Gaussian 09 GINC-KIMIK2033 CBGUSER 000195944 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.13969999999983 0 1 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15256.inp" -scrdir="/scratch/" chk=000195944.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195944 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 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 14 34 15 35 16 36 17 37 20 21 23 41 23 13 20 31 11 19 12 14 16 24 15 25 17 26 18 27 19 28 21 29 30 32 33 22 23 38 39 40 1.4354 0.9866 1.439 0.9815 1.4272 0.9814 1.4268 0.9853 1.2241 1.2062 1.3616 1.0065 1.2005 1.4826 1.4106 1.0219 1.247 1.474 1.1378 1.5504 1.5563 1.1351 1.5485 1.1148 1.5503 1.1201 1.534 1.1223 1.5403 1.1283 1.4905 1.1159 1.125 1.1224 1.1232 1.4926 1.5599 1.102 1.1051 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 17 23 13 13 20 11 9 9 9 14 14 16 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 13 13 18 4 4 4 15 15 19 16 16 16 21 21 29 10 10 10 17 17 32 5 5 9 6 6 18 20 20 20 38 38 39 7 7 8 1 2 3 4 7 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 34 35 36 37 41 20 31 31 19 14 16 24 16 24 24 13 15 25 15 25 25 14 17 26 17 26 26 13 18 27 18 27 27 15 19 28 19 28 28 21 29 30 29 30 30 17 32 33 32 33 33 9 22 22 18 23 23 38 39 40 39 40 40 8 21 21 110.1668 109.8156 111.4411 111.6438 113.5514 118.2275 116.0285 119.6035 122.5918 110.7041 110.612 109.3469 109.9084 109.0989 107.0869 107.9155 103.3902 109.846 115.0158 110.2925 110.0803 104.6494 113.3676 108.8331 113.8117 108.9021 107.1526 110.6062 110.8836 102.3011 111.9523 109.6277 111.0666 106.9873 112.1739 102.4485 117.4233 107.2024 109.4572 112.1943 110.577 110.3529 111.2615 109.0585 103.008 113.1394 114.0126 103.8604 110.4262 108.5177 106.3047 119.1379 124.884 115.8928 127.1566 117.4459 115.3939 112.9906 110.2833 112.6055 106.1574 107.4932 106.9243 119.9054 113.9672 126.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 10 10 11 11 12 12 2 2 -1 -2 187.3114 estimate D2E/DX2|estimate D2E/DX2 171.0085 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 34 34 34 35 35 35 36 36 36 37 37 37 41 41 20 20 20 31 31 31 13 13 31 31 11 11 11 9 9 9 16 16 16 24 24 24 9 9 9 14 14 14 24 24 24 1 1 1 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 13 13 13 27 27 27 4 4 4 15 15 15 28 28 28 16 16 29 29 30 30 5 5 5 9 9 9 6 6 18 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 14 14 14 15 15 15 16 16 16 17 17 17 23 23 13 13 13 13 13 13 20 20 20 20 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 13 15 25 14 17 26 13 18 27 15 19 28 8 21 14 16 24 14 16 24 5 22 5 22 17 32 33 1 15 25 1 15 25 1 15 25 3 18 27 3 18 27 3 18 27 2 17 26 2 17 26 2 17 26 4 19 28 4 19 28 4 19 28 21 29 30 21 29 30 21 29 30 10 32 33 10 32 33 10 32 33 6 23 6 23 6 23 38 39 40 38 39 40 7 8 7 8 -90.2152 147.5225 30.0622 150.7521 -84.6701 34.4608 68.8175 -55.9973 -174.4845 -96.8059 33.3251 150.6048 -178.7922 0.8837 138.0666 -99.8552 17.8396 -14.3217 107.7564 -134.5487 6.3977 -176.7948 157.7779 -25.4145 -96.3222 30.9695 146.2141 175.936 -69.2649 55.9397 53.4468 168.2459 -66.5495 -63.6891 51.1101 176.3146 -69.5849 54.6201 178.3448 52.9587 177.1638 -59.1116 171.3435 -64.4514 59.2732 177.2784 52.9833 -66.4782 59.8893 -64.4057 176.1328 -65.4256 170.2794 50.8178 90.2546 -36.838 -160.4445 -150.2863 82.6211 -40.9853 -29.8367 -156.9293 79.4642 -80.2336 44.6207 157.9305 155.7164 -79.4293 33.8805 32.8035 157.6579 -89.0324 -48.8147 -177.9671 65.8859 75.7199 -53.4325 -169.5795 -161.8226 69.025 -47.122 -40.3563 140.3603 -164.8323 15.8843 82.2158 -97.0676 -119.3799 -0.7546 118.5902 64.0196 -177.3552 -58.0104 -2.5181 177.134 176.8383 -3.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 15225 NPrTT= 78352 LenC2= 13092 LenP2D= 41362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.65D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00221 0.00248 0.00404 0.00475 0.00539 0.00639 0.00728 0.00880 0.00892 0.00906 0.01141 0.01213 0.01298 0.01318 0.01379 0.01741 0.02389 0.02748 0.03216 0.03809 0.03831 0.04013 0.04153 0.04183 0.04452 0.04685 0.04795 0.04871 0.05182 0.05268 0.05478 0.05523 0.05784 0.06287 0.06906 0.07298 0.07461 0.07657 0.07830 0.07988 0.08084 0.09066 0.09427 0.09686 0.11293 0.13010 0.13457 0.14754 0.15266 0.15950 0.16009 0.16033 0.16084 0.16170 0.16226 0.16407 0.17058 0.17495 0.17836 0.18470 0.19062 0.20207 0.21420 0.21983 0.22772 0.23548 0.24248 0.24569 0.24606 0.25002 0.25022 0.25098 0.25383 0.26557 0.26699 0.27688 0.28288 0.28784 0.29206 0.29545 0.30428 0.30642 0.30878 0.31193 0.31343 0.31515 0.31678 0.31761 0.32005 0.32619 0.32978 0.33065 0.33182 0.33523 0.33655 0.33776 0.34966 0.38692 0.39875 0.40521 0.41128 0.42700 0.43971 0.45408 0.46563 0.49815 0.50396 0.51033 0.51101 0.52446 0.62712 0.83674 0.86804 0.96950 1.03587 1.35027 RFO step: Lambda=-2.25567977D-07. 1 2 3 0.00146643 0.00000226 0.00000000 0.00000193 0.00000011 0.00000011 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 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 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 2.76501 1.87871 2.80392 1.86859 2.80237 1.87355 2.78455 1.88505 2.40865 2.38777 2.60932 1.89917 2.35276 2.79460 2.62889 1.94020 2.38456 2.85509 2.24360 2.94310 2.94943 2.09342 2.91938 2.10013 2.92369 2.09378 2.90505 2.08422 2.93412 2.08918 2.84061 2.08856 2.10668 2.08301 2.08440 2.87624 2.94088 2.08910 2.07747 2.08863 1.86453 1.90374 1.90981 1.86860 1.89092 2.11812 2.02870 2.04382 2.08571 1.89829 2.00387 1.88742 1.90538 1.94171 1.82691 1.92377 1.84598 1.92005 2.05195 1.87279 1.84630 1.85419 1.97834 1.91821 2.03316 1.84196 1.83215 1.95631 1.93359 1.79613 1.98314 1.87667 1.90704 1.90456 1.89586 1.84333 2.03948 1.86652 1.90426 1.96764 1.95868 1.89234 1.91764 1.88887 1.83220 1.89883 1.94287 1.84522 1.97422 1.89462 1.90308 2.11957 2.14745 2.01613 2.18212 2.04897 2.05187 1.94496 1.90274 1.93218 1.89910 1.88489 1.89918 2.16080 1.96006 2.16226 3.21534 3.00676 -1.32099 2.72710 0.74080 2.67598 -1.35258 0.69131 1.25606 -0.97924 -3.01577 -1.70470 0.53660 2.57734 -3.12113 0.00872 2.58379 -1.55917 0.47299 -0.09578 2.04444 -2.20658 0.16496 -2.98597 2.84073 -0.31020 -2.02866 0.15836 2.22257 3.02351 -1.14320 0.93288 0.82494 2.94142 -1.26568 -1.18258 0.93390 3.00999 -1.49385 0.71490 2.82763 0.64254 2.85130 -1.31916 2.72282 -1.35161 0.76112 -2.94409 1.11677 -0.90763 1.18279 -1.03953 -3.06393 -0.90729 -3.12961 1.12918 1.48221 -0.67628 -2.81489 -2.64127 1.48342 -0.65518 -0.61142 -2.76991 1.37467 -1.24324 0.93331 2.94900 2.81930 -1.28733 0.72836 0.72368 2.90023 -1.36726 -0.72419 -2.89278 1.27583 1.43874 -0.72984 -2.84442 -2.72552 1.38909 -0.72549 -0.64405 2.52122 -2.84288 0.32239 1.44889 -1.66902 -2.13235 -0.03594 2.05267 1.01874 3.11516 -1.07942 -0.03730 3.09254 3.08246 -0.07089 -0.00001 -0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00005 -0.00006 0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00007 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00001 0.00003 0.00013 0.00007 -0.00009 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00007 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00006 -0.00004 0.00002 0.00000 0.00002 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-0.00004 0.00005 -0.00076 -0.00113 -0.00087 -0.00061 0.00123 0.00059 0.00036 0.00048 0.00154 0.00131 0.00144 -0.00015 -0.00041 -0.00116 -0.00142 -0.00334 -0.00406 -0.00371 -0.00007 -0.00001 -0.00001 0.00013 0.00018 0.00019 0.00019 0.00025 0.00026 0.00020 0.00015 0.00024 0.00000 -0.00005 0.00004 -0.00006 -0.00011 -0.00002 0.00087 0.00095 0.00062 0.00082 0.00091 0.00058 0.00080 0.00089 0.00056 -0.00067 -0.00059 -0.00062 -0.00070 -0.00062 -0.00066 -0.00040 -0.00032 -0.00035 0.00017 0.00005 0.00000 0.00020 0.00009 0.00004 0.00008 -0.00004 -0.00009 0.00082 0.00143 0.00113 0.00060 0.00120 0.00091 0.00063 0.00123 0.00093 -0.00086 0.00106 -0.00080 0.00113 -0.00073 0.00119 -0.00457 -0.00421 -0.00455 -0.00431 -0.00395 -0.00429 0.00148 0.00332 -0.00030 0.00154 2.76508 1.87874 2.80409 1.86858 2.80245 1.87356 2.78444 1.88513 2.40861 2.38778 2.60937 1.89919 2.35275 2.79458 2.62895 1.94032 2.38456 2.85524 2.24362 2.94301 2.94969 2.09348 2.91943 2.10009 2.92367 2.09379 2.90504 2.08424 2.93408 2.08921 2.84054 2.08858 2.10669 2.08296 2.08439 2.87631 2.94096 2.08906 2.07747 2.08865 1.86461 1.90376 1.90967 1.86860 1.89090 2.11807 2.02844 2.04375 2.08559 1.89823 2.00380 1.88766 1.90528 1.94170 1.82691 1.92376 1.84599 1.92001 2.05203 1.87278 1.84626 1.85407 1.97815 1.91802 2.03351 1.84200 1.83224 1.95625 1.93350 1.79611 1.98331 1.87671 1.90701 1.90446 1.89606 1.84335 2.03914 1.86665 1.90439 1.96770 1.95866 1.89237 1.91754 1.88896 1.83216 1.89845 1.94280 1.84549 1.97391 1.89498 1.90327 2.11964 2.14742 2.01609 2.18222 2.04891 2.05178 1.94533 1.90270 1.93182 1.89922 1.88488 1.89910 2.16081 1.96004 2.16229 3.21485 3.00640 -1.32228 2.72571 0.73946 2.67770 -1.35062 0.69314 1.25611 -0.97928 -3.01573 -1.70546 0.53547 2.57647 -3.12174 0.00994 2.58438 -1.55881 0.47347 -0.09424 2.04575 -2.20515 0.16480 -2.98639 2.83957 -0.31162 -2.03200 0.15429 2.21886 3.02344 -1.14321 0.93288 0.82507 2.94161 -1.26549 -1.18238 0.93416 3.01024 -1.49365 0.71505 2.82787 0.64255 2.85125 -1.31912 2.72276 -1.35172 0.76110 -2.94323 1.11773 -0.90700 1.18361 -1.03862 -3.06335 -0.90648 -3.12872 1.12974 1.48155 -0.67687 -2.81551 -2.64197 1.48280 -0.65584 -0.61182 -2.77023 1.37431 -1.24308 0.93337 2.94901 2.81951 -1.28724 0.72840 0.72375 2.90019 -1.36735 -0.72337 -2.89135 1.27697 1.43934 -0.72864 -2.84351 -2.72489 1.39032 -0.72455 -0.64492 2.52228 -2.84367 0.32353 1.44816 -1.66783 -2.13692 -0.04015 2.04812 1.01443 3.11121 -1.08371 -0.03582 3.09586 3.08216 -0.06935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000025 0.006938 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.594399e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 14 34 15 35 16 36 17 37 20 21 23 41 23 13 20 31 11 19 12 14 16 24 15 25 17 26 18 27 19 28 21 29 30 32 33 22 23 38 39 40 1.4632 0.9942 1.4838 0.9888 1.483 0.9914 1.4735 0.9975 1.2746 1.2636 1.3808 1.005 1.245 1.4788 1.3911 1.0267 1.2619 1.5108 1.1873 1.5574 1.5608 1.1078 1.5449 1.1113 1.5471 1.108 1.5373 1.1029 1.5527 1.1055 1.5032 1.1052 1.1148 1.1023 1.103 1.522 1.5562 1.1055 1.0994 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 14 15 16 17 23 13 13 20 11 9 9 9 14 14 16 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 13 13 18 4 4 4 15 15 19 16 16 16 21 21 29 10 10 10 17 17 32 5 5 9 6 6 18 20 20 20 38 38 39 7 7 8 1 2 3 4 7 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 34 35 36 37 41 20 31 31 19 14 16 24 16 24 24 13 15 25 15 25 25 14 17 26 17 26 26 13 18 27 18 27 27 15 19 28 19 28 28 21 29 30 29 30 30 17 32 33 32 33 33 9 22 22 18 23 23 38 39 40 39 40 40 8 21 21 106.8299 109.0764 109.4238 107.0628 108.3418 121.3596 116.2361 117.1025 119.5023 108.7637 114.8131 108.1411 109.1703 111.2516 104.6743 110.2239 105.7671 110.0107 117.568 107.3031 105.7851 106.2374 113.3503 109.9051 116.4912 105.5364 104.9744 112.0886 110.7866 102.9108 113.6258 107.5255 109.2655 109.1233 108.625 105.6148 116.8537 106.944 109.1062 112.7374 112.2241 108.4233 109.8729 108.2243 104.9774 108.7949 111.3185 105.7232 113.1144 108.5535 109.0382 121.4423 123.04 115.5155 125.0262 117.3973 117.5633 111.438 109.0189 110.7059 108.8101 107.9962 108.8148 123.8048 112.3032 123.8883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 A67 10 11 12 2 -1 184.2257 -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 34 34 34 35 35 35 36 36 36 37 37 37 41 41 20 20 20 31 31 31 13 13 31 31 11 11 11 9 9 9 16 16 16 24 24 24 9 9 9 14 14 14 24 24 24 1 1 1 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 13 13 13 27 27 27 4 4 4 15 15 15 28 28 28 16 16 29 29 30 30 5 5 5 9 9 9 6 6 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 14 14 14 15 15 15 16 16 16 17 17 17 23 23 13 13 13 13 13 13 20 20 20 20 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 13 15 25 14 17 26 13 18 27 15 19 28 8 21 14 16 24 14 16 24 5 22 5 22 17 32 33 1 15 25 1 15 25 1 15 25 3 18 27 3 18 27 3 18 27 2 17 26 2 17 26 2 17 26 4 19 28 4 19 28 4 19 28 21 29 30 21 29 30 21 29 30 10 32 33 10 32 33 10 32 33 6 23 6 23 6 23 38 39 40 38 39 40 7 8 7 -75.6872 156.2512 42.4444 153.3224 -77.497 39.6092 71.9671 -56.1062 -172.7912 -97.6721 30.7448 147.6708 -178.8277 0.4995 148.0403 -89.3339 27.1003 -5.4879 117.1378 -126.4279 9.4513 -171.0836 162.7618 -17.7731 -116.2336 9.0732 127.3438 173.2343 -65.5003 53.4504 47.2657 168.5311 -72.5182 -67.7566 53.5088 172.4595 -85.5915 40.9608 162.0114 36.8151 163.3674 -75.5821 156.006 -77.4417 43.6089 -168.6842 63.9863 -52.0032 67.7688 -59.5606 -175.5501 -51.9837 -179.3132 64.6973 84.9245 -38.7479 -161.2811 -151.3337 84.9939 -37.5393 -35.0319 -158.7043 78.7625 -71.2325 53.4749 168.9655 161.5342 -73.7585 41.7321 41.4636 166.171 -78.3385 -41.4933 -165.7438 73.1 82.4336 -41.8169 -162.9732 -156.1606 79.5888 -41.5674 -36.9015 144.4552 -162.8848 18.4719 83.0154 -95.6279 -122.1749 -2.059 117.6093 58.3695 178.4853 -61.8463 -2.1369 177.1895 176.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.13969999999983 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579322 0.000000 3.221656 4.754099 0.000000 3.815273 3.172432 6.565649 0.000000 4.931713 4.053610 4.591113 5.684455 0.000000 4.945351 7.211192 3.610217 8.068879 5.170861 0.000000 7.369377 9.129687 5.136387 10.481358 6.508759 2.675032 0.000000 7.057524 7.972202 4.408369 9.876566 5.256925 3.483129 2.219281 0.000000 3.728087 2.726902 3.012677 5.210607 2.273695 5.179409 6.658279 5.293992 0.000000 5.044996 3.011886 6.705005 2.879193 3.856702 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5.917226 3.078107 7.117422 3.789859 4.429320 8.743881 10.523330 9.222416 4.171653 1.261853 0.000000 6.755014 3.605620 7.599048 4.888056 4.643849 9.277686 10.821966 9.313505 4.443508 2.442259 1.187264 0.000000 2.478296 3.103629 2.525051 4.686730 2.837644 4.366158 6.322880 5.426740 1.478841 4.556150 4.718242 5.299751 0.000000 1.463178 2.422830 2.780595 3.823726 4.264098 5.358487 7.441015 6.645897 2.468651 4.464598 4.819567 5.518743 1.557421 0.000000 2.399157 1.483773 4.317799 2.461432 4.759613 6.747986 8.881781 7.993517 3.130123 3.305962 3.810192 4.633935 2.653147 1.544870 0.000000 2.818830 4.540780 1.482952 5.995338 3.470602 2.949832 4.915949 4.319639 2.561296 6.074220 6.246402 6.779510 1.560773 2.541259 3.970098 0.000000 3.019992 2.532785 5.280399 1.473521 4.804545 7.040025 9.354978 8.652980 3.879235 2.490989 3.424010 4.503205 3.259288 2.629181 1.547150 4.587089 0.000000 4.345273 5.537428 2.486060 7.205720 3.056341 2.456912 3.809431 2.962317 2.959050 6.810258 6.787629 7.145728 2.592761 3.917264 5.229979 1.537288 5.746404 0.000000 4.140907 2.979519 5.862444 2.458340 3.951424 7.151549 9.316760 8.485890 3.714025 1.510847 2.398467 3.512448 3.448582 3.482238 2.640965 4.863723 1.552672 5.674444 0.000000 4.926867 3.713099 4.397061 5.851972 1.274603 5.552606 6.795151 5.280304 1.391149 4.437402 3.975725 4.056318 2.502702 3.724063 4.158380 3.397946 4.542561 3.239919 3.882171 0.000000 5.155261 6.937247 3.098567 8.361330 4.318545 1.263554 2.441208 2.476423 4.453747 8.152425 8.211152 8.607535 3.905874 5.072828 6.472581 2.531627 6.917703 1.503188 6.915523 4.689859 0.000000 6.166893 4.131957 5.544431 6.610134 2.461034 6.893985 7.796591 5.975814 2.464964 4.816528 3.977818 3.605500 3.852358 4.821837 5.008599 4.764042 5.484861 4.497090 4.722070 1.522040 5.908436 0.000000 6.573995 8.067278 4.159136 9.780009 5.170886 2.414162 1.380791 1.245026 5.420363 9.382357 9.291581 9.535990 5.184217 6.372977 7.780670 3.877479 8.326307 2.616567 8.242795 5.489932 1.556245 6.448524 0.000000 2.820082 3.493502 3.388613 4.408291 2.498024 4.412562 6.540016 5.835389 2.105783 4.115427 4.424552 5.134849 1.107788 2.214377 2.899922 2.130540 2.935741 2.918049 2.821589 2.604567 4.115120 4.057798 5.482620 0.000000 2.118689 2.532493 2.568430 4.553658 4.774391 5.698196 7.518824 6.551268 2.627513 5.153556 5.327272 5.857182 2.165692 1.111339 2.134427 2.849858 3.529942 4.132868 4.384071 4.009790 5.279513 4.890334 6.411688 3.099289 0.000000 2.507143 2.132756 4.725503 2.451155 5.847037 7.367242 9.546407 8.751024 4.100555 4.021270 4.612444 5.434223 3.542635 2.128662 1.107982 4.654996 2.123008 6.034424 3.500383 5.217067 7.181836 6.009681 8.499366 3.864306 2.429803 0.000000 2.613253 5.090825 2.036288 5.952931 4.033046 2.558423 4.961306 4.866127 3.451250 6.320560 6.684884 7.357881 2.165452 2.877572 4.231373 1.102921 4.587907 2.167611 4.958944 4.200601 2.646494 5.655061 4.163193 2.312273 3.414618 4.821571 0.000000 2.555993 3.426672 5.045062 2.066513 5.009974 6.473315 8.936204 8.504936 4.251349 3.411248 4.392053 5.484000 3.271069 2.693869 2.147763 4.319216 1.105548 5.546618 2.180998 4.949986 6.538129 6.098242 8.026149 2.814619 3.724403 2.543555 4.063267 0.000000 4.919259 5.555332 2.727413 7.658032 3.190735 3.314824 4.001581 2.509921 2.848196 7.076756 6.870500 7.057753 2.988939 4.246790 5.517293 2.206811 6.224642 1.105217 6.116145 3.071374 2.147226 4.036267 2.649217 3.535008 4.216291 6.323422 3.094871 6.192079 0.000000 4.722839 5.544405 3.428689 7.031207 2.192919 2.926873 4.285270 3.438434 2.913150 6.322004 6.273282 6.624989 2.689211 4.201633 5.294037 2.165476 5.558837 1.114809 5.204306 2.757198 2.133196 4.073006 3.150560 2.631943 4.613800 6.220649 2.614540 5.396420 1.761009 0.000000 3.933802 2.204268 3.665013 5.057106 3.207161 6.080906 7.504792 6.005257 1.026712 4.336756 3.990665 4.161009 2.140920 2.498378 2.882600 3.277438 3.904601 3.828037 3.907875 2.071439 5.297239 2.579523 6.194116 2.880172 2.346971 3.739251 4.180455 4.463918 3.569326 3.907311 0.000000 4.079365 2.999920 5.265016 3.428342 2.849760 6.390964 8.407389 7.482531 2.860833 2.169928 2.539563 3.423819 2.751323 3.241379 2.837691 4.141863 2.229252 4.753296 1.102282 2.847982 6.039243 3.812202 7.294988 2.072860 4.103967 3.877203 4.363640 2.691828 5.151817 4.207388 3.249695 0.000000 4.665482 4.060420 6.514489 2.798456 4.410289 7.358575 9.613640 8.982394 4.590381 2.098217 3.107833 4.227275 4.156855 4.280318 3.540057 5.408392 2.171938 6.158473 1.103017 4.619270 7.264783 5.528078 8.635673 3.319034 5.275857 4.286407 5.312919 2.383843 6.730721 5.586363 4.915566 1.795795 0.000000 0.994170 4.338726 2.228116 5.020187 5.521957 4.605241 6.836881 6.594536 4.015081 6.217632 6.726888 7.485661 2.755906 1.992887 3.227732 2.564101 3.994044 4.074498 5.036230 5.232034 4.695994 6.479576 6.045478 3.285748 2.252094 3.285458 2.346965 3.524548 4.622414 4.662929 4.223792 4.844019 5.567231 0.000000 4.345804 0.988813 5.745709 3.064585 5.474816 8.409593 10.275254 9.015496 3.794467 3.067951 3.099447 3.590570 4.074771 3.250107 2.034296 5.502628 2.858913 6.525710 3.364926 4.576763 7.920411 4.807482 9.049048 4.402020 3.292088 2.286735 6.008837 3.851962 6.525892 6.521649 3.092527 3.630956 4.394827 5.051225 0.000000 3.573769 4.802473 0.991439 6.932467 4.756532 4.063360 5.252705 4.263685 3.126508 7.129007 7.113171 7.449739 2.808296 3.112291 4.558711 2.039602 5.680118 2.646186 6.177114 4.209280 3.404405 5.143205 4.174877 3.807706 2.613692 4.994279 2.874760 5.619599 2.464526 3.609241 3.337024 5.517145 6.937089 3.001100 5.676442 0.000000 4.842545 3.235988 7.148351 0.997527 6.207843 9.030947 11.303535 10.463427 5.370975 2.072636 3.132085 4.201123 5.102753 4.389630 2.930050 6.527469 2.007213 7.621448 2.404067 5.850405 8.863429 6.414755 10.228941 4.799432 5.056210 3.067279 6.591767 2.831653 7.992673 7.356015 5.154629 3.422631 2.781305 5.815474 2.920045 7.438075 0.000000 6.204973 3.554638 5.982227 6.085108 3.200214 7.681545 8.761981 6.972359 2.767196 4.194486 3.216405 2.697156 4.133658 4.792297 4.657845 5.288502 5.140959 5.293942 4.402336 2.183741 6.761270 1.105504 7.408050 4.346515 4.834950 5.597804 6.149365 5.917295 4.889730 4.920148 2.532631 3.684702 5.293909 6.629145 4.060589 5.589973 5.773246 0.000000 7.018046 5.051232 6.394448 7.252264 2.575686 7.292662 8.048633 6.243412 3.378366 5.188177 4.289289 3.808239 4.640906 5.735368 5.879010 5.475881 6.146149 5.001151 5.159420 2.148429 6.309604 1.099352 6.748239 4.647707 5.906782 6.919596 6.291606 6.730353 4.584616 4.386368 3.635066 4.226568 5.816804 7.353999 5.681342 6.038648 6.985645 1.792887 0.000000 6.500141 4.590067 5.443280 7.359056 3.167793 6.956994 7.561968 5.548919 2.780414 5.765042 4.921233 4.480734 4.223490 5.146145 5.515099 4.899318 6.221694 4.514855 5.642962 2.174347 5.860392 1.105256 6.191047 4.655259 4.991130 6.435371 5.900954 6.808916 3.810674 4.300836 2.753756 4.740493 6.501624 6.669506 5.267259 4.868500 7.218163 1.788499 1.792737 0.000000 7.050876 9.237140 4.982894 10.461700 6.448522 2.065391 1.004996 3.108774 6.789611 10.383147 10.490531 10.895202 6.187938 7.235140 8.672821 4.735046 9.050508 3.834575 9.080855 6.951037 2.338709 8.095117 1.946785 6.316832 7.411454 9.294928 4.560187 8.526979 4.280749 4.294959 7.614785 8.238327 9.298607 6.451736 10.213497 5.309498 11.029999 9.013361 8.377860 7.969893 0.000000 0.4412623 0.1334698 0.1145058 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= 255 255 255 255 257 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 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 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 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= 15225 NPrTT= 78352 LenC2= 12954 LenP2D= 40683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.77D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1248.61513082321 -1248.64871464562 -0.033583822405 -1247.16583811319 1.482876532427 -1248.79142415755 -1.625586044354 -1248.97589646069 -0.184472303147 -1248.80469826042 0.171198200268 -1249.08965917930 -0.284960918875 -1249.15591924675 -0.066260067452 -1249.15722333159 -0.001304084840 -1249.16001193523 -0.002788603643 -1249.16007139652 -0.000059461282 -1249.16009251296 -0.000021116445 -1249.16010505663 -0.000012543665 -1249.16011113805 -0.000006081424 -1249.16023408372 -0.000122945673 -1249.16023145392 0.000002629804 -1249.16023503103 -0.000003577109 -1249.16023499178 0.000000039246 -1249.16023506304 -0.000000071256 -1249.16023515016 -0.000000087120 -1249.16023515262 -0.000000002455 -1249.16023515272 -0.000000000104 -1249.16023515266 0.000000000058 -1249.16023515270 -0.000000000035 -1249.16023515 24 1.244827644420e+03 -7.219071949333e+03 2.579708317403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08599103e+00 -9.80962154e-02 1.33084731e+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 8 8 8 8 8 8 8 8 7 7 7 7 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 0.008133286 0.023726227 0.004611294 -0.009387804 -0.023861328 0.001280003 0.009709825 0.004455132 0.028240179 -0.029338024 0.013588026 0.001250581 0.010732883 0.024273902 -0.063743050 0.008875595 0.081097174 -0.007490809 0.019717128 0.023569128 -0.005766569 -0.011702818 -0.072509553 0.010971529 0.003046669 0.002397882 -0.006580290 -0.008959526 0.014939706 -0.004258240 0.007009060 0.082225052 -0.013511027 -0.007583530 -0.104514278 0.016846185 -0.000714111 0.001037179 -0.006880623 -0.005559874 -0.002652666 -0.001363623 0.013541744 0.006839618 0.005559684 -0.010575502 0.014898156 -0.016582727 0.020327835 0.014082393 0.007542293 -0.011258561 -0.010422669 -0.007208238 0.016496985 0.012085287 -0.015641738 -0.003308895 -0.011476640 0.062874091 -0.000559230 -0.077058516 0.005542706 -0.006957474 -0.020714165 -0.005647922 -0.000013451 0.051271777 -0.007102144 0.008932453 -0.007656269 0.018655757 -0.002975028 -0.003173263 -0.004238847 0.006838354 0.002992532 -0.007689983 -0.003402001 -0.011442387 -0.006209246 -0.001489586 -0.015839585 -0.001004236 0.002350075 0.006690870 -0.001275119 0.003816789 0.004620868 0.005984360 -0.002098733 -0.002973139 -0.001407187 -0.015322284 -0.000357282 -0.002111825 0.001139098 -0.004968253 0.010778485 0.001733676 0.000694063 0.000480377 -0.006297127 -0.002194303 0.001109266 -0.001138036 -0.008476073 -0.000304465 -0.002089466 -0.005372025 -0.003854937 -0.001706453 0.002813006 0.002319896 0.000562204 0.003727503 0.000884027 0.003518968 0.001132758 0.003597532 -0.004045110 -0.007495845 0.001344600 0.104514278 0.021640864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.19661965290 -1249.19668451234 -0.000064859449 -1249.19668341636 0.000001095984 -1249.19668325033 0.000000166028 -1249.19668551105 -0.000002260722 -1249.19668591315 -0.000000402100 -1249.19668592282 -0.000000009667 -1249.19668592337 -0.000000000552 -1249.19668592345 -0.000000000079 -1249.19668592349 -0.000000000040 -1249.19668592 10 1.243688582198e+03 -7.120929888219e+03 2.530960592020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827655 -18.814748 -18.799802 -18.796797 -18.791694 -18.780850 -18.771441 -18.757018 -14.180943 -14.097549 -14.081132 -14.046877 -10.057742 -10.037852 -10.023060 -9.986170 -9.984832 -9.979182 -9.976085 -9.974037 -9.970395 -9.933814 -9.913487 -1.066539 -1.041166 -1.000897 -0.973165 -0.966807 -0.966458 -0.964023 -0.948750 -0.943625 -0.922149 -0.866913 -0.753370 -0.741439 -0.720297 -0.693843 -0.672096 -0.639623 -0.611686 -0.584746 -0.558522 -0.554815 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41.436538 41.468631 41.474522 41.495707 41.510348 41.514636 41.531112 41.563088 29.115969 29.116891 29.118661 29.118239 29.117082 29.117758 29.118175 29.117389 22.042609 22.048678 22.048464 22.045189 15.956135 15.955067 15.958284 15.959121 15.958694 15.958108 15.959085 15.957176 15.957249 15.953260 15.954519 2.398978 2.480057 2.720608 2.355067 2.582917 2.663844 2.534898 2.590788 2.494856 2.334144 2.120455 1.690622 1.713902 1.675978 1.614944 1.594661 1.741371 1.764683 1.778825 1.795539 1.501625 1.812020 1.622868 1.415497 1.463386 1.532107 1.530100 1.517914 1.532238 1.615667 1.470250 1.648796 1.706242 1.580674 2.090384 1.521492 1.896523 1.290690 1.703971 2.120945 1.559582 1.662949 1.605961 1.890697 1.585496 1.729879 1.606820 1.934467 2.032087 1.637558 2.060840 1.925681 2.179968 2.056724 2.398912 2.324666 1.980829 2.187560 2.286265 2.100835 2.040069 2.399337 2.202764 2.234196 2.347817 2.202458 2.300137 2.374097 2.058681 2.387825 1.745393 1.570033 2.145567 1.776793 1.703762 1.497363 1.462483 1.853947 1.805523 1.647882 1.724475 1.547778 1.884726 1.981069 1.520855 1.838208 1.627030 1.644721 1.823774 1.642798 1.726987 1.891880 1.453173 1.812089 1.481216 1.590908 1.921437 1.766783 1.779148 1.965959 2.083882 2.008759 1.925773 1.734752 1.674448 1.724365 1.861663 1.638486 1.525860 2.126511 2.066642 1.622496 1.861744 2.201903 1.970186 2.081446 1.981537 2.024545 1.972057 1.747949 1.790968 1.919779 1.990129 2.005216 2.245422 1.787601 2.346013 2.206727 2.005319 2.143848 1.957421 2.180204 2.124853 2.046618 2.091280 2.378534 2.249861 2.991504 2.400596 2.150516 2.164704 2.592068 2.095272 2.262311 2.189333 2.197850 2.210899 2.117018 2.265254 2.385349 2.350297 2.238542 2.341359 2.496114 2.348008 2.674387 2.524561 2.319399 2.428969 2.668800 2.466839 2.760584 2.699402 2.916026 2.805040 2.619868 2.655309 2.667909 2.713041 2.680143 2.856923 2.709879 2.895280 2.881714 2.980807 2.849993 2.964655 2.821114 2.882295 2.882982 2.924719 2.907136 2.859605 2.894158 2.823178 2.897820 2.959768 2.703010 2.902711 2.803702 2.905312 2.956182 2.884235 2.860096 3.013575 2.840622 2.767216 2.883818 2.773665 2.835261 2.962643 2.950517 2.990620 2.786476 3.179385 2.868605 3.045298 3.303494 3.167476 4.010127 4.002821 4.139275 4.352145 5.066614 4.791024 5.060019 5.149447 5.077616 4.979012 4.845612 57.416995 57.409580 57.413272 57.396486 57.408701 57.408512 57.387596 57.395436 57.380015 57.390257 57.378640 80.106299 80.055389 80.068113 80.059485 105.853132 105.849021 105.848246 105.846326 105.844847 105.842648 105.845681 105.842733 1.243688582198D+03 PT11532.100S Wed Nov 1 06:11:57 2017 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 O O O O O O O N N N N 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 -0.452084 -0.482130 -0.419053 -0.436973 -0.272269 -0.151383 -0.383221 -0.158654 -0.402777 -0.091854 0.073177 -0.076839 -0.081661 -0.188098 -0.119977 -0.151272 -0.104893 -0.551616 -0.478824 0.293630 0.051884 -0.818989 0.133839 0.234151 0.244282 0.248346 0.287189 0.271956 0.266311 0.306696 0.317339 0.251330 0.255984 0.375781 0.366051 0.338823 0.346375 0.263042 0.260463 0.242086 0.393830 0.00000 -18.78085 -18.77144 -18.75702 -14.18094 -14.09755 -14.08113 -14.04688 -10.05774 -10.03785 -10.02306 -9.98617 -9.98483 -9.97918 -9.97608 -9.97404 -9.97039 -9.93381 -9.91349 -1.06654 -1.04117 -1.00090 -0.97317 -0.96681 -0.96646 -0.96402 -0.94875 -0.94362 -0.92215 -0.86691 -0.75337 -0.74144 -0.72030 -0.69384 -0.67210 -0.63962 -0.61169 -0.58475 -0.55852 -0.55482 -0.55063 -0.51833 -0.50055 -0.49790 -0.48811 -0.48307 -0.47799 -0.46548 -0.46147 -0.45368 -0.44542 -0.43741 -0.43386 -0.42415 -0.42290 -0.41315 -0.41217 -0.40622 -0.39852 -0.39366 -0.38629 -0.37738 -0.36733 -0.36227 -0.35961 -0.35644 -0.34897 -0.33792 -0.33225 -0.32174 -0.31658 -0.30754 -0.29638 -0.29507 -0.29377 -0.28257 -0.27300 -0.26674 -0.25066 -0.24729 -0.23818 -0.23384 -0.22819 -0.22463 -0.14647 -0.10408 -0.06316 -0.05251 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1.06132 1.08453 1.08926 1.11750 1.12112 1.14948 1.17772 1.19963 1.21785 1.23243 1.26695 1.28849 1.29259 1.31197 1.32857 1.37520 1.45858 1.48833 1.51649 1.55902 1.60917 1.62480 1.68135 1.70315 1.75237 1.76034 1.80470 22.32877 22.40756 22.42942 22.47504 22.50816 22.56141 22.60716 22.61762 22.63117 22.63981 22.66691 31.09367 31.48389 31.48775 31.50199 41.43654 41.46863 41.47452 41.49571 41.51035 41.51464 41.53111 41.56309 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 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-0.298065 -0.201185 -0.373768 -0.190066 -0.386614 -0.105377 0.034650 -0.070709 -0.117272 -0.165447 -0.108883 -0.128347 -0.111755 -0.557789 -0.448309 0.245997 0.085929 -0.795651 0.158066 0.265723 0.222152 0.262386 0.295344 0.263103 0.268838 0.321984 0.340861 0.262622 0.267759 0.389009 0.367945 0.343990 0.358141 0.254142 0.264899 0.241764 0.395600 0.00000 -1.20617057e+00 -2.55521150e-01 1.00907485e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0658 -0.6495 2.5648 4.0496 -161.3462 -149.7321 -132.8617 15.5320 -1.7324 -10.5991 -13.3662 -1.7521 15.1183 15.5320 -1.7324 -10.5991 -239.5749 54.9600 39.1934 -14.0249 102.0378 16.9338 -30.6395 30.9942 3.8560 8.2146 -9494.9792 -2088.2328 -1039.8283 756.4406 -199.2339 174.9906 -335.1573 -60.1642 -340.6885 -2103.2138 -1510.6770 -515.7828 -202.5215 -1.0366 18.3833 0 -1249.1966859 8.586E-9 3.124E-5 -9.9374472,-1.302644,11.2400911,11.5476444,-1.2879931,-7.8801836 C01 [X(C11H18N4O8)] -1.2061706 -0.2555211 1.0090748 @ 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-0.000010359 0.000008796 0.000007938 -0.000016466 -0.000001604 -0.000011166 -0.000001822 0.000003968 -0.000002712 0.000025262 -0.000012367 0.000012525 -0.000013833 -0.000005926 0.000017945 0.000011660 -0.000021647 -0.000010878 0.000015484 -0.000002839 0.000010896 0.000000438 -0.000005421 -0.000001067 -0.000002405 0.000016144 -0.000004338 -0.000015736 -0.000014707 0.000032578 -0.000027085 0.000013839 -0.000010759 0.000016756 -0.000015869 0.000009807 -0.000009168 0.000020418 0.000004015 -0.000011861 0.000005666 -0.000003840 0.000012713 316.13969999999983 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000195944 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H18N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.13969999999983 0 1 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16487.inp" -scrdir="/scratch/" chk=000195944-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195944 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 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000075 0.085350 0.022097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.0839641199 266 624 266 88 88 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 0 316.13969999999983 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674691 0.000000 2.891323 4.858327 0.000000 4.039595 3.211260 6.548665 0.000000 5.211464 4.607295 4.748064 6.167805 0.000000 5.097765 7.448986 3.483450 8.431589 5.063412 0.000000 7.435407 9.293335 5.112269 10.793989 6.366682 2.666624 0.000000 7.085011 8.053081 4.523168 10.103966 5.125731 3.558413 2.317238 0.000000 3.756338 2.835813 3.302834 5.206561 2.325900 5.228080 6.713986 5.326380 0.000000 5.316347 3.061360 6.967476 2.702574 4.719905 8.511233 10.535568 9.477077 4.414820 0.000000 5.917226 3.078107 7.117422 3.789859 4.429319 8.743880 10.523330 9.222416 4.171652 1.261854 0.000000 6.755014 3.605620 7.599048 4.888056 4.643849 9.277685 10.821966 9.313505 4.443508 2.442259 1.187264 0.000000 2.478296 3.103630 2.525050 4.686731 2.837644 4.366157 6.322881 5.426741 1.478841 4.556150 4.718242 5.299751 0.000000 1.463179 2.422830 2.780594 3.823727 4.264098 5.358486 7.441015 6.645897 2.468651 4.464598 4.819567 5.518743 1.557420 0.000000 2.399157 1.483773 4.317799 2.461432 4.759614 6.747985 8.881782 7.993518 3.130124 3.305962 3.810192 4.633936 2.653147 1.544871 0.000000 2.818830 4.540780 1.482951 5.995339 3.470602 2.949831 4.915950 4.319640 2.561296 6.074221 6.246402 6.779510 1.560772 2.541258 3.970099 0.000000 3.019992 2.532786 5.280399 1.473521 4.804546 7.040024 9.354979 8.652980 3.879236 2.490989 3.424010 4.503206 3.259288 2.629182 1.547149 4.587089 0.000000 4.345273 5.537428 2.486060 7.205720 3.056341 2.456911 3.809431 2.962318 2.959050 6.810258 6.787629 7.145728 2.592761 3.917263 5.229979 1.537288 5.746404 0.000000 4.140907 2.979519 5.862443 2.458341 3.951423 7.151548 9.316761 8.485891 3.714025 1.510847 2.398467 3.512448 3.448582 3.482238 2.640965 4.863723 1.552673 5.674443 0.000000 4.926867 3.713099 4.397060 5.851971 1.274604 5.552606 6.795151 5.280305 1.391148 4.437401 3.975725 4.056318 2.502702 3.724062 4.158380 3.397946 4.542561 3.239919 3.882170 0.000000 5.155261 6.937247 3.098567 8.361331 4.318545 1.263553 2.441208 2.476423 4.453747 8.152425 8.211152 8.607535 3.905874 5.072827 6.472581 2.531627 6.917703 1.503188 6.915523 4.689859 0.000000 6.166893 4.131958 5.544431 6.610135 2.461034 6.893985 7.796591 5.975814 2.464964 4.816528 3.977819 3.605500 3.852358 4.821837 5.008600 4.764042 5.484862 4.497089 4.722070 1.522040 5.908436 0.000000 6.573995 8.067279 4.159136 9.780009 5.170887 2.414162 1.380791 1.245027 5.420363 9.382357 9.291581 9.535991 5.184217 6.372977 7.780670 3.877479 8.326307 2.616567 8.242796 5.489933 1.556245 6.448524 0.000000 2.820081 3.493502 3.388612 4.408291 2.498025 4.412562 6.540016 5.835390 2.105784 4.115427 4.424552 5.134850 1.107788 2.214376 2.899922 2.130540 2.935740 2.918050 2.821589 2.604567 4.115120 4.057798 5.482620 0.000000 2.118689 2.532493 2.568430 4.553658 4.774391 5.698195 7.518825 6.551268 2.627513 5.153556 5.327271 5.857182 2.165691 1.111338 2.134427 2.849857 3.529942 4.132868 4.384070 4.009789 5.279513 4.890335 6.411688 3.099288 0.000000 2.507143 2.132755 4.725502 2.451156 5.847037 7.367241 9.546407 8.751024 4.100555 4.021270 4.612444 5.434223 3.542634 2.128662 1.107982 4.654995 2.123008 6.034423 3.500384 5.217066 7.181836 6.009681 8.499366 3.864305 2.429803 0.000000 2.613253 5.090826 2.036287 5.952931 4.033046 2.558423 4.961306 4.866127 3.451251 6.320560 6.684884 7.357881 2.165452 2.877571 4.231373 1.102921 4.587907 2.167611 4.958944 4.200601 2.646494 5.655061 4.163193 2.312273 3.414618 4.821571 0.000000 2.555993 3.426672 5.045061 2.066514 5.009974 6.473314 8.936204 8.504936 4.251349 3.411248 4.392053 5.484001 3.271069 2.693869 2.147762 4.319216 1.105548 5.546618 2.180999 4.949986 6.538129 6.098242 8.026149 2.814618 3.724402 2.543555 4.063267 0.000000 4.919260 5.555333 2.727414 7.658033 3.190735 3.314824 4.001582 2.509922 2.848196 7.076756 6.870499 7.057753 2.988939 4.246790 5.517294 2.206811 6.224642 1.105217 6.116145 3.071375 2.147226 4.036267 2.649217 3.535008 4.216291 6.323422 3.094872 6.192079 0.000000 4.722839 5.544405 3.428689 7.031207 2.192920 2.926872 4.285270 3.438435 2.913149 6.322004 6.273282 6.624989 2.689211 4.201632 5.294037 2.165476 5.558837 1.114809 5.204305 2.757198 2.133196 4.073006 3.150560 2.631944 4.613800 6.220648 2.614539 5.396420 1.761008 0.000000 3.933802 2.204269 3.665012 5.057106 3.207161 6.080905 7.504793 6.005257 1.026712 4.336757 3.990665 4.161009 2.140920 2.498378 2.882600 3.277437 3.904601 3.828036 3.907875 2.071439 5.297238 2.579524 6.194116 2.880172 2.346971 3.739251 4.180455 4.463919 3.569326 3.907311 0.000000 4.079365 2.999921 5.265015 3.428342 2.849760 6.390964 8.407389 7.482531 2.860834 2.169929 2.539563 3.423819 2.751323 3.241379 2.837692 4.141863 2.229253 4.753296 1.102282 2.847981 6.039243 3.812202 7.294989 2.072860 4.103967 3.877203 4.363640 2.691829 5.151817 4.207388 3.249696 0.000000 4.665482 4.060421 6.514489 2.798456 4.410289 7.358574 9.613641 8.982394 4.590381 2.098217 3.107834 4.227276 4.156856 4.280318 3.540057 5.408392 2.171939 6.158473 1.103018 4.619270 7.264783 5.528079 8.635673 3.319034 5.275856 4.286407 5.312919 2.383843 6.730721 5.586363 4.915566 1.795795 0.000000 0.994171 4.338726 2.228115 5.020188 5.521957 4.605240 6.836881 6.594536 4.015081 6.217632 6.726888 7.485661 2.755905 1.992887 3.227733 2.564101 3.994044 4.074498 5.036230 5.232034 4.695994 6.479576 6.045478 3.285748 2.252093 3.285458 2.346965 3.524547 4.622415 4.662929 4.223792 4.844019 5.567231 0.000000 4.345804 0.988812 5.745708 3.064585 5.474816 8.409592 10.275254 9.015496 3.794467 3.067952 3.099447 3.590571 4.074771 3.250107 2.034296 5.502628 2.858913 6.525710 3.364926 4.576762 7.920411 4.807482 9.049048 4.402020 3.292087 2.286735 6.008837 3.851962 6.525892 6.521649 3.092527 3.630956 4.394828 5.051224 0.000000 3.573769 4.802473 0.991439 6.932467 4.756532 4.063360 5.252706 4.263685 3.126507 7.129007 7.113171 7.449739 2.808295 3.112290 4.558711 2.039601 5.680118 2.646185 6.177114 4.209279 3.404405 5.143205 4.174877 3.807705 2.613692 4.994279 2.874760 5.619598 2.464526 3.609240 3.337023 5.517145 6.937089 3.001100 5.676441 0.000000 4.842545 3.235987 7.148351 0.997526 6.207842 9.030946 11.303535 10.463427 5.370975 2.072636 3.132084 4.201123 5.102752 4.389630 2.930049 6.527468 2.007213 7.621448 2.404067 5.850404 8.863429 6.414755 10.228941 4.799431 5.056209 3.067279 6.591766 2.831653 7.992673 7.356014 5.154629 3.422631 2.781306 5.815474 2.920045 7.438074 0.000000 6.204973 3.554639 5.982228 6.085108 3.200214 7.681544 8.761982 6.972360 2.767196 4.194486 3.216404 2.697155 4.133659 4.792297 4.657845 5.288502 5.140960 5.293942 4.402335 2.183741 6.761270 1.105505 7.408051 4.346516 4.834951 5.597805 6.149365 5.917296 4.889731 4.920148 2.532631 3.684702 5.293909 6.629145 4.060589 5.589973 5.773246 0.000000 7.018046 5.051232 6.394448 7.252264 2.575685 7.292661 8.048633 6.243412 3.378365 5.188177 4.289289 3.808239 4.640906 5.735368 5.879010 5.475880 6.146149 5.001151 5.159420 2.148429 6.309603 1.099352 6.748239 4.647707 5.906782 6.919596 6.291606 6.730353 4.584616 4.386368 3.635066 4.226567 5.816804 7.353999 5.681342 6.038647 6.985644 1.792887 0.000000 6.500142 4.590068 5.443280 7.359056 3.167794 6.956994 7.561969 5.548919 2.780414 5.765043 4.921233 4.480734 4.223491 5.146145 5.515100 4.899318 6.221695 4.514855 5.642962 2.174348 5.860392 1.105256 6.191047 4.655260 4.991131 6.435371 5.900954 6.808916 3.810674 4.300836 2.753757 4.740493 6.501624 6.669506 5.267259 4.868500 7.218163 1.788499 1.792737 0.000000 7.050876 9.237141 4.982894 10.461701 6.448523 2.065391 1.004996 3.108774 6.789611 10.383148 10.490531 10.895203 6.187938 7.235140 8.672821 4.735047 9.050508 3.834575 9.080855 6.951037 2.338709 8.095117 1.946785 6.316832 7.411454 9.294928 4.560187 8.526979 4.280750 4.294959 7.614785 8.238328 9.298607 6.451736 10.213497 5.309498 11.029999 9.013361 8.377860 7.969893 0.000000 C11H18N4O8 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 0 316.13969999999983 AuxInfo=1/0/N:22,18,19,20,16,21,17,13,15,14,23,12,10,9,11,5,3,6,4,2,1,7,8/CRV:4.3,6.3,11.3,12.1,13.2,15.2,16.1,18.1,23.1/rA:41OOOOO1O1OO1NN2N2N1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s9;s1s13;s2s14;s3s13;s4s15;s16;s10s17;s5s9;s6s18;s20;s7s8s21;s13;s14;s15;s16;s17;s18;s18;s9;s19;s19;s1;s2;s3;s4;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412623 0.1334698 0.1145058 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= 15225 NPrTT= 78352 LenC2= 12954 LenP2D= 40683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.77D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1248.64447299470 -1248.51092888073 0.133544113978 -1246.80677012411 1.704158756621 -1248.63632722086 -1.829557096753 -1248.99283752436 -0.356510303505 -1248.81206722785 0.180770296517 -1249.03661277454 -0.224545546692 -1249.16684605835 -0.130233283809 -1249.18737281614 -0.020526757788 -1249.19563919736 -0.008266381223 -1249.19638993040 -0.000750733045 -1249.19651325231 -0.000123321908 -1249.19654403163 -0.000030779321 -1249.19656450296 -0.000020471326 -1249.19658733811 -0.000022835151 -1249.19659867041 -0.000011332299 -1249.19659632631 0.000002344099 -1249.19659938599 -0.000003059686 -1249.19659935317 0.000000032827 -1249.19659961784 -0.000000264672 -1249.19659970004 -0.000000082204 -1249.19659970504 -0.000000004993 -1249.19659970511 -0.000000000072 -1249.19659970516 -0.000000000054 -1249.19659970515 0.000000000010 -1249.19659971 25 1.243689027385e+03 -7.120930519125e+03 2.530960927914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062449. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.94D+02 8.87D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 6.03D+02 5.17D+00. 123 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.30D+00 1.15D-01. 123 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.69D-03 4.17D-03. 94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.29D-07 3.84D-05. 12 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.36D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.84D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.878 10.824 191.291 9.569 21.676 136.269 264.557 24.482 427.144 25.566 102.868 296.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4566.100S Wed Nov 1 06:31:07 2017 -18.82766 -18.81475 -18.79979 -18.79680 -18.79169 -18.78085 -18.77145 -18.75701 -14.18094 -14.09754 -14.08112 -14.04683 -10.05774 -10.03785 -10.02304 -9.98617 -9.98483 -9.97918 -9.97609 -9.97403 -9.97039 -9.93381 -9.91349 -1.06654 -1.04117 -1.00090 -0.97316 -0.96680 -0.96645 -0.96402 -0.94875 -0.94363 -0.92215 -0.86690 -0.75337 -0.74144 -0.72029 -0.69384 -0.67209 -0.63962 -0.61169 -0.58474 -0.55852 -0.55481 -0.55063 -0.51832 -0.50054 -0.49790 -0.48811 -0.48307 -0.47798 -0.46547 -0.46147 -0.45369 -0.44541 -0.43741 -0.43386 -0.42415 -0.42290 -0.41315 -0.41217 -0.40622 -0.39852 -0.39366 -0.38629 -0.37738 -0.36733 -0.36227 -0.35961 -0.35644 -0.34897 -0.33792 -0.33224 -0.32173 -0.31658 -0.30754 -0.29638 -0.29507 -0.29376 -0.28256 -0.27300 -0.26674 -0.25066 -0.24729 -0.23818 -0.23383 -0.22820 -0.22463 -0.14647 -0.10408 -0.06316 -0.05250 -0.02263 -0.00918 0.00732 0.01903 0.03762 0.04721 0.06175 0.06648 0.07622 0.07801 0.08056 0.09266 0.10053 0.10513 0.11156 0.11468 0.11548 0.11930 0.12138 0.13321 0.13701 0.14544 0.14906 0.15611 0.16095 0.16333 0.16802 0.17543 0.17818 0.18725 0.19985 0.20615 0.21056 0.21553 0.21814 0.22800 0.23186 0.23800 0.25480 0.26130 0.27466 0.27806 0.28600 0.29996 0.30985 0.31014 0.31870 0.32404 0.33278 0.33669 0.34281 0.34878 0.35706 0.36559 0.37256 0.37763 0.38370 0.39234 0.39848 0.40996 0.41556 0.42240 0.42713 0.43407 0.43963 0.44683 0.45889 0.47727 0.48240 0.48686 0.49315 0.50685 0.51244 0.52289 0.53243 0.53983 0.56033 0.57080 0.58208 0.59036 0.59448 0.59906 0.60695 0.61400 0.62115 0.62342 0.63993 0.65780 0.66360 0.67870 0.69742 0.71719 0.72814 0.74607 0.76249 0.76728 0.77797 0.78929 0.79427 0.80346 0.81195 0.82080 0.83316 0.83764 0.84344 0.85073 0.85713 0.87163 0.88681 0.90358 0.91410 0.92775 0.93684 0.94398 0.95374 0.96537 0.97381 0.99391 1.00180 1.01312 1.02860 1.03544 1.04266 1.05773 1.06133 1.08454 1.08925 1.11751 1.12113 1.14948 1.17774 1.19963 1.21785 1.23245 1.26696 1.28849 1.29260 1.31198 1.32857 1.37521 1.45859 1.48835 1.51649 1.55901 1.60919 1.62480 1.68136 1.70314 1.75237 1.76034 1.80472 22.32877 22.40757 22.42942 22.47504 22.50816 22.56141 22.60716 22.61762 22.63117 22.63982 22.66692 31.09367 31.48390 31.48778 31.50200 41.43654 41.46863 41.47452 41.49571 41.51034 41.51464 41.53111 41.56309 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 O O O O O O O N N N N 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 -0.446556 -0.502688 -0.451272 -0.451149 -0.298112 -0.201184 -0.373746 -0.190081 -0.386583 -0.105373 0.034604 -0.070678 -0.117555 -0.165300 -0.108843 -0.128326 -0.111948 -0.557679 -0.448116 0.246205 0.085871 -0.795744 0.158109 0.265753 0.222145 0.262416 0.295332 0.263106 0.268787 0.321973 0.340815 0.262590 0.267724 0.389000 0.367933 0.343982 0.358146 0.254156 0.264901 0.241770 0.395610 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 23 O O O O O O O O N N N N C C C C C C C C C C C -0.057556 -0.134755 -0.107290 -0.093002 -0.298112 -0.201184 0.021864 -0.190081 -0.045768 -0.105373 0.034604 -0.070678 0.148198 0.056846 0.153573 0.167006 0.151158 0.033081 0.082198 0.246205 0.085871 -0.034917 0.158109 0.00000 1.19005236e+00 -2.06168270e-01 1.03895979e+00 1.92877642e+02 1.08240830e+01 1.91290948e+02 9.56911460e+00 2.16757656e+01 1.36269320e+02 -59.9498 -14.3441 -5.0032 -4.7268 -0.0005 -0.0002 0.0005 16.3204 22.8369 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 -59.8034 16.1838 22.7711 29.2036 37.8625 44.8048 50.4585 62.4354 71.8661 85.5241 92.6660 107.5718 112.9441 132.7795 158.6109 179.8698 180.7082 200.3428 234.3842 237.8295 257.4283 266.4591 270.3713 288.9476 301.2525 320.5558 362.4150 368.1362 385.7321 402.6864 417.1779 452.9085 458.1093 477.3416 492.6940 520.0778 538.1318 565.9956 576.4623 586.1073 590.7612 600.3970 622.4496 643.8931 685.4564 700.4275 720.4539 728.2601 762.8787 809.5611 838.2479 853.3196 890.3365 899.6083 914.9818 963.3783 973.9857 977.0781 1011.1909 1023.6226 1029.5825 1039.7714 1047.9543 1077.0306 1089.9993 1092.6004 1121.7764 1142.1655 1167.1121 1195.3015 1204.3275 1207.0088 1219.7095 1241.8487 1246.8601 1257.0944 1282.9922 1288.9491 1291.7104 1317.4147 1331.5098 1340.6922 1363.2821 1365.4448 1370.0516 1371.5097 1378.8062 1383.3912 1390.4917 1397.8538 1430.0027 1444.0726 1452.3430 1465.3261 1492.7210 1600.6312 1607.8316 1684.7442 2056.8895 2918.9378 2965.7929 2992.4172 3000.5095 3015.9449 3027.7403 3041.6279 3045.8894 3071.0278 3077.4663 3099.8386 3136.4616 3359.2073 3447.4100 3478.2350 3514.9373 3550.1687 3589.2029 1.1012 9.6808 9.8053 7.5330 7.1421 7.7669 7.4226 5.5048 6.8584 5.6044 6.2409 7.2845 3.9537 5.9515 4.9338 7.3372 7.3954 5.7704 5.2434 4.9803 4.8506 4.7236 4.3088 3.7058 1.3801 3.5925 4.7784 1.1454 5.0116 4.0895 3.4817 2.9653 1.8885 3.0844 2.8910 6.3869 3.7778 1.7247 1.9576 5.5731 1.8867 2.5868 4.4339 2.8012 2.4907 4.3530 1.3158 4.7085 4.2026 4.9689 4.4841 5.0562 3.0166 2.4878 3.7594 3.6980 1.8049 3.2470 2.8112 3.4681 3.9980 1.6990 3.1009 2.4033 2.2273 2.0665 1.7402 3.0767 1.6733 1.1519 1.3558 1.3481 1.3480 1.2853 1.4424 1.4526 1.7044 2.1641 3.0945 1.3060 1.3944 1.3399 1.4203 1.3636 1.3447 1.3487 1.2897 1.2560 1.1461 1.6444 1.1310 1.1656 1.0816 1.0554 1.5291 6.0803 6.1806 9.1801 13.5074 1.0696 1.0826 1.0382 1.0836 1.0855 1.0623 1.0810 1.0877 1.0864 1.0979 1.1073 1.0985 1.0635 1.0656 1.0776 1.0658 1.0660 1.0666 0.0023 0.0015 0.0030 0.0038 0.0060 0.0092 0.0111 0.0126 0.0209 0.0242 0.0316 0.0497 0.0297 0.0618 0.0731 0.1399 0.1423 0.1365 0.1697 0.1660 0.1894 0.1976 0.1856 0.1823 0.0738 0.2175 0.3698 0.0915 0.4393 0.3907 0.3570 0.3584 0.2335 0.4141 0.4135 1.0178 0.6446 0.3255 0.3833 1.1280 0.3880 0.5494 1.0122 0.6843 0.6895 1.2583 0.4024 1.4713 1.4410 1.9187 1.8564 2.1692 1.4089 1.1862 1.8543 2.0222 1.0088 1.8264 1.6936 2.1411 2.4970 1.0822 2.0064 1.6426 1.5591 1.4535 1.2902 2.3648 1.3429 0.9697 1.1586 1.1572 1.1815 1.1679 1.3212 1.3525 1.6530 2.1183 3.0421 1.3355 1.4566 1.4190 1.5552 1.4979 1.4871 1.4947 1.4445 1.4163 1.3056 1.8931 1.3627 1.4321 1.3442 1.3352 2.0075 9.1782 9.4138 15.3520 33.6701 5.3695 5.6106 5.4773 5.7480 5.8174 5.7374 5.8924 5.9453 6.0371 6.1264 6.2691 6.3670 7.0704 7.4613 7.6810 7.7579 7.9161 8.0952 0.0901 1.0943 0.3642 0.8753 0.7413 3.4857 3.6847 7.3467 2.5540 2.5423 1.9319 11.9639 10.4842 2.2182 3.8223 27.8917 3.9024 0.5683 1.6713 13.5952 22.1455 0.5111 47.9623 36.5113 150.5971 6.3685 7.2982 140.2783 25.7828 2.9825 1.0804 80.0467 21.4872 17.4934 13.6239 3.4313 28.0928 78.0249 82.6606 12.2957 86.4987 41.4060 12.9827 34.0923 39.8821 6.8345 97.4276 29.0085 11.1520 24.9298 14.3980 14.0782 16.2284 17.3048 13.6497 78.1514 21.8833 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