 27 16 28 28 16 29 29 17 30 30 18 31 31 13 32 32 19 33 33 19 34 34 18 35 35 122.436 117.5975 119.966 118.6453 112.0107 107.2117 109.6146 109.8256 109.0172 109.1126 109.4014 113.5273 108.2565 109.1468 107.7415 108.6047 117.273 123.5516 119.1593 121.9127 121.6762 116.4058 119.3424 121.4191 119.2385 120.4899 117.9634 121.5454 120.3285 121.0015 118.6343 122.6737 121.7771 115.5489 120.11 119.8803 120.0095 120.1466 119.7898 120.0615 120.4885 119.494 120.0175 120.1955 118.2301 121.5737 119.7544 120.1869 120.0564 119.9293 120.0197 120.0509 120.2547 119.939 119.8063 119.8934 120.0448 120.0617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 7 24 24 24 4 4 24 24 11 11 11 5 5 2 2 2 20 20 20 21 21 21 9 9 10 10 7 7 10 10 7 7 9 9 14 14 15 15 11 11 15 15 11 11 14 14 6 6 25 25 6 6 26 26 9 9 28 28 10 10 29 29 8 8 30 30 8 8 31 31 14 14 33 33 15 15 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 7 7 7 7 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 20 21 5 20 21 1 6 1 6 4 22 23 8 27 3 22 23 3 22 23 3 22 23 1 2 1 2 12 25 12 25 13 26 13 26 3 27 3 27 17 30 17 30 18 31 18 31 16 28 16 28 16 29 16 29 13 32 13 32 12 32 12 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -108.7043 11.8394 130.1524 71.5759 -167.8804 -49.5675 -3.7704 177.0569 175.943 -3.2297 118.8979 -3.2832 -123.949 -178.5601 1.6591 -62.7021 62.0676 179.8208 178.2845 -56.9459 60.8074 58.7854 -176.4449 -58.6917 -18.8427 160.3321 159.6832 -21.142 179.7878 0.1848 1.1946 -178.4084 -179.4467 -1.65 -0.9471 176.8496 178.2026 -2.004 -1.7983 177.9952 -179.8574 0.2328 0.1434 -179.7664 179.9053 -0.3917 -0.0955 179.6075 -0.5418 179.6127 179.0468 -0.7987 0.0481 179.5097 -177.8003 1.6613 -0.3703 -179.816 179.475 0.0294 0.6156 -179.938 -178.8445 0.6018 -0.0836 -179.9732 179.8258 -0.0638 -0.0117 179.8611 -179.7046 0.1681 -0.0251 -179.8923 179.8645 -0.0028 0.0727 179.9399 -179.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280407 0.000000 4.645162 3.046270 0.000000 2.796408 1.478858 2.457945 0.000000 3.531612 2.506552 1.472827 1.544639 0.000000 2.404173 2.441930 5.085297 3.830609 4.598904 0.000000 1.220970 1.395730 4.134300 2.500397 3.350266 1.499523 0.000000 6.521300 4.850011 2.406849 4.736434 3.772052 6.296489 5.809356 0.000000 3.007413 3.549372 6.404808 4.860979 5.813820 1.401358 2.491878 7.679501 0.000000 3.522407 3.032587 5.016620 4.437762 4.888924 1.400690 2.527498 5.681841 2.431268 0.000000 5.200238 3.765603 1.293381 3.526033 2.395942 5.345602 4.638701 1.482790 6.735481 4.968627 0.000000 4.354306 4.734522 7.445577 6.129056 7.013442 2.420379 3.780779 8.417887 1.397743 2.802230 7.630699 0.000000 4.722508 4.362301 6.295336 5.800647 6.270222 2.419238 3.803790 6.652059 2.800863 1.397781 6.132288 2.424634 0.000000 7.287782 5.802022 3.658229 5.887636 4.878321 6.831890 6.564255 1.406350 8.206558 5.986790 2.485868 8.781609 6.760024 0.000000 7.265266 5.333100 2.874832 5.093211 4.345588 7.014978 6.492863 1.404079 8.344255 6.476570 2.521810 9.091406 7.420865 2.428661 0.000000 5.057703 5.061809 7.398455 6.524023 7.206916 2.792333 4.291401 7.968802 2.422376 2.423438 7.372115 1.398740 1.399184 8.142564 8.681842 0.000000 8.584289 6.965862 4.829153 7.084572 6.152019 7.940810 7.785329 2.427841 9.280277 6.993018 3.772994 9.743225 7.603851 1.396191 2.798771 8.988299 0.000000 8.566775 6.583135 4.269291 6.442887 5.741156 8.100106 7.727016 2.427213 9.403651 7.417105 3.797655 10.024299 8.196935 2.798625 1.397516 9.479905 2.421711 0.000000 9.157901 7.306997 5.075996 7.324469 6.515950 8.518043 8.303876 2.804114 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0.73240 0.62789 0.88223 0.82910 0.91500 0.10809 0.13836 0.15677 1.17434 0.81419 0.73751 0.63931 0.84322 0.87491 0.91907 0.09839 0.13388 0.17289 1.17432 0.81389 0.75760 0.41822 0.92656 0.89688 0.80047 -0.17008 -0.10243 0.17463 1.17446 0.81396 0.79087 0.25094 0.82355 0.91551 0.78393 0.12105 0.08828 0.12846 1.17436 0.81394 0.76040 0.40357 0.84586 0.85056 0.91743 0.03575 0.01200 -0.22910 1.17437 0.81400 0.75470 0.54806 0.91755 0.93392 0.77100 0.09351 0.14992 0.23136 1.17436 0.81402 0.75218 0.53897 0.93795 0.90802 0.78473 0.22494 0.04733 0.22515 1.17447 0.81401 0.77479 0.51690 0.83330 0.81969 0.92511 0.15174 0.11099 0.22856 1.17439 0.81413 0.75716 0.50584 0.94116 0.90919 0.77031 0.15900 -0.02491 0.21441 1.17439 0.81413 0.75676 0.50188 0.92276 0.92169 0.77640 0.01818 0.10458 0.23197 1.17437 0.81403 0.75421 0.53622 0.84815 0.85229 0.92502 0.18211 0.13449 0.16757 1.17437 0.81400 0.75496 0.54946 0.83927 0.85964 0.92203 0.13502 0.17506 0.14810 1.17440 0.81415 0.75757 0.51187 0.91809 0.92851 0.77092 0.00880 0.13193 0.21548 1.17438 0.81413 0.75617 0.50722 0.84420 0.85858 0.92052 0.11388 0.16220 0.07780 1.17439 0.81412 0.75636 0.50958 0.84685 0.84659 0.92840 0.13026 0.07748 0.13990 1.17440 0.81414 0.75856 0.51036 0.85268 0.85632 0.90706 0.19379 0.17136 -0.00338 0.50248 0.25504 0.50845 0.26138 0.51104 0.27540 0.50696 0.26798 0.49669 0.17996 0.51470 0.22410 0.51864 0.23180 0.51621 0.26819 0.51858 0.24634 0.51896 0.24778 0.51921 0.24791 0.51228 0.21305 0.51860 0.24695 0.51920 0.24821 0.51890 0.24786 0.51893 0.24615 -2.0980 2.9046 0.3338 3.5985 -107.2386 -108.3249 -108.0066 5.6735 4.4796 -5.6144 0.6181 -0.4682 -0.1499 5.6735 4.4796 -5.6144 26.4543 28.3196 -3.3051 -17.4478 94.9531 23.6149 -28.7761 4.5590 -5.3106 -15.1778 -7328.4803 -1900.8397 -537.7442 -8.5129 175.0630 160.8018 114.2636 213.6634 185.1552 -1576.5702 -1390.1223 -420.8202 13.3525 85.5058 -14.3502 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326798 0.000000 4.861096 2.958691 0.000000 2.852388 1.466301 2.468971 0.000000 3.847014 2.501402 1.474474 1.550214 0.000000 2.433168 2.463620 5.071001 3.847277 4.718222 0.000000 1.273137 1.387583 4.178703 2.501596 3.508456 1.510073 0.000000 6.580549 4.608099 2.445714 4.703830 3.788438 5.986301 5.649287 0.000000 2.859790 3.714388 6.440213 4.984341 5.948240 1.418315 2.500955 7.375612 0.000000 3.709706 2.946440 4.952890 4.393678 5.010971 1.420105 2.582140 5.289352 2.447665 0.000000 5.325622 3.527814 1.306889 3.452159 2.393651 5.149059 4.545892 1.478808 6.524902 4.771864 0.000000 4.262072 4.898273 7.475939 6.258449 7.152952 2.455503 3.811118 8.066018 1.410096 2.825937 7.404088 0.000000 4.874082 4.346942 6.241981 5.801177 6.396037 2.457093 3.866120 6.216443 2.824516 1.412422 5.917969 2.447339 0.000000 7.317370 5.545826 3.710251 5.834847 4.891418 6.473820 6.376600 1.420879 7.782296 5.607010 2.503012 8.294746 6.298352 0.000000 7.332531 5.145461 2.928548 5.136502 4.402500 6.706020 6.347056 1.422916 8.115207 5.975718 2.530890 8.795773 6.873006 2.453296 0.000000 5.099157 5.155714 7.395244 6.605020 7.348080 2.839739 4.348271 7.565033 2.448190 2.449721 7.148440 1.415264 1.414187 7.642046 8.252031 0.000000 8.597093 6.730677 4.901547 7.070581 6.191208 7.541199 7.583314 2.459405 8.825030 6.515541 3.803984 9.195736 7.008905 1.412046 2.832431 8.379763 0.000000 8.606083 6.400924 4.335056 6.502160 5.807999 7.738051 7.554699 2.454357 9.116753 6.832267 3.816928 9.647266 7.526917 2.825355 1.408334 8.937036 2.451402 0.000000 9.176658 7.101981 5.153512 7.358110 6.577526 8.116701 8.108366 2.838484 9.443983 7.077540 4.317104 9.834776 7.591553 2.446630 2.450878 8.998565 1.414086 1.418071 0.000000 2.372057 2.079517 3.424147 1.103194 2.186378 4.047323 2.550006 5.698063 4.948331 4.891206 4.358865 6.316305 6.273557 6.768033 6.202749 6.884121 8.053758 7.580844 8.410336 0.000000 3.686429 2.111882 2.698297 1.105364 2.177550 4.499842 3.269997 4.924591 5.628887 4.943500 3.870803 6.857223 6.309695 6.192693 5.046585 7.150793 7.311578 6.366382 7.387876 1.799282 0.000000 3.594262 2.773521 2.174135 2.185724 1.114122 4.550253 3.405652 4.028173 5.693746 4.902088 2.549564 6.880318 6.241368 4.870767 4.934905 7.118837 6.254909 6.300143 6.865771 2.497277 3.094306 0.000000 4.538065 3.430540 2.103258 2.162403 1.107479 5.716777 4.404031 4.425389 6.885861 6.090814 3.124291 8.143587 7.484846 5.581361 4.880071 8.408217 6.836681 6.272702 7.132354 2.497548 2.472254 1.804183 0.000000 3.234428 1.020393 2.829619 2.139508 2.900382 2.611930 2.093087 4.054813 3.973661 2.591790 3.250096 4.952336 3.933543 4.985874 4.467847 4.939319 6.052321 5.629548 6.330011 2.987283 2.452954 3.292608 3.875655 0.000000 2.503296 3.987957 6.808053 5.043064 6.094630 2.160276 2.650372 8.024305 1.094908 3.428470 7.027779 2.191502 3.919002 8.516874 8.772672 3.450481 9.638279 9.861699 10.261260 4.767603 5.704777 5.812214 6.922986 4.473393 0.000000 4.063339 2.685897 4.095598 4.016564 4.409348 2.196752 2.837887 4.223044 3.450708 1.097228 3.823880 3.922365 2.164296 4.588133 4.887188 3.433793 5.493759 5.742510 6.013244 4.721133 4.505775 4.397736 5.500538 2.065697 4.343074 0.000000 5.079945 3.689989 2.117472 3.734365 2.623781 4.964549 4.418512 2.202310 6.251885 4.658318 1.114377 7.110992 5.759681 2.666191 3.495984 6.904446 4.076059 4.656023 4.890496 4.458196 4.409709 2.277368 3.409516 3.593474 6.727537 3.834767 0.000000 4.914362 5.849565 8.504617 7.152077 8.095741 3.446190 4.675057 9.150002 2.174336 3.921453 8.457238 1.095522 3.440778 9.357915 9.889853 2.180376 10.255466 10.740301 10.913189 7.096915 7.750249 7.787388 9.050847 5.976938 2.528792 5.017793 8.125848 0.000000 5.836719 5.016137 6.498836 6.430460 6.876994 3.447686 4.753801 6.063054 3.919994 2.175490 6.026178 3.441287 1.095566 5.980246 6.654189 2.180001 6.494195 7.117413 7.044791 7.028547 6.875599 6.760166 7.974805 4.432740 5.014361 2.482715 5.922342 4.347792 0.000000 7.060369 5.574161 4.011317 5.926000 4.938066 6.263470 6.210578 2.181578 7.490441 5.461593 2.706578 7.980727 6.115178 1.097605 3.447114 7.374785 2.179289 3.922952 3.441748 6.748232 6.463001 4.668074 5.676787 5.147410 8.199403 4.552782 2.394872 9.005308 5.857483 0.000000 7.067701 4.826483 2.599009 4.619149 4.016324 6.666137 6.137525 2.167404 8.076580 6.101797 2.728004 8.867161 7.117438 3.435512 1.094980 8.448712 3.927127 2.190264 3.453305 5.682957 4.332843 4.761105 4.360469 4.203562 8.647126 5.060909 3.824276 9.948406 7.020596 4.337400 0.000000 6.169637 6.229416 8.377260 7.684918 8.399396 3.935458 5.443839 8.354220 3.441489 3.442261 8.055928 2.182443 2.180074 8.311090 9.017931 1.095720 8.926375 9.585771 9.544740 7.979218 8.207151 8.158296 9.469858 5.956990 4.360505 4.334513 7.801891 2.514135 2.511801 8.034260 9.277900 0.000000 9.274843 7.543230 5.857219 7.964775 7.068843 8.111488 8.275767 3.451056 9.319922 7.027338 4.679316 9.574823 7.360777 2.177587 3.927950 8.681786 1.095520 3.445013 2.179758 8.909764 8.282363 7.010426 7.740338 6.884340 10.168093 6.077529 4.756107 10.599972 6.759186 2.509226 5.022624 9.131196 0.000000 9.294491 7.020276 5.006750 7.058328 6.470789 8.438216 8.233867 3.447223 9.809660 7.545789 4.701647 10.336834 8.221346 3.921127 2.173595 9.620623 3.442953 1.095780 2.180928 8.145472 6.762260 7.086410 6.845413 6.219946 10.545822 6.476190 5.625326 11.423939 7.795829 5.018723 2.528595 10.251543 4.348769 0.000000 10.213806 8.125642 6.229779 8.414885 7.663772 9.044514 9.117269 3.934294 10.341501 7.934313 5.412904 10.643227 8.324130 3.439933 3.442523 9.719770 2.179934 2.183705 1.095812 9.477099 8.402045 7.961438 8.200789 7.314669 11.198710 6.896022 5.965959 11.708525 7.676394 4.347454 4.361088 10.181619 2.511336 2.511679 0.000000 0.5337722 0.1823156 0.1441329 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= 213 213 213 213 213 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 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= 10731 NPrTT= 55062 LenC2= 9249 LenP2D= 29488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.00D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.649553760294 -802.642866144905 0.006687615389 -802.832891455844 -0.190025310939 -802.890114344275 -0.057222888431 -802.947873232260 -0.057758887984 -802.951268120883 -0.003394888623 -802.951959636220 -0.000691515338 -802.952128980481 -0.000169344260 -802.952138378988 -0.000009398507 -802.952217310677 -0.000078931689 -802.952217316161 -0.000000005484 -802.952217596954 -0.000000280793 -802.952217704983 -0.000000108029 -802.952217725110 -0.000000020127 -802.952217728652 -0.000000003542 -802.952217728669 -0.000000000017 -802.952217728671 -0.000000000002 -802.952217729 17 7.995485533674e+02 -4.362812165498e+03 1.513196379317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25417891e-01 1.14274157e+00 1.31341349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 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 0.029118253 -0.057499787 -0.027050078 -0.006744319 -0.009773473 -0.000784634 0.008421681 -0.010112888 0.002837250 0.006818643 -0.005211312 0.003464608 -0.003839429 -0.007965607 0.002613714 -0.004684670 -0.009885034 0.003045938 -0.028837108 0.046876189 0.028929338 0.010816540 -0.008709167 -0.008185980 0.007542356 -0.005942315 0.000830265 -0.007544777 0.001223159 0.000845601 -0.012283114 0.012635969 0.002921330 0.009946727 -0.000754736 0.001914074 -0.005222586 0.008417571 -0.003549309 0.000917356 -0.000151351 -0.004845284 0.000172628 -0.004427912 0.012078893 0.003991664 0.010655257 -0.002152925 -0.003605871 0.007345487 -0.007905542 -0.001060701 -0.002702787 0.009832430 -0.008021537 0.008635792 -0.000448951 -0.002663124 0.009088247 -0.000653314 -0.000061574 0.000196343 -0.006404277 0.000128484 0.002698418 -0.000144572 0.002484075 0.003820727 0.001935070 0.001990064 0.006764687 0.001622583 0.000320206 -0.002258910 0.000447952 -0.004896337 -0.001040162 -0.000785796 0.005415637 -0.003466582 -0.004165790 0.004224956 0.000665720 0.000826496 -0.002376262 0.003575147 -0.001804090 0.002995427 -0.001240077 -0.005061155 0.001969688 -0.001897405 -0.000833283 0.001797638 0.003832545 -0.000838271 -0.001552123 0.003072450 -0.003348472 -0.002083840 0.000252939 0.004096323 -0.003594649 0.003282855 0.000719860 0.057499787 0.010462567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.963684740279 -802.963829094764 -0.000144354485 -802.963828841680 0.000000253084 -802.963949654860 -0.000120813181 -802.963946456983 0.000003197877 -802.963950198683 -0.000003741700 -802.963950185850 0.000000012833 -802.963950241907 -0.000000056058 -802.963950242168 -0.000000000261 -802.963950242564 -0.000000000396 -802.963950242599 -0.000000000035 -802.963950243 11 7.988482241812e+02 -4.364133285239e+03 1.514205274585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -18.727226 -14.024985 -14.003205 -9.999176 -9.949465 -9.934827 -9.929959 -9.925589 -9.923954 -9.920107 -9.919778 -9.919155 -9.917973 -9.916604 -9.916516 -9.916205 -9.913265 -9.913114 -9.909986 -0.940422 -0.857264 -0.836071 -0.786054 -0.784018 -0.712172 -0.696168 -0.685353 -0.682947 -0.670829 -0.607240 -0.575704 -0.560529 -0.553920 -0.544653 -0.530758 -0.507857 -0.490862 -0.467625 -0.447804 -0.442764 -0.429815 -0.420708 -0.411261 -0.401556 -0.396716 -0.390809 -0.382597 -0.381248 -0.379310 -0.361653 -0.355878 -0.344165 -0.338376 -0.333754 -0.320272 -0.316048 -0.310577 -0.308899 -0.305509 -0.290376 -0.237646 -0.235770 -0.232376 -0.225203 -0.213532 -0.209651 -0.200627 -0.087675 -0.070795 -0.047830 -0.045613 -0.004260 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85921 0.97107 0.86291 1.16333 1.13108 1.08315 0.38708 0.30256 0.39293 1.15915 0.83118 0.82320 0.70972 1.01606 0.97243 1.12391 0.20730 0.16030 0.38586 1.15979 0.83033 0.88227 0.77241 0.88958 0.88301 1.12742 0.17560 0.06856 0.27745 1.17430 0.81427 0.73324 0.62464 0.89884 0.81553 0.92619 0.10104 0.11953 0.16302 1.17435 0.81418 0.73821 0.63889 0.83929 0.87421 0.92182 0.09514 0.12696 0.18109 1.17437 0.81392 0.75519 0.46144 0.92030 0.89073 0.78945 -0.19082 -0.10805 0.21862 1.17454 0.81403 0.79051 0.24020 0.82140 0.90553 0.76163 0.10579 0.07831 0.14231 1.17438 0.81396 0.75894 0.42057 0.83406 0.85382 0.91292 0.05516 0.00204 -0.24427 1.17441 0.81402 0.75568 0.56256 0.91928 0.94507 0.74006 0.11207 0.11721 0.21220 1.17439 0.81404 0.75109 0.55796 0.93089 0.91184 0.76783 0.16687 0.03054 0.24543 1.17449 0.81401 0.77464 0.52337 0.82140 0.83377 0.90989 0.16898 0.09368 0.22816 1.17442 0.81415 0.75613 0.52516 0.93638 0.90984 0.75866 0.14961 -0.04214 0.23955 1.17441 0.81414 0.75554 0.52231 0.91852 0.92398 0.76196 0.03716 0.10206 0.23020 1.17441 0.81405 0.75388 0.55299 0.83170 0.85311 0.92015 0.19075 0.13093 0.15657 1.17440 0.81401 0.75489 0.56229 0.82048 0.86315 0.92118 0.14731 0.15933 0.15656 1.17444 0.81417 0.75848 0.52369 0.91003 0.93311 0.75333 0.00329 0.12064 0.23629 1.17441 0.81416 0.75580 0.52082 0.82716 0.85995 0.91823 0.12711 0.14465 0.08411 1.17442 0.81414 0.75595 0.52310 0.83102 0.84962 0.92320 0.15280 0.07063 0.12525 1.17444 0.81416 0.75846 0.52572 0.83351 0.86120 0.90016 0.19816 0.17313 -0.00863 0.50528 0.23786 0.51250 0.25670 0.51160 0.29301 0.51071 0.26062 0.49519 0.18535 0.50968 0.21486 0.51688 0.26608 0.51213 0.28069 0.51547 0.25287 0.51567 0.25448 0.51487 0.25479 0.51100 0.21419 0.51551 0.25278 0.51566 0.25389 0.51551 0.25441 0.51547 0.25282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.285837 -0.389109 -0.066407 -0.370609 -0.404157 0.274842 0.165755 0.418427 -0.352558 -0.350877 -0.342393 -0.221749 -0.240306 -0.378538 -0.373621 -0.227467 -0.226402 -0.220129 -0.230310 0.256859 0.230793 0.195396 0.228669 0.319459 0.275461 0.217037 0.207173 0.231657 0.229848 0.230340 0.274812 0.231706 0.230448 0.230082 0.231706 0.00000 -1.00172226e+00 1.25140939e+00 -4.51249849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5461 3.1808 -0.1147 4.0759 -111.3683 -106.7167 -108.4183 5.5906 0.3215 -3.5521 -2.5339 2.1178 0.4161 5.5906 0.3215 -3.5521 14.9855 29.5852 -9.9045 -23.2470 102.9253 -6.0186 -25.1518 1.7983 -7.7801 -12.8832 -6788.6308 -2116.9152 -507.1164 45.0624 -6.1698 183.0991 140.9223 172.1615 202.7402 -1521.2461 -1256.6620 -462.6974 25.4599 58.3340 -16.6520 0 -802.9639502 8.164E-9 2.062E-5 -1.8838757,1.5744991,0.3093766,4.1564983,0.2390062,-2.6408815 C01 [X(C16H16N2O1)] -1.0017223 1.2514094 -0.045125 @ 0.000030327 -0.000038678 -0.000000886 0.000006274 0.000010000 -0.000045523 -0.000010950 0.000004409 0.000008003 0.000002843 -0.000009753 0.000023127 0.000043078 0.000023736 -0.000014899 -0.000007026 -0.000032483 0.000000161 -0.000054394 0.000068644 -0.000002452 0.000034186 0.000034158 0.000010647 0.000008685 -0.000008619 0.000037037 -0.000019326 0.000019585 0.000010105 -0.000106689 -0.000072353 -0.000034346 -0.000001966 0.000005881 -0.000006663 0.000002119 -0.000008689 0.000000803 0.000012085 0.000004423 -0.000001693 0.000002165 0.000006173 -0.000001766 0.000006041 -0.000003451 -0.000001373 -0.000009447 -0.000001681 -0.000002714 -0.000000299 -0.000007548 -0.000003029 0.000002941 0.000000977 -0.000009461 0.000007586 -0.000020968 0.000006368 0.000009688 -0.000005498 0.000008196 -0.000000406 -0.000003107 -0.000003876 0.000003382 0.000013517 0.000002436 0.000012055 0.000025754 0.000013249 -0.000000175 0.000003338 -0.000004597 -0.000005318 -0.000029328 0.000007212 0.000028381 0.000020224 0.000008726 -0.000000057 0.000001631 0.000005169 0.000002540 -0.000000772 0.000002274 0.000002097 0.000001603 -0.000000732 -0.000001827 0.000000275 -0.000004634 0.000002112 0.000001014 0.000007836 0.000001301 -0.000001011 -0.000002808 -0.000002939 -0.000000647 -0.000006451 0.000000932 -0.000000756 -0.000003445 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292258 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4054.inp" -scrdir="/scratch/" chk=000292258-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 000292258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 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 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 0 2 2 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 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| 0.000112 0.000042 0.099335 0.029286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.1157918720 222 520 222 67 67 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326798 0.000000 4.861096 2.958691 0.000000 2.852388 1.466301 2.468971 0.000000 3.847015 2.501402 1.474474 1.550215 0.000000 2.433168 2.463620 5.071001 3.847277 4.718222 0.000000 1.273137 1.387583 4.178703 2.501596 3.508456 1.510073 0.000000 6.580549 4.608098 2.445714 4.703830 3.788437 5.986301 5.649287 0.000000 2.859791 3.714388 6.440213 4.984341 5.948241 1.418314 2.500956 7.375611 0.000000 3.709707 2.946441 4.952890 4.393679 5.010972 1.420105 2.582141 5.289351 2.447665 0.000000 5.325622 3.527814 1.306889 3.452159 2.393651 5.149059 4.545892 1.478807 6.524902 4.771864 0.000000 4.262072 4.898273 7.475939 6.258449 7.152952 2.455503 3.811118 8.066018 1.410096 2.825937 7.404088 0.000000 4.874082 4.346942 6.241980 5.801177 6.396037 2.457093 3.866120 6.216443 2.824515 1.412421 5.917969 2.447339 0.000000 7.317371 5.545826 3.710251 5.834848 4.891418 6.473821 6.376601 1.420880 7.782297 5.607011 2.503012 8.294746 6.298352 0.000000 7.332532 5.145461 2.928548 5.136502 4.402499 6.706020 6.347056 1.422917 8.115207 5.975718 2.530889 8.795773 6.873006 2.453297 0.000000 5.099158 5.155715 7.395244 6.605020 7.348080 2.839740 4.348272 7.565033 2.448191 2.449721 7.148440 1.415265 1.414188 7.642046 8.252031 0.000000 8.597094 6.730677 4.901547 7.070581 6.191208 7.541200 7.583315 2.459406 8.825030 6.515541 3.803984 9.195736 7.008905 1.412046 2.832432 8.379764 0.000000 8.606084 6.400925 4.335057 6.502160 5.808000 7.738051 7.554700 2.454358 9.116753 6.832268 3.816928 9.647266 7.526917 2.825356 1.408335 8.937036 2.451403 0.000000 9.176658 7.101981 5.153512 7.358110 6.577526 8.116701 8.108366 2.838484 9.443983 7.077540 4.317104 9.834776 7.591553 2.446630 2.450879 8.998565 1.414085 1.418072 0.000000 2.372057 2.079516 3.424146 1.103194 2.186378 4.047322 2.550005 5.698062 4.948331 4.891206 4.358865 6.316305 6.273556 6.768033 6.202748 6.884121 8.053758 7.580844 8.410336 0.000000 3.686429 2.111881 2.698297 1.105365 2.177551 4.499842 3.269997 4.924590 5.628887 4.943501 3.870803 6.857223 6.309694 6.192694 5.046585 7.150793 7.311578 6.366382 7.387876 1.799282 0.000000 3.594262 2.773521 2.174134 2.185724 1.114121 4.550253 3.405652 4.028172 5.693746 4.902088 2.549564 6.880318 6.241368 4.870767 4.934905 7.118838 6.254909 6.300143 6.865771 2.497277 3.094306 0.000000 4.538065 3.430540 2.103259 2.162403 1.107478 5.716777 4.404031 4.425389 6.885861 6.090814 3.124292 8.143587 7.484846 5.581362 4.880071 8.408217 6.836681 6.272703 7.132355 2.497548 2.472254 1.804182 0.000000 3.234429 1.020393 2.829619 2.139508 2.900383 2.611930 2.093087 4.054812 3.973661 2.591791 3.250096 4.952336 3.933543 4.985874 4.467846 4.939319 6.052321 5.629548 6.330011 2.987283 2.452953 3.292608 3.875655 0.000000 2.503296 3.987957 6.808052 5.043064 6.094630 2.160276 2.650372 8.024304 1.094907 3.428470 7.027778 2.191501 3.919002 8.516874 8.772672 3.450481 9.638278 9.861699 10.261259 4.767603 5.704777 5.812214 6.922985 4.473393 0.000000 4.063340 2.685898 4.095598 4.016563 4.409349 2.196753 2.837887 4.223043 3.450709 1.097228 3.823879 3.922365 2.164296 4.588133 4.887187 3.433793 5.493759 5.742510 6.013244 4.721132 4.505776 4.397736 5.500538 2.065698 4.343073 0.000000 5.079946 3.689990 2.117472 3.734365 2.623781 4.964549 4.418513 2.202310 6.251886 4.658318 1.114377 7.110992 5.759682 2.666191 3.495984 6.904446 4.076060 4.656024 4.890496 4.458196 4.409710 2.277368 3.409517 3.593475 6.727537 3.834768 0.000000 4.914362 5.849565 8.504617 7.152076 8.095742 3.446189 4.675057 9.150001 2.174336 3.921453 8.457238 1.095522 3.440778 9.357915 9.889852 2.180376 10.255466 10.740301 10.913189 7.096914 7.750249 7.787388 9.050847 5.976939 2.528791 5.017793 8.125849 0.000000 5.836720 5.016137 6.498836 6.430461 6.876995 3.447686 4.753801 6.063054 3.919994 2.175490 6.026178 3.441287 1.095566 5.980247 6.654190 2.180000 6.494195 7.117414 7.044791 7.028547 6.875599 6.760167 7.974806 4.432741 5.014360 2.482716 5.922343 4.347791 0.000000 7.060370 5.574161 4.011317 5.925999 4.938065 6.263470 6.210579 2.181578 7.490441 5.461592 2.706578 7.980727 6.115177 1.097605 3.447114 7.374785 2.179289 3.922952 3.441747 6.748231 6.463001 4.668074 5.676787 5.147410 8.199402 4.552781 2.394872 9.005308 5.857483 0.000000 7.067701 4.826482 2.599009 4.619149 4.016325 6.666137 6.137525 2.167405 8.076580 6.101797 2.728004 8.867161 7.117437 3.435512 1.094979 8.448712 3.927127 2.190264 3.453306 5.682957 4.332843 4.761105 4.360469 4.203561 8.647126 5.060908 3.824277 9.948406 7.020597 4.337400 0.000000 6.169637 6.229416 8.377259 7.684918 8.399396 3.935459 5.443839 8.354220 3.441489 3.442261 8.055927 2.182444 2.180074 8.311090 9.017930 1.095720 8.926376 9.585771 9.544739 7.979218 8.207151 8.158296 9.469858 5.956991 4.360504 4.334513 7.801891 2.514134 2.511801 8.034259 9.277900 0.000000 9.274843 7.543230 5.857219 7.964774 7.068843 8.111488 8.275767 3.451056 9.319922 7.027337 4.679315 9.574823 7.360776 2.177586 3.927950 8.681785 1.095520 3.445013 2.179758 8.909763 8.282363 7.010426 7.740338 6.884340 10.168091 6.077528 4.756107 10.599972 6.759186 2.509226 5.022624 9.131195 0.000000 9.294491 7.020276 5.006750 7.058328 6.470789 8.438216 8.233867 3.447223 9.809660 7.545789 4.701647 10.336834 8.221346 3.921126 2.173594 9.620622 3.442953 1.095779 2.180928 8.145471 6.762259 7.086410 6.845413 6.219946 10.545821 6.476189 5.625326 11.423939 7.795830 5.018723 2.528595 10.251543 4.348768 0.000000 10.213806 8.125642 6.229779 8.414885 7.663772 9.044514 9.117269 3.934295 10.341500 7.934312 5.412904 10.643226 8.324129 3.439932 3.442523 9.719769 2.179934 2.183705 1.095812 9.477099 8.402044 7.961437 8.200789 7.314669 11.198709 6.896021 5.965959 11.708524 7.676394 4.347453 4.361089 10.181618 2.511336 2.511679 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,12,13,14,15,9,10,5,4,11,8,6,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s2s6;;s6;s6;s3s8;s9;s10;s8;s8;s12s13;s14;s15;s17s18;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5337722 0.1823156 0.1441329 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= 10731 NPrTT= 55062 LenC2= 9249 LenP2D= 29488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.00D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.672378432862 -802.571755972547 0.100622460316 -802.800222912695 -0.228466940148 -802.899796261706 -0.099573349012 -802.954687189442 -0.054890927736 -802.962374173049 -0.007686983607 -802.963623584395 -0.001249411346 -802.963893960349 -0.000270375954 -802.963910631703 -0.000016671354 -802.963872046329 0.000038585375 -802.963871241308 0.000000805021 -802.963872501025 -0.000001259717 -802.963872560633 -0.000000059609 -802.963872629481 -0.000000068848 -802.963872637602 -0.000000008121 -802.963872637688 -0.000000000085 -802.963872637677 0.000000000011 -802.963872637719 -0.000000000043 -802.963872638 18 7.988486047355e+02 -4.364133636373e+03 1.514205367127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.48D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D+02 2.05D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.23D-01 7.06D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D-04 7.80D-04. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.59D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.78D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.10D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.973 32.807 220.674 22.855 -7.533 124.982 391.903 96.801 441.430 62.132 -25.894 243.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2446.900S 2018-04-10T06:08:10.000+02:00 -18.72723 -14.02498 -14.00321 -9.99917 -9.94947 -9.93482 -9.92995 -9.92558 -9.92395 -9.92011 -9.91977 -9.91915 -9.91796 -9.91660 -9.91651 -9.91621 -9.91326 -9.91310 -9.90998 -0.94042 -0.85727 -0.83607 -0.78604 -0.78401 -0.71217 -0.69617 -0.68535 -0.68295 -0.67083 -0.60724 -0.57570 -0.56053 -0.55392 -0.54465 -0.53076 -0.50785 -0.49085 -0.46761 -0.44780 -0.44276 -0.42981 -0.42071 -0.41126 -0.40156 -0.39672 -0.39081 -0.38260 -0.38125 -0.37931 -0.36165 -0.35588 -0.34416 -0.33838 -0.33375 -0.32027 -0.31605 -0.31058 -0.30890 -0.30551 -0.29037 -0.23765 -0.23577 -0.23238 -0.22521 -0.21353 -0.20965 -0.20063 -0.08767 -0.07080 -0.04783 -0.04561 -0.00426 0.01227 0.05433 0.08827 0.09319 0.09556 0.09915 0.10452 0.10676 0.11532 0.12183 0.12427 0.12587 0.13497 0.13692 0.14229 0.15364 0.15744 0.16187 0.16897 0.17269 0.17738 0.19022 0.20471 0.20759 0.21355 0.21866 0.22228 0.22509 0.23870 0.24488 0.25566 0.26590 0.26696 0.27304 0.27562 0.28040 0.28785 0.28976 0.30068 0.30831 0.32183 0.32422 0.33219 0.33718 0.34071 0.34750 0.35235 0.36045 0.36742 0.37165 0.37305 0.37788 0.38209 0.38525 0.38713 0.39355 0.39550 0.39700 0.40235 0.40749 0.41034 0.41421 0.41773 0.43367 0.43972 0.45423 0.46064 0.46600 0.46710 0.47549 0.48194 0.49342 0.49675 0.52976 0.53588 0.54694 0.57843 0.58699 0.59505 0.60606 0.61674 0.61829 0.62332 0.62834 0.64271 0.66097 0.67285 0.68771 0.69933 0.71238 0.72858 0.73207 0.74456 0.80362 0.83277 0.84245 0.87568 0.88841 0.89199 0.89901 0.91006 0.91753 0.93472 0.95165 0.95990 0.97081 0.98028 0.99140 1.01009 1.03787 1.04563 1.06166 1.08979 1.10659 1.11141 1.12830 1.13568 1.15818 1.17993 1.20077 1.21691 1.24521 1.27194 1.29239 1.31302 1.32941 1.42163 1.46871 1.48381 1.51181 1.69753 22.27177 22.28530 22.49589 22.50396 22.51977 22.54403 22.54834 22.58397 22.58736 22.61831 22.65226 22.65636 22.67324 22.67575 22.76366 22.76938 31.48802 31.53054 41.56655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.285829 -0.389027 -0.066496 -0.370734 -0.403942 0.275013 0.165642 0.418493 -0.352496 -0.351015 -0.342446 -0.221784 -0.240254 -0.378613 -0.373531 -0.227468 -0.226393 -0.220122 -0.230344 0.256877 0.230796 0.195348 0.228652 0.319458 0.275420 0.217035 0.207216 0.231658 0.229829 0.230355 0.274772 0.231711 0.230433 0.230070 0.231714 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 O N N C C C C C C C C C C C C C C C C -0.285829 -0.069569 -0.066496 0.116940 0.020058 0.275013 0.165642 0.418493 -0.077075 -0.133979 -0.135231 0.009874 -0.010425 -0.148258 -0.098760 0.004243 0.004039 0.009948 0.001370 0.00000 -1.04399405e+00 -1.20453040e+00 -1.75549493e-01 2.27973161e+02 3.28067292e+01 2.20673928e+02 2.28553536e+01 -7.53278008e+00 1.24981999e+02 -13.9250 -7.8632 -3.9746 -0.0009 -0.0007 -0.0003 9.1732 14.7589 22.7108 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 8.8732 14.3053 22.4898 45.4538 57.2059 73.5574 105.0333 133.7914 168.1807 197.0438 267.2101 282.5747 301.4237 340.7580 356.3818 398.8801 403.5403 405.5094 440.9750 485.4837 492.6396 542.0899 582.1524 613.9041 614.1654 624.8912 656.6433 686.2817 700.9232 703.0428 769.0585 781.0908 794.1035 840.9958 855.2717 860.4630 875.6707 907.0847 932.3302 935.9976 980.2302 984.3407 988.6058 988.9834 989.6688 1004.9865 1007.6657 1019.7283 1022.3031 1029.5593 1054.3175 1080.6029 1083.4871 1095.2026 1148.1797 1172.3761 1172.8971 1180.4008 1190.6678 1208.5956 1232.7971 1241.9977 1278.1080 1310.4723 1316.9381 1329.6015 1352.0753 1367.2506 1384.1076 1394.9364 1431.5402 1438.8817 1443.9642 1459.9390 1470.9679 1481.2273 1501.2768 1572.4666 1583.4382 1606.6055 1610.2349 1610.6918 1625.5320 2918.6142 2923.2277 3009.6187 3028.3481 3090.0904 3116.1764 3117.5159 3129.3531 3130.7699 3142.7633 3144.0092 3156.5832 3157.4860 3167.4381 3168.9406 3564.7028 5.6105 4.1844 3.9615 5.7939 4.9575 4.9561 4.5354 4.0595 3.2395 4.4887 4.4294 3.9994 3.3922 4.7695 3.5841 3.2471 3.0840 2.8309 3.3146 3.6517 3.3274 2.1797 1.4281 6.4484 6.1588 4.9770 5.8678 4.7939 1.8110 1.5179 1.7067 2.9546 2.4462 4.2201 1.2566 1.2542 2.4423 3.0135 1.4091 1.4468 1.6420 1.4060 5.0691 1.9427 2.8547 1.3431 1.3504 2.6366 2.4201 2.7415 2.4550 1.6277 1.6005 2.2946 2.7698 1.0662 1.0589 1.1098 1.1330 1.2197 2.0480 1.3615 1.9787 1.4090 1.3350 1.2252 1.3155 1.8563 9.1092 3.6780 2.1042 2.0366 1.1953 1.1157 1.9778 2.3799 2.0796 6.5121 6.3068 6.7289 5.9932 6.1038 6.9710 1.0831 1.0674 1.0669 1.0896 1.1020 1.0874 1.0875 1.0869 1.0869 1.0918 1.0920 1.0958 1.0957 1.1009 1.1006 1.0771 0.0003 0.0005 0.0012 0.0071 0.0096 0.0158 0.0295 0.0428 0.0540 0.1027 0.1863 0.1882 0.1816 0.3263 0.2682 0.3044 0.2959 0.2743 0.3798 0.5071 0.4758 0.3774 0.2852 1.4319 1.3687 1.1450 1.4907 1.3303 0.5242 0.4420 0.5947 1.0621 0.9089 1.7586 0.5416 0.5471 1.1034 1.4609 0.7217 0.7468 0.9296 0.8027 2.9189 1.1195 1.6474 0.7992 0.8079 1.6154 1.4902 1.7122 1.6079 1.1198 1.1070 1.6216 2.1514 0.8635 0.8582 0.9110 0.9463 1.0497 1.8339 1.2374 1.9044 1.4257 1.3641 1.2761 1.4169 2.0446 10.2818 4.2167 2.5406 2.4844 1.4684 1.4010 2.5214 3.0765 2.7615 9.4871 9.3166 10.2332 9.1557 9.3299 10.8526 5.4357 5.3739 5.6937 5.8877 6.1995 6.2214 6.2272 6.2711 6.2767 6.3534 6.3596 6.4329 6.4359 6.5072 6.5118 8.0637 0.3609 2.5886 0.5876 6.5977 0.3658 5.0266 1.1426 0.0144 17.5302 14.0683 2.8146 3.8576 9.6351 0.8311 16.6486 6.7853 1.4085 0.2228 9.1081 13.9376 1.0597 22.5241 106.4475 0.0383 1.4402 7.3305 5.7137 8.1794 57.6547 85.7345 47.5530 16.7480 17.4779 3.1953 0.8530 0.0907 4.5561 1.2014 1.6565 1.4929 15.8881 2.0515 0.2602 0.0560 1.5004 1.6657 2.9279 6.4968 6.1524 13.3603 4.3507 4.5967 11.0199 33.1677 9.7456 1.9782 0.9063 7.1737 7.4877 6.5053 12.1809 2.3782 183.4680 16.4619 2.9964 7.5038 13.3549 3.7371 1.5701 4.1477 1.6270 20.5998 49.7477 9.9265 87.6175 6.5617 215.9484 93.0080 14.8117 78.3271 10.8927 5.2274 57.3835 16.6093 127.1859 13.8911 61.6935 5.1125 12.3978 7.2823 0.7264 1.9992 21.7413 23.0994 20.5458 15.2040 23.2917 20.3402 14.1226 8 7 7 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 0.05 0.01 -0.05 0.02 -0.06 0.04 -0.01 -0.08 0.00 0.00 -0.07 0.04 -0.01 -0.09 0.02 0.10 0.00 -0.01 0.05 -0.02 -0.01 -0.12 0.00 0.01 0.12 0.05 -0.04 0.14 -0.04 0.01 -0.09 -0.03 0.02 0.16 0.07 -0.04 0.19 -0.02 0.00 -0.23 0.07 0.04 -0.04 -0.02 -0.03 0.20 0.03 -0.02 -0.26 0.10 0.03 -0.08 0.02 -0.04 -0.19 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