Gaussian 09 GINC-KIMIK2025 CBGUSER 000241550 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1133999999999 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20706.inp" -scrdir="/scratch/" chk=000241550.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 000241550 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 17 17 17 10 11 14 33 15 34 16 9 16 19 10 12 20 11 13 21 10 11 18 14 22 23 15 24 25 26 27 28 29 17 30 31 32 1.2285 1.2201 1.4305 0.9789 1.4284 0.992 1.2263 1.4728 1.3976 1.0299 1.3734 1.4806 1.0318 1.3904 1.4841 1.0285 1.5504 1.5516 1.1307 1.5375 1.1183 1.1155 1.5418 1.1138 1.1152 1.1039 1.1089 1.107 1.1048 1.4958 1.0998 1.1043 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 9 9 16 10 10 12 11 11 13 6 6 6 10 10 11 1 1 7 2 2 8 7 7 7 14 14 22 8 8 8 15 15 24 3 3 3 12 12 26 4 4 4 13 13 28 5 5 6 16 16 16 30 30 31 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 33 34 16 19 19 12 20 20 13 21 21 10 11 18 11 18 18 7 9 9 8 9 9 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 17 17 30 31 32 31 32 32 110.8152 110.3264 121.2853 115.0806 122.2575 121.0427 121.692 117.2639 118.7099 118.7869 113.4633 112.4035 107.3475 109.9382 110.2547 107.6577 109.2147 122.5168 120.8186 116.5626 123.7503 120.4952 115.5621 111.4275 109.7168 108.9628 109.9364 109.5923 107.1007 111.5784 107.5642 109.6435 110.2835 110.0652 107.5937 110.7302 110.0248 102.6485 112.6445 110.9582 109.3776 110.6115 103.4732 110.0708 110.9747 111.7597 109.6433 120.0207 124.4706 115.4643 112.6946 110.0817 112.4626 106.9182 107.514 106.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 16 16 16 19 19 19 9 9 19 19 12 12 20 20 10 10 10 20 20 20 13 13 21 21 11 11 11 21 21 21 6 6 11 11 18 18 6 6 10 10 18 18 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 15 15 15 9 9 9 9 9 9 16 16 16 16 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 26 27 13 28 29 10 11 18 10 11 18 5 17 5 17 1 9 1 9 14 22 23 14 22 23 2 9 2 9 15 24 25 15 24 25 1 7 1 7 1 7 2 8 2 8 2 8 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 -70.7931 54.383 170.7242 77.7024 -163.392 -46.2908 83.6865 -154.9091 -36.2178 -109.4196 11.9848 130.6761 -11.1667 171.151 -177.1114 5.2063 -2.1335 -178.485 177.422 1.0705 107.016 -14.973 -131.937 -72.5586 165.4525 48.4885 -18.0603 166.9704 -163.0379 21.9928 -78.3419 160.58 43.8606 68.4071 -52.6711 -169.3905 125.5188 -58.0636 5.7905 -177.7919 -113.2622 63.1554 4.5462 179.6923 127.2896 -57.5643 -114.6107 60.5354 84.6495 -39.0337 -162.0422 -153.4886 82.8282 -40.1803 -36.0291 -159.7123 77.2792 -58.7646 -173.0179 64.2536 60.7167 -53.5366 -176.2651 179.2759 65.0226 -57.706 -118.8434 0.414 119.4293 58.7224 177.9798 -63.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8288 LenP2D= 26580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.16D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00137 0.00283 0.00311 0.00362 0.00541 0.00591 0.01094 0.01193 0.01330 0.01441 0.01565 0.02110 0.02449 0.02948 0.03532 0.03844 0.04282 0.04426 0.04555 0.04803 0.05273 0.05325 0.05704 0.05833 0.05965 0.06105 0.06304 0.06745 0.07149 0.07841 0.08143 0.09053 0.09339 0.11570 0.11738 0.12532 0.12867 0.13779 0.14296 0.14604 0.15006 0.15779 0.15982 0.16118 0.16313 0.16497 0.19139 0.20241 0.21634 0.21840 0.22003 0.22392 0.22930 0.22959 0.24059 0.24564 0.25882 0.26133 0.26858 0.27888 0.28277 0.28981 0.30021 0.30853 0.31828 0.31999 0.32088 0.32213 0.32721 0.32795 0.32921 0.33160 0.33208 0.33307 0.33475 0.33694 0.33807 0.35114 0.35720 0.38298 0.39353 0.41173 0.42844 0.42984 0.43303 0.45586 0.46802 0.50165 0.50531 0.51596 0.68836 0.76147 0.91237 0.94714 1.16479 RFO step: Lambda=-1.15211866D-07. 1 2 3 0.00223968 0.00000269 0.00000000 0.00000187 0.00000028 0.00000028 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 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 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 2.41303 2.40810 2.77442 1.87273 2.75904 1.89082 2.42786 2.77492 2.58928 1.95404 2.57779 2.79071 1.97795 2.57972 2.79362 1.93403 2.97666 2.93865 2.09768 2.91480 2.08800 2.08640 2.93231 2.08519 2.08461 2.09606 2.08308 2.08542 2.09623 2.86896 2.08313 2.08461 2.08612 1.90359 1.90291 2.17391 1.95468 2.13952 2.12334 2.04029 2.11760 2.12748 2.05434 2.01316 1.99967 1.83988 1.90420 1.93267 1.86292 1.92484 2.15420 2.14129 1.98728 2.16920 2.09622 2.01776 1.96293 1.89460 1.88526 1.90744 1.90530 1.90764 1.91278 1.88227 1.90192 1.92170 1.93557 1.90870 1.96286 1.94772 1.82754 1.91583 1.90951 1.89733 1.93842 1.85902 1.94898 1.91076 1.90813 1.89736 2.12400 2.12250 2.03668 1.97460 1.90805 1.90096 1.90690 1.90072 1.86969 -1.09676 1.06518 3.11464 1.35089 -2.85298 -0.78400 1.32491 -2.82899 -0.76198 -1.99888 0.13041 2.19742 -0.17194 2.97510 -3.11280 0.03423 -0.04889 3.12283 -3.12413 0.04759 1.57542 -0.53737 -2.60400 -1.63545 2.53494 0.46832 -0.29092 2.84777 -2.97307 0.16561 -1.38900 2.80218 0.73192 1.30320 -0.78881 -2.85907 2.17055 -1.00092 0.09265 -3.07882 -2.00284 1.10888 -0.10757 3.03681 2.06442 -1.07439 -2.16070 0.98367 1.19342 -0.98611 -3.06670 -2.98434 1.11930 -0.96129 -0.89877 -3.07830 1.12429 -0.92582 -2.97384 1.23260 1.14188 -0.90614 -2.98288 -3.02638 1.20878 -0.86796 -3.10558 -0.97631 1.06129 0.03057 2.15985 -2.08574 -0.00003 0.00001 0.00005 0.00002 -0.00004 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00006 -0.00006 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00006 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00008 0.00007 -0.00001 0.00003 -0.00001 -0.00001 0.00007 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00009 0.00004 0.00010 -0.00003 -0.00001 0.00007 0.00006 -0.00009 0.00004 0.00000 0.00002 0.00017 0.00000 -0.00004 -0.00008 -0.00008 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00011 0.00001 -0.00002 0.00012 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00011 0.00004 -0.00005 -0.00009 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00011 -0.00003 0.00014 -0.00009 0.00003 0.00006 -0.00068 -0.00068 -0.00073 0.00016 0.00015 0.00016 -0.00015 -0.00015 -0.00013 0.00021 0.00021 0.00024 -0.00002 0.00028 -0.00042 -0.00012 0.00024 0.00019 -0.00058 -0.00062 0.00171 0.00182 0.00187 0.00257 0.00268 0.00273 -0.00002 0.00007 -0.00019 -0.00010 -0.00018 -0.00022 -0.00023 -0.00002 -0.00006 -0.00007 0.00089 0.00093 0.00083 0.00087 0.00088 0.00093 -0.00031 -0.00040 -0.00015 -0.00024 -0.00028 -0.00037 0.00016 0.00009 0.00017 0.00001 -0.00006 0.00002 0.00007 0.00000 0.00008 -0.00008 -0.00009 -0.00005 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00234 0.00213 0.00227 0.00204 0.00183 0.00197 0.00000 0.00001 0.00017 0.00004 -0.00006 0.00000 0.00001 0.00017 -0.00001 0.00002 0.00003 0.00005 -0.00001 0.00002 0.00010 -0.00001 -0.00019 -0.00004 0.00002 -0.00010 0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00016 -0.00021 0.00003 0.00010 0.00011 -0.00018 0.00005 0.00002 0.00005 0.00013 -0.00014 -0.00002 0.00000 0.00011 0.00007 -0.00002 0.00005 0.00005 -0.00010 -0.00001 -0.00006 0.00007 -0.00004 0.00001 0.00007 -0.00017 0.00015 -0.00002 0.00008 -0.00004 0.00009 -0.00004 -0.00005 -0.00003 0.00013 -0.00013 0.00003 -0.00011 0.00006 0.00003 -0.00002 -0.00006 -0.00003 0.00009 -0.00003 0.00006 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00004 0.00000 0.00005 -0.00005 0.00102 0.00088 0.00087 -0.00096 -0.00090 -0.00088 0.00037 0.00041 0.00038 -0.00006 -0.00002 -0.00005 -0.00002 0.00033 0.00047 0.00082 -0.00032 -0.00041 0.00017 0.00008 0.00096 0.00120 0.00117 0.00044 0.00068 0.00065 0.00047 0.00016 -0.00006 -0.00037 -0.00021 -0.00018 -0.00016 0.00029 0.00032 0.00034 -0.00040 -0.00031 -0.00035 -0.00026 -0.00043 -0.00034 0.00029 0.00059 0.00016 0.00047 0.00031 0.00061 -0.00083 -0.00068 -0.00068 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0.00025 0.00015 0.00019 0.00018 -0.00004 0.00062 0.00005 0.00071 -0.00008 -0.00022 -0.00040 -0.00054 0.00268 0.00302 0.00304 0.00302 0.00335 0.00338 0.00045 0.00023 -0.00025 -0.00047 -0.00039 -0.00040 -0.00039 0.00027 0.00026 0.00027 0.00049 0.00062 0.00047 0.00061 0.00045 0.00058 -0.00002 0.00019 0.00001 0.00022 0.00002 0.00023 -0.00067 -0.00059 -0.00051 -0.00095 -0.00087 -0.00080 -0.00092 -0.00084 -0.00077 0.00003 0.00005 -0.00001 0.00004 0.00006 0.00000 -0.00003 -0.00001 -0.00007 0.00263 0.00239 0.00246 0.00198 0.00173 0.00180 2.41301 2.40812 2.77453 1.87277 2.75897 1.89083 2.42790 2.77507 2.58923 1.95405 2.57779 2.79074 1.97792 2.57971 2.79369 1.93401 2.97655 2.93869 2.09769 2.91472 2.08800 2.08639 2.93230 2.08518 2.08463 2.09611 2.08309 2.08542 2.09623 2.86891 2.08315 2.08462 2.08610 1.90368 1.90279 2.17380 1.95469 2.13960 2.12352 2.04018 2.11755 2.12755 2.05439 2.01331 1.99969 1.83986 1.90416 1.93270 1.86291 1.92485 2.15424 2.14135 1.98719 2.16916 2.09619 2.01783 1.96290 1.89450 1.88534 1.90725 1.90556 1.90763 1.91284 1.88225 1.90197 1.92169 1.93552 1.90868 1.96310 1.94764 1.82752 1.91564 1.90958 1.89732 1.93843 1.85897 1.94899 1.91082 1.90806 1.89741 2.12403 2.12241 2.03673 1.97451 1.90796 1.90114 1.90681 1.90081 1.86971 -1.09642 1.06538 3.11478 1.35009 -2.85373 -0.78472 1.32513 -2.82873 -0.76173 -1.99873 0.13060 2.19760 -0.17198 2.97571 -3.11275 0.03494 -0.04897 3.12261 -3.12454 0.04705 1.57810 -0.53436 -2.60096 -1.63243 2.53830 0.47170 -0.29047 2.84799 -2.97332 0.16514 -1.38940 2.80178 0.73152 1.30346 -0.78855 -2.85880 2.17104 -1.00029 0.09312 -3.07821 -2.00239 1.10947 -0.10759 3.03699 2.06444 -1.07417 -2.16068 0.98391 1.19276 -0.98670 -3.06721 -2.98530 1.11843 -0.96208 -0.89969 -3.07914 1.12353 -0.92579 -2.97379 1.23259 1.14192 -0.90608 -2.98288 -3.02641 1.20877 -0.86803 -3.10295 -0.97392 1.06375 0.03255 2.16158 -2.08394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000022 0.009880 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997554e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 17 17 17 10 11 14 33 15 34 16 9 16 19 10 12 20 11 13 21 10 11 18 14 22 23 15 24 25 26 27 28 29 17 30 31 32 1.2769 1.2743 1.4682 0.991 1.46 1.0006 1.2848 1.4684 1.3702 1.034 1.3641 1.4768 1.0467 1.3651 1.4783 1.0234 1.5752 1.5551 1.11 1.5424 1.1049 1.1041 1.5517 1.1034 1.1031 1.1092 1.1023 1.1036 1.1093 1.5182 1.1023 1.1031 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 9 9 16 10 10 12 11 11 13 6 6 6 10 10 11 1 1 7 2 2 8 7 7 7 14 14 22 8 8 8 15 15 24 3 3 3 12 12 26 4 4 4 13 13 28 5 5 6 16 16 16 30 30 31 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 33 34 16 19 19 12 20 20 13 21 21 10 11 18 11 18 18 7 9 9 8 9 9 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 17 17 30 31 32 31 32 32 109.0676 109.0288 124.5559 111.9951 122.5853 121.6583 116.9003 121.3293 121.8958 117.7052 115.3454 114.5724 105.4171 109.1027 110.7337 106.7377 110.2852 123.4266 122.687 113.8628 124.2862 120.1046 115.609 112.4677 108.5525 108.0174 109.2885 109.1655 109.2996 109.5942 107.8459 108.9722 110.1055 110.8999 109.3605 112.4638 111.5961 104.7105 109.7691 109.4069 108.7088 111.0632 106.5141 111.6685 109.4783 109.3277 108.7107 121.6962 121.6101 116.693 113.1364 109.3234 108.9169 109.2572 108.9035 107.1256 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 33 33 33 34 34 34 16 16 16 19 19 19 9 9 19 19 12 12 20 20 10 10 10 20 20 20 13 13 21 21 11 11 11 21 21 21 6 6 11 11 18 18 6 6 10 10 18 18 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 5 6 6 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 14 14 14 15 15 15 9 9 9 9 9 9 16 16 16 16 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 12 26 27 13 28 29 10 11 18 10 11 18 5 17 5 17 1 9 1 9 14 22 23 14 22 23 2 9 2 9 15 24 25 15 24 25 1 7 1 7 1 7 2 8 2 8 2 8 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 -62.8398 61.0301 178.4554 77.4005 -163.4636 -44.9199 75.9116 -162.0894 -43.6584 -114.5274 7.4717 125.9027 -9.8514 170.4604 -178.3503 1.9615 -2.8011 178.9249 -178.9995 2.7265 90.2648 -30.7892 -149.1982 -93.7044 145.2416 26.8326 -16.6682 163.1649 -170.3445 9.4886 -79.5841 160.5529 41.9358 74.6677 -45.1953 -163.8125 124.3632 -57.3483 5.3082 -176.4033 -114.7541 63.5344 -6.163 173.9963 118.2827 -61.558 -123.7991 56.3603 68.3781 -56.5001 -175.7091 -170.9903 64.1314 -55.0776 -51.4955 -176.3737 64.4173 -53.0458 -170.3886 70.6225 65.425 -51.9178 -170.9067 -173.3989 69.2583 -49.7306 -177.9367 -55.9383 60.8074 1.7518 123.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732126 0.000000 4.919326 7.788757 0.000000 3.147864 4.342099 7.787303 0.000000 4.517875 4.744481 4.655849 7.330659 0.000000 3.485621 2.635598 5.920839 5.755738 2.274206 0.000000 2.282387 4.714956 3.166457 5.424394 2.836604 3.003912 0.000000 2.758774 2.303701 6.973768 2.913514 5.209415 3.713189 4.303059 0.000000 2.421650 2.411938 5.433295 4.662992 2.791971 1.472755 2.488799 2.490497 0.000000 1.228497 3.521949 4.386595 4.225701 3.289852 2.512588 1.373386 2.993111 1.550365 0.000000 2.749131 1.220100 6.778039 3.770361 4.245900 2.437032 3.807955 1.390447 1.551590 2.544922 0.000000 2.807246 5.962467 2.442787 5.765702 4.108462 4.410857 1.480586 5.308707 3.880601 2.485055 5.029073 0.000000 3.769314 2.819171 8.308520 2.442898 6.616609 4.901674 5.635318 1.484070 3.859034 4.282092 2.473527 6.513467 0.000000 3.727023 6.958617 1.430506 6.440426 4.738189 5.462918 2.493834 5.929145 4.733036 3.461766 5.891474 1.537480 7.167882 0.000000 3.661623 3.426197 8.514948 1.428373 7.233595 5.381435 5.816137 2.502493 4.458384 4.482347 3.198311 6.452488 1.541759 7.262447 0.000000 4.454188 3.949541 5.598544 7.031818 1.226302 1.397590 3.220882 4.916783 2.502003 3.299285 3.729019 4.576174 6.197422 5.487425 6.745221 0.000000 5.738043 4.677093 6.760055 8.164216 2.412016 2.447143 4.545589 6.102561 3.825981 4.652198 4.796078 5.782597 7.246288 6.780638 7.733119 1.495850 0.000000 3.088025 3.105866 5.250561 5.264723 2.590556 2.140836 2.786033 2.786535 1.130692 2.178430 2.200149 4.178748 4.240224 4.694182 5.109266 2.680565 4.084781 0.000000 3.912865 2.159966 6.862618 5.735569 3.207923 1.029889 3.846407 3.831080 2.124989 3.172484 2.446819 5.172018 4.773473 6.332524 5.154596 2.133161 2.636270 2.925552 0.000000 3.208747 4.973449 3.111996 6.312257 1.955245 2.825433 1.031837 4.828551 2.657973 2.107093 4.163984 2.157890 6.234947 2.903037 6.571496 2.593951 3.890715 2.727297 3.779482 0.000000 2.247936 3.187955 6.266954 2.710487 5.212481 4.043151 3.868122 1.028520 2.638397 2.654935 2.090105 4.690293 2.115614 5.146724 2.829248 5.130432 6.450226 2.810822 4.361496 4.504752 0.000000 2.400322 5.896194 3.360579 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773925 0.000000 4.603291 7.511694 0.000000 2.853587 4.333586 6.962173 0.000000 4.584300 4.861281 4.602329 7.143338 0.000000 3.581413 2.606973 5.825241 5.624844 2.319032 0.000000 2.326024 4.689441 3.075030 5.147754 2.739828 3.006121 0.000000 2.899007 2.333959 6.523025 2.851439 5.312791 3.662528 4.333280 0.000000 2.506831 2.455606 5.132276 4.459375 2.887237 1.468424 2.465867 2.473245 0.000000 1.276920 3.535174 4.107632 3.953122 3.313350 2.561478 1.364109 3.043543 1.575179 0.000000 2.843154 1.274310 6.423932 3.683144 4.349137 2.405954 3.802921 1.365129 1.555069 2.575617 0.000000 2.849609 5.938734 2.503041 5.542678 3.923755 4.402934 1.476781 5.408913 3.871015 2.481188 5.055165 0.000000 3.813344 2.890495 7.790419 2.483531 6.727709 4.887710 5.630195 1.478319 3.854122 4.287625 2.486288 6.566451 0.000000 3.511933 6.859107 1.468160 5.814862 4.805922 5.485962 2.510189 5.838262 4.677407 3.337038 5.796124 1.542447 6.971977 0.000000 3.525654 3.493916 7.904653 1.460021 7.247513 5.382014 5.701905 2.476248 4.404506 4.371956 3.204070 6.370125 1.551712 6.849012 0.000000 4.500758 3.933326 5.621827 6.839427 1.284769 1.370190 3.178736 4.893622 2.513199 3.309416 3.716246 4.485140 6.196407 5.567252 6.711423 0.000000 5.828161 4.626914 6.954807 8.044446 2.449532 2.459923 4.574388 6.063826 3.855045 4.712697 4.776706 5.760238 7.239617 6.942035 7.747005 1.518189 0.000000 3.149785 3.198146 4.835698 4.994345 2.760593 2.110771 2.736906 2.753204 1.110046 2.172672 2.201673 4.145513 4.222292 4.658417 5.018192 2.732626 4.131273 0.000000 4.010113 2.007763 6.799173 5.655270 3.260230 1.034035 3.879347 3.700780 2.088747 3.227297 2.337778 5.210857 4.696002 6.353895 5.166032 2.114882 2.654039 2.850054 0.000000 3.233165 4.842259 3.244513 5.995545 1.754339 2.695697 1.046685 4.751537 2.526925 2.061145 4.047622 2.209943 6.140900 3.132139 6.401273 2.452994 3.833981 2.586428 3.682254 0.000000 2.529662 3.218398 5.750455 2.715492 5.235681 3.970538 3.930235 1.023447 2.568390 2.746312 2.051862 4.876349 2.127958 5.080953 2.866269 5.061464 6.384901 2.629863 4.247650 4.436747 0.000000 2.527552 5.859801 3.437516 5.008370 4.680581 4.695334 2.107150 5.365475 4.136434 2.613272 5.064528 1.104923 6.338843 2.173921 5.890996 5.002518 6.211505 4.631296 5.342290 3.010741 4.895611 0.000000 3.835110 6.595241 2.692066 6.577419 3.878439 4.747587 2.099641 6.333308 4.521857 3.311672 5.821296 1.104073 7.529129 2.171701 7.340371 4.540603 5.638363 4.785622 5.572140 2.409955 5.867157 1.801726 0.000000 4.436134 3.883947 8.046182 2.790418 7.381054 5.726135 6.229369 2.098285 4.569002 4.944668 3.344045 7.104815 1.103435 7.290275 2.191466 6.972739 8.084689 4.720182 5.630464 6.749384 2.381736 6.927645 8.119285 0.000000 4.603228 2.610436 8.615379 3.436371 7.000248 4.979763 6.260956 2.112505 4.207543 4.921519 2.679066 7.312272 1.103128 7.847443 2.201358 6.303668 7.159620 4.611662 4.584785 6.656723 2.995493 7.101750 8.207107 1.800419 0.000000 3.057692 6.494423 2.141154 4.997175 5.160971 5.498550 2.745849 5.155961 4.442061 3.130846 5.348542 2.183293 6.202103 1.109187 6.102625 5.806153 7.263443 4.379105 6.308104 3.499170 4.304857 2.537220 3.090091 6.409469 7.146558 0.000000 4.237832 7.768929 2.047566 6.340809 5.759371 6.449660 3.448076 6.742092 5.684577 4.256179 6.740557 2.173513 7.774469 1.102318 7.486527 6.515032 7.828336 5.737112 7.281384 4.089719 5.975465 2.469185 2.527928 8.076337 8.686609 1.797156 0.000000 4.559413 4.373386 8.884641 2.065304 8.343244 6.437915 6.781450 3.422539 5.489233 5.462929 4.220792 7.382231 2.183494 7.796863 1.103557 7.780982 8.769395 6.068116 6.153331 7.499639 3.800153 6.844795 8.363902 2.472175 2.595380 7.001704 8.372465 0.000000 3.463876 3.030862 8.035733 2.134985 6.962264 4.952637 5.536577 2.810396 4.229025 4.227951 3.048474 6.229916 2.185794 6.944722 1.109278 6.292371 7.190548 5.037000 4.602363 6.200157 3.367302 5.685471 7.104074 3.097250 2.471896 6.344886 7.573502 1.798257 0.000000 5.981435 4.182497 7.756073 7.924286 3.366108 2.575668 5.119866 5.967918 4.035032 5.004472 4.620638 6.329868 6.979511 7.584847 7.451273 2.198913 1.102343 4.488255 2.317444 4.539665 6.450673 6.623572 6.298451 7.892997 6.758964 7.819398 8.463118 8.412555 6.799513 0.000000 6.206267 5.461157 6.969618 8.596780 2.746122 3.200277 4.742666 6.862507 4.548732 5.110818 5.580877 5.715604 8.045077 6.973048 8.403743 2.151775 1.103125 4.883824 3.453796 3.991394 7.115649 6.159509 5.393448 8.918062 8.026167 7.446351 7.757949 9.437869 7.790162 1.798376 0.000000 6.617848 5.235480 7.360345 8.787716 2.770004 3.171169 5.264808 6.578379 4.443759 5.444104 5.354433 6.489292 7.785203 7.534443 8.458991 2.147147 1.103927 4.474577 3.395752 4.412789 6.884905 7.054687 6.353697 8.552200 7.659781 7.844749 8.462192 9.472421 7.980391 1.795080 1.775592 0.000000 4.428388 6.940743 0.991004 6.814106 3.905211 5.199484 2.768614 5.987189 4.510091 3.737584 5.846041 2.713052 7.330850 2.021930 7.622407 4.961635 6.323458 4.065196 6.200546 2.732418 5.251249 3.733486 2.984206 7.582579 8.095278 2.417819 2.881492 8.632105 7.764973 7.143727 6.447019 6.641323 0.000000 1.868923 4.006197 6.105029 1.000577 6.281349 4.888383 4.181401 2.662216 3.733041 3.025726 3.239217 4.563888 2.808558 4.936670 2.021243 6.034999 7.277448 4.328600 5.025860 5.058882 2.416264 4.039630 5.587131 3.295885 3.745112 4.203466 5.497415 2.888376 2.323404 7.233331 7.767241 8.051599 5.970699 0.000000 0.4791888 0.3266997 0.2109070 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8326 LenP2D= 26745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.43D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.054624244702 -891.889173883351 0.165450361351 -892.346000333507 -0.456826450155 -892.421738056901 -0.075737723395 -892.468541864870 -0.046803807968 -892.471442642077 -0.002900777207 -892.471992402529 -0.000549760452 -892.472052050038 -0.000059647509 -892.472055649663 -0.000003599625 -892.471929421703 0.000126227960 -892.471929310350 0.000000111353 -892.471929646947 -0.000000336597 -892.471929722944 -0.000000075997 -892.471929749793 -0.000000026848 -892.471929750460 -0.000000000668 -892.471929750505 -0.000000000045 -892.471929750544 -0.000000000039 -892.471929751 17 8.890419078048e+02 -4.686880740544e+03 1.606906489432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14910017e+00 -1.24656917e-01 -1.13277039e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058914803 -0.014213064 0.032334137 -0.039960699 -0.046892938 0.033632236 -0.010726695 0.023094616 -0.009660351 0.016335386 0.022937098 0.000322453 0.015173135 0.052135450 -0.046583450 -0.004715718 0.001862586 -0.005526127 0.000711548 0.007930168 0.005896383 -0.000691008 -0.002967121 0.008380265 -0.007052078 0.004317585 -0.008019136 -0.043459660 0.019743281 -0.029365284 0.041891670 0.039728049 -0.038186956 0.006667192 -0.006588410 0.010034034 -0.003967465 -0.013297432 -0.007843535 0.011366781 0.003830906 0.009314949 -0.000487187 -0.010160323 0.001362027 0.003953032 -0.050530492 0.045455061 -0.020746783 0.002836604 0.000775369 -0.001789009 -0.000829280 0.012280845 0.000472222 -0.000513324 -0.003622143 -0.001318292 -0.010158777 -0.000836295 -0.006301255 -0.000472447 -0.000681788 -0.007736729 -0.001681799 -0.007045636 0.004122771 -0.001627555 -0.005341509 -0.002850996 0.002140551 0.005125159 0.002507925 0.006845365 -0.000660407 0.003823831 -0.006828344 0.002837450 -0.000465249 -0.006517495 0.001364373 -0.006695497 -0.003171852 -0.001809990 -0.005170930 -0.004542209 -0.000398230 0.002667155 -0.000898363 0.003661749 0.003343888 -0.000269521 -0.000542784 0.001109344 -0.003991143 -0.000265983 -0.007767516 -0.003206561 -0.005567439 -0.001157915 0.001956191 -0.000819448 0.058914803 0.017544004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.494955037718 -892.495061052774 -0.000106015056 -892.495058729988 0.000002322786 -892.495195389535 -0.000136659547 -892.495195094559 0.000000294976 -892.495195691042 -0.000000596483 -892.495195745142 -0.000000054100 -892.495195802403 -0.000000057262 -892.495195802907 -0.000000000504 -892.495195802969 -0.000000000061 -892.495195802991 -0.000000000022 -892.495195803 11 8.884641587410e+02 -4.693180484191e+03 1.610290202278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766199 -18.764092 -18.763665 -18.761348 -18.737254 -14.054435 -14.049016 -14.041524 -10.031264 -10.031189 -10.029088 -9.989422 -9.952255 -9.945713 -9.941918 -9.940505 -9.921013 -0.984869 -0.971108 -0.970333 -0.931788 -0.910301 -0.874291 -0.866304 -0.860690 -0.734316 -0.694460 -0.690403 -0.660302 -0.600911 -0.586358 -0.562117 -0.545004 -0.540116 -0.505884 -0.500594 -0.466070 -0.458627 -0.454052 -0.450437 -0.439383 -0.428871 -0.416945 -0.409713 -0.402161 -0.391220 -0.378606 -0.376762 -0.368741 -0.366542 -0.358315 -0.351815 -0.350295 -0.345209 -0.341893 -0.335863 -0.283106 -0.269205 -0.256958 -0.250030 -0.243898 -0.241724 -0.234834 -0.229441 -0.220159 -0.203643 -0.060437 -0.055916 -0.047268 0.029313 0.040901 0.056202 0.078592 0.085624 0.090464 0.094527 0.096894 0.107399 0.110080 0.112727 0.120621 0.126897 0.132841 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22.591670 22.596805 22.602743 31.451367 31.471313 31.496175 41.466218 41.519512 41.524326 41.529571 41.554463 29.117252 29.119175 29.117654 29.117812 29.118840 22.044752 22.045281 22.044616 15.957545 15.959172 15.956774 15.956561 15.960006 15.958020 15.958095 15.959988 15.955084 2.307430 2.517711 2.481967 2.528278 2.456132 2.183332 2.224814 2.131872 1.622553 1.628072 1.560313 1.637752 1.653124 1.652725 1.615109 1.628453 1.595364 1.473563 1.348176 1.482007 1.349988 1.401226 1.583575 1.635596 1.567980 1.169874 1.359543 1.513663 1.711522 1.591579 1.970806 1.647082 1.543788 1.508282 1.492767 1.641266 1.618726 1.450578 1.580054 2.094459 2.048945 2.123195 2.052437 2.274580 2.104149 2.362450 2.311038 2.214083 2.233471 2.089224 2.141820 2.174527 1.453604 1.598309 1.506485 1.653829 1.640423 1.605907 1.427228 1.431934 1.382570 1.503237 1.157134 1.685368 1.595266 1.375822 1.615301 1.379119 1.577127 1.154196 1.400227 1.453897 1.728233 1.486915 1.414003 1.513467 1.547893 1.771779 2.017984 1.779046 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8.884641587410D+02 PT7434S 2018-01-15T20:19:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.283018 -0.237735 -0.422461 -0.463587 -0.288144 -0.389325 -0.369791 -0.349662 -0.329649 0.250711 0.202741 -0.387420 -0.378573 -0.314559 -0.323814 0.277547 -0.800949 0.293402 0.351181 0.354839 0.328366 0.239287 0.244664 0.230748 0.233381 0.207540 0.221846 0.218018 0.216014 0.247213 0.259999 0.250538 0.339825 0.370825 0.00000 -14.05444 -14.04902 -14.04152 -10.03126 -10.03119 -10.02909 -9.98942 -9.95225 -9.94571 -9.94192 -9.94050 -9.92101 -0.98487 -0.97111 -0.97033 -0.93179 -0.91030 -0.87429 -0.86630 -0.86069 -0.73432 -0.69446 -0.69040 -0.66030 -0.60091 -0.58636 -0.56212 -0.54500 -0.54012 -0.50588 -0.50059 -0.46607 -0.45863 -0.45405 -0.45044 -0.43938 -0.42887 -0.41694 -0.40971 -0.40216 -0.39122 -0.37861 -0.37676 -0.36874 -0.36654 -0.35831 -0.35182 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76620 -18.76409 -18.76366 -18.76135 -18.73725 -14.05444 -14.04902 -14.04152 -10.03126 -10.03119 -10.02909 -9.98942 -9.95225 -9.94571 -9.94192 -9.94050 -9.92101 -0.98487 -0.97111 -0.97033 -0.93179 -0.91030 -0.87429 -0.86630 -0.86069 -0.73432 -0.69446 -0.69040 -0.66030 -0.60091 -0.58636 -0.56212 -0.54500 -0.54012 -0.50588 -0.50059 -0.46607 -0.45863 -0.45405 -0.45044 -0.43938 -0.42887 -0.41694 -0.40971 -0.40216 -0.39122 -0.37861 -0.37676 -0.36874 -0.36654 -0.35831 -0.35182 -0.35030 -0.34521 -0.34189 -0.33586 -0.28311 -0.26920 -0.25696 -0.25003 -0.24390 -0.24172 -0.23483 -0.22944 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85930 0.96015 0.86932 1.05042 1.29329 1.05698 0.25756 0.46134 0.36996 1.13251 0.85921 0.96995 0.86863 1.16560 1.16976 1.04442 0.37494 0.35587 0.34601 1.13237 0.85949 0.94846 0.90515 1.20869 1.13524 1.08835 0.41657 0.40646 0.33553 1.13232 0.85953 0.94087 0.90878 1.14484 0.96815 1.33297 0.43146 0.20310 0.55903 1.13247 0.85929 0.96221 0.88029 1.27981 1.05877 1.05394 0.44169 0.29681 0.36766 1.15918 0.83111 0.82926 0.70417 0.95282 1.05184 1.10576 0.12914 0.25237 0.36247 1.15920 0.83106 0.82751 0.73456 1.05338 0.95117 1.09808 0.26212 0.05971 0.39456 1.15919 0.83111 0.82942 0.71241 0.98300 1.01561 1.10625 0.12393 0.19274 0.38013 1.17428 0.81400 0.72317 0.68119 0.79259 0.88909 0.93894 0.03071 0.11341 0.18243 1.17455 0.81410 0.78942 0.23950 0.83886 0.87412 0.76363 0.06934 0.05334 0.12761 1.17450 0.81407 0.78431 0.25892 0.84660 0.87088 0.77008 0.05618 0.09091 0.11583 1.17431 0.81427 0.73667 0.61851 0.89349 0.83639 0.91232 0.14560 0.10903 0.13889 1.17434 0.81423 0.73887 0.61624 0.89902 0.83178 0.90238 0.14255 0.12472 0.12824 1.17443 0.81429 0.74761 0.59036 0.87299 0.92995 0.77693 0.10273 0.20010 0.09497 1.17442 0.81428 0.74394 0.59731 0.89285 0.79264 0.89559 0.16878 0.11169 0.12473 1.17459 0.81423 0.79732 0.22899 0.90204 0.81019 0.75476 0.04707 0.06801 0.11426 1.17418 0.81433 0.72656 0.71670 0.86950 0.94123 0.93264 0.15089 0.21955 0.21528 0.50468 0.19949 0.46980 0.16547 0.45894 0.16948 0.49148 0.17827 0.50691 0.25682 0.51085 0.24684 0.51332 0.25628 0.50813 0.25053 0.51330 0.27199 0.51515 0.25995 0.51549 0.26682 0.51379 0.27103 0.50904 0.26200 0.50334 0.24029 0.50226 0.23956 0.48901 0.17264 0.46495 0.15959 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.310761 -0.286896 -0.436302 -0.481043 -0.332939 -0.378109 -0.371341 -0.333780 -0.339822 0.255516 0.217721 -0.379492 -0.372379 -0.304347 -0.316240 0.288568 -0.760859 0.295828 0.364724 0.371577 0.330252 0.236267 0.242308 0.230403 0.241338 0.214713 0.224901 0.217695 0.215176 0.228965 0.256369 0.258175 0.338346 0.375467 0.00000 -1.19013559e+00 -5.39463731e-01 -1.84759749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0250 -1.3712 -0.4696 3.3543 -105.9092 -112.3336 -102.7875 -0.5958 -7.4693 12.3695 1.1009 -5.3235 4.2226 -0.5958 -7.4693 12.3695 -183.1568 -71.3168 3.7369 3.1692 1.4909 -3.3193 -26.1858 -7.1253 48.3867 10.0466 -2882.7435 -3629.0641 -447.7876 357.7192 -232.5039 31.0116 474.9513 -119.8300 251.7119 -1002.7124 -572.2223 -690.0393 156.8992 28.2166 59.4577 0 -892.4951958 8.737E-9 2.49E-5 0.8184687,-3.9578551,3.1393864,-0.4429708,-5.5532215,9.1964364 C01 [X(C9H17N3O5)] -1.1901356 -0.5394637 -0.1847597 @ -0.000032919 0.000030115 0.000009070 0.000002687 -0.000012677 0.000006831 0.000015838 0.000028040 -0.000042182 0.000024740 -0.000054438 0.000011856 0.000001330 0.000039236 0.000005758 -0.000080109 -0.000007695 0.000048963 -0.000016063 -0.000006168 -0.000032109 0.000010395 0.000033331 0.000025319 0.000060460 0.000059217 -0.000004271 -0.000001277 -0.000061720 -0.000033059 0.000002640 -0.000001387 -0.000020307 0.000005780 0.000058443 -0.000016318 0.000004764 -0.000011871 -0.000005651 -0.000027677 -0.000003272 0.000053575 0.000028928 0.000026192 0.000014723 0.000011129 -0.000088049 -0.000059280 0.000019977 0.000012540 -0.000028657 -0.000009965 0.000004268 0.000004781 0.000008415 0.000002966 -0.000001423 0.000002446 -0.000018526 0.000022528 -0.000010328 -0.000011580 -0.000009328 0.000022654 0.000002409 -0.000005660 -0.000007418 -0.000027197 0.000018032 -0.000004240 -0.000000923 0.000006893 0.000004368 -0.000006497 0.000006816 0.000002605 -0.000015510 0.000006932 0.000000529 0.000003034 -0.000007163 0.000006155 0.000004530 0.000002097 -0.000006430 0.000000794 -0.000001443 0.000009837 0.000006353 0.000020238 -0.000012883 0.000007480 0.000012831 0.000004558 0.000006513 0.000006888 -0.000020230 -0.000013720 -0.000012180 -0.000020698 0.000015768 -0.000005100 230.1133999999999 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000241550 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12556.inp" -scrdir="/scratch/" chk=000241550-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 000241550 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000051 0.061753 0.018307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.612028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.9309235474 204 476 204 66 66 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 34 34 34 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 0 230.1133999999999 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773925 0.000000 4.603291 7.511694 0.000000 2.853588 4.333585 6.962174 0.000000 4.584300 4.861281 4.602329 7.143339 0.000000 3.581413 2.606973 5.825241 5.624844 2.319032 0.000000 2.326024 4.689440 3.075030 5.147754 2.739828 3.006121 0.000000 2.899007 2.333959 6.523025 2.851439 5.312791 3.662528 4.333279 0.000000 2.506831 2.455606 5.132276 4.459376 2.887237 1.468423 2.465867 2.473245 0.000000 1.276920 3.535173 4.107632 3.953122 3.313350 2.561478 1.364108 3.043543 1.575179 0.000000 2.843155 1.274309 6.423932 3.683145 4.349137 2.405954 3.802921 1.365129 1.555069 2.575617 0.000000 2.849608 5.938733 2.503041 5.542678 3.923755 4.402934 1.476781 5.408913 3.871015 2.481188 5.055165 0.000000 3.813344 2.890494 7.790419 2.483531 6.727709 4.887710 5.630195 1.478319 3.854122 4.287625 2.486288 6.566450 0.000000 3.511932 6.859107 1.468161 5.814861 4.805922 5.485962 2.510189 5.838262 4.677407 3.337038 5.796124 1.542447 6.971977 0.000000 3.525654 3.493915 7.904654 1.460021 7.247512 5.382014 5.701905 2.476248 4.404506 4.371956 3.204070 6.370124 1.551712 6.849011 0.000000 4.500758 3.933326 5.621827 6.839427 1.284770 1.370190 3.178736 4.893621 2.513198 3.309416 3.716245 4.485140 6.196407 5.567252 6.711422 0.000000 5.828161 4.626914 6.954807 8.044446 2.449533 2.459923 4.574388 6.063826 3.855044 4.712696 4.776705 5.760238 7.239616 6.942035 7.747004 1.518190 0.000000 3.149785 3.198146 4.835698 4.994345 2.760592 2.110771 2.736906 2.753204 1.110046 2.172672 2.201674 4.145512 4.222292 4.658416 5.018193 2.732626 4.131273 0.000000 4.010114 2.007764 6.799173 5.655271 3.260230 1.034036 3.879347 3.700781 2.088747 3.227298 2.337778 5.210857 4.696003 6.353895 5.166032 2.114881 2.654038 2.850054 0.000000 3.233166 4.842260 3.244513 5.995546 1.754338 2.695697 1.046686 4.751537 2.526925 2.061146 4.047623 2.209944 6.140900 3.132140 6.401273 2.452993 3.833981 2.586428 3.682254 0.000000 2.529662 3.218398 5.750456 2.715492 5.235681 3.970538 3.930235 1.023446 2.568391 2.746312 2.051863 4.876348 2.127958 5.080953 2.866269 5.061464 6.384901 2.629863 4.247651 4.436748 0.000000 2.527552 5.859800 3.437515 5.008370 4.680581 4.695334 2.107150 5.365474 4.136435 2.613272 5.064528 1.104923 6.338843 2.173920 5.890995 5.002518 6.211505 4.631296 5.342290 3.010742 4.895611 0.000000 3.835110 6.595241 2.692066 6.577419 3.878439 4.747587 2.099641 6.333308 4.521858 3.311672 5.821296 1.104074 7.529130 2.171701 7.340371 4.540602 5.638363 4.785621 5.572140 2.409955 5.867157 1.801727 0.000000 4.436133 3.883946 8.046182 2.790418 7.381053 5.726135 6.229368 2.098285 4.569002 4.944667 3.344045 7.104814 1.103435 7.290274 2.191467 6.972739 8.084688 4.720182 5.630464 6.749384 2.381735 6.927644 8.119284 0.000000 4.603228 2.610436 8.615380 3.436371 7.000248 4.979763 6.260956 2.112506 4.207543 4.921520 2.679066 7.312271 1.103128 7.847442 2.201359 6.303668 7.159620 4.611663 4.584785 6.656723 2.995493 7.101750 8.207107 1.800420 0.000000 3.057692 6.494423 2.141154 4.997176 5.160971 5.498550 2.745850 5.155962 4.442062 3.130846 5.348542 2.183293 6.202103 1.109187 6.102626 5.806153 7.263443 4.379104 6.308104 3.499170 4.304858 2.537220 3.090091 6.409469 7.146558 0.000000 4.237832 7.768928 2.047566 6.340809 5.759371 6.449660 3.448077 6.742092 5.684577 4.256179 6.740558 2.173513 7.774469 1.102318 7.486527 6.515032 7.828336 5.737112 7.281384 4.089720 5.975466 2.469185 2.527928 8.076337 8.686609 1.797156 0.000000 4.559413 4.373385 8.884641 2.065304 8.343244 6.437915 6.781449 3.422539 5.489233 5.462929 4.220792 7.382230 2.183495 7.796863 1.103557 7.780982 8.769395 6.068116 6.153331 7.499639 3.800153 6.844794 8.363902 2.472176 2.595380 7.001705 8.372465 0.000000 3.463876 3.030861 8.035733 2.134986 6.962264 4.952636 5.536576 2.810396 4.229025 4.227951 3.048474 6.229915 2.185794 6.944722 1.109279 6.292370 7.190547 5.037000 4.602363 6.200157 3.367302 5.685471 7.104074 3.097250 2.471896 6.344886 7.573502 1.798257 0.000000 5.981435 4.182498 7.756073 7.924286 3.366109 2.575668 5.119866 5.967918 4.035032 5.004472 4.620638 6.329868 6.979511 7.584848 7.451273 2.198914 1.102343 4.488255 2.317443 4.539665 6.450673 6.623573 6.298451 7.892996 6.758964 7.819398 8.463118 8.412555 6.799513 0.000000 6.206267 5.461157 6.969618 8.596780 2.746123 3.200277 4.742666 6.862506 4.548731 5.110818 5.580877 5.715604 8.045077 6.973048 8.403742 2.151775 1.103125 4.883824 3.453795 3.991394 7.115649 6.159509 5.393447 8.918061 8.026166 7.446351 7.757949 9.437869 7.790161 1.798376 0.000000 6.617848 5.235480 7.360346 8.787717 2.770005 3.171169 5.264808 6.578379 4.443758 5.444104 5.354433 6.489293 7.785203 7.534443 8.458990 2.147148 1.103928 4.474577 3.395752 4.412789 6.884906 7.054687 6.353697 8.552200 7.659780 7.844750 8.462193 9.472420 7.980391 1.795080 1.775592 0.000000 4.428388 6.940743 0.991004 6.814106 3.905211 5.199484 2.768614 5.987189 4.510091 3.737584 5.846041 2.713052 7.330850 2.021930 7.622407 4.961634 6.323458 4.065196 6.200546 2.732417 5.251250 3.733486 2.984206 7.582579 8.095279 2.417819 2.881492 8.632106 7.764973 7.143727 6.447019 6.641324 0.000000 1.868922 4.006197 6.105029 1.000578 6.281349 4.888382 4.181400 2.662216 3.733042 3.025725 3.239217 4.563887 2.808559 4.936669 2.021243 6.034999 7.277448 4.328601 5.025860 5.058882 2.416264 4.039629 5.587131 3.295886 3.745113 4.203466 5.497415 2.888377 2.323404 7.233331 7.767241 8.051599 5.970699 0.000000 C9H17N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:17,12,13,14,15,16,9,10,11,7,8,6,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)(16,17)/CRV:6.3,8.3,9.3,15.1,16.1,17.1/rA:34O1O1OOO1NNNCC3C3CCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s2s8s9;s7;s8;s3s12;s4s13;s5s6;s16;s9;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4791888 0.3266997 0.2109070 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= 9316 NPrTT= 47379 LenC2= 8326 LenP2D= 26745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.43D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.074348051601 -891.780954479768 0.293393571833 -892.344563433606 -0.563608953838 -892.412465182458 -0.067901748852 -892.488293322415 -0.075828139957 -892.493500948886 -0.005207626471 -892.494987951672 -0.001487002786 -892.495079671152 -0.000091719480 -892.495086894329 -0.000007223176 -892.495188159591 -0.000101265262 -892.495187079794 0.000001079797 -892.495188560370 -0.000001480576 -892.495188577829 -0.000000017459 -892.495188603308 -0.000000025479 -892.495188605245 -0.000000001937 -892.495188605378 -0.000000000133 -892.495188605401 -0.000000000023 -892.495188605 17 8.884641516110e+02 -4.693180285948e+03 1.610290022184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942010. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 2.20D+02 5.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 1.26D+02 2.43D+00. 102 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 2.01D-01 4.02D-02. 102 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 9.97D-05 7.12D-04. 66 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 7.43D-09 7.30D-06. 5 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 9.63D-13 9.96D-08. 1 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 3.63D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.277 -6.487 146.926 -0.228 -3.004 96.955 276.837 -7.843 238.218 -18.697 -18.501 167.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2125.400S 2018-01-15T20:28:08.000+01:00 -18.76620 -18.76409 -18.76367 -18.76135 -18.73724 -14.05444 -14.04902 -14.04152 -10.03127 -10.03120 -10.02908 -9.98942 -9.95226 -9.94572 -9.94192 -9.94050 -9.92101 -0.98487 -0.97111 -0.97034 -0.93179 -0.91029 -0.87430 -0.86631 -0.86069 -0.73432 -0.69446 -0.69040 -0.66030 -0.60091 -0.58636 -0.56212 -0.54501 -0.54012 -0.50589 -0.50060 -0.46607 -0.45863 -0.45405 -0.45044 -0.43938 -0.42887 -0.41695 -0.40972 -0.40216 -0.39122 -0.37861 -0.37676 -0.36874 -0.36654 -0.35832 -0.35182 -0.35029 -0.34521 -0.34189 -0.33586 -0.28311 -0.26921 -0.25696 -0.25003 -0.24390 -0.24173 -0.23484 -0.22944 -0.22016 -0.20364 -0.06044 -0.05591 -0.04727 0.02930 0.04090 0.05620 0.07860 0.08563 0.09046 0.09452 0.09689 0.10740 0.11008 0.11273 0.12062 0.12689 0.13284 0.14295 0.14552 0.15363 0.15452 0.15829 0.17066 0.17158 0.17316 0.17963 0.19241 0.19645 0.20462 0.21569 0.22563 0.23147 0.23444 0.24054 0.25540 0.26285 0.27153 0.27339 0.28677 0.29325 0.30210 0.30741 0.31487 0.32073 0.33059 0.34048 0.34355 0.35983 0.36810 0.37172 0.38148 0.39079 0.39312 0.40058 0.42213 0.44624 0.45170 0.46740 0.47019 0.48356 0.49471 0.50570 0.51725 0.54659 0.55245 0.57061 0.59919 0.60436 0.62698 0.64539 0.65029 0.66959 0.68339 0.72241 0.73368 0.73725 0.77287 0.78697 0.79919 0.81166 0.81946 0.83690 0.85120 0.85404 0.87221 0.88327 0.88487 0.89053 0.90855 0.91832 0.93098 0.93955 0.95927 0.97694 1.00453 1.03257 1.03573 1.03929 1.05439 1.07189 1.07877 1.09528 1.10135 1.11464 1.12501 1.13855 1.14247 1.18102 1.20870 1.24451 1.27708 1.29035 1.33984 1.39798 1.45013 1.48419 1.61972 1.64457 1.65129 1.70607 1.73907 22.35309 22.39449 22.46851 22.48950 22.49213 22.58791 22.59167 22.59680 22.60274 31.45136 31.47131 31.49618 41.46622 41.51951 41.52432 41.52957 41.55446 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.310715 -0.286933 -0.436286 -0.481029 -0.332896 -0.378124 -0.371241 -0.333786 -0.339569 0.255290 0.217711 -0.379534 -0.372186 -0.304405 -0.316380 0.288459 -0.760803 0.295749 0.364726 0.371592 0.330232 0.236274 0.242322 0.230343 0.241326 0.214737 0.224925 0.217711 0.215201 0.228950 0.256359 0.258154 0.338355 0.375472 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 O O O O O N N N C C C C C C C C C -0.310715 -0.286933 -0.097930 -0.105557 -0.332896 -0.013398 0.000351 -0.003555 -0.043820 0.255290 0.217711 0.099062 0.099483 0.135257 0.116532 0.288459 -0.017341 0.00000 -1.24066055e-01 1.30016073e+00 1.88026784e-01 1.66276888e+02 -6.48653882e+00 1.46925638e+02 -2.28168192e-01 -3.00445105e+00 9.69545640e+01 -11.9916 -0.0007 -0.0005 0.0001 1.8482 4.1567 24.9172 29.4309 57.2489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5409 28.5702 57.1808 59.3966 64.6783 72.5995 89.4394 97.4117 110.5952 137.1349 151.4440 166.2426 182.6142 232.6325 239.3651 285.6793 293.1344 303.3446 338.5431 345.8575 368.8773 391.1298 476.1343 485.7754 512.7613 541.2488 577.7459 596.1883 624.8362 667.8632 707.3330 725.5540 767.9760 774.9732 823.0480 852.0222 855.0758 872.1275 909.4140 924.7275 942.0782 969.0844 995.4753 1011.3840 1013.4757 1048.8607 1057.1726 1068.6708 1088.0916 1092.1988 1133.6619 1174.5852 1188.7022 1202.5836 1236.2193 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