Gaussian 09 GINC-KIMIK2024 CBGUSER 000243828 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31768.inp" -scrdir="/scratch/" chk=000243828.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 000243828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 4 6 7 11 5 8 9 12 5 10 13 14 15 8 16 17 9 18 19 20 21 22 23 1.1556 1.5592 1.5431 1.5442 1.1115 1.5447 1.5447 1.5452 1.1118 1.55 1.4618 1.1227 1.1057 1.1038 1.5411 1.1054 1.1043 1.5416 1.1049 1.1038 1.1041 1.1043 1.1038 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 11 7 11 11 8 9 12 9 12 12 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 109.8331 107.8398 109.6591 109.2972 110.0145 110.1642 109.0147 109.3025 109.5546 109.2757 109.8613 109.8139 109.6261 110.7259 108.4217 111.0948 108.9857 107.915 109.5657 109.7894 110.398 111.1325 109.933 105.9754 110.0022 110.1199 109.8293 110.4159 110.4386 105.9642 109.8798 109.5875 110.4467 110.3161 110.5761 105.9675 109.8356 109.9492 110.1189 110.4031 110.3626 106.1131 109.9157 110.0673 109.8913 110.4805 110.3247 106.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 10 10 4 4 16 16 -1 -2 180.1678 estimate D2E/DX2|estimate D2E/DX2 180.0312 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 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 10 13 5 10 13 5 10 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 3 14 15 3 14 15 3 14 15 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 -56.1069 66.8141 -174.9771 62.914 -174.165 -55.9563 -177.1184 -54.1974 64.0114 60.1372 -61.7807 -178.1066 -57.9846 -179.9025 63.7716 -179.0656 59.0165 -57.3093 -58.7965 179.8345 63.4568 60.5653 -60.8037 -177.1815 -178.4448 60.1862 -56.1915 62.5496 -59.7614 -176.2401 -56.8345 -179.1455 64.3757 -177.2019 60.4871 -55.9916 -58.8293 179.4891 62.9121 60.5715 -61.1101 -177.6871 -178.8886 59.4297 -57.1472 61.2549 -60.6526 -177.1466 -57.9678 -179.8752 63.6307 -178.5366 59.556 -56.9381 -4.5918 116.9143 -126.0823 -127.2942 -5.7881 111.2153 113.9296 -124.5642 -7.5609 -2.2085 119.2015 -123.8042 119.5333 -119.0567 -2.0624 -123.6012 -2.1913 114.803 -2.1938 119.4673 -123.5331 118.7376 -119.6014 -2.6017 -124.3702 -2.7091 114.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3668 LenP2D= 13622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00464 0.00517 0.01841 0.01943 0.02228 0.02894 0.03095 0.03810 0.04191 0.04395 0.04438 0.04596 0.04720 0.04782 0.04981 0.05050 0.05316 0.05401 0.06646 0.06926 0.07049 0.07703 0.07718 0.07757 0.07793 0.07812 0.07826 0.07992 0.08386 0.08525 0.08771 0.09127 0.09827 0.11519 0.12636 0.14422 0.18086 0.18579 0.24315 0.24950 0.25632 0.26156 0.26386 0.27459 0.28182 0.29913 0.31175 0.31627 0.32424 0.32679 0.33071 0.33127 0.33144 0.33214 0.33221 0.33229 0.33252 0.33261 0.33271 0.34008 0.36529 1.24520 RFO step: Lambda=-9.08218336D-09. 1 2 3 0.00345716 0.00000650 0.00000000 0.00000840 0.00000674 0.00000674 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.25703 2.96532 2.93026 2.93184 2.08976 2.93007 2.93299 2.93300 2.09183 2.98453 2.78462 2.09551 2.08823 2.08868 2.95938 2.09034 2.08950 2.96165 2.09041 2.09147 2.09129 2.09032 2.09228 2.08999 1.91372 1.87920 1.90772 1.91638 1.92304 1.92325 1.90633 1.91213 1.90328 1.90703 1.91812 1.91688 1.90345 1.95296 1.87747 1.95319 1.90921 1.86541 1.90658 1.91438 1.93284 1.92529 1.91478 1.86987 1.91387 1.91174 1.90456 1.93788 1.93391 1.86098 1.91686 1.89543 1.92162 1.93146 1.93517 1.86229 1.91157 1.90484 1.91889 1.93328 1.93059 1.86409 1.90941 1.91244 1.91375 1.93421 1.93122 1.86231 3.13320 3.13788 -0.92825 1.24218 -2.99724 1.15606 -2.95670 -0.91294 -3.03797 -0.86754 1.17622 1.12046 -1.01025 -3.04150 -0.94087 -3.07158 1.18035 -3.06229 1.09018 -0.94107 -0.97862 -3.09294 1.15709 1.10399 -1.01033 -3.04348 -3.05790 1.11097 -0.92218 1.14882 -0.96337 -3.02359 -0.93945 -3.05164 1.17132 -3.03790 1.13309 -0.92713 -0.96291 -3.08210 1.16187 1.12851 -0.99068 -3.02990 -3.05022 1.11377 -0.92545 1.12325 -1.00051 -3.03904 -0.96459 -3.08836 1.15630 -3.06980 1.08962 -0.94890 -0.17490 1.93064 -2.29664 -2.34520 -0.23965 1.81625 1.87411 -2.30353 -0.24763 -0.14892 1.95303 -2.26666 1.96611 -2.21513 -0.15163 -2.25242 -0.15047 1.91303 -0.12498 1.98562 -2.23529 1.96753 -2.20506 -0.14278 -2.25264 -0.14204 1.92023 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00012 0.00002 -0.00003 -0.00002 0.00001 0.00007 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00001 0.00027 -0.00001 -0.00011 0.00004 -0.00008 -0.00009 -0.00003 0.00009 -0.00009 0.00018 -0.00011 -0.00005 0.00019 -0.00008 -0.00006 0.00006 -0.00013 0.00000 0.00025 -0.00001 -0.00021 0.00004 -0.00007 0.00000 0.00022 0.00009 -0.00030 -0.00004 -0.00003 0.00004 0.00016 0.00013 -0.00025 0.00006 -0.00004 -0.00007 0.00020 0.00019 -0.00030 0.00000 -0.00007 -0.00004 0.00020 0.00007 -0.00024 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00274 -0.00259 -0.00266 -0.00256 -0.00240 -0.00248 -0.00274 -0.00258 -0.00266 -0.00306 -0.00321 -0.00314 -0.00322 -0.00337 -0.00330 -0.00307 -0.00322 -0.00316 -0.00311 -0.00337 -0.00322 -0.00278 -0.00303 -0.00288 -0.00292 -0.00317 -0.00303 -0.00255 -0.00275 -0.00261 -0.00281 -0.00301 -0.00287 -0.00275 -0.00295 -0.00281 -0.00329 -0.00354 -0.00343 -0.00308 -0.00333 -0.00322 -0.00310 -0.00334 -0.00324 -0.00280 -0.00291 -0.00282 -0.00294 -0.00305 -0.00295 -0.00288 -0.00299 -0.00290 0.00459 0.00476 0.00473 0.00451 0.00469 0.00466 0.00455 0.00473 0.00470 0.00522 0.00558 0.00550 0.00545 0.00582 0.00573 0.00546 0.00583 0.00574 0.00490 0.00508 0.00507 0.00520 0.00539 0.00537 0.00513 0.00531 0.00529 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00007 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00005 0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00005 0.00005 0.00012 0.00009 0.00007 0.00014 0.00011 0.00005 0.00012 0.00009 -0.00007 -0.00008 -0.00010 -0.00007 -0.00008 -0.00010 -0.00008 -0.00009 -0.00010 -0.00002 -0.00007 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00006 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00006 0.00004 0.00006 -0.00008 -0.00012 -0.00012 -0.00007 -0.00010 -0.00010 -0.00005 -0.00009 -0.00009 0.00004 0.00010 0.00007 0.00001 0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00010 -0.00008 -0.00007 0.00008 0.00014 0.00013 0.00010 0.00016 0.00015 0.00012 0.00019 0.00017 -0.00001 -0.00008 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00006 0.00003 -0.00003 -0.00002 0.00001 0.00008 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00031 -0.00004 -0.00013 0.00006 -0.00010 -0.00009 -0.00001 0.00008 -0.00012 0.00024 -0.00011 -0.00007 0.00022 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0.00526 0.00529 2.25703 2.96535 2.93025 2.93179 2.08979 2.93006 2.93294 2.93297 2.09186 2.98459 2.78465 2.09549 2.08821 2.08869 2.95946 2.09030 2.08950 2.96168 2.09039 2.09150 2.09127 2.09034 2.09224 2.09000 1.91403 1.87916 1.90759 1.91644 1.92294 1.92315 1.90632 1.91221 1.90315 1.90727 1.91801 1.91681 1.90367 1.95284 1.87735 1.95331 1.90907 1.86543 1.90682 1.91439 1.93260 1.92533 1.91472 1.86986 1.91412 1.91184 1.90422 1.93783 1.93387 1.86104 1.91700 1.89558 1.92136 1.93156 1.93514 1.86219 1.91179 1.90508 1.91856 1.93329 1.93051 1.86404 1.90964 1.91245 1.91351 1.93413 1.93124 1.86237 3.13323 3.13785 -0.93095 1.23971 -2.99982 1.15358 -2.95895 -0.91530 -3.04066 -0.87000 1.17365 1.11734 -1.01354 -3.04473 -0.94417 -3.07504 1.17695 -3.06545 1.08686 -0.94433 -0.98176 -3.09639 1.15384 1.10123 -1.01339 -3.04635 -3.06080 1.10776 -0.92520 1.14634 -0.96606 -3.02613 -0.94227 -3.05467 1.16845 -3.04060 1.13018 -0.92988 -0.96628 -3.08576 1.15832 1.12537 -0.99411 -3.03322 -3.05337 1.11034 -0.92877 1.12049 -1.00332 -3.04178 -0.96753 -3.09135 1.15338 -3.07271 1.08666 -0.95179 -0.17035 1.93539 -2.29191 -2.34073 -0.23499 1.82089 1.87857 -2.29888 -0.24300 -0.14363 1.95876 -2.26104 1.97166 -2.20914 -0.14575 -2.24684 -0.14445 1.91894 -0.12009 1.99062 -2.23026 1.97277 -2.19971 -0.13741 -2.24749 -0.13679 1.92552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.013251 0.003457 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.259973e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 4 6 7 11 5 8 9 12 5 10 13 14 15 8 16 17 9 18 19 20 21 22 23 1.1944 1.5692 1.5506 1.5515 1.1059 1.5505 1.5521 1.5521 1.1069 1.5793 1.4736 1.1089 1.105 1.1053 1.566 1.1062 1.1057 1.5672 1.1062 1.1068 1.1067 1.1062 1.1072 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 11 7 11 11 8 9 12 9 12 12 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 109.6479 107.6704 109.3041 109.8003 110.1821 110.1939 109.2248 109.557 109.0499 109.2647 109.9003 109.8293 109.0595 111.8965 107.5708 111.9094 109.3899 106.88 109.2387 109.6861 110.7433 110.3109 109.7087 107.1355 109.6569 109.5347 109.1231 111.0324 110.8049 106.6262 109.8279 108.6 110.101 110.6645 110.8769 106.7016 109.5251 109.1393 109.9446 110.769 110.6146 106.8043 109.4011 109.5748 109.6498 110.822 110.6507 106.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 10 4 16 -1 179.5189 -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 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 10 13 5 10 13 5 10 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 3 14 15 3 14 15 3 14 15 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 -53.1846 71.1716 -171.7291 66.2371 -169.4066 -52.3074 -174.0628 -49.7065 67.3927 64.1979 -57.883 -174.2651 -53.9077 -175.9886 67.6294 -175.4565 62.4625 -53.9195 -56.0709 -177.2125 66.2966 63.2538 -57.8878 -174.3787 -175.2045 63.6539 -52.837 65.8226 -55.197 -173.2388 -53.8267 -174.8463 67.112 -174.059 64.9214 -53.1204 -55.1706 -176.5913 66.5701 64.659 -56.7617 -173.6003 -174.765 63.8143 -53.0243 64.3577 -57.3249 -174.124 -55.2671 -176.9497 66.2512 -175.8865 62.4308 -54.3682 -10.0211 110.6175 -131.5879 -134.3698 -13.7312 104.0634 107.3786 -131.9828 -14.1882 -8.5327 111.9004 -129.87 112.6496 -126.9174 -8.6877 -129.0541 -8.621 109.6086 -7.1607 113.7674 -128.0729 112.7314 -126.3405 -8.1808 -129.0666 -8.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489604 0.000000 4.631944 2.593665 0.000000 2.617373 1.559163 2.528279 0.000000 3.489323 2.541043 1.544700 1.549991 0.000000 3.791128 1.543090 2.525178 2.538640 2.941464 0.000000 4.906334 1.544216 2.527258 2.508149 2.975732 2.518066 0.000000 4.485320 2.526448 1.544683 2.981456 2.515345 1.541092 2.939836 0.000000 5.429720 2.525905 1.545190 2.925355 2.520255 2.965751 1.541613 2.519824 0.000000 1.155593 2.486157 3.620743 1.461783 2.483993 3.028805 3.811675 3.668881 4.306996 0.000000 3.503210 1.111542 3.705191 2.198319 3.507194 2.188776 2.191688 3.495444 3.496437 2.700948 0.000000 5.438442 3.705474 1.111813 3.495845 2.184464 3.493687 3.494969 2.188408 2.188243 4.496495 4.817003 0.000000 3.148337 2.190403 3.227453 1.122728 2.189815 3.501940 2.690767 3.961168 3.230034 2.099287 2.547089 4.117942 0.000000 3.221046 3.271693 2.182933 2.204725 1.105704 3.306016 3.969786 2.748182 3.485308 2.499843 4.163761 2.521045 2.964323 0.000000 4.134843 3.321279 2.189285 2.188001 1.103785 3.967450 3.420300 3.483723 2.801176 3.158368 4.218957 2.500517 2.295855 1.764291 0.000000 3.160514 2.185494 3.267250 2.793317 3.320673 1.105355 3.485594 2.187513 3.966875 2.706360 2.521753 4.162393 3.829944 3.374706 4.401440 0.000000 4.699518 2.180995 3.294402 3.501751 3.962582 1.104315 2.785736 2.187022 3.394708 4.005851 2.505870 4.192300 4.344079 4.384396 4.937712 1.764305 0.000000 5.665204 2.179329 3.262221 3.478445 3.971988 2.757575 1.104922 3.311665 2.186375 4.644473 2.524317 4.155992 3.713106 4.898988 4.484906 3.770786 2.566665 0.000000 5.185705 2.189468 3.302237 2.774245 3.413873 3.485961 1.103770 3.963125 2.188819 4.089977 2.511424 4.199796 2.485481 4.478423 3.571656 4.341190 3.779154 1.763563 0.000000 5.546054 3.264786 2.183770 3.978449 3.481406 2.186406 3.318499 1.104098 2.766575 4.739594 4.161626 2.520439 4.882111 3.759883 4.337613 2.920401 2.311976 3.380675 4.397833 0.000000 4.337662 3.295849 2.186072 3.413571 2.779041 2.186020 3.959988 1.104270 3.485995 3.735243 4.193035 2.508500 4.478380 2.551472 3.770677 2.311218 2.895158 4.390034 4.931308 1.764992 0.000000 5.878589 3.266851 2.185508 3.294539 2.765086 3.964985 2.187629 3.485408 1.103803 4.733120 4.162959 2.522639 3.275606 3.781175 2.590701 4.901938 4.461306 2.923050 2.316259 3.777940 4.338311 0.000000 6.362060 3.293333 2.183545 3.949414 3.484149 3.393486 2.185937 2.787122 1.104192 5.272139 4.195068 2.503364 4.310321 4.334379 3.791549 4.461842 3.530922 2.309251 2.893189 2.576621 3.782410 1.764518 0.000000 2.3315561 1.1039506 1.0952304 -9.90563 -9.89796 -9.89492 -9.89303 -9.89191 -0.84534 -0.79642 -0.70709 -0.69116 -0.67735 -0.58285 -0.55228 -0.54621 -0.47931 -0.46036 -0.44676 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99947 -9.94308 -9.93275 -9.91603 -9.90704 -9.90563 -9.89796 -9.89492 -9.89303 -9.89191 -0.84534 -0.79642 -0.70709 -0.69116 -0.67735 -0.58285 -0.55228 -0.54621 -0.47931 -0.46036 -0.44676 -0.43626 -0.38578 -0.36820 -0.35821 -0.35226 -0.34261 -0.33952 -0.33899 -0.32880 -0.29610 -0.29383 -0.28980 -0.28452 -0.26161 -0.25693 -0.25466 0.00223 0.00807 0.06324 0.09066 0.09714 0.09929 0.10831 0.11297 0.11960 0.12262 0.13179 0.14397 0.15169 0.15581 0.17260 0.17865 0.18954 0.20301 0.20665 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0.05208 -0.00055 0.04012 0.02102 -0.06130 -0.01580 -0.04332 0.03538 -0.05953 0.01480 0.01005 0.01582 -0.03237 0.03422 0.03074 -0.02058 -0.01544 -0.00025 -0.08024 -0.02836 0.00872 -0.04855 -0.11935 0.02161 -0.07309 -0.01914 -0.02847 0.06597 0.00875 0.04415 -0.01245 -0.00400 0.08974 0.04695 0.06495 0.04549 0.02626 0.02717 -0.08245 -0.03029 -0.02253 -0.06636 -0.08854 0.00274 0.10480 0.06259 -0.20059 -0.28911 0.03184 -0.27974 0.11929 -0.08543 0.39417 0.22996 0.40787 -0.11340 -0.40493 -0.40131 -0.02766 0.74130 -0.33676 0.10816 -0.50326 -0.27663 0.12268 0.17639 -0.55086 -0.30681 0.01295 -0.01070 0.00046 0.00914 -0.00500 -0.00175 -0.00261 0.00352 0.00952 0.00121 -0.00009 -0.00075 -0.00044 0.00021 0.00001 -0.00104 -0.00053 0.00322 0.00027 0.00086 0.01363 -0.00633 -0.01063 0.00207 -0.01213 -0.01495 -0.00599 -0.01321 0.01637 0.04271 -0.04218 0.03016 -0.04378 -0.01903 -0.06739 0.03025 -0.02444 0.08787 0.05229 -0.02483 -0.02740 -0.03252 -0.01434 0.09227 0.05304 -0.04590 -0.11321 0.13135 -0.02845 0.38318 0.04930 -0.29029 -0.65332 0.21290 0.19083 0.29493 0.39410 0.02615 0.75631 -0.15706 -0.01121 0.49327 -0.70922 -0.09696 -0.47365 0.39250 -1.11520 -0.01856 0.04497 0.10926 -0.88062 0.68218 -0.05923 -0.74710 0.06341 -0.12683 0.36390 -0.50006 0.61261 -0.49983 -0.85421 0.38735 -0.61458 -0.31642 0.30652 0.68803 -0.14580 0.68735 -0.46185 0.27013 -0.05976 0.50099 1.44020 1.54989 0.69343 0.21325 -1.13961 -0.19483 -0.52677 -1.61891 -1.27950 0.03077 2.38590 -0.08255 1.35655 0.58981 0.68840 0.82423 -1.03101 -0.11680 -0.82759 -0.28168 -1.00177 0.67694 1.22523 0.59722 0.05234 -1.44273 1.08406 -1.11420 2.93887 1.11586 -0.56847 -0.71624 0.37511 0.06704 -0.01660 0.07739 0.02890 -0.06504 0.05619 0.06459 0.01322 0.07297 0.05357 0.00632 -0.00001 -0.00006 -0.00015 0.00010 -0.00026 -0.00014 -0.00022 -0.00022 0.00002 -0.00008 0.00280 0.02599 -0.04789 0.00319 -0.05604 -0.07177 -0.07422 -0.03163 -0.00541 0.01558 -0.09238 -0.08015 0.14263 -0.01342 0.01278 -0.05031 -0.01026 0.01565 0.00699 0.08894 0.11102 0.04652 0.00475 -0.10806 0.06354 -0.05588 0.08142 0.00337 -0.00660 0.02516 0.01475 0.00535 0.05287 0.00521 -0.00186 0.01577 -0.07039 -0.01413 0.05534 0.00633 0.02148 -0.02112 0.01455 -0.03787 -0.00253 -0.07606 -0.04199 0.03219 -0.01111 -0.01883 -0.01832 -0.00716 0.02980 0.00940 0.00386 0.03273 0.05301 -0.07704 0.09167 -0.03795 0.07501 -0.05782 0.03673 0.03729 0.02102 0.01652 0.01280 0.02207 0.02122 -0.04065 0.13064 -0.06645 0.02629 -0.06812 0.01621 -0.02148 0.01753 0.05085 0.02748 0.02918 -0.06524 0.00859 -0.10784 -0.02128 -0.23230 -0.24063 -0.17379 -0.10705 0.29106 0.20034 0.30049 -0.16233 -0.11714 0.45444 0.64878 -0.29414 -0.32205 0.13190 0.47810 -0.47350 0.46387 0.10136 -0.00304 0.16481 -0.57969 -0.32315 0.01564 -0.00349 0.00317 0.01301 -0.00501 -0.00066 -0.00059 0.00557 0.01007 0.00052 0.00008 0.00075 0.00106 -0.00035 -0.00007 0.00190 0.00074 0.00370 -0.00003 -0.00017 -0.01743 -0.00002 0.00310 0.00236 -0.00394 -0.01810 -0.02912 -0.02458 -0.02287 0.00958 -0.04572 -0.03701 0.08363 -0.00891 0.03630 -0.03207 -0.02733 0.02217 0.00126 0.05782 0.07970 0.03167 -0.00388 -0.10474 0.07436 -0.06219 0.07315 0.06159 -0.06925 0.67669 0.14758 -0.02931 0.18383 0.08481 0.19662 0.28131 -0.83556 0.11004 0.52720 0.04574 0.12776 -0.03241 0.45689 -0.45874 0.04644 -0.80799 -1.00351 0.89444 0.21083 -0.10870 0.00204 -0.16263 0.49815 0.62137 0.15405 0.61729 -0.79617 -0.81049 0.22015 -0.59320 0.65667 -0.59947 0.12339 0.67187 -0.04709 0.22901 0.00433 0.45105 0.10205 -0.47542 0.55856 -1.69604 -0.33531 -1.46831 -0.29461 -0.20609 0.60622 0.55541 0.61718 1.28611 0.73100 0.61019 -2.94199 0.20807 0.74054 0.80687 0.34970 0.95071 -1.32186 -0.08231 -0.08465 0.51422 0.03368 -0.68790 -1.57001 -0.36420 0.25357 0.23124 -1.66904 1.39155 -2.57663 -1.49550 0.68878 0.28236 1.05981 0.24041 -0.10162 -0.00952 -0.01816 -0.13244 0.07746 -0.03787 0.01905 0.04185 0.03732 -0.00666 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.16033 0.82969 0.94437 0.72512 1.05342 0.83455 0.86755 0.15874 0.21389 0.20506 1.17435 0.81408 0.72332 0.59470 0.86358 0.88404 0.85851 0.07314 0.15611 -0.00375 1.17433 0.81413 0.72255 0.57224 0.85949 0.89539 0.85689 0.04225 0.13134 0.00656 1.17428 0.81408 0.72630 0.58672 0.83339 0.89795 0.91639 0.00591 0.02004 0.08769 1.17429 0.81418 0.72351 0.64372 0.88092 0.85818 0.92421 0.12244 0.15235 0.23315 1.17426 0.81422 0.72116 0.62832 0.91684 0.87928 0.87423 0.23040 0.13482 0.11762 1.17428 0.81420 0.72257 0.62295 0.87012 0.88373 0.91189 0.11630 0.16162 0.21416 1.17428 0.81423 0.72288 0.61741 0.91023 0.87961 0.87597 0.20131 0.15147 0.10940 1.17428 0.81423 0.72287 0.61772 0.89714 0.85627 0.91203 0.16697 0.08198 0.20969 1.17461 0.81359 0.78516 0.32442 0.94371 0.78748 0.81028 0.15608 0.23532 0.21662 0.51538 0.25288 0.51613 0.27053 0.50539 0.24473 0.51404 0.24621 0.51694 0.25869 0.51570 0.23367 0.51658 0.26847 0.51626 0.26119 0.51777 0.26179 0.51743 0.26740 0.51701 0.26076 0.51779 0.26713 0.51706 0.26716 4.2228 -0.2151 1.1149 4.3728 -76.2215 -58.8758 -58.4431 0.3434 -2.7518 0.0883 -11.7081 5.6377 6.0704 0.3434 -2.7518 0.0883 47.2647 0.8033 6.5088 -5.8314 -2.2157 5.8636 -5.7429 -0.4002 0.1534 1.4004 -1229.1409 -383.7984 -374.0128 6.2178 -38.2548 2.3629 1.1269 -6.3479 0.2757 -230.6862 -231.8977 -127.3446 2.4312 -2.8987 -0.2618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561843 0.000000 4.777396 2.615437 0.000000 2.667903 1.569182 2.551916 0.000000 3.569563 2.564223 1.550528 1.579348 0.000000 3.924066 1.550628 2.546782 2.550111 2.922522 0.000000 4.970812 1.551461 2.545823 2.519388 3.027801 2.537977 0.000000 4.729094 2.547673 1.552069 3.041033 2.529402 1.566037 2.923162 0.000000 5.514089 2.552014 1.552077 2.915254 2.534607 3.028116 1.567237 2.531291 0.000000 1.194371 2.521577 3.712327 1.473559 2.530317 3.111806 3.838535 3.842724 4.341560 0.000000 3.528665 1.105855 3.721254 2.198308 3.524454 2.193301 2.194186 3.514344 3.517910 2.699020 0.000000 5.586669 3.722383 1.106950 3.512514 2.179423 3.512150 3.511956 2.191771 2.190864 4.585472 4.828189 0.000000 3.176245 2.177747 3.193073 1.108897 2.210624 3.491120 2.651762 3.966408 3.136118 2.085658 2.551331 4.076148 0.000000 3.307938 3.237829 2.186238 2.219698 1.105043 3.200900 3.981626 2.722732 3.495374 2.550375 4.119432 2.543912 3.008689 0.000000 4.141452 3.377132 2.199945 2.212096 1.105282 3.971955 3.531286 3.498881 2.844418 3.146868 4.271896 2.484001 2.334510 1.778338 0.000000 3.276267 2.185204 3.244720 2.761506 3.226087 1.106162 3.498119 2.217992 3.994012 2.758997 2.542231 4.132661 3.798931 3.173276 4.314491 0.000000 4.785673 2.179546 3.354326 3.507645 3.967558 1.105715 2.829706 2.214758 3.518657 4.053498 2.481078 4.258008 4.328930 4.291386 4.979089 1.773730 0.000000 5.728627 2.173824 3.240682 3.483285 3.991468 2.739393 1.106196 3.223813 2.214388 4.670067 2.537027 4.132989 3.690413 4.860341 4.575795 3.770004 2.578174 0.000000 5.215635 2.193671 3.355177 2.804536 3.522203 3.502028 1.106759 3.969692 2.217522 4.096149 2.491334 4.255922 2.477103 4.557021 3.761315 4.348034 3.798134 1.775466 0.000000 5.787707 3.237440 2.181724 4.000929 3.489309 2.215011 3.221615 1.106663 2.729613 4.893847 4.130045 2.543203 4.830279 3.757758 4.347142 2.994712 2.356330 3.195339 4.312188 0.000000 4.702653 3.358366 2.191744 3.540424 2.822646 2.212654 3.969296 1.106151 3.495238 4.013419 4.259473 2.486180 4.560891 2.563109 3.792349 2.357696 2.893558 4.313847 4.976194 1.776535 0.000000 5.860841 3.256368 2.187758 3.218552 2.746070 3.997568 2.217143 3.495319 1.107186 4.674403 4.144534 2.539742 3.105903 3.782981 2.604632 4.881158 4.566433 2.989939 2.359783 3.762007 4.345944 0.000000 6.495645 3.351408 2.187827 3.960569 3.495078 3.512528 2.214046 2.817231 1.105976 5.346559 4.255208 2.488595 4.224775 4.342349 3.812864 4.558345 3.738423 2.352292 2.898904 2.559978 3.785553 1.775643 0.000000 2.3069738 1.0653030 1.0557707 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3666 LenP2D= 13570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.715137416691 -404.745615694472 -0.030478277782 -404.893582397031 -0.147966702559 -404.889544876833 0.004037520198 -404.923480180138 -0.033935303305 -404.924045393474 -0.000565213336 -404.924062556379 -0.000017162905 -404.924064178298 -0.000001621919 -404.924187278942 -0.000123100644 -404.924187955639 -0.000000676697 -404.924187940184 0.000000015455 -404.924187964861 -0.000000024677 -404.924187973369 -0.000000008507 -404.924187973557 -0.000000000188 -404.924187973567 -0.000000000010 -404.924187973565 0.000000000002 -404.924187974 16 4.030253251111e+02 -2.019984139841e+03 6.718592674872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66136977e+00 -8.46192535e-02 4.38651094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.080397271 0.006262001 -0.032902701 -0.000180566 -0.009650778 -0.000360867 0.004140477 0.006275000 -0.000017946 -0.003667980 -0.009366623 0.008791071 0.005064039 0.013919026 0.001639236 -0.006570260 -0.006868250 -0.005518127 -0.001283250 -0.009914701 0.000892413 0.005189499 0.008440272 -0.003509534 0.007992789 0.006934591 0.001952516 0.070854607 -0.007538006 0.033078126 0.001198525 0.003289406 0.000571428 -0.001986958 -0.002488029 0.000238948 -0.000446365 0.000807046 -0.008764343 0.000345461 -0.000835890 -0.000866194 0.001048332 0.000282238 0.001226187 -0.001254456 -0.001145628 0.000685228 -0.000007097 -0.002282185 0.001190663 -0.001280267 -0.001240891 -0.001398112 -0.001758501 -0.001260994 0.001698902 0.002282613 0.000855710 0.000511275 -0.000391778 0.002025169 0.000367201 -0.000019442 0.002092880 0.001691909 0.001127846 0.001408637 -0.001197278 0.080397271 0.014697408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.928993644607 -404.929132144932 -0.000138500324 -404.929131213797 0.000000931134 -404.929132479013 -0.000001265216 -404.929297494681 -0.000165015668 -404.929297922770 -0.000000428089 -404.929297670489 0.000000252281 -404.929298000689 -0.000000330200 -404.929298025128 -0.000000024439 -404.929298025399 -0.000000000271 -404.929298025407 -0.000000000008 -404.929298025413 -0.000000000005 -404.929298025 12 4.026622455858e+02 -2.008902966911e+03 6.665392453321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 O O O O O O O O O O O O O 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 -14.006000 -9.945127 -9.939678 -9.917730 -9.908969 -9.908877 -9.901520 -9.898737 -9.896329 -9.895618 -0.830438 -0.790179 -0.703686 -0.689094 -0.672540 -0.584100 -0.554302 -0.543222 -0.478655 -0.456683 -0.448630 -0.434152 -0.385682 -0.365121 -0.357229 -0.351587 -0.342972 -0.339867 -0.336317 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2.152926 1.349246 1.466603 1.414981 1.381642 1.470241 1.362104 1.353788 1.204499 0.930934 1.250335 0.927195 1.173289 1.175248 1.063146 1.150439 1.182591 1.156475 1.165081 1.264512 1.659816 1.416676 1.423773 1.440731 1.390508 1.360576 1.382061 1.734438 1.776513 1.222877 1.162355 1.214407 1.136613 1.118713 1.109672 1.136735 1.153207 1.222570 1.063934 1.303257 1.185803 1.444972 1.415412 1.472099 1.424696 1.593735 1.016833 1.380448 1.499660 1.550033 1.345329 1.206305 1.874711 1.280809 1.487044 1.438976 1.480581 1.296438 1.431161 1.798249 1.367482 1.387146 2.106079 2.386200 2.512505 1.658077 2.881147 2.421537 2.199822 1.949434 1.600131 1.688773 1.673627 1.340952 1.509165 2.159775 2.099810 1.883613 1.717309 1.797667 2.045394 1.785713 2.703100 3.293013 2.931399 3.422531 3.155193 3.092807 3.169329 3.111878 3.020515 2.838012 2.940219 2.908781 2.671851 2.664376 2.639722 2.767693 2.806026 2.845936 2.836381 2.969629 3.729469 2.854142 2.924151 3.204239 57.423104 57.417247 57.408085 57.410247 57.391478 57.390821 57.385896 57.392395 57.374885 80.060533 4.026622455858D+02 PT1182.900S 2018-01-20T07:04:12.000+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 N C C C C C C C C C H H H H H H H H H H H H H 0.007279 -0.138081 -0.075169 -0.062759 -0.526952 -0.491147 -0.491798 -0.456791 -0.453185 -0.247269 0.231740 0.213334 0.249874 0.239754 0.224369 0.250628 0.214947 0.222551 0.220432 0.215167 0.222227 0.215074 0.215772 0.00000 -9.90888 -9.90152 -9.89874 -9.89633 -9.89562 -0.83044 -0.79018 -0.70369 -0.68909 -0.67254 -0.58410 -0.55430 -0.54322 -0.47866 -0.45668 -0.44863 -0.43415 -0.38568 -0.36512 -0.35723 -0.35159 -0.34297 -0.33987 -0.33632 -0.32692 -0.29952 -0.29095 -0.28713 -0.28388 -0.26190 -0.25759 -0.25548 -0.00855 -0.00471 0.06062 0.08992 0.09554 0.09803 0.10358 0.10744 0.11854 0.12388 0.13282 0.14216 0.14790 0.15190 0.16883 0.17933 0.18537 0.19869 0.20079 0.21573 0.21831 0.22500 0.26268 0.26389 0.27604 0.28180 0.28740 0.29770 0.30854 0.31486 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00600 -9.94513 -9.93968 -9.91773 -9.90897 -9.90888 -9.90152 -9.89874 -9.89633 -9.89562 -0.83044 -0.79018 -0.70369 -0.68909 -0.67254 -0.58410 -0.55430 -0.54322 -0.47866 -0.45668 -0.44863 -0.43415 -0.38568 -0.36512 -0.35723 -0.35159 -0.34297 -0.33987 -0.33632 -0.32692 -0.29952 -0.29095 -0.28713 -0.28388 -0.26190 -0.25759 -0.25548 -0.00855 -0.00471 0.06062 0.08992 0.09554 0.09803 0.10358 0.10744 0.11854 0.12388 0.13282 0.14216 0.14790 0.15190 0.16883 0.17933 0.18537 0.19869 0.20079 0.21573 0.21831 0.22500 0.26268 0.26389 0.27604 0.28180 0.28740 0.29770 0.30854 0.31486 0.31875 0.32570 0.34326 0.35968 0.37147 0.38871 0.41108 0.42585 0.43455 0.44450 0.45441 0.46492 0.47342 0.48032 0.48587 0.50881 0.52300 0.54126 0.54708 0.55839 0.59791 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6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.16042 0.82964 0.95114 0.75012 1.04157 0.82579 0.84642 0.16653 0.22940 0.22153 1.17437 0.81408 0.72415 0.59789 0.86090 0.88339 0.85414 0.07313 0.15036 0.00628 1.17434 0.81413 0.72315 0.57250 0.85699 0.89506 0.85445 0.04612 0.12849 0.01073 1.17432 0.81407 0.72677 0.59261 0.82093 0.89086 0.92174 -0.00188 0.03146 0.09339 1.17432 0.81418 0.72408 0.65036 0.87596 0.84747 0.92441 0.12312 0.14981 0.22658 1.17429 0.81422 0.72123 0.63691 0.90980 0.87550 0.87092 0.22074 0.13721 0.11588 1.17431 0.81421 0.72204 0.63387 0.86546 0.87593 0.91002 0.11656 0.16085 0.20461 1.17431 0.81424 0.72252 0.62814 0.90311 0.87597 0.87192 0.19311 0.15392 0.10860 1.17431 0.81424 0.72244 0.62894 0.89602 0.84773 0.90685 0.16639 0.08440 0.20793 1.17468 0.81364 0.78911 0.35149 0.93900 0.77235 0.78658 0.13841 0.23888 0.22775 0.51720 0.25356 0.51774 0.27148 0.51047 0.23610 0.51388 0.24990 0.51576 0.26460 0.51504 0.23859 0.51561 0.27530 0.51539 0.26373 0.51594 0.26837 0.51617 0.27175 0.51579 0.26921 0.51624 0.26998 0.51582 0.27306 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 N C C C C C C C C C H H H H H H H H H H H H H -0.022568 -0.138684 -0.075973 -0.064276 -0.510280 -0.476714 -0.477850 -0.445826 -0.449245 -0.231893 0.229239 0.210781 0.253432 0.236213 0.219642 0.246362 0.209087 0.220880 0.215687 0.212086 0.215003 0.213779 0.211120 0.00000 1.74080779e+00 -3.39023821e-02 3.37349728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4247 -0.0862 0.8575 4.5078 -77.3798 -58.7812 -58.5246 -0.0230 -1.6791 0.0199 -12.4846 6.1140 6.3706 -0.0230 -1.6791 0.0199 55.3436 2.1962 3.6105 -4.8233 0.4443 0.9081 -5.6752 0.1744 -1.0247 1.7166 -1297.2693 -388.1808 -378.2362 -8.0371 -10.5711 -5.5002 0.9419 8.8848 0.3677 -239.6311 -239.4438 -126.9386 2.0642 1.9724 -3.5019 0 -404.929298 4.35E-9 1.243E-5 -9.2819746,4.5456166,4.736358,-0.017128,-1.2483716,0.0148064 C01 [X(C9H13N1)] 1.7408078 -0.0339024 0.3373497 @ -0.000003560 0.000023996 0.000008704 -0.000009104 -0.000021361 0.000005081 0.000023157 0.000002757 -0.000016115 -0.000000408 0.000044624 0.000010076 -0.000000062 -0.000003421 0.000005310 0.000000332 -0.000006890 -0.000001899 -0.000009053 0.000006885 0.000006626 0.000001199 -0.000016544 -0.000002394 -0.000000058 -0.000002988 -0.000001896 0.000000958 0.000014676 0.000002583 -0.000015600 0.000005987 0.000016831 0.000013805 -0.000004859 -0.000015952 0.000004779 0.000022378 0.000006025 0.000012049 0.000008328 -0.000012178 0.000016860 0.000009904 -0.000011332 -0.000006140 -0.000005717 0.000005444 -0.000005190 -0.000014520 0.000016215 -0.000010931 -0.000017569 0.000015981 -0.000009765 0.000007689 0.000010738 -0.000005864 -0.000020734 -0.000020517 -0.000001965 -0.000016164 -0.000007275 0.000006815 0.000000390 -0.000009049 -0.000002255 -0.000016846 -0.000011008 122.10300000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243828 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32427.inp" -scrdir="/scratch/" chk=000243828-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 000243828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000265 0.000061 0.034972 0.011134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.7722047672 126 292 126 37 37 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 23 23 23 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561843 0.000000 4.777396 2.615437 0.000000 2.667904 1.569182 2.551915 0.000000 3.569563 2.564223 1.550528 1.579347 0.000000 3.924066 1.550628 2.546782 2.550110 2.922522 0.000000 4.970811 1.551460 2.545822 2.519387 3.027800 2.537977 0.000000 4.729095 2.547673 1.552070 3.041033 2.529402 1.566036 2.923161 0.000000 5.514088 2.552014 1.552077 2.915253 2.534606 3.028116 1.567237 2.531291 0.000000 1.194371 2.521578 3.712327 1.473560 2.530317 3.111806 3.838534 3.842724 4.341560 0.000000 3.528665 1.105855 3.721254 2.198308 3.524453 2.193301 2.194186 3.514344 3.517909 2.699020 0.000000 5.586670 3.722384 1.106950 3.512514 2.179423 3.512151 3.511955 2.191773 2.190864 4.585472 4.828189 0.000000 3.176245 2.177747 3.193073 1.108898 2.210624 3.491120 2.651762 3.966408 3.136117 2.085659 2.551331 4.076149 0.000000 3.307939 3.237829 2.186237 2.219698 1.105043 3.200900 3.981625 2.722732 3.495373 2.550375 4.119431 2.543912 3.008689 0.000000 4.141452 3.377132 2.199945 2.212095 1.105282 3.971955 3.531286 3.498881 2.844417 3.146868 4.271895 2.484001 2.334510 1.778338 0.000000 3.276268 2.185204 3.244720 2.761505 3.226087 1.106161 3.498119 2.217991 3.994011 2.758997 2.542231 4.132662 3.798931 3.173276 4.314491 0.000000 4.785673 2.179546 3.354326 3.507645 3.967558 1.105715 2.829706 2.214757 3.518658 4.053497 2.481078 4.258009 4.328930 4.291386 4.979089 1.773730 0.000000 5.728627 2.173823 3.240682 3.483284 3.991468 2.739393 1.106196 3.223813 2.214388 4.670066 2.537026 4.132990 3.690413 4.860340 4.575794 3.770003 2.578173 0.000000 5.215635 2.193670 3.355177 2.804536 3.522203 3.502028 1.106759 3.969692 2.217522 4.096149 2.491333 4.255923 2.477103 4.557021 3.761314 4.348033 3.798134 1.775465 0.000000 5.787707 3.237440 2.181724 4.000928 3.489309 2.215011 3.221614 1.106663 2.729613 4.893847 4.130044 2.543204 4.830278 3.757758 4.347142 2.994712 2.356330 3.195339 4.312188 0.000000 4.702652 3.358366 2.191744 3.540423 2.822646 2.212653 3.969295 1.106151 3.495238 4.013419 4.259472 2.486180 4.560891 2.563109 3.792349 2.357696 2.893558 4.313847 4.976194 1.776535 0.000000 5.860841 3.256368 2.187758 3.218552 2.746069 3.997568 2.217142 3.495319 1.107186 4.674403 4.144534 2.539742 3.105903 3.782980 2.604631 4.881157 4.566432 2.989939 2.359783 3.762006 4.345943 0.000000 6.495645 3.351407 2.187826 3.960568 3.495078 3.512528 2.214046 2.817230 1.105977 5.346559 4.255208 2.488594 4.224774 4.342348 3.812863 4.558344 3.738423 2.352292 2.898904 2.559978 3.785552 1.775643 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/CRV:6.2,10.1/rA:23N1CCCCCCCCC2HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3069739 1.0653031 1.0557708 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= 3741 NPrTT= 18777 LenC2= 3666 LenP2D= 13570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.731246588441 -404.753847836045 -0.022601247604 -404.882487356338 -0.128639520293 -404.856046610898 0.026440745440 -404.928228427256 -0.072181816359 -404.929186869946 -0.000958442690 -404.929208743858 -0.000021873912 -404.929211659949 -0.000002916091 -404.929275532149 -0.000063872200 -404.929275769669 -0.000000237520 -404.929275670004 0.000000099666 -404.929275784168 -0.000000114165 -404.929275786968 -0.000000002800 -404.929275787056 -0.000000000088 -404.929275787052 0.000000000005 -404.929275787 15 4.026623964548e+02 -2.008903180178e+03 6.665393031690e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33106143. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 1.21D+02 4.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 1.08D+02 3.17D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 5.06D-01 9.32D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 1.91D-04 1.27D-03. 31 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 2.99D-08 2.58D-05. 3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 2.12D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 4.42D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.65D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.361 0.676 82.327 -4.372 -0.015 82.475 183.837 3.374 131.825 -15.832 -0.757 136.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT796.200S 2018-01-20T07:07:44.000+01:00 -14.00600 -9.94512 -9.93968 -9.91773 -9.90897 -9.90887 -9.90151 -9.89873 -9.89633 -9.89562 -0.83044 -0.79018 -0.70369 -0.68909 -0.67254 -0.58410 -0.55430 -0.54322 -0.47866 -0.45668 -0.44863 -0.43415 -0.38568 -0.36512 -0.35723 -0.35159 -0.34297 -0.33987 -0.33632 -0.32692 -0.29952 -0.29095 -0.28713 -0.28388 -0.26190 -0.25759 -0.25548 -0.00855 -0.00471 0.06063 0.08992 0.09554 0.09803 0.10358 0.10744 0.11855 0.12388 0.13282 0.14217 0.14790 0.15190 0.16884 0.17933 0.18537 0.19869 0.20079 0.21573 0.21831 0.22500 0.26268 0.26390 0.27604 0.28180 0.28740 0.29770 0.30855 0.31486 0.31875 0.32571 0.34326 0.35970 0.37147 0.38871 0.41108 0.42585 0.43455 0.44450 0.45441 0.46492 0.47342 0.48033 0.48587 0.50883 0.52301 0.54126 0.54709 0.55839 0.59792 0.65444 0.66828 0.68122 0.74339 0.80225 0.83503 0.88911 0.92807 0.96794 0.98045 0.99377 1.00669 1.03976 1.05114 1.06193 1.08333 1.10053 1.14348 1.18088 1.18718 1.21752 1.23281 1.24808 1.30157 1.35885 1.42172 1.43867 1.64261 22.40983 22.53091 22.59672 22.61370 22.63430 22.65572 22.66364 22.67365 22.71543 31.49665 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 N C C C C C C C C C H H H H H H H H H H H H H -0.022567 -0.138748 -0.075914 -0.064120 -0.510327 -0.476718 -0.477792 -0.445933 -0.449213 -0.231920 0.229239 0.210773 0.253398 0.236199 0.219650 0.246367 0.209087 0.220856 0.215677 0.212112 0.215022 0.213763 0.211109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.022567 0.090490 0.134858 0.189277 -0.054478 -0.021263 -0.041259 -0.018799 -0.024341 -0.231920 0.00000 1.73081677e+00 7.59123602e-02 -3.78917971e-01 1.07361289e+02 6.75877384e-01 8.23267459e+01 -4.37239038e+00 -1.46901378e-02 8.24750040e+01 -16.5697 -0.0002 0.0003 0.0008 9.2527 26.8496 59.9921 139.8883 162.1973 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 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