Gaussian 09 GINC-KIMIK2153 CBGUSER 000123841 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2397999999998 0 1 AuxInfo=1/0/N:20,13,11,12,18,16,9,10,17,19,14,15,21,22,7,8,6,5,4,2,3,1/E:(3,4)(7,8)(15,16)(20,21)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:42SO1O1O1NN2NNCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5;s5;s9;s10;s11s12;s5;s1s14;s14;s15;s16;s17s18;s1;s4s6s19;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31328.inp" -scrdir="/scratch/" chk=000123841.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123841 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 32 16 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 R42 R43 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 2 3 15 20 21 9 10 14 21 22 22 39 40 22 41 42 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 16 17 18 33 19 34 19 35 21 36 37 38 1.4544 1.4547 1.7512 1.7773 1.2454 1.4674 1.4699 1.4004 1.3931 1.3073 1.3769 1.0141 1.0141 1.3748 1.0136 1.0145 1.528 1.097 1.097 1.5271 1.0914 1.0983 1.5237 1.0958 1.0968 1.5239 1.0961 1.0958 1.0955 1.0966 1.4098 1.4089 1.3947 1.3948 1.0879 1.3949 1.0854 1.3949 1.0867 1.4544 1.0849 1.0916 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 15 9 9 10 21 22 22 39 22 22 41 5 5 5 11 11 23 5 5 5 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 5 5 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 36 36 37 4 4 6 6 6 7 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 3 15 20 15 20 20 10 14 14 22 39 40 40 41 42 42 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 15 16 16 14 17 17 18 33 33 19 34 34 19 35 35 18 21 21 36 37 38 37 38 38 6 19 19 7 8 8 119.9714 107.7442 108.0329 108.7152 107.0758 104.2105 116.3644 119.4478 117.4259 120.2015 121.0689 121.5185 117.4119 122.8473 120.7717 116.3809 110.6146 109.736 110.3515 109.9234 108.5874 107.5692 110.5784 112.1651 108.5465 110.2708 109.248 105.8762 111.6305 109.6042 109.5754 109.8 109.2436 106.8684 111.4174 109.9133 109.5028 109.4562 109.6185 106.8222 110.1705 109.9022 109.806 109.8889 109.8268 107.1976 122.061 119.9358 118.0032 120.3782 118.6371 120.9846 121.0069 120.222 118.7702 120.0039 118.958 121.038 120.0018 118.5828 121.4153 119.9995 120.0286 119.9719 111.0771 109.119 107.4039 111.1936 108.7383 109.2165 122.4225 120.6273 116.9204 127.5115 120.4858 111.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 3 3 20 20 2 2 2 3 3 3 15 15 15 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 22 22 21 21 39 39 40 40 41 41 42 42 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 5 5 16 16 5 5 15 15 1 1 14 14 14 14 33 33 15 15 34 34 16 16 35 35 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 21 21 22 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 11 23 24 11 23 24 12 25 26 12 25 26 15 16 15 16 4 19 7 8 6 8 6 8 6 7 6 7 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 1 17 1 17 18 33 18 33 19 34 19 34 19 35 19 35 18 21 18 21 17 21 17 21 4 6 4 6 -155.3888 24.6043 -23.9202 156.0729 90.0089 -89.998 173.3079 -63.7588 54.5176 42.796 165.7293 -75.9943 -72.2942 50.639 168.9155 52.7138 -68.7359 172.8967 -156.8091 81.7413 -36.6261 -53.0266 -176.5688 66.8 155.8839 32.3416 -84.2895 120.0093 -60.0004 -89.8204 90.17 -91.984 89.9935 -179.9998 0.7702 0.4268 179.7112 -179.8949 -0.6105 0.1239 -179.2173 -179.9848 0.674 -52.7429 -174.6173 68.4092 68.596 -53.2783 -170.2518 -173.9759 64.1498 -52.8238 53.2282 -68.2814 174.6637 177.8574 56.3478 -60.7072 -66.1759 172.3145 55.2595 55.3508 176.5783 -65.7371 177.1121 -61.6604 56.0243 -65.994 55.2335 172.9181 -55.5703 -176.8057 65.5052 66.2046 -55.0308 -172.7199 -176.9384 61.8262 -55.8629 -0.0189 179.9882 179.9906 -0.0024 -179.9917 -0.3355 -0.001 179.6553 -179.9883 0.1046 0.0047 -179.9023 0.002 179.881 -179.6591 0.2199 -0.0037 179.9921 179.9014 -0.1028 0.0004 -179.9954 -179.8751 0.1291 -178.0571 0.003 1.9387 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13509 LenP2D= 42133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00608 0.00664 0.00688 0.00941 0.01126 0.01355 0.01387 0.01553 0.01783 0.01899 0.01945 0.01983 0.02009 0.02063 0.02118 0.02153 0.02160 0.02173 0.02230 0.02329 0.02780 0.02785 0.03010 0.03529 0.04218 0.04454 0.04624 0.05020 0.05084 0.05172 0.05653 0.05959 0.06163 0.06225 0.06734 0.06867 0.07855 0.07917 0.08103 0.08156 0.08547 0.09079 0.09318 0.09457 0.09487 0.10836 0.11976 0.12329 0.12474 0.14558 0.15507 0.15554 0.15884 0.15955 0.16000 0.16017 0.16037 0.16073 0.16130 0.16521 0.16814 0.18636 0.19391 0.21187 0.22466 0.22718 0.22997 0.23942 0.24092 0.24526 0.25006 0.25390 0.26217 0.26785 0.27594 0.28308 0.28956 0.29130 0.29206 0.29759 0.33674 0.33963 0.34036 0.34046 0.34065 0.34124 0.34152 0.34165 0.34187 0.34406 0.34629 0.34646 0.35038 0.35092 0.35200 0.35326 0.35461 0.35587 0.37890 0.40153 0.41351 0.42929 0.43665 0.45278 0.45345 0.45398 0.45520 0.46037 0.46203 0.46635 0.47872 0.50754 0.53281 0.57017 0.63457 0.77756 0.84355 0.93346 1.07583 RFO step: Lambda=-2.23519034D-07. 1 2 3 0.00106819 0.00000134 0.00000000 0.00000081 0.00000036 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 R37 R38 R39 R40 R41 R42 R43 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.09498 3.08992 3.65414 3.63706 2.45797 2.80167 2.80461 2.64677 2.62395 2.55583 2.60322 1.92317 1.92052 2.58935 1.96967 1.92390 2.92120 2.10991 2.08375 2.90999 2.07423 2.11105 2.91724 2.09205 2.09098 2.91808 2.08659 2.09200 2.08963 2.09902 2.71849 2.72043 2.65033 2.64397 2.06633 2.67236 2.06982 2.67949 2.06926 2.81675 2.07496 2.07562 2.07700 2.08359 1.85689 1.81023 1.96432 1.88044 1.84963 1.97534 2.08848 2.13521 2.09593 2.03195 2.15069 2.09975 1.97780 2.14945 2.15561 1.93088 1.93345 1.89999 1.90928 1.90468 1.88474 1.95591 1.91194 1.88812 1.91838 1.91276 1.87473 1.94716 1.89483 1.89517 1.93509 1.90982 1.88012 1.92837 1.88207 1.90200 1.93364 1.93121 1.88519 1.91608 1.92470 1.91216 1.92753 1.91666 1.86612 2.19901 2.08866 1.99500 2.20119 1.92252 2.15106 2.14404 2.06489 2.07302 2.10404 2.10873 2.06873 2.11180 2.11026 2.06102 2.05996 2.12322 2.09983 1.90081 1.84991 1.81671 1.96596 1.95932 1.96052 2.19287 2.08614 2.00417 2.02772 2.17094 2.08453 -2.61048 0.39501 -0.29755 2.70793 1.75356 -1.52414 -3.07504 -0.95568 1.11511 0.98337 3.10274 -1.10966 -1.12303 0.99634 3.06712 0.96949 -1.15091 3.06235 -2.59117 1.57161 -0.49831 -0.98072 -3.11476 1.12990 2.59267 0.45863 -1.57990 2.72741 -0.37749 -0.87282 2.30546 0.02334 -3.11535 3.11737 -0.02434 -0.03348 3.10823 -3.13226 0.00944 0.00755 -3.13416 3.12243 -0.01928 -0.96450 -3.10202 1.14167 1.17010 -0.96741 -3.00692 -3.05454 1.09113 -0.94837 0.96060 -1.15498 3.08598 3.09097 0.97539 -1.06684 -1.13571 3.03189 0.98967 0.96264 3.09030 -1.14350 3.07688 -1.07865 0.97074 -1.13494 0.99272 3.04211 -0.94943 -3.07540 1.15398 1.13526 -0.99071 -3.04451 -3.05749 1.09973 -0.95408 -0.12326 -3.11195 2.98335 -0.00534 3.13006 -0.06556 0.02104 3.10861 -3.03050 0.04786 -0.02034 3.05802 -0.01128 3.11489 -3.09860 0.02757 0.03031 -3.13130 -3.04947 0.07210 -0.01510 -3.13696 3.14149 0.01964 -3.13877 0.00011 -0.01764 3.12124 0.00005 0.00007 -0.00005 0.00009 0.00012 0.00002 0.00001 -0.00008 0.00005 -0.00009 0.00004 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00004 -0.00009 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 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-0.00008 -0.00007 -0.00004 0.00046 0.00048 0.00050 0.00013 0.00035 0.00011 -0.00033 -0.00012 -0.00035 -0.00001 0.00021 0.00052 0.00074 -0.00016 -0.00029 -0.00094 -0.00028 0.00035 -0.00028 0.00191 0.00129 0.00048 0.00116 0.00030 0.00097 0.00002 -0.00003 0.00002 -0.00008 -0.00013 -0.00007 -0.00006 -0.00011 -0.00005 -0.00003 -0.00005 0.00008 -0.00012 -0.00014 -0.00001 0.00001 0.00000 0.00013 0.00001 -0.00008 -0.00007 0.00000 -0.00009 -0.00008 0.00001 -0.00008 -0.00007 -0.00003 0.00004 0.00000 -0.00002 0.00005 0.00001 -0.00007 0.00001 -0.00003 -0.00003 -0.00010 -0.00025 -0.00032 0.00003 0.00018 0.00023 0.00038 0.00020 -0.00012 0.00026 -0.00006 -0.00008 -0.00006 -0.00023 -0.00022 -0.00009 -0.00001 0.00022 0.00030 0.00000 -0.00008 -0.00001 -0.00009 -0.00013 0.00000 -0.00005 0.00008 0.00017 0.00013 -0.00019 0.00053 0.00019 0.00003 -0.00001 -0.00032 -0.00004 -0.00021 0.00001 -0.00003 0.00003 0.00012 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00005 0.00004 0.00001 0.00005 -0.00006 0.00024 0.00010 -0.00007 0.00002 -0.00002 0.00003 0.00010 0.00002 -0.00010 0.00007 0.00000 0.00000 -0.00004 0.00019 0.00012 -0.00015 0.00012 -0.00025 -0.00002 0.00008 0.00046 0.00011 0.00024 -0.00023 -0.00014 -0.00003 0.00019 -0.00015 0.00012 -0.00014 0.00002 0.00004 -0.00009 0.00003 0.00008 0.00004 -0.00009 -0.00024 -0.00003 0.00024 0.00003 -0.00012 0.00000 0.00009 0.00005 -0.00004 0.00011 -0.00001 -0.00010 -0.00003 0.00012 -0.00009 -0.00009 0.00008 -0.00003 0.00006 0.00004 -0.00005 0.00025 -0.00010 -0.00014 -0.00016 0.00001 0.00010 0.00002 0.00006 -0.00008 0.00004 -0.00001 -0.00004 0.00009 -0.00011 0.00002 -0.00012 0.00002 0.00010 -0.00026 -0.00016 0.00020 -0.00007 0.00011 0.00016 -0.00009 -0.00006 0.00014 0.00012 0.00002 -0.00014 0.00075 0.00032 0.00074 0.00031 0.00064 0.00021 0.00203 0.00171 0.00192 0.00194 0.00163 0.00183 0.00220 0.00188 0.00209 -0.00021 -0.00025 -0.00023 0.00113 0.00109 0.00112 0.00029 0.00050 0.00024 -0.00099 -0.00077 -0.00104 0.00040 0.00000 0.00174 0.00135 -0.00081 -0.00059 -0.00032 0.00028 0.00037 -0.00019 0.00373 0.00317 0.00000 0.00061 0.00083 0.00144 0.00002 -0.00003 0.00009 -0.00005 -0.00009 0.00003 -0.00003 -0.00008 0.00004 -0.00009 -0.00010 0.00006 -0.00014 -0.00016 0.00001 -0.00001 -0.00002 0.00014 -0.00002 0.00004 0.00001 -0.00009 -0.00003 -0.00007 -0.00006 0.00000 -0.00004 0.00002 -0.00005 -0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00151 -0.00102 -0.00114 -0.00065 0.00088 0.00085 0.00052 0.00049 0.00071 0.00047 0.00027 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00026 0.00023 0.00049 0.00046 -0.00038 -0.00035 -0.00036 -0.00033 0.00039 0.00018 0.00035 0.00015 3.09515 3.09005 3.65395 3.63759 2.45816 2.80170 2.80460 2.64645 2.62392 2.55561 2.60324 1.92314 1.92055 2.58947 1.96966 1.92390 2.92121 2.10990 2.08375 2.91002 2.07424 2.11105 2.91726 2.09208 2.09100 2.91808 2.08664 2.09204 2.08964 2.09907 2.71843 2.72068 2.65043 2.64390 2.06635 2.67235 2.06985 2.67959 2.06929 2.81665 2.07502 2.07562 2.07700 2.08355 1.85708 1.81035 1.96417 1.88056 1.84938 1.97533 2.08856 2.13568 2.09604 2.03218 2.15046 2.09961 1.97777 2.14964 2.15546 1.93100 1.93331 1.90001 1.90932 1.90460 1.88478 1.95599 1.91198 1.88802 1.91814 1.91273 1.87497 1.94718 1.89470 1.89517 1.93518 1.90987 1.88008 1.92847 1.88206 1.90190 1.93360 1.93133 1.88510 1.91599 1.92477 1.91213 1.92759 1.91671 1.86606 2.19927 2.08856 1.99486 2.20103 1.92253 2.15116 2.14406 2.06495 2.07294 2.10408 2.10872 2.06870 2.11189 2.11015 2.06104 2.05984 2.12324 2.09993 1.90055 1.84975 1.81691 1.96589 1.95943 1.96068 2.19278 2.08608 2.00432 2.02784 2.17095 2.08439 -2.60973 0.39533 -0.29682 2.70824 1.75420 -1.52393 -3.07302 -0.95397 1.11702 0.98532 3.10437 -1.10783 -1.12083 0.99822 3.06921 0.96928 -1.15116 3.06212 -2.59003 1.57271 -0.49719 -0.98043 -3.11425 1.13014 2.59168 0.45785 -1.58094 2.72780 -0.37749 -0.87109 2.30681 0.02253 -3.11594 3.11705 -0.02406 -0.03311 3.10803 -3.12853 0.01261 0.00755 -3.13355 3.12326 -0.01784 -0.96448 -3.10204 1.14176 1.17006 -0.96750 -3.00689 -3.05457 1.09106 -0.94833 0.96051 -1.15509 3.08604 3.09082 0.97523 -1.06683 -1.13572 3.03187 0.98981 0.96262 3.09034 -1.14349 3.07678 -1.07868 0.97067 -1.13501 0.99272 3.04207 -0.94940 -3.07545 1.15393 1.13532 -0.99072 -3.04452 -3.05748 1.09966 -0.95415 -0.12477 -3.11297 2.98221 -0.00599 3.13094 -0.06471 0.02157 3.10910 -3.02979 0.04833 -0.02007 3.05805 -0.01131 3.11484 -3.09860 0.02755 0.03058 -3.13106 -3.04898 0.07257 -0.01548 -3.13731 3.14113 0.01931 -3.13838 0.00030 -0.01729 3.12139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.004927 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.040073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 2 3 15 20 21 9 10 14 21 22 22 39 40 22 41 42 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 16 17 18 33 19 34 19 35 21 36 37 38 1.6378 1.6351 1.9337 1.9246 1.3007 1.4826 1.4841 1.4006 1.3885 1.3525 1.3776 1.0177 1.0163 1.3702 1.0423 1.0181 1.5458 1.1165 1.1027 1.5399 1.0976 1.1171 1.5437 1.1071 1.1065 1.5442 1.1042 1.107 1.1058 1.1108 1.4386 1.4396 1.4025 1.3991 1.0935 1.4142 1.0953 1.4179 1.095 1.4906 1.098 1.0984 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 15 9 9 10 21 22 22 39 22 22 41 5 5 5 11 11 23 5 5 5 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 5 5 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 36 36 37 4 4 6 6 6 7 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 3 15 20 15 20 20 10 14 14 22 39 40 40 41 42 42 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 15 16 16 14 17 17 18 33 33 19 34 34 19 35 35 18 21 21 36 37 38 37 38 38 6 19 19 7 8 8 119.3811 106.392 103.7186 112.5472 107.7415 105.9759 113.1788 119.661 122.3387 120.088 116.422 123.2256 120.3069 113.3196 123.1544 123.5071 110.6313 110.7784 108.8613 109.3937 109.1303 107.9878 112.0656 109.5459 108.1811 109.915 109.5931 107.4142 111.5638 108.5655 108.5855 110.8724 109.4248 107.723 110.4873 107.8349 108.9766 110.7892 110.6501 108.0135 109.7833 110.2771 109.559 110.4392 109.8168 106.9206 125.9942 119.6712 114.3049 126.1189 110.1524 123.2469 122.8447 118.3095 118.7753 120.5525 120.8214 118.5296 120.9973 120.9091 118.0879 118.0272 121.6514 120.3114 108.9082 105.9919 104.0898 112.6411 112.2606 112.3295 125.6422 119.527 114.8306 116.1799 124.3856 119.4345 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 20 20 2 2 2 3 3 3 15 15 15 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 22 22 21 21 39 39 40 40 41 41 42 42 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 5 5 16 16 5 5 15 15 1 1 14 14 14 14 33 33 15 15 34 34 16 16 35 35 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 21 21 22 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 11 23 24 11 23 24 12 25 26 12 25 26 15 16 15 16 4 19 7 8 6 8 6 8 6 7 6 7 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 1 17 1 17 18 33 18 33 19 34 19 34 19 35 19 35 18 21 18 21 17 21 17 21 4 6 4 -149.5694 22.6323 -17.0485 155.1532 100.4715 -87.3267 -176.1869 -54.7564 63.891 56.3432 177.7737 -63.5789 -64.3446 57.0859 175.7333 55.5478 -65.9424 175.4595 -148.4629 90.0469 -28.5512 -56.1909 -178.4624 64.7385 148.5489 26.2774 -90.5216 156.269 -21.6285 -50.0091 132.0933 1.3375 -178.4962 178.6122 -1.3945 -1.9181 178.0882 -179.4655 0.5408 0.4327 -179.5742 178.9023 -1.1046 -55.262 -177.7325 65.4126 67.0418 -55.4287 -172.2836 -175.0122 62.5172 -54.3376 55.0383 -66.1756 176.8136 177.0994 55.8855 -61.1253 -65.0716 173.7145 56.7037 55.155 177.0609 -65.5175 176.292 -61.802 55.6195 -65.0274 56.8785 174.3001 -54.3982 -176.2073 66.1183 65.0458 -56.7633 -174.4377 -175.181 63.0098 -54.6645 -7.0624 -178.3016 170.9332 -0.306 179.3393 -3.7564 1.2057 178.11 -173.6347 2.7422 -1.1655 175.2114 -0.6461 178.4699 -177.5366 1.5794 1.7368 -179.4101 -174.7219 4.1312 -0.8653 -179.7344 179.9944 1.1252 -179.8381 0.0065 -1.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 304.2397999999998 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1.102672 3.414746 2.173178 3.932185 3.500007 2.598244 3.909678 2.582659 4.836570 3.839639 4.835492 6.371165 6.195694 8.442584 1.795239 0.000000 2.723720 4.355282 2.555130 7.387386 2.120729 6.841064 8.733259 9.111931 3.416834 1.097637 3.914447 2.174299 3.487477 2.652960 2.815391 3.963166 4.113524 4.963815 5.048304 2.782609 6.446470 8.169195 3.791686 4.223055 0.000000 4.381412 5.992597 4.121581 7.767576 2.117842 7.737440 9.813025 9.814347 2.754563 1.117122 3.341422 2.184715 2.818442 3.035788 3.861251 3.912979 5.092526 5.120274 5.639315 4.430768 7.065977 9.059684 2.614337 3.756638 1.785137 0.000000 6.451000 7.764490 5.553594 9.081271 3.434562 9.547398 11.746191 11.408571 2.169084 3.923460 1.107063 3.498110 2.196933 4.590512 5.812348 4.958176 6.991003 6.295283 7.225326 7.524979 8.639001 10.840777 2.470793 2.506732 4.960037 4.157057 0.000000 5.064441 6.262614 4.016098 8.545726 2.770351 8.618761 10.686133 10.641799 2.168929 3.328641 1.106499 2.801097 2.177985 3.852763 4.768240 4.586871 5.990380 5.848126 6.482223 6.357700 7.904791 9.922629 3.089931 2.453210 4.137216 4.021934 1.787659 0.000000 3.720371 5.147083 2.370352 8.945052 2.785843 8.435557 10.300374 10.728798 3.369161 2.152212 2.820479 1.104176 2.194094 3.881095 4.256580 5.172309 5.638551 6.357972 6.581423 4.454577 8.026171 9.771637 4.084380 4.154067 2.454472 3.079975 3.844843 2.643952 0.000000 4.713885 6.279829 3.680520 9.701919 3.449935 9.283834 11.175811 11.552453 3.948290 2.169221 3.495636 1.107039 2.194482 4.630622 5.121184 5.832053 6.498365 7.067098 7.378416 4.771295 8.829807 10.623183 4.214793 4.975560 2.507506 2.483395 4.355564 3.826911 1.789064 0.000000 6.124044 7.561459 4.843881 10.402399 3.943771 10.357655 12.400947 12.500042 3.513796 3.497813 2.188396 2.190855 1.105787 5.324155 6.195153 6.235231 7.571054 7.601134 8.215123 6.815890 9.700491 11.704270 3.862989 4.336805 4.335290 3.836124 2.553585 2.499748 2.521816 2.560925 0.000000 6.134537 7.703127 5.228794 9.666217 3.363689 9.853470 11.998250 11.892543 2.843258 2.828852 2.182885 2.186600 1.110753 4.728330 5.799661 5.445040 7.126540 6.833257 7.595436 6.580230 9.072485 11.194548 2.694025 3.851728 3.831313 2.656951 2.505788 3.093989 3.106959 2.500868 1.780869 0.000000 5.179440 6.193585 5.524661 4.880680 2.664585 5.841866 8.158473 7.373413 2.529145 3.909310 4.045922 5.048704 5.005658 2.181989 3.416470 1.093455 3.896367 2.150838 3.431673 6.126917 4.673063 7.034305 2.499767 2.137835 4.423888 3.932133 4.432462 4.453226 5.414502 5.938021 6.022294 5.084042 0.000000 2.772229 2.394544 4.303784 4.028256 4.701804 2.443168 4.143474 4.850032 5.929677 5.295009 6.978245 6.441504 7.446194 3.487569 2.177339 3.896562 1.095301 3.416109 2.163120 3.560909 2.737838 3.700530 6.510614 5.830292 4.682227 5.890219 7.900600 6.757313 6.166454 7.068674 8.291826 7.967143 4.989743 0.000000 5.795933 6.257150 6.691248 2.493984 4.630033 4.072339 6.303656 5.085553 4.903418 5.819128 6.380545 7.124726 7.347743 3.483953 3.888797 2.174986 3.413629 1.095007 2.161388 6.692352 2.704943 5.022562 4.979013 4.351251 5.955966 5.912735 6.812010 6.568656 7.317410 7.974814 8.357233 7.498826 2.488181 4.309961 0.000000 2.505906 3.745882 3.071244 7.517712 3.976295 6.418431 7.917188 8.726120 5.397090 3.172248 5.961142 4.020578 5.477029 3.910560 3.282373 5.129355 4.120300 5.697081 5.286660 1.098020 6.412482 7.626976 5.748162 6.068598 2.082505 3.573048 7.026256 6.047951 4.034324 3.990236 6.205010 5.799762 5.849996 4.244230 6.720056 0.000000 2.464851 2.923898 3.775553 6.578587 4.897224 5.067098 6.266286 7.337221 6.374839 4.559420 7.154873 5.568811 6.961168 4.301428 3.170527 5.289835 3.366502 5.406947 4.579147 1.098369 5.379779 6.149402 6.794879 6.799457 3.523278 5.005167 8.217045 7.114293 5.424365 5.716308 7.731724 7.351176 6.220949 3.076956 6.395821 1.827732 0.000000 2.437672 2.972320 3.053353 8.107345 5.189219 6.536443 7.621709 8.879915 6.628927 4.565765 7.025604 5.088387 6.600940 5.002085 3.995925 6.263662 4.576270 6.649416 5.934065 1.099103 6.869559 7.627223 7.183867 7.173960 3.501672 5.204582 8.130256 6.847912 4.723337 5.064286 7.153772 7.130459 7.121016 4.286302 7.711951 1.824287 1.825312 0.000000 6.085941 4.977089 7.625440 4.679832 8.325266 2.446137 1.017697 3.270732 9.479772 8.902559 10.573825 10.051141 11.092439 7.040550 5.815967 7.084102 4.541172 6.087448 4.698100 6.395475 3.832799 2.044766 10.004976 9.235133 8.202438 9.417729 11.450544 10.289200 9.716375 10.606055 11.919624 11.604056 8.115711 3.647747 6.511512 7.258674 5.558120 6.796581 0.000000 7.751587 6.691545 9.288550 4.883400 9.694344 3.265917 1.016297 2.630305 10.742259 10.374734 11.926876 11.591326 12.547317 8.344936 7.253400 8.142643 5.892287 6.963165 5.691514 8.068021 4.471719 2.113005 11.197665 10.396560 9.740073 10.815196 12.733171 11.676197 11.307181 12.184377 13.413685 13.010428 9.093499 5.156023 7.134953 8.872184 7.183529 8.519466 1.764208 0.000000 7.563403 7.119235 8.961460 1.771570 8.141542 2.551631 3.271519 1.042304 8.821946 9.120593 10.207696 10.472530 11.067731 6.754124 6.224210 5.970298 4.906464 4.579536 3.867827 8.178100 2.406390 2.023522 9.064128 8.299459 8.821974 9.358583 10.795627 10.158354 10.426452 11.218269 12.039661 11.356664 6.647614 4.872454 4.258161 8.649238 7.424290 8.995627 4.062764 3.651544 0.000000 8.534237 7.803614 10.015874 3.544238 9.630089 3.333951 2.627133 1.018086 10.425721 10.522866 11.760677 11.848836 12.566088 8.229897 7.486058 7.608963 6.095399 6.247957 5.324437 9.025762 3.841294 2.107099 10.730709 9.932166 10.097817 10.819123 12.408961 11.633624 11.716437 12.547613 13.510218 12.910499 8.365767 5.763946 6.036575 9.634401 8.176386 9.710284 3.631811 2.476145 1.815076 0.000000 0.4869071 0.1319979 0.1088249 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13036 LenP2D= 40122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.23D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 254 254 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1385.88995024550 -1385.99274695393 -0.102796708429 -1384.43698133112 1.555765622807 -1386.24741093723 -1.810429606106 -1385.60225503946 0.645155897768 -1386.56517422221 -0.962919182747 -1386.61931547033 -0.054141248123 -1386.63422680525 -0.014911334917 -1386.63737251609 -0.003145710845 -1386.63908427427 -0.001711758176 -1386.63964867876 -0.000564404494 -1386.63978074339 -0.000132064629 -1386.63979206216 -0.000011318768 -1386.63996963888 -0.000177576723 -1386.63996832548 0.000001313408 -1386.63997038499 -0.000002059512 -1386.63997037252 0.000000012473 -1386.63997052165 -0.000000149132 -1386.63997052790 -0.000000006254 -1386.63997052801 -0.000000000105 -1386.63997052806 -0.000000000058 -1386.63997052813 -0.000000000062 -1386.63997053 22 1.383315573847e+03 -7.421154745687e+03 2.567269753324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646431. IVT= 238930 IEndB= 238930 NGot= 2818572288 MDV= 2168658278 LenX= 2168658278 LenY= 2168586013 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08474697e-01 7.78179789e-01 3.11670490e+00 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 16 8 8 8 7 7 7 7 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 1 1 1 0.021225709 -0.050087196 0.095404980 0.119929216 0.097370538 -0.100777673 -0.170447172 -0.001939745 -0.056824355 0.016596729 -0.036110078 0.003584219 -0.005518899 0.005770567 0.004490400 0.008484179 0.017097841 -0.010618397 0.004933342 0.008490806 -0.015436959 -0.002509735 0.002563356 0.030725648 0.002891276 0.002417378 0.001672382 -0.007820980 -0.000963552 -0.009859044 -0.003456244 0.001382180 -0.004773394 -0.002464690 0.005658062 0.007097126 -0.002136479 0.001117355 -0.000714979 -0.004355786 -0.007626078 -0.000309452 0.021205382 -0.043709144 0.014722805 0.005059307 -0.006873898 -0.004122600 -0.008391409 0.011912564 0.001101617 -0.012119768 -0.012826664 0.002360166 -0.006442232 0.006900130 -0.003801398 0.007049459 0.023752370 0.040558603 0.013777503 0.013348599 -0.008928109 -0.000985733 -0.007699200 0.004881378 -0.005106586 -0.014535846 0.002298262 0.005889741 0.000763475 -0.002154025 0.008628887 0.004072600 0.000755743 -0.003039182 -0.010997236 0.009890779 -0.003144355 -0.005817943 -0.004805683 0.003593894 0.004952752 -0.002016876 0.002967644 0.004740402 -0.004451286 -0.002249725 0.000352511 0.008545337 -0.006410411 0.002594360 -0.000132585 -0.002107366 -0.007684522 0.004254756 -0.005781001 -0.001932774 0.000608770 0.005323258 0.003009217 -0.004942613 0.008056071 -0.002527780 -0.000049733 -0.004942051 -0.005507250 0.003367726 0.004657094 -0.000257678 0.003758602 -0.001045720 0.005224691 -0.002366151 -0.001407391 -0.002264854 -0.003273336 0.000244045 -0.000371349 0.000798413 0.000738923 -0.003492863 -0.003652418 0.000631257 -0.000266103 0.003133354 0.170447172 0.026669465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.76176798325 -1386.76178684407 -0.000018860813 -1386.76178639784 0.000000446227 -1386.76178694172 -0.000000543880 -1386.76178696528 -0.000000023565 -1386.76178698194 -0.000000016660 -1386.76178698443 -0.000000002487 -1386.76178698451 -0.000000000078 -1386.76178698449 0.000000000017 -1386.76178698455 -0.000000000057 -1386.76178698 10 1.380975107423e+03 -7.219731533465e+03 2.468715371308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646431. IVT= 238930 IEndB= 238930 NGot= 2818572288 MDV= 2168658278 LenX= 2168658278 LenY= 2168586013 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V -88.279072 -18.746213 -18.742662 -18.729347 -14.032560 -14.024162 -14.021003 -13.973932 -10.028526 -9.986728 -9.969641 -9.945820 -9.939213 -9.933900 -9.933282 -9.914311 -9.910087 -9.909501 -9.909134 -9.896490 -9.893508 -9.886848 -7.870694 -5.890511 -5.888728 -5.887846 -0.950288 -0.939211 -0.901136 -0.875102 -0.857400 -0.816212 -0.797782 -0.783901 -0.729775 -0.713596 -0.693145 -0.683640 -0.681733 -0.622208 -0.599887 -0.591128 -0.575089 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2.839579 2.856990 2.856644 2.902020 2.972552 2.760426 2.834190 2.854367 2.835319 2.688874 2.788786 2.577045 2.755960 3.020480 2.869990 3.089260 2.845819 2.911582 2.854820 2.744879 3.230452 3.034375 2.864067 2.877103 3.039380 3.047444 3.315633 4.045189 4.060117 2.991177 3.200455 4.608282 4.520385 5.193708 13.879878 13.810820 13.874734 29.764163 57.410121 57.396896 57.414407 57.401789 57.404195 57.408133 57.408139 57.397812 57.405294 57.385415 57.376649 57.390053 57.401052 57.384452 80.073622 80.074011 80.073053 80.070345 105.856717 105.852914 105.844260 495.417914 1.380975107423D+03 PT14227.900S 2017-08-27T06:01:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N N N N 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 H H H 1.102373 -0.579956 -0.569437 -0.211380 -0.180191 -0.106159 -0.639370 -0.650630 -0.396752 -0.424155 -0.393219 -0.392604 -0.412204 0.530062 -0.388352 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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|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|V|V|V|V|V|V|V|V|V|V -88.27907 -18.74621 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74103 1.22738 0.97782 1.00536 1.12798 0.62928 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0.61918 0.89005 0.87397 0.89247 0.17136 0.09896 0.14624 1.17441 0.81395 0.76527 0.34443 0.84943 0.92159 0.78965 -0.09090 -0.21614 0.18246 1.17443 0.81375 0.73201 0.66291 0.91097 0.77305 0.87748 0.08082 -0.03721 0.28021 1.17433 0.81404 0.74766 0.54902 0.92941 0.90688 0.79572 0.00888 0.13028 0.28233 1.17438 0.81382 0.75371 0.59609 0.91796 0.97125 0.72175 0.00137 0.19586 0.20364 1.17441 0.81393 0.75433 0.58410 0.92938 0.95468 0.71980 0.08387 0.15367 0.21417 1.17433 0.81385 0.75315 0.46705 0.89968 0.91319 0.80442 -0.06278 -0.26674 0.23216 1.17433 0.81422 0.73346 0.78622 0.96452 0.92595 0.78877 0.21050 0.22394 0.12124 1.17456 0.81390 0.79131 0.30251 0.92002 0.83643 0.72570 0.03584 0.13447 0.20052 1.17450 0.81439 0.78905 0.16890 0.89970 0.84250 0.76527 0.08368 0.02774 0.16099 0.51200 0.29067 0.51609 0.24605 0.52202 0.28391 0.51232 0.28305 0.51329 0.28993 0.51115 0.26733 0.50687 0.22602 0.51358 0.29777 0.51493 0.26131 0.51317 0.30205 0.51714 0.23234 0.49955 0.16805 0.50938 0.21569 0.50532 0.24317 0.50201 0.22534 0.50137 0.20936 0.48345 0.16457 0.49344 0.19479 0.45065 0.14367 0.49407 0.20255 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 39 40 41 42 S O O O N N N N 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 H H H 0.893363 -0.546611 -0.551649 -0.354717 -0.146811 -0.208660 -0.614983 -0.636495 -0.417025 -0.388790 -0.389135 -0.388268 -0.404036 0.465850 -0.268423 -0.338543 -0.349856 -0.382330 0.271701 -0.743164 0.064737 0.273279 0.197335 0.237856 0.194076 0.204631 0.196781 0.221515 0.267102 0.188648 0.223760 0.184783 0.250519 0.332403 0.274921 0.251511 0.272645 0.289273 0.351982 0.311766 0.405677 0.303383 0.00000 9.49342009e-01 -3.58087483e-01 1.63398196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4130 -0.9102 4.1532 4.8887 -81.3789 -140.2122 -140.7996 21.5932 -4.4642 15.1325 39.4180 -19.4153 -20.0027 21.5932 -4.4642 15.1325 456.4599 -111.7394 -76.0101 33.4517 20.4208 -2.2587 4.1311 -30.6204 14.2527 -12.5155 -6225.9595 -2519.6399 -511.4767 507.4047 -71.7802 114.2231 60.4724 -207.4544 -60.6396 -1883.8709 -1750.3361 -512.2027 32.5337 -96.0191 -17.1526 0 -1386.761787 3.551E-9 3.623E-5 29.3063527,-14.4348211,-14.8715315,16.0539892,-3.3190601,11.250642 C01 [X(C14H20N4O3S1)] 0.949342 -0.3580875 1.633982 @ 0.000025344 -0.000109239 -0.000045494 0.000027876 0.000033957 -0.000035116 -0.000057448 -0.000003794 -0.000037744 0.000060896 -0.000102199 -0.000004117 0.000088740 0.000010994 0.000071440 0.000109758 0.000044117 0.000006653 -0.000024901 0.000028747 0.000018664 0.000028763 -0.000015620 0.000006858 -0.000019053 -0.000014065 -0.000028201 -0.000003545 -0.000004167 0.000041467 0.000011402 0.000009122 0.000013096 0.000014497 -0.000032426 0.000008036 -0.000012705 0.000022977 -0.000023255 -0.000095154 0.000059663 -0.000038474 -0.000011801 0.000046521 0.000021472 0.000050564 -0.000035878 -0.000002409 -0.000012188 -0.000029987 0.000014010 -0.000052808 -0.000006015 -0.000002874 0.000085666 0.000009113 -0.000003930 0.000021116 0.000053674 0.000064320 -0.000121366 0.000072167 -0.000010459 -0.000142459 -0.000016062 0.000025978 0.000002550 -0.000004492 0.000016044 0.000005978 -0.000002841 -0.000006619 -0.000004026 0.000029176 -0.000023588 -0.000009339 -0.000018673 -0.000008181 0.000006463 -0.000015022 -0.000008538 0.000002590 0.000000751 -0.000008439 0.000000174 0.000015687 -0.000022211 0.000005303 0.000016181 0.000007559 -0.000005309 -0.000000481 0.000002398 -0.000007207 -0.000010336 0.000006891 0.000000305 -0.000012443 -0.000013214 0.000004852 0.000019591 -0.000006566 -0.000004468 -0.000012449 -0.000000968 -0.000013068 -0.000033384 0.000012984 -0.000001858 -0.000009379 0.000010012 -0.000004420 0.000007086 0.000011285 0.000030997 0.000009931 0.000008915 0.000010213 -0.000000005 -0.000046553 0.000022605 0.000012700 -0.000007247 -0.000013528 -0.000013198 0.000016118 304.2397999999998 AuxInfo=1/0/N:20,13,11,12,18,16,9,10,17,19,14,15,21,22,7,8,6,5,4,2,3,1/E:(3,4)(7,8)(15,16)(20,21)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:42SO1O1O1NN2NNCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5;s5;s9;s10;s11s12;s5;s1s14;s14;s15;s16;s17s18;s1;s4s6s19;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000123841 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2397999999998 0 1 AuxInfo=1/0/N:20,13,11,12,18,16,9,10,17,19,14,15,21,22,7,8,6,5,4,2,3,1/E:(3,4)(7,8)(15,16)(20,21)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:42SO1O1O1NN2NNCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5;s5;s9;s10;s11s12;s5;s1s14;s14;s15;s16;s17s18;s1;s4s6s19;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30266.inp" -scrdir="/scratch/" chk=000123841-Freq.chk nprocshared=12 mem=21GB #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 000123841 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 32 16 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000051 0.025412 0.008582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.911428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1983.2792277059 268 620 268 86 86 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 42 42 42 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 0 0 0 0 304.2397999999998 AuxInfo=1/0/N:20,13,11,12,18,16,9,10,17,19,14,15,21,22,7,8,6,5,4,2,3,1/E:(3,4)(7,8)(15,16)(20,21)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:42SO1O1O1NN2NNCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5;s5;s9;s10;s11s12;s5;s1s14;s14;s15;s16;s17s18;s1;s4s6s19;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637794 0.000000 1.635116 2.825545 0.000000 6.451193 6.327963 7.723903 0.000000 3.432383 4.859222 3.216499 6.515562 0.000000 5.211505 4.638710 6.705749 2.392641 6.531533 0.000000 6.765888 5.764976 8.307777 4.198974 8.684304 2.317522 0.000000 7.614342 6.977431 9.081072 2.610412 8.614232 2.408312 2.372852 0.000000 4.825775 6.167485 4.390202 7.108272 1.482578 7.518705 9.749660 9.413746 0.000000 3.487228 5.105086 3.049666 7.563812 1.484134 7.329196 9.360944 9.515969 2.476452 0.000000 5.378485 6.732891 4.469971 8.526319 2.490521 8.770902 10.927350 10.752882 1.545833 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6.754124 6.224210 5.970299 4.906465 4.579537 3.867827 8.178101 2.406391 2.023523 9.064128 8.299459 8.821974 9.358583 10.795628 10.158354 10.426453 11.218269 12.039662 11.356665 6.647614 4.872454 4.258161 8.649239 7.424290 8.995627 4.062764 3.651544 0.000000 8.534238 7.803614 10.015874 3.544238 9.630089 3.333951 2.627133 1.018087 10.425722 10.522866 11.760677 11.848837 12.566088 8.229897 7.486058 7.608964 6.095399 6.247958 5.324437 9.025762 3.841295 2.107099 10.730710 9.932166 10.097817 10.819123 12.408962 11.633625 11.716437 12.547613 13.510219 12.910499 8.365767 5.763946 6.036576 9.634401 8.176386 9.710284 3.631811 2.476145 1.815076 0.000000 C14H20N4O3S 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 0 0 0 0 304.2397999999998 AuxInfo=1/0/N:20,13,11,12,18,16,9,10,17,19,14,15,21,22,7,8,6,5,4,2,3,1/E:(3,4)(7,8)(15,16)(20,21)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:42SO1O1O1NN2NNCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s5;s5;s9;s10;s11s12;s5;s1s14;s14;s15;s16;s17s18;s1;s4s6s19;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s20;s20;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4869070 0.1319979 0.1088249 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= 15576 NPrTT= 78336 LenC2= 13036 LenP2D= 40122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.23D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1385.98865053164 -1384.95510318202 1.033547349621 -1385.77332349881 -0.818220316789 -1383.16366539487 2.609658103945 -1386.59602478523 -3.432359390360 -1386.62922180046 -0.033197015235 -1386.75549107785 -0.126269277384 -1386.75801000075 -0.002518922904 -1386.76142709018 -0.003417089431 -1386.76165632785 -0.000229237675 -1386.76175577520 -0.000099447345 -1386.76176856312 -0.000012787923 -1386.76176302359 0.000005539532 -1386.76176023644 0.000002787152 -1386.76176370110 -0.000003464658 -1386.76176365035 0.000000050746 -1386.76176372387 -0.000000073519 -1386.76176373536 -0.000000011486 -1386.76176373644 -0.000000001087 -1386.76176373652 -0.000000000076 -1386.76176373653 -0.000000000006 -1386.76176374 21 1.380975239769e+03 -7.219731539943e+03 2.468715308732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646875. IVT= 239374 IEndB= 239374 NGot= 2818572288 MDV= 2168657834 LenX= 2168657834 LenY= 2168585569 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419953. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.07D+03 2.46D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 4.68D+02 4.49D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.06D+00 1.54D-01. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.63D-04 1.73D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.43D-08 2.37D-05. 11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.10D-12 3.52D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.03D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.591 9.905 228.841 -5.671 1.365 129.969 711.270 19.849 466.114 -8.839 -19.865 239.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3614.200S 2017-08-27T06:06:46.000+02:00 -88.27907 -18.74621 -18.74266 -18.72935 -14.03256 -14.02416 -14.02100 -13.97394 -10.02853 -9.98673 -9.96964 -9.94582 -9.93921 -9.93389 -9.93328 -9.91431 -9.91009 -9.90950 -9.90913 -9.89649 -9.89351 -9.88684 -7.87069 -5.89051 -5.88873 -5.88785 -0.95029 -0.93921 -0.90114 -0.87510 -0.85740 -0.81621 -0.79778 -0.78390 -0.72977 -0.71360 -0.69314 -0.68364 -0.68173 -0.62221 -0.59989 -0.59113 -0.57509 -0.55581 -0.54161 -0.52665 -0.51583 -0.50405 -0.48724 -0.47648 -0.44569 -0.44185 -0.43064 -0.42663 -0.42077 -0.41801 -0.41012 -0.40700 -0.39033 -0.38830 -0.38775 -0.38202 -0.37972 -0.37285 -0.36699 -0.36519 -0.35009 -0.34148 -0.33710 -0.31670 -0.31562 -0.30558 -0.29131 -0.28153 -0.28014 -0.24902 -0.24217 -0.23995 -0.23427 -0.23101 -0.22274 -0.21796 -0.21546 -0.20913 -0.19244 -0.17474 -0.07772 -0.06705 -0.05386 -0.02215 0.00153 0.00368 0.01446 0.03613 0.04708 0.06634 0.08023 0.08532 0.09132 0.09451 0.09736 0.10613 0.11133 0.11727 0.12075 0.13259 0.13776 0.14580 0.15214 0.15593 0.15614 0.16091 0.16735 0.17586 0.17772 0.18581 0.18694 0.19538 0.20234 0.20595 0.20910 0.21155 0.21697 0.22911 0.23304 0.24061 0.24730 0.25737 0.25858 0.26227 0.26599 0.27928 0.28157 0.28810 0.29403 0.29917 0.30432 0.30851 0.31453 0.31874 0.32324 0.33370 0.34746 0.35492 0.35794 0.36394 0.36970 0.37757 0.38209 0.38426 0.39556 0.40083 0.40733 0.40873 0.41791 0.42151 0.42474 0.43490 0.44038 0.44456 0.45380 0.46077 0.46481 0.47573 0.48236 0.48800 0.49349 0.50361 0.51560 0.52178 0.52691 0.53841 0.54327 0.54945 0.58065 0.60574 0.60880 0.61781 0.62948 0.64166 0.66009 0.66376 0.67619 0.69175 0.71095 0.71754 0.73539 0.73922 0.75667 0.78132 0.79291 0.80727 0.81526 0.82112 0.83349 0.83925 0.85238 0.86927 0.87938 0.89501 0.90097 0.91665 0.92449 0.92887 0.93599 0.96358 0.97572 0.98935 0.99607 1.01306 1.02133 1.02394 1.03972 1.05121 1.06107 1.07139 1.09075 1.09481 1.10353 1.11844 1.12592 1.13809 1.15188 1.17154 1.17753 1.20137 1.22420 1.24094 1.25382 1.26301 1.28980 1.31759 1.37628 1.37655 1.41481 1.43154 1.43477 1.46883 1.48825 1.54213 1.61053 1.70078 5.08723 5.12421 5.16113 7.42140 22.28789 22.41292 22.49899 22.51750 22.53508 22.57223 22.58450 22.60699 22.64197 22.66778 22.67616 22.69630 22.73936 22.80076 31.41902 31.47688 31.55513 31.57576 41.43729 41.47119 41.57015 191.66708 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 39 40 41 42 S O O O N N N N 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 H H H 0.893315 -0.546614 -0.551618 -0.354720 -0.146802 -0.208646 -0.614972 -0.636485 -0.416974 -0.388586 -0.388979 -0.388164 -0.404249 0.465630 -0.268431 -0.338467 -0.349837 -0.382337 0.271773 -0.743154 0.064737 0.273244 0.197324 0.237833 0.194040 0.204562 0.196766 0.221469 0.267040 0.188633 0.223788 0.184808 0.250534 0.332383 0.274919 0.251510 0.272650 0.289272 0.351979 0.311766 0.405679 0.303383 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 22 S O O O N N N N C C C C C C C C C C C C C C 0.893315 -0.546614 -0.551618 -0.354720 -0.146802 -0.208646 0.048773 0.072577 0.018183 0.010016 0.029256 0.067509 0.004347 0.465630 -0.268431 -0.087932 -0.017455 -0.107418 0.271773 0.070278 0.064737 0.273244 0.00000 1.01667615e+00 -2.93543364e-01 1.60592164e+00 3.87591230e+02 9.90488434e+00 2.28841431e+02 -5.67146229e+00 1.36457806e+00 1.29969329e+02 -6.9839 -3.9244 -0.0008 -0.0005 0.0018 2.3653 25.4868 43.8443 53.2255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3858 43.8379 53.1933 57.9893 61.4891 75.6141 105.0389 116.4912 125.2336 148.4518 166.1230 177.1223 179.7142 205.4782 219.8625 228.1097 250.2547 256.4039 275.8504 305.7494 317.5144 327.9098 354.0003 364.2422 377.4754 388.8951 421.7436 437.1093 449.3507 466.2772 480.8597 503.2971 511.0216 543.4860 558.6947 564.5253 576.8535 635.2443 647.7209 692.3702 715.7244 737.4568 753.8595 789.3104 802.3267 827.8744 840.6752 844.8302 852.2167 879.1334 888.4433 913.3344 925.1275 928.9457 948.1355 954.5477 957.9415 989.8281 993.6917 1010.6542 1022.1974 1034.4990 1058.9222 1077.6816 1082.4232 1121.3196 1128.5813 1139.2413 1157.4626 1168.8463 1219.1617 1234.4271 1258.9425 1264.9803 1272.2059 1293.1076 1322.7874 1332.0444 1341.5231 1346.2839 1351.1379 1353.9777 1362.5708 1377.9602 1394.5422 1407.2176 1416.2735 1421.1966 1457.1599 1460.7200 1467.1874 1468.8195 1476.0064 1493.2438 1504.6466 1532.2199 1542.9306 1596.0509 1612.2967 1639.6540 2889.0835 2893.6271 2964.2318 2991.6465 2999.4719 3029.4415 3038.6685 3053.8897 3063.5966 3074.7006 3126.2887 3147.9308 3148.5811 3169.2777 3178.4796 3181.2552 3182.6204 3548.5569 3609.1981 3704.1608 5.3457 4.8389 3.7702 4.7771 5.2549 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