Gaussian 09 GINC-KIMIK2070 CBGUSER 000183180 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5621.inp" -scrdir="/scratch/" chk=000183180.chk nprocshared=4 mem=3GB #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 000183180 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R44 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 3 33 3 4 8 22 5 23 6 24 25 7 26 27 7 28 29 30 31 9 10 11 14 12 32 13 15 13 16 17 18 34 19 35 20 36 21 37 19 38 39 21 40 41 1.4431 0.9779 1.5518 1.5408 1.5141 1.1242 1.5345 1.1106 1.5336 1.1068 1.1076 1.5305 1.1069 1.109 1.5347 1.1073 1.1062 1.1072 1.1067 1.4582 1.3623 1.4164 1.4216 1.4437 1.0913 1.4572 1.4219 1.4135 1.4215 1.4209 1.3797 1.0956 1.3803 1.0914 1.3805 1.0888 1.381 1.0913 1.4136 1.0888 1.0889 1.4146 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 3 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 9 9 18 11 11 19 12 12 20 13 13 21 14 14 19 15 15 18 16 16 21 17 17 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 8 22 8 22 22 2 5 23 5 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 10 10 11 14 14 12 32 32 13 15 15 13 16 16 12 17 17 18 34 34 19 35 35 20 36 36 21 37 37 19 38 38 18 39 39 21 40 40 20 41 41 110.9182 110.244 110.2783 107.0071 111.9587 107.6674 109.5246 109.6076 103.1829 108.1657 112.3534 111.1558 111.9863 111.1856 109.3913 110.3749 110.2184 109.6258 105.9117 111.3401 109.3328 109.0597 110.9471 110.8028 105.1581 111.1309 110.0107 109.8069 109.8291 110.0002 105.9325 111.2147 109.9893 109.6979 109.9186 109.9817 105.9017 119.5428 120.7147 119.7327 119.6911 121.5009 118.8069 121.9259 120.855 117.2175 119.9033 119.015 121.0807 119.6913 120.5683 119.7402 119.0381 122.2419 118.7196 121.2356 118.6526 120.1111 121.0604 118.9448 119.9948 120.4061 119.1 120.4939 120.8415 119.0722 120.0862 119.8995 120.6253 119.4751 119.9797 120.619 119.4012 120.0629 120.6411 119.2959 120.2293 120.5121 119.2585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 33 33 33 4 4 4 8 8 8 22 22 22 3 3 3 8 8 8 22 22 22 3 3 4 4 22 22 1 1 1 2 2 2 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 10 10 2 2 9 9 8 8 14 14 8 8 11 11 8 8 32 32 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 9 9 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 16 16 40 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 2 5 23 1 5 23 1 5 23 1 5 23 6 24 25 6 24 25 6 24 25 9 10 9 10 9 10 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 14 11 14 12 32 12 32 13 15 13 15 18 34 18 34 13 16 13 16 12 17 12 17 19 35 19 35 11 17 11 17 20 36 20 36 21 37 21 37 19 38 19 38 18 39 18 39 21 40 21 40 20 41 20 41 15 39 15 39 17 41 17 41 58.3136 178.1878 -63.0258 168.1254 54.0299 -72.3542 -67.7388 178.1657 51.7816 51.313 -62.7825 170.8335 -55.3444 -177.3069 66.5403 -178.5051 59.5324 -56.6204 61.0564 -60.9061 -177.0589 101.0461 -77.8126 -135.8125 45.3287 -16.461 164.6802 -171.9727 65.0827 -49.3984 -54.0043 -176.9489 68.5699 71.9305 -51.0141 -165.4953 57.2686 -64.5873 179.202 178.7493 56.8933 -59.3174 -65.0506 173.0934 56.8827 54.7949 -67.2158 176.6865 176.8094 54.7987 -61.2989 -66.7704 171.2188 55.1212 -56.6537 65.398 -178.3803 65.3079 -172.6403 -56.4186 -178.4746 -56.4228 59.7989 179.6271 -0.7578 -1.5028 178.1123 -179.7824 -0.2372 1.361 -179.0938 0.6089 -179.7612 -179.0165 0.6134 179.936 -0.367 -0.4456 179.2514 -0.3191 179.5043 -179.88 -0.0566 0.4152 -179.8074 -179.207 0.5705 -0.3593 179.7091 179.2661 -0.6655 -0.5848 179.6299 179.5903 -0.195 -179.6906 0.2705 0.1327 -179.9061 -179.6545 0.3504 0.1236 -179.8716 0.0046 179.9075 -179.688 0.2149 -0.0837 -179.9819 179.8472 -0.051 0.0059 179.9855 -179.9547 0.0249 0.0135 -179.996 -179.9914 -0.0009 0.2638 -179.8367 -179.6402 0.2593 -0.0795 179.9299 179.9406 -0.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12457 LenP2D= 40215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00491 0.00535 0.00612 0.01099 0.01356 0.01519 0.01591 0.01689 0.01726 0.01754 0.01854 0.01888 0.01961 0.01969 0.01987 0.01994 0.02022 0.02065 0.02075 0.02104 0.02113 0.02118 0.02149 0.02156 0.02158 0.02224 0.02231 0.03726 0.03918 0.04099 0.04479 0.04750 0.04834 0.04956 0.05198 0.05521 0.05630 0.06200 0.06378 0.07325 0.08024 0.08063 0.08074 0.08189 0.08686 0.09869 0.12013 0.13148 0.15071 0.15359 0.15934 0.15998 0.16000 0.16000 0.16001 0.16006 0.16010 0.16094 0.16333 0.16981 0.18242 0.20649 0.21989 0.21999 0.22500 0.22819 0.23627 0.24461 0.24658 0.24892 0.24915 0.27178 0.27502 0.27693 0.28631 0.28799 0.29271 0.30783 0.31478 0.32420 0.32612 0.32729 0.32882 0.32905 0.32911 0.32937 0.32959 0.33020 0.33490 0.34265 0.34661 0.34696 0.34878 0.34943 0.34951 0.34956 0.34973 0.34988 0.36734 0.37197 0.38815 0.39241 0.39465 0.39913 0.40485 0.41873 0.42234 0.42970 0.44722 0.46831 0.47254 0.47462 0.48426 0.48850 0.51008 0.51999 RFO step: Lambda=-9.33010866D-08. 1 2 0.00111871 0.00000066 0.00000039 0.00000019 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 R44 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 A77 A78 A79 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.78022 1.87422 2.95749 2.93947 2.89646 2.09231 2.90425 2.10782 2.92203 2.09101 2.09550 2.92092 2.08918 2.09426 2.92307 2.09654 2.09210 2.09689 2.09112 2.77348 2.62385 2.73844 2.71001 2.72361 2.07083 2.76849 2.70099 2.72009 2.70251 2.70129 2.64519 2.06391 2.64535 2.06701 2.64368 2.07223 2.64886 2.06733 2.68641 2.06988 2.07001 2.69261 2.06984 2.07029 1.90663 1.89825 1.94512 1.85905 1.98751 1.85728 1.91030 1.96582 1.84384 1.91681 1.94816 1.87357 1.91589 1.94184 1.90738 1.92447 1.93560 1.88941 1.86354 1.95197 1.89749 1.88416 1.93918 1.92096 1.86727 1.93574 1.91102 1.91670 1.90881 1.92474 1.86546 1.93758 1.91384 1.91600 1.90544 1.92758 1.86183 2.12081 2.09425 2.06762 2.09502 2.12274 2.06543 2.14942 2.09195 2.04176 2.09452 2.06933 2.11929 2.09038 2.10211 2.09069 2.06896 2.15396 2.06026 2.12368 2.08739 2.07198 2.12560 2.08905 2.06853 2.11114 2.07249 2.09956 2.11813 2.09710 2.06796 2.09205 2.09435 2.09676 2.09012 2.09593 2.09712 2.08590 2.10243 2.09486 2.10026 2.09165 2.09128 0.98049 3.11145 -1.10667 3.06020 0.98928 -1.11094 -1.01776 -3.08868 1.09429 1.06476 -1.00616 -3.10638 -1.00892 3.13100 1.08772 3.09372 0.95045 -1.09282 0.98768 -1.15559 3.08432 1.61686 -1.49027 -2.51101 0.66504 -0.43493 2.74112 -3.11568 1.01983 -0.99995 -0.97341 -3.12108 1.14232 1.10183 -1.04585 -3.06563 1.01167 -1.09643 -3.13966 3.13863 1.03053 -1.01270 -1.10560 3.06949 1.02627 0.94856 -1.15836 3.08476 3.07242 0.96549 -1.07457 -1.14574 3.03052 0.99046 -0.96240 1.14948 -3.09186 1.14701 -3.02430 -0.98246 -3.08957 -0.97769 1.06415 -3.14072 -0.00172 -0.03308 3.10593 3.12608 -0.02713 0.01790 -3.13531 0.02537 -3.12630 -3.11372 0.01779 3.12746 -0.03163 -0.01668 3.10742 0.00541 -3.14125 -3.12488 0.01165 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0.00018 0.00026 0.00016 0.00027 -0.00015 -0.00010 -0.00015 -0.00009 -0.00004 -0.00009 -0.00005 0.00000 -0.00005 0.00004 -0.00003 -0.00004 0.00009 0.00001 0.00001 0.00021 0.00013 0.00013 0.00000 0.00013 0.00013 -0.00009 0.00003 0.00004 -0.00002 0.00011 0.00011 0.00106 0.00127 0.00090 0.00111 -0.00077 -0.00077 -0.00061 -0.00061 -0.00033 -0.00004 -0.00054 -0.00025 0.00014 0.00029 0.00035 0.00051 -0.00025 0.00001 -0.00025 0.00001 -0.00052 -0.00034 -0.00083 -0.00064 -0.00002 -0.00026 0.00028 0.00004 0.00082 0.00065 0.00056 0.00039 -0.00048 -0.00043 -0.00023 -0.00018 -0.00045 -0.00058 -0.00027 -0.00040 -0.00018 -0.00007 -0.00034 -0.00023 0.00020 0.00009 0.00044 0.00032 -0.00007 -0.00008 -0.00012 -0.00013 -0.00003 -0.00003 0.00010 0.00009 -0.00010 0.00002 -0.00021 -0.00009 0.00020 0.00021 0.00020 0.00021 2.78028 1.87430 2.95752 2.93937 2.89634 2.09235 2.90428 2.10781 2.92203 2.09101 2.09550 2.92074 2.08921 2.09428 2.92312 2.09657 2.09207 2.09690 2.09110 2.77339 2.62386 2.73841 2.70996 2.72360 2.07089 2.76853 2.70101 2.72008 2.70256 2.70132 2.64518 2.06392 2.64535 2.06700 2.64367 2.07224 2.64885 2.06732 2.68646 2.06989 2.07002 2.69264 2.06985 2.07032 1.90625 1.89847 1.94476 1.85897 1.98737 1.85752 1.91044 1.96582 1.84369 1.91693 1.94805 1.87370 1.91590 1.94183 1.90740 1.92440 1.93567 1.88941 1.86355 1.95206 1.89744 1.88394 1.93924 1.92104 1.86729 1.93572 1.91095 1.91673 1.90881 1.92474 1.86552 1.93764 1.91392 1.91589 1.90543 1.92755 1.86185 2.12093 2.09420 2.06755 2.09511 2.12259 2.06549 2.14946 2.09198 2.04169 2.09453 2.06929 2.11932 2.09042 2.10201 2.09074 2.06888 2.15406 2.06024 2.12366 2.08747 2.07193 2.12562 2.08905 2.06852 2.11110 2.07247 2.09961 2.11809 2.09719 2.06791 2.09206 2.09437 2.09673 2.09010 2.09602 2.09705 2.08587 2.10252 2.09479 2.10032 2.09168 2.09118 0.98070 3.11143 -1.10669 3.05974 0.98908 -1.11117 -1.01849 -3.08914 1.09378 1.06395 -1.00671 -3.10696 -1.00879 3.13104 1.08779 3.09425 0.95089 -1.09236 0.98794 -1.15541 3.08452 1.61632 -1.49065 -2.51166 0.66456 -0.43525 2.74096 -3.11536 1.02005 -0.99961 -0.97324 -3.12102 1.14250 1.10208 -1.04569 -3.06536 1.01151 -1.09653 -3.13981 3.13854 1.03049 -1.01279 -1.10564 3.06949 1.02622 0.94861 -1.15839 3.08473 3.07250 0.96550 -1.07457 -1.14553 3.03066 0.99059 -0.96240 1.14961 -3.09173 1.14691 -3.02426 -0.98242 -3.08958 -0.97758 1.06427 -3.13967 -0.00045 -0.03218 3.10704 3.12531 -0.02790 0.01729 -3.13592 0.02504 -3.12634 -3.11426 0.01755 3.12760 -0.03133 -0.01632 3.10793 0.00516 -3.14124 -3.12513 0.01166 -0.00259 3.13382 -3.13411 0.00229 -0.00658 3.13739 3.12508 -0.01413 -0.01257 3.13393 3.13380 -0.00289 -3.13576 0.00472 0.00103 3.14150 -3.13384 0.00612 0.00258 -3.14064 0.00349 3.13797 -3.12091 0.01357 -0.00642 3.14146 3.13282 -0.00248 0.00123 -3.14144 -3.13923 0.00129 -0.00038 3.14091 -3.14036 0.00092 0.00809 -3.13980 -3.12638 0.00891 -0.00157 3.14033 3.14110 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006357 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805022e-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 R44 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 3 33 3 4 8 22 5 23 6 24 25 7 26 27 7 28 29 30 31 9 10 11 14 12 32 13 15 13 16 17 18 34 19 35 20 36 21 37 19 38 39 21 40 41 1.4712 0.9918 1.565 1.5555 1.5327 1.1072 1.5369 1.1154 1.5463 1.1065 1.1089 1.5457 1.1055 1.1082 1.5468 1.1094 1.1071 1.1096 1.1066 1.4677 1.3885 1.4491 1.4341 1.4413 1.0958 1.465 1.4293 1.4394 1.4301 1.4295 1.3998 1.0922 1.3999 1.0938 1.399 1.0966 1.4017 1.094 1.4216 1.0953 1.0954 1.4249 1.0953 1.0956 -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 = -0.0001|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 3 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 9 9 18 11 11 19 12 12 20 13 13 21 14 14 19 15 15 18 16 16 21 17 17 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 8 22 8 22 22 2 5 23 5 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 10 10 11 14 14 12 32 32 13 15 15 13 16 16 12 17 17 18 34 34 19 35 35 20 36 36 21 37 37 19 38 38 18 39 39 21 40 40 20 41 41 109.2417 108.762 111.4473 106.5156 113.876 106.414 109.4522 112.633 105.6445 109.8252 111.6211 107.3478 109.7722 111.2594 109.285 110.2643 110.9019 108.2549 106.7732 111.8396 108.7181 107.9546 111.1069 110.0627 106.9865 110.91 109.4932 109.819 109.3666 110.2794 106.8832 111.015 109.6551 109.7789 109.1736 110.4422 106.6748 121.5135 119.9918 118.4661 120.0357 121.6239 118.3403 123.1528 119.8597 116.9843 120.0071 118.5638 121.4265 119.7697 120.4421 119.7876 118.5425 123.4126 118.0442 121.678 119.5989 118.7157 121.7881 119.694 118.5178 120.9593 118.745 120.2957 121.3596 120.1548 118.4855 119.8658 119.9975 120.1354 119.755 120.0881 120.1559 119.5132 120.4604 120.0264 120.3358 119.8427 119.8215 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 33 33 33 4 4 4 8 8 8 22 22 22 3 3 3 8 8 8 22 22 22 3 3 4 4 22 22 1 1 1 2 2 2 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 10 10 2 2 9 9 8 8 14 14 8 8 11 11 8 8 32 32 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 9 9 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 16 16 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 2 5 23 1 5 23 1 5 23 1 5 23 6 24 25 6 24 25 6 24 25 9 10 9 10 9 10 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 14 11 14 12 32 12 32 13 15 13 15 18 34 18 34 13 16 13 16 12 17 12 17 19 35 19 35 11 17 11 17 20 36 20 36 21 37 21 37 19 38 19 38 18 39 18 39 21 40 21 40 20 41 20 41 15 39 15 39 17 41 17 56.1777 178.273 -63.4074 175.3366 56.6816 -63.6523 -58.3131 -176.9681 62.698 61.0062 -57.6487 -177.9827 -57.8066 179.393 62.3219 177.2574 54.457 -62.6141 56.59 -66.2103 176.7185 92.6393 -85.3863 -143.8704 38.1039 -24.9196 157.0547 -178.5151 58.4319 -57.2928 -55.772 -178.825 65.4503 63.1299 -59.923 -175.6478 57.9641 -62.8209 -179.8892 179.83 59.045 -58.0233 -63.346 175.869 58.8007 54.3488 -66.3691 176.7438 176.0364 55.3185 -61.5685 -65.6459 173.6362 56.7491 -55.1413 65.8606 -177.1507 65.7186 -173.2795 -56.2908 -177.0192 -56.0173 60.9714 -179.9502 -0.0984 -1.8953 177.9564 179.111 -1.5545 1.0256 -179.6399 1.4535 -179.124 -178.403 1.0195 179.1903 -1.8122 -0.9555 178.042 0.3102 -179.9802 -179.0422 0.6674 -0.1183 179.5739 -179.5239 0.1684 -0.3756 179.7746 179.0384 -0.8115 -0.7672 179.5238 179.5213 -0.1876 -179.6378 0.2953 0.0717 180.0048 -179.5302 0.3835 0.1635 -179.9228 0.2103 179.7965 -178.7957 0.7905 -0.3795 179.9875 179.472 -0.161 0.0746 -179.9869 -179.8575 0.081 -0.0202 179.9627 -179.9354 0.0476 0.4689 -179.8984 -179.1168 0.5159 -0.1013 179.9157 179.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448196 0.000000 1.443129 1.551787 0.000000 3.792782 1.540807 2.537083 0.000000 2.333989 2.564005 1.534534 2.969010 0.000000 4.194452 2.536522 2.953661 1.533603 2.529342 0.000000 3.719221 2.979652 2.531102 2.530648 1.530481 1.534695 0.000000 2.993384 1.514147 2.515821 2.532099 3.890673 3.887646 4.371822 0.000000 3.386219 2.568373 3.480562 3.760848 4.823573 5.007939 5.530121 1.458248 0.000000 3.883416 2.501116 3.212622 2.970349 4.596786 4.430602 4.855014 1.362289 2.439835 0.000000 4.524235 3.864935 4.690829 4.910074 6.123691 6.275948 6.809509 2.485683 1.416353 2.836007 0.000000 4.932384 3.845894 4.517000 4.353246 5.969481 5.846628 6.292769 2.453611 2.849421 1.443700 2.474054 0.000000 5.207260 4.379295 5.129410 5.159058 6.626003 6.641023 7.145523 2.865156 2.487433 2.470594 1.457192 1.413497 0.000000 3.333716 2.949569 3.758391 4.246819 4.827460 5.185342 5.691148 2.512747 1.421619 3.743009 2.442850 4.270758 3.780305 0.000000 5.377673 5.013809 5.801018 6.135321 7.168682 7.419836 7.969086 3.781602 2.445687 4.257463 1.421870 3.781360 2.506866 2.791069 0.000000 6.060663 4.988076 5.523694 5.228108 6.909461 6.683773 7.072231 3.741649 4.270861 2.488422 3.778545 1.421486 2.451952 5.692190 4.958219 0.000000 6.507308 5.799282 6.503419 6.524639 8.014695 8.025657 8.533723 4.285199 3.799632 3.762328 2.520246 2.438683 1.420910 4.962890 2.949341 2.801460 0.000000 4.411952 4.328786 5.057014 5.595969 6.081716 6.503621 7.016335 3.778287 2.441053 4.880674 2.820237 5.113093 4.277361 1.379690 2.419369 6.505064 5.178603 0.000000 5.337840 5.201913 5.955393 6.421450 7.156523 7.520143 8.061436 4.279774 2.821558 5.089321 2.439658 4.913605 3.773187 2.417904 1.380253 6.192891 4.329556 1.413612 0.000000 7.174526 6.238490 6.785945 6.548943 8.216326 8.028728 8.440093 4.884470 5.116455 3.751061 4.278499 2.431631 2.821627 6.504016 5.174995 1.380505 2.423905 7.098224 6.520633 0.000000 7.368703 6.582106 7.210241 7.111125 8.707673 8.626147 9.095991 5.103909 4.924062 4.252305 3.780742 2.808618 2.436794 6.193948 4.330091 2.421487 1.380961 6.522700 5.710219 1.414632 0.000000 2.601834 1.124239 2.166218 2.165511 2.801198 2.764940 3.341559 2.166653 2.638235 3.402055 4.043947 4.610176 4.869176 2.455256 4.953400 5.864617 6.271579 3.761413 4.849402 7.036639 7.210616 0.000000 2.077325 2.210275 1.110557 2.904086 2.205488 3.475904 2.910038 2.721612 3.852881 2.932040 4.841368 4.158456 4.976259 4.444089 6.060612 4.947888 6.272583 5.722910 6.431013 6.221430 6.797231 3.103523 0.000000 4.601613 2.175235 3.496538 1.106841 3.976008 2.179521 3.492670 2.774597 3.783015 3.198368 4.822489 4.398087 5.085838 4.257090 5.974455 5.278129 6.388991 5.507961 6.262694 6.513780 6.996959 2.492015 3.900759 0.000000 4.200037 2.188389 2.839416 1.107552 3.389681 2.172466 2.814894 2.767451 4.172450 2.673705 5.127666 4.012866 5.067270 4.934237 6.467168 4.629196 6.358643 6.286927 6.954714 5.989456 6.742106 3.096610 2.767355 1.767466 0.000000 2.608058 3.514306 2.169028 3.966919 1.106906 3.496715 2.186073 4.680086 5.581211 5.263630 6.806369 6.568572 7.249395 5.598153 7.830159 7.419320 8.591234 6.788528 7.827751 8.701955 9.229652 3.809475 2.483021 5.017913 4.205624 0.000000 2.471867 2.871154 2.167025 3.423537 1.108959 2.846123 2.185800 4.246490 4.916220 5.193727 6.287940 6.535158 7.006819 4.596829 7.173207 7.609109 8.407280 5.739205 6.949829 8.878691 9.234238 2.652461 3.097819 4.257332 4.104930 1.759824 0.000000 4.345909 2.821573 3.369009 2.177201 2.819737 1.107285 2.175835 4.223575 5.088915 5.020604 6.427485 6.399823 7.005025 4.974407 7.422151 7.377402 8.402337 6.193477 7.329116 8.680314 9.137592 2.585744 4.141414 2.499594 3.089469 3.837141 2.687580 0.000000 5.264917 3.495016 3.962591 2.173804 3.488118 1.106232 2.177238 4.698033 5.874061 5.039852 7.064511 6.404893 7.300679 6.137785 8.244594 7.085917 8.637872 7.444043 8.411069 8.427176 9.128056 3.772986 4.319588 2.511442 2.487079 4.338221 3.848703 1.767008 0.000000 4.134852 3.411582 2.839325 2.822254 2.174126 2.176922 1.107205 4.584110 5.889598 4.759519 7.048615 6.148251 7.166453 6.279837 8.306441 6.727855 8.497831 7.638881 8.562891 8.102658 8.902123 4.050643 2.780077 3.827863 2.654691 2.494562 3.097149 3.090643 2.492502 0.000000 4.495129 3.981374 3.487563 3.490302 2.169999 2.177334 1.106676 5.425499 6.514019 5.957537 7.832842 7.396978 8.229253 6.530971 8.941280 8.169251 9.624505 7.807084 8.935112 9.539961 10.201457 4.155115 3.909123 4.333110 3.820940 2.531037 2.490533 2.491061 2.514817 1.766941 0.000000 4.186175 2.719926 3.213376 2.725915 4.408525 4.077017 4.405394 2.138112 3.442414 1.091252 3.926741 2.171686 3.437713 4.645321 5.348395 2.677751 4.608743 5.865146 6.160667 4.053907 4.850755 3.779577 2.704852 3.114152 2.050470 5.014987 5.178055 4.865226 4.535011 4.098753 5.497908 0.000000 0.977868 2.630299 2.011600 4.098965 3.222404 4.792610 4.495352 2.638799 2.772340 3.479255 3.735545 4.310126 4.425634 2.876078 4.548846 5.479189 5.665115 3.863474 4.607200 6.489129 6.568543 2.849608 2.376253 4.784872 4.428949 3.519512 3.394451 4.974102 5.841432 4.819620 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1.471229 1.565034 0.000000 3.863272 1.555499 2.536711 0.000000 2.397068 2.565888 1.536862 2.970562 0.000000 4.308856 2.560225 2.976421 1.546270 2.548846 0.000000 3.797720 3.009185 2.553136 2.547722 1.545684 1.546824 0.000000 3.014786 1.532738 2.559850 2.588221 3.923361 3.945193 4.450848 0.000000 3.337932 2.618202 3.479134 3.878846 4.807405 5.102517 5.590902 1.467661 0.000000 3.954812 2.530777 3.334805 2.989387 4.719297 4.492090 4.999597 1.388484 2.454492 0.000000 4.496600 3.940153 4.735395 5.045330 6.154969 6.397172 6.912987 2.526477 1.449120 2.855303 0.000000 4.971613 3.883548 4.622976 4.390931 6.078799 5.914362 6.431707 2.488761 2.877523 1.441270 2.496674 0.000000 5.215441 4.448944 5.217622 5.263468 6.710018 6.751513 7.283056 2.916589 2.523825 2.491843 1.465023 1.439410 0.000000 3.251317 3.021978 3.715594 4.410201 4.757157 5.309590 5.725066 2.533339 1.434077 3.776606 2.475794 4.311019 3.820757 0.000000 5.318206 5.092704 5.820281 6.291067 7.165633 7.550731 8.053043 3.821045 2.474577 4.283929 1.429305 3.816974 2.524442 2.813390 0.000000 6.119657 5.019177 5.651219 5.231590 7.051165 6.733500 7.228016 3.780834 4.307435 2.492211 3.809598 1.430106 2.482415 5.740935 5.005555 0.000000 6.516250 5.875852 6.598071 6.631090 8.107142 8.140623 8.677921 4.344313 3.854213 3.782311 2.548732 2.459676 1.429459 5.023934 2.997538 2.822008 0.000000 4.326948 4.421261 5.026523 5.787914 6.012801 6.653092 7.058829 3.820207 2.474726 4.929137 2.858384 5.167739 4.323263 1.399772 2.440446 6.569346 5.248068 0.000000 5.263132 5.295718 5.952174 6.608317 7.119323 7.669829 8.126998 4.328412 2.860809 5.135298 2.471941 4.968447 3.813335 2.441741 1.399856 6.258932 4.397310 1.421589 0.000000 7.237344 6.298688 6.925597 6.589858 8.369326 8.106978 8.612218 4.949391 5.180484 3.776115 4.329550 2.461860 2.865287 6.578723 5.245115 1.398975 2.452051 7.186937 6.610285 0.000000 7.405684 6.657367 7.331744 7.193186 8.834701 8.730042 9.259447 5.172280 4.991373 4.277864 3.827623 2.836620 2.468532 6.270331 4.398876 2.439534 1.401718 6.610793 5.798536 1.424866 0.000000 2.748835 1.107205 2.158803 2.149143 2.743763 2.723848 3.292902 2.169216 2.721693 3.403699 4.149392 4.635906 4.946468 2.605076 5.079015 5.876108 6.363255 3.932492 5.007086 7.086652 7.290969 0.000000 2.126443 2.175885 1.115408 2.767840 2.183086 3.363542 2.827550 2.795963 3.908880 3.092071 4.955914 4.322282 5.135696 4.459351 6.160144 5.129675 6.441447 5.760658 6.506805 6.420799 6.988007 3.068205 0.000000 4.693820 2.186514 3.501330 1.106513 3.989019 2.199127 3.515572 2.794941 3.930854 3.106068 4.968526 4.343812 5.149526 4.506057 6.172940 5.157115 6.454276 5.800607 6.529223 6.445863 7.006239 2.512738 3.767045 0.000000 4.187382 2.200917 2.795341 1.108889 3.348125 2.166747 2.795178 2.873776 4.316995 2.775328 5.306083 4.130487 5.238912 5.091579 6.657757 4.716139 6.531495 6.475174 7.157596 6.109296 6.897332 3.080527 2.563093 1.778255 0.000000 2.605191 3.514525 2.162102 3.966681 1.105548 3.516054 2.200479 4.716161 5.539264 5.417535 6.816906 6.707350 7.338125 5.470566 7.788293 7.612057 8.689721 6.646366 7.728762 8.900203 9.381290 3.754103 2.498945 5.026364 4.157919 0.000000 2.584790 2.825146 2.154112 3.394977 1.108234 2.842912 2.189199 4.206557 4.833319 5.236522 6.250133 6.566917 7.015630 4.465178 7.103357 7.671646 8.426941 5.611495 6.850284 8.955104 9.287117 2.546513 3.083627 4.245324 4.045518 1.779409 0.000000 4.490336 2.821895 3.386665 2.183281 2.833982 1.109443 2.182130 4.232408 5.146412 5.026938 6.506483 6.412809 7.063435 5.081666 7.516738 7.371203 8.467269 6.329746 7.453864 8.703836 9.189006 2.525327 4.049148 2.528255 3.086221 3.852660 2.678589 0.000000 5.367210 3.519130 3.981433 2.185730 3.511045 1.107091 2.192121 4.763308 5.989632 5.094522 7.206064 6.470423 7.422393 6.292898 8.404910 7.122770 8.763339 7.631643 8.597758 8.495012 9.232905 3.737698 4.186303 2.525608 2.491124 4.363248 3.855889 1.780431 0.000000 4.163419 3.444537 2.852237 2.830833 2.184996 2.179764 1.109627 4.689810 5.968439 4.946289 7.175443 6.330355 7.339067 6.320745 8.410648 6.936433 8.677067 7.687539 8.641429 8.323491 9.106697 4.010042 2.674662 3.833337 2.623251 2.509548 3.102200 3.093129 2.495413 0.000000 4.578211 4.003371 3.506405 3.511314 2.184311 2.193811 1.106571 5.491194 6.556318 6.095784 7.919091 7.530894 8.355696 6.539726 9.002634 8.327245 9.759285 7.818900 8.971668 9.714007 10.361205 4.093915 3.840922 4.364899 3.811098 2.549451 2.504136 2.502320 2.545022 1.777758 0.000000 4.301605 2.726638 3.372527 2.665972 4.580236 4.103226 4.574829 2.154958 3.457763 1.095837 3.950595 2.170578 3.463247 4.680427 5.379497 2.675437 4.628951 5.916672 6.210509 4.070895 4.871473 3.742989 2.887923 2.888385 2.076398 5.245609 5.263660 4.836506 4.537553 4.327697 5.666729 0.000000 0.991797 2.686877 2.027294 4.130808 3.276062 4.874624 4.552354 2.623464 2.714413 3.478672 3.684305 4.280933 4.383448 2.834666 4.491524 5.459453 5.626282 3.833358 4.566883 6.478349 6.545523 3.015539 2.415531 4.835247 4.375186 3.529553 3.496102 5.093222 5.906041 4.822825 5.425695 4.011239 0.000000 2.814112 2.643389 3.213659 4.013138 3.974465 4.633834 4.972805 2.759663 2.190126 4.134918 3.468838 4.956290 4.707440 1.092174 3.905224 6.363808 5.993314 2.149713 3.424632 7.339788 7.175533 1.940671 4.148129 4.232008 4.823997 4.718582 3.518357 4.285664 5.664327 5.694317 5.684207 4.862126 2.746560 0.000000 6.284421 6.071647 6.787144 7.201614 8.178932 8.525035 9.042582 4.709210 3.469635 4.939045 2.188207 4.178837 2.751454 3.907003 1.093814 5.147648 2.658147 3.423939 2.148976 5.089092 4.005894 6.127159 7.028419 7.035178 7.482240 8.774031 8.164735 8.534905 9.338862 9.338044 10.018562 6.014298 5.405141 4.998666 0.000000 6.298551 5.073663 5.621466 5.009462 6.902091 6.430500 6.886313 4.089373 4.919093 2.702376 4.675874 2.180833 3.468362 6.335129 5.961005 1.096576 3.918536 7.307440 7.147496 2.169651 3.438928 6.030511 4.960637 4.992333 4.301654 7.433335 7.632087 7.191151 6.689623 6.458398 7.962003 2.419084 5.768483 6.814032 6.189076 0.000000 7.003546 6.538302 7.256834 7.416626 8.754814 8.892056 9.431757 5.017109 4.236609 4.678299 2.799486 3.459069 2.193460 5.182357 2.685337 3.915645 1.093982 5.109069 4.022665 3.433366 2.150426 6.889334 7.207877 7.216444 7.424506 9.330147 8.971937 9.119292 9.569664 9.512654 10.490904 5.603248 6.079887 6.230109 1.982264 5.012217 0.000000 4.735829 5.041959 5.536608 6.398032 6.307964 7.063754 7.411359 4.698084 3.463716 5.900276 3.953671 6.235380 5.418478 2.166151 3.432970 7.645976 6.319473 1.095331 2.187269 8.281888 7.691746 4.374370 6.385831 6.438671 7.179717 6.897098 5.735329 6.600054 8.064069 8.144025 8.053081 6.839004 4.404837 2.472198 4.325572 8.355321 6.118051 0.000000 6.196213 6.363458 6.978909 7.678521 8.098817 8.701339 9.149380 5.423793 3.956207 6.204340 3.460900 5.941132 4.690457 3.434113 2.167254 7.169240 5.037882 2.187548 1.095402 7.380885 6.425272 6.013982 7.552960 7.573618 8.248811 8.672528 7.765080 8.427464 9.634126 9.693872 9.959673 7.286475 5.511086 4.326596 2.471274 8.106232 4.453435 2.521789 0.000000 8.148975 7.189246 7.766106 7.339619 9.168194 8.825017 9.311996 5.915682 6.246957 4.660579 5.424850 3.456410 3.960571 7.655494 6.317291 2.170354 3.441625 8.282078 7.691406 1.095313 2.189035 8.029710 7.164209 7.191896 6.748031 9.662317 9.822270 9.492143 9.119522 8.924432 10.403296 4.766999 7.419717 8.389041 6.099446 2.507420 4.330336 9.376954 8.437533 0.000000 8.413605 7.740770 8.400605 8.281656 9.911336 9.820668 10.352925 6.244914 5.970162 5.373412 4.712361 3.932171 3.457343 7.185227 5.049721 3.430655 2.166424 7.387077 6.432459 2.187020 1.095551 8.348241 8.049075 8.066182 7.979102 10.437171 10.354413 10.269910 10.310549 10.188012 11.455202 5.948625 7.524745 8.135723 4.450118 4.343675 2.468673 8.443769 6.920758 2.517777 0.000000 0.4782013 0.2202431 0.1659283 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12420 LenP2D= 39971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.44D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.878638477074 -847.993392856864 -0.114754379790 -848.206779317163 -0.213386460299 -848.215225824322 -0.008446507159 -848.223107004458 -0.007881180136 -848.224529034311 -0.001422029853 -848.224573969494 -0.000044935183 -848.224579599391 -0.000005629897 -848.224564683513 0.000014915877 -848.224573587196 -0.000008903683 -848.224570406608 0.000003180588 -848.224574151875 -0.000003745267 -848.224574269317 -0.000000117442 -848.224574269646 -0.000000000328 -848.224574269785 -0.000000000139 -848.224574269772 0.000000000013 -848.224574270 16 8.445719401719e+02 -5.176889086031e+03 1.881384922717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02060619e-01 3.05745858e-01 -4.32517628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003790111 -0.014319385 0.016842815 -0.004446488 0.000270325 -0.004629029 -0.007839919 -0.007127799 -0.000079743 0.000465032 0.000316916 -0.007038536 -0.002659838 0.003972909 0.003482997 -0.003426242 0.003602753 -0.006017372 -0.009546767 0.002084249 -0.000690267 -0.009525637 -0.020448542 -0.001204631 -0.009795424 0.004599519 -0.000772273 0.014380587 0.015393889 0.000752396 0.014790640 0.002785710 0.000678670 -0.013448789 0.009489979 -0.001144482 0.005868659 -0.012085967 0.001224972 -0.014467896 0.004890613 -0.001344657 0.007952757 0.009353129 -0.000296691 -0.009181817 0.000836491 -0.000573343 -0.001897327 -0.012105131 0.000658051 0.001638879 -0.012252328 0.001011473 0.000745421 -0.012586836 0.001039490 0.009864160 0.008008489 0.000182454 0.009972741 0.006910108 0.000197774 -0.001124825 0.013755629 0.002759463 -0.001881855 0.004816142 -0.006500438 0.000978867 -0.000241219 0.000049054 -0.001891320 0.000524823 0.000593769 0.001756432 0.000956053 0.000237811 0.003536598 0.000386031 -0.002355587 0.000404672 -0.001943573 0.001050764 -0.000143765 0.000951303 -0.000738375 0.001515850 0.001539006 -0.000372314 -0.000635077 0.000056809 0.000019402 -0.001462507 0.002444114 -0.000415719 0.011963507 -0.000560733 0.001247405 0.003790359 -0.003595717 0.001292641 0.000944415 -0.002807871 0.000372752 -0.003163411 0.003936601 -0.000528896 0.003014658 0.000996122 0.000124665 -0.002581980 -0.003699140 0.000252202 0.003074050 -0.003346844 0.000519597 0.001511093 0.004404217 -0.000209967 0.004741619 -0.000160842 0.000321704 0.020448542 0.006058906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.233669265306 -848.233705093364 -0.000035828057 -848.233704960035 0.000000133328 -848.233705201360 -0.000000241324 -848.233705235995 -0.000000034635 -848.233705240136 -0.000000004141 -848.233705240230 -0.000000000094 -848.233705240257 -0.000000000028 -848.233705240264 -0.000000000007 -848.233705240 9 8.437495335639e+02 -5.143729499026e+03 1.865292171161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.91527 0.77530 -0.16392 -0.09607 0.21129 1.17433 0.81374 0.75214 0.45825 0.92166 0.92002 0.77075 -0.19433 -0.26710 0.19801 1.17433 0.81372 0.74971 0.49615 0.91944 0.91012 0.77797 -0.12531 -0.08291 0.21165 1.17436 0.81393 0.75175 0.55869 0.95163 0.91086 0.75502 0.19557 0.02486 0.25025 1.17435 0.81397 0.74971 0.55942 0.94075 0.91625 0.76343 0.18358 0.05353 0.24505 1.17437 0.81397 0.75156 0.56360 0.93194 0.92226 0.76151 0.15649 0.14849 0.25335 1.17436 0.81399 0.75070 0.54334 0.91841 0.93692 0.76336 0.08089 0.12585 0.24766 1.17440 0.81408 0.75264 0.54722 0.91601 0.93684 0.75598 0.00346 0.13237 0.24361 1.17440 0.81409 0.75311 0.54267 0.91901 0.93326 0.75470 0.02770 0.10212 0.24384 1.17440 0.81412 0.75354 0.53847 0.92084 0.93060 0.75585 0.00644 0.11504 0.24160 1.17441 0.81411 0.75324 0.53777 0.93726 0.91151 0.75671 0.14942 -0.01967 0.24459 0.51602 0.28080 0.51611 0.29612 0.51338 0.26528 0.51567 0.29912 0.51272 0.26425 0.51148 0.28083 0.51345 0.28950 0.51465 0.28231 0.51348 0.29129 0.51485 0.27927 0.51720 0.25151 0.48561 0.16407 0.51700 0.22468 0.51964 0.25411 0.51706 0.23602 0.51939 0.25762 0.51602 0.25372 0.51616 0.25405 0.51612 0.25386 0.51614 0.25564 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.448753 -0.209433 -0.086636 -0.444728 -0.431633 -0.410604 -0.396177 0.391076 0.138268 -0.748016 0.226963 0.452523 0.155138 -0.386928 -0.400044 -0.477538 -0.355484 -0.276616 -0.264925 -0.250912 -0.259345 0.203183 0.187774 0.221343 0.185208 0.223024 0.207693 0.197056 0.203043 0.195227 0.205882 0.231287 0.350311 0.258319 0.226253 0.246916 0.222988 0.230266 0.229785 0.230024 0.228223 0.00000 2.15628608e-01 3.74897080e-01 -4.70882182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5481 0.9529 -1.1969 1.6251 -112.3813 -112.1403 -133.6558 -3.7752 7.4826 0.1469 7.0112 7.2521 -14.2633 -3.7752 7.4826 0.1469 80.6383 -13.3464 -1.1715 31.1222 7.8370 -9.2525 9.8593 4.5925 1.9624 -11.9207 -5569.1800 -2268.5440 -627.7331 3.3855 36.7851 16.5625 127.2511 9.4194 188.8083 -1322.9170 -1192.8561 -577.5705 70.0678 4.6692 -34.9653 0 -848.2337052 4.953E-9 2.057E-5 5.2126413,5.3917923,-10.6044336,-2.8067635,5.5631209,0.1091807 C01 [X(C20H20O1)] 0.2156286 0.3748971 -0.4708822 @ -0.000073913 -0.000061376 0.000035804 -0.000026185 0.000028873 -0.000037646 0.000080834 0.000031281 0.000004979 0.000044066 -0.000006884 -0.000004887 -0.000036826 0.000023584 -0.000016522 -0.000017311 0.000011987 -0.000018441 0.000021256 -0.000015241 0.000045458 -0.000049225 -0.000075949 0.000030283 0.000012429 0.000020777 0.000000419 0.000019322 0.000001282 0.000013808 -0.000004532 0.000006377 0.000000112 -0.000016059 -0.000014984 -0.000006167 0.000021509 -0.000012616 0.000007193 0.000000792 0.000051395 -0.000020185 -0.000016490 0.000012962 -0.000002964 0.000007919 0.000012495 -0.000004329 -0.000007957 -0.000001770 -0.000005658 -0.000006135 0.000001720 -0.000002618 0.000017733 -0.000002124 -0.000007830 -0.000009188 0.000016869 0.000005121 -0.000018088 -0.000019170 -0.000004449 -0.000006470 -0.000023841 0.000006969 -0.000007664 0.000003603 0.000005539 -0.000000269 0.000001115 0.000004800 0.000003452 0.000000427 0.000009215 0.000002654 -0.000001184 0.000008157 0.000013003 -0.000010486 -0.000002995 0.000004826 -0.000009266 0.000003974 0.000003207 -0.000000873 0.000015521 0.000002764 -0.000000292 0.000000241 0.000006002 -0.000009029 0.000006879 -0.000012399 0.000016714 -0.000016866 0.000040409 0.000029418 -0.000023301 -0.000005450 -0.000009782 -0.000011785 0.000002787 -0.000001593 -0.000014209 -0.000006045 -0.000000088 -0.000001373 0.000009415 0.000008915 0.000005625 -0.000001347 -0.000002139 -0.000002432 -0.000003974 -0.000002712 -0.000000471 0.000006569 -0.000004165 -0.000005259 0.000004576 0.000005770 0.000000290 256.21339999999987 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000183180 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6266.inp" -scrdir="/scratch/" chk=000183180-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183180 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000206 0.000057 0.036637 0.010929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.724595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.4541067288 250 584 250 74 74 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 41 41 41 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527053 0.000000 1.471229 1.565035 0.000000 3.863272 1.555498 2.536711 0.000000 2.397068 2.565889 1.536862 2.970562 0.000000 4.308857 2.560225 2.976422 1.546269 2.548847 0.000000 3.797720 3.009185 2.553136 2.547721 1.545684 1.546823 0.000000 3.014787 1.532738 2.559849 2.588221 3.923361 3.945193 4.450848 0.000000 3.337932 2.618201 3.479133 3.878845 4.807406 5.102517 5.590901 1.467661 0.000000 3.954813 2.530777 3.334806 2.989388 4.719298 4.492090 4.999597 1.388485 2.454492 0.000000 4.496600 3.940153 4.735395 5.045330 6.154970 6.397172 6.912987 2.526478 1.449121 2.855303 0.000000 4.971613 3.883548 4.622976 4.390932 6.078799 5.914363 6.431706 2.488762 2.877523 1.441269 2.496674 0.000000 5.215441 4.448944 5.217622 5.263468 6.710018 6.751513 7.283055 2.916590 2.523825 2.491843 1.465022 1.439411 0.000000 3.251317 3.021978 3.715594 4.410200 4.757157 5.309590 5.725065 2.533338 1.434077 3.776606 2.475794 4.311018 3.820757 0.000000 5.318207 5.092704 5.820281 6.291068 7.165633 7.550731 8.053043 3.821045 2.474577 4.283929 1.429305 3.816974 2.524441 2.813390 0.000000 6.119657 5.019176 5.651218 5.231590 7.051165 6.733500 7.228015 3.780834 4.307435 2.492210 3.809598 1.430106 2.482415 5.740934 5.005554 0.000000 6.516250 5.875851 6.598070 6.631090 8.107142 8.140623 8.677920 4.344313 3.854212 3.782311 2.548732 2.459676 1.429459 5.023934 2.997537 2.822007 0.000000 4.326948 4.421261 5.026523 5.787914 6.012802 6.653092 7.058829 3.820207 2.474726 4.929137 2.858384 5.167739 4.323263 1.399772 2.440447 6.569346 5.248067 0.000000 5.263132 5.295718 5.952174 6.608317 7.119324 7.669829 8.126998 4.328412 2.860809 5.135298 2.471940 4.968447 3.813334 2.441741 1.399856 6.258931 4.397309 1.421590 0.000000 7.237344 6.298687 6.925596 6.589857 8.369326 8.106978 8.612217 4.949391 5.180484 3.776114 4.329549 2.461860 2.865287 6.578723 5.245115 1.398975 2.452051 7.186936 6.610284 0.000000 7.405684 6.657366 7.331743 7.193186 8.834701 8.730041 9.259446 5.172280 4.991373 4.277864 3.827622 2.836620 2.468532 6.270330 4.398875 2.439533 1.401718 6.610792 5.798535 1.424866 0.000000 2.748835 1.107205 2.158803 2.149143 2.743762 2.723848 3.292901 2.169216 2.721693 3.403700 4.149393 4.635906 4.946469 2.605076 5.079016 5.876108 6.363256 3.932493 5.007087 7.086652 7.290969 0.000000 2.126443 2.175885 1.115408 2.767840 2.183086 3.363543 2.827549 2.795964 3.908880 3.092071 4.955914 4.322282 5.135696 4.459351 6.160145 5.129675 6.441446 5.760658 6.506805 6.420799 6.988007 3.068205 0.000000 4.693820 2.186514 3.501331 1.106513 3.989019 2.199127 3.515571 2.794941 3.930854 3.106069 4.968526 4.343813 5.149526 4.506056 6.172940 5.157116 6.454276 5.800607 6.529223 6.445864 7.006239 2.512737 3.767045 0.000000 4.187382 2.200917 2.795341 1.108889 3.348126 2.166747 2.795178 2.873776 4.316995 2.775328 5.306084 4.130487 5.238912 5.091579 6.657757 4.716139 6.531495 6.475175 7.157596 6.109296 6.897332 3.080527 2.563093 1.778255 0.000000 2.605191 3.514526 2.162103 3.966681 1.105549 3.516055 2.200480 4.716161 5.539265 5.417536 6.816907 6.707351 7.338126 5.470567 7.788294 7.612057 8.689721 6.646366 7.728762 8.900204 9.381290 3.754103 2.498945 5.026365 4.157920 0.000000 2.584790 2.825146 2.154112 3.394977 1.108234 2.842913 2.189199 4.206557 4.833319 5.236522 6.250133 6.566917 7.015629 4.465178 7.103357 7.671646 8.426940 5.611495 6.850284 8.955103 9.287116 2.546513 3.083627 4.245323 4.045518 1.779410 0.000000 4.490336 2.821895 3.386665 2.183281 2.833982 1.109443 2.182130 4.232408 5.146412 5.026938 6.506484 6.412810 7.063435 5.081666 7.516738 7.371203 8.467269 6.329746 7.453864 8.703836 9.189006 2.525327 4.049149 2.528255 3.086221 3.852661 2.678589 0.000000 5.367210 3.519130 3.981434 2.185730 3.511045 1.107090 2.192120 4.763307 5.989632 5.094523 7.206065 6.470423 7.422393 6.292897 8.404910 7.122770 8.763338 7.631643 8.597758 8.495011 9.232905 3.737697 4.186303 2.525608 2.491125 4.363248 3.855889 1.780431 0.000000 4.163419 3.444537 2.852238 2.830832 2.184996 2.179764 1.109628 4.689810 5.968439 4.946289 7.175444 6.330354 7.339067 6.320745 8.410649 6.936433 8.677066 7.687539 8.641429 8.323490 9.106696 4.010041 2.674663 3.833336 2.623250 2.509550 3.102201 3.093129 2.495412 0.000000 4.578211 4.003372 3.506405 3.511313 2.184311 2.193811 1.106571 5.491194 6.556318 6.095785 7.919092 7.530894 8.355696 6.539726 9.002634 8.327245 9.759284 7.818900 8.971668 9.714006 10.361205 4.093914 3.840922 4.364898 3.811098 2.549451 2.504137 2.502320 2.545022 1.777758 0.000000 4.301606 2.726637 3.372527 2.665973 4.580237 4.103227 4.574829 2.154958 3.457763 1.095837 3.950596 2.170578 3.463247 4.680427 5.379497 2.675436 4.628951 5.916672 6.210509 4.070895 4.871473 3.742989 2.887922 2.888385 2.076398 5.245610 5.263660 4.836506 4.537553 4.327697 5.666729 0.000000 0.991798 2.686877 2.027294 4.130807 3.276063 4.874625 4.552354 2.623463 2.714413 3.478672 3.684305 4.280933 4.383448 2.834665 4.491524 5.459452 5.626282 3.833358 4.566883 6.478348 6.545522 3.015539 2.415531 4.835246 4.375186 3.529554 3.496102 5.093222 5.906041 4.822825 5.425695 4.011239 0.000000 2.814112 2.643390 3.213659 4.013138 3.974465 4.633835 4.972804 2.759663 2.190127 4.134918 3.468838 4.956290 4.707440 1.092174 3.905225 6.363808 5.993314 2.149713 3.424632 7.339788 7.175533 1.940672 4.148129 4.232007 4.823997 4.718583 3.518357 4.285664 5.664327 5.694318 5.684207 4.862127 2.746560 0.000000 6.284422 6.071647 6.787144 7.201615 8.178933 8.525035 9.042582 4.709210 3.469636 4.939045 2.188207 4.178837 2.751454 3.907003 1.093814 5.147648 2.658147 3.423939 2.148975 5.089092 4.005894 6.127160 7.028420 7.035178 7.482240 8.774031 8.164735 8.534905 9.338863 9.338044 10.018563 6.014299 5.405141 4.998666 0.000000 6.298552 5.073663 5.621466 5.009462 6.902091 6.430500 6.886312 4.089373 4.919093 2.702376 4.675874 2.180833 3.468363 6.335128 5.961005 1.096576 3.918535 7.307440 7.147496 2.169651 3.438928 6.030511 4.960637 4.992333 4.301654 7.433335 7.632087 7.191152 6.689623 6.458398 7.962003 2.419084 5.768483 6.814032 6.189077 0.000000 7.003547 6.538302 7.256834 7.416626 8.754815 8.892057 9.431757 5.017109 4.236609 4.678299 2.799486 3.459070 2.193460 5.182357 2.685337 3.915645 1.093983 5.109069 4.022664 3.433366 2.150426 6.889334 7.207877 7.216444 7.424506 9.330148 8.971937 9.119293 9.569664 9.512654 10.490905 5.603249 6.079887 6.230109 1.982264 5.012218 0.000000 4.735828 5.041959 5.536608 6.398032 6.307964 7.063754 7.411359 4.698083 3.463716 5.900277 3.953671 6.235380 5.418477 2.166151 3.432970 7.645975 6.319472 1.095331 2.187269 8.281887 7.691745 4.374370 6.385831 6.438671 7.179718 6.897098 5.735329 6.600054 8.064069 8.144025 8.053082 6.839003 4.404836 2.472199 4.325571 8.355321 6.118051 0.000000 6.196213 6.363458 6.978908 7.678521 8.098817 8.701340 9.149379 5.423793 3.956207 6.204340 3.460900 5.941133 4.690457 3.434113 2.167255 7.169240 5.037882 2.187548 1.095402 7.380885 6.425272 6.013983 7.552960 7.573618 8.248811 8.672529 7.765080 8.427464 9.634126 9.693872 9.959673 7.286475 5.511086 4.326596 2.471274 8.106232 4.453435 2.521789 0.000000 8.148976 7.189246 7.766107 7.339620 9.168195 8.825017 9.311996 5.915683 6.246958 4.660579 5.424850 3.456410 3.960572 7.655494 6.317291 2.170355 3.441625 8.282079 7.691406 1.095314 2.189035 8.029711 7.164210 7.191897 6.748032 9.662318 9.822270 9.492144 9.119522 8.924432 10.403296 4.766999 7.419717 8.389042 6.099447 2.507420 4.330337 9.376954 8.437534 0.000000 8.413605 7.740770 8.400605 8.281656 9.911336 9.820668 10.352925 6.244915 5.970162 5.373412 4.712361 3.932171 3.457343 7.185226 5.049720 3.430655 2.166424 7.387076 6.432458 2.187021 1.095552 8.348241 8.049075 8.066182 7.979102 10.437171 10.354412 10.269910 10.310549 10.188012 11.455202 5.948625 7.524744 8.135723 4.450118 4.343675 2.468673 8.443769 6.920758 2.517777 0.000000 C20H20O 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,19,18,6,7,16,17,15,14,4,5,10,12,13,11,9,2,8,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:41OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s14;s15s18;s16;s17s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4782013 0.2202431 0.1659283 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= 13861 NPrTT= 70626 LenC2= 12420 LenP2D= 39971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.44D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.909072160313 -848.014675764881 -0.105603604567 -848.211091267995 -0.196415503115 -848.220556826597 -0.009465558602 -848.232072389811 -0.011515563214 -848.233662953843 -0.001590564032 -848.233720987433 -0.000058033590 -848.233727905118 -0.000006917685 -848.233738080168 -0.000010175050 -848.233746560665 -0.000008480497 -848.233741850668 0.000004709997 -848.233747536950 -0.000005686282 -848.233747682072 -0.000000145122 -848.233747682346 -0.000000000274 -848.233747682429 -0.000000000084 -848.233747682455 -0.000000000025 -848.233747682 16 8.437492861618e+02 -5.143728990049e+03 1.865291849476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.40D+02 1.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.62D+02 1.91D+00. 123 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.00D-01 6.81D-02. 123 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.58D-04 1.05D-03. 75 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.18D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.81D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.53D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.340 21.027 273.126 -9.711 -7.640 118.448 528.383 62.371 593.530 -25.952 -27.579 192.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5976.700S 2017-10-16T03:19:40.000+02:00 -18.74871 -9.94526 -9.92181 -9.92158 -9.92001 -9.91801 -9.91784 -9.90931 -9.90894 -9.90877 -9.90820 -9.90771 -9.90741 -9.90735 -9.90712 -9.90509 -9.90441 -9.89616 -9.89286 -9.89233 -9.88656 -0.91772 -0.80517 -0.77256 -0.75930 -0.73368 -0.70745 -0.69125 -0.67466 -0.66266 -0.65655 -0.64016 -0.57843 -0.57214 -0.55696 -0.54137 -0.53619 -0.52331 -0.50143 -0.47779 -0.47430 -0.45145 -0.44094 -0.43032 -0.42872 -0.40618 -0.39860 -0.39552 -0.38634 -0.38505 -0.37875 -0.37584 -0.36267 -0.35795 -0.35439 -0.34333 -0.33833 -0.32296 -0.32240 -0.31923 -0.31629 -0.30456 -0.29178 -0.29071 -0.28521 -0.28192 -0.27610 -0.27066 -0.25709 -0.25411 -0.23831 -0.21411 -0.20517 -0.19116 -0.07258 -0.06632 -0.03260 -0.00732 0.02679 0.05623 0.08281 0.08419 0.08924 0.09307 0.09783 0.10459 0.11073 0.12070 0.12776 0.13020 0.13071 0.13123 0.13525 0.13615 0.14699 0.15659 0.16029 0.16542 0.17368 0.17706 0.18556 0.19215 0.19878 0.20004 0.20409 0.20750 0.21295 0.21924 0.22055 0.22641 0.23294 0.24188 0.24452 0.25292 0.25874 0.26168 0.26631 0.26875 0.27895 0.28192 0.28656 0.29937 0.30702 0.31192 0.31529 0.31780 0.32204 0.32610 0.33548 0.33783 0.34453 0.35067 0.35535 0.36322 0.36741 0.36958 0.37099 0.37557 0.37725 0.37891 0.38683 0.38750 0.39495 0.39826 0.41175 0.41633 0.41995 0.42111 0.42575 0.43830 0.43909 0.45063 0.45233 0.46984 0.47730 0.48396 0.48575 0.48703 0.49105 0.50074 0.52232 0.53463 0.54836 0.55363 0.55874 0.57911 0.59324 0.59902 0.60868 0.61573 0.61945 0.62587 0.63836 0.64413 0.66262 0.67035 0.68039 0.69501 0.71384 0.74074 0.78117 0.81056 0.82051 0.82698 0.84342 0.85159 0.88609 0.89572 0.91170 0.92203 0.94179 0.94652 0.95536 0.97083 0.97150 0.97777 0.98341 0.99727 1.00673 1.01696 1.03177 1.04207 1.05998 1.08289 1.10606 1.11752 1.12739 1.14429 1.15348 1.16594 1.17545 1.18702 1.20768 1.20865 1.21233 1.23693 1.24816 1.26657 1.27653 1.29971 1.33072 1.38094 1.40361 1.42848 1.45691 1.46664 1.49790 1.52365 1.77369 22.28565 22.45819 22.48750 22.51719 22.56723 22.58593 22.59512 22.61290 22.64053 22.64834 22.67127 22.67450 22.68793 22.69625 22.71309 22.74199 22.76112 22.78210 22.79795 22.82211 41.55264 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.448743 -0.209281 -0.086705 -0.444646 -0.431718 -0.410716 -0.396108 0.391245 0.137930 -0.748140 0.226899 0.452544 0.155045 -0.386906 -0.399990 -0.477522 -0.355483 -0.276541 -0.264944 -0.250887 -0.259338 0.203102 0.187832 0.221340 0.185183 0.223057 0.207693 0.197077 0.203061 0.195222 0.205876 0.231327 0.350338 0.258406 0.226265 0.246916 0.223006 0.230261 0.229786 0.230022 0.228236 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 O C C C C C C C C C C C C C C C C C C C C -0.098405 -0.006179 0.101127 -0.038123 -0.000968 -0.010578 0.004990 0.391245 0.137930 -0.516813 0.226899 0.452544 0.155045 -0.128499 -0.173725 -0.230606 -0.132478 -0.046280 -0.035158 -0.020864 -0.031102 0.00000 -2.14562190e-01 -4.50312260e-01 -4.00073246e-01 2.90340403e+02 2.10271122e+01 2.73125689e+02 -9.71103144e+00 -7.64027930e+00 1.18447779e+02 -11.3820 -0.0004 -0.0003 -0.0001 8.2399 10.1736 37.8405 45.1941 70.9267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5310 44.9811 70.9066 98.0031 103.9924 144.0540 170.2332 193.1395 215.4057 240.1265 267.0782 301.3827 324.5623 360.8102 366.2484 384.4903 403.7099 414.3901 430.4501 443.2160 459.1311 466.6235 513.2261 525.0730 550.9475 571.1084 581.3134 614.3489 639.1865 681.1934 704.5609 737.3131 759.5204 769.0347 778.4938 792.9161 807.2615 844.0247 856.4928 867.2683 880.1906 884.7681 887.9090 922.4669 930.3574 947.5454 956.6631 963.0242 988.1329 990.6960 992.2560 1004.8352 1031.8898 1040.1902 1048.1740 1052.6254 1055.8626 1095.1162 1104.8530 1108.6304 1121.4310 1154.6519 1177.4174 1185.6642 1189.8842 1215.6408 1222.0111 1231.5807 1252.2420 1259.0668 1262.8758 1274.2364 1283.8360 1310.4192 1316.3728 1320.6296 1328.4261 1339.1007 1342.9037 1350.4363 1374.8052 1379.6758 1397.1057 1409.4389 1436.2879 1445.4576 1450.3570 1462.5545 1466.0347 1472.5575 1479.1113 1494.7291 1533.3753 1578.8302 1606.4426 1617.9535 1626.4837 2916.5099 2971.3785 2972.4602 2973.8122 2988.1476 3002.2946 3032.5923 3037.1286 3046.3504 3057.7920 3121.6395 3129.9663 3131.5915 3133.8385 3145.1862 3151.7249 3162.4115 3167.7895 3178.5501 3544.6019 4.2226 4.2522 3.7591 3.9896 4.0502 3.5125 4.2535 3.3548 3.3158 3.9607 4.8290 4.5433 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