Gaussian 09 GINC-KIMIK2026 CBGUSER 000252522 EM64L-G09RevD.01 16-Feb-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27256.inp" -scrdir="/scratch/" chk=000252522.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 000252522 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 8 9 27 4 5 13 14 7 15 16 9 17 18 8 10 19 20 11 21 22 23 24 12 25 26 28 29 30 31 32 33 1.2196 1.483 1.4007 1.0117 1.5323 1.5342 1.1092 1.1096 1.5355 1.1069 1.1068 1.5175 1.1082 1.1092 1.5356 1.534 1.1082 1.1085 1.5268 1.108 1.1079 1.1124 1.1193 1.5269 1.1081 1.1069 1.096 1.0959 1.0958 1.0962 1.0959 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 9 4 4 4 5 5 13 3 3 3 7 7 15 3 3 3 9 9 17 8 8 8 10 10 19 4 4 4 11 11 21 2 2 2 6 6 23 1 1 2 6 6 6 12 12 25 7 7 7 28 28 29 10 10 10 31 31 32 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 27 27 5 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 2 5 5 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 120.8393 116.1889 121.7978 111.5215 110.5874 110.5867 109.5503 109.4899 104.8932 111.1867 110.1448 110.1663 109.6885 109.6998 105.8144 110.596 109.9109 109.8727 110.2564 109.9759 106.1337 112.8437 109.9539 108.7857 110.1302 109.6825 105.1501 111.7228 109.8501 109.8633 109.7485 109.753 105.728 112.2185 108.4542 108.5966 110.9304 109.7264 106.7342 120.6296 124.8148 114.5215 111.6088 109.8648 110.1003 109.6546 109.554 105.8972 111.1128 111.6523 111.6613 107.3695 107.3771 107.4365 111.6826 111.2414 111.6568 107.415 107.2664 107.3372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 9 27 27 27 8 8 27 27 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 10 10 10 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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177.7289 -61.9687 59.8803 179.8872 -60.2224 -178.1431 -58.1362 61.7542 -62.325 57.6819 177.5723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 5699 LenP2D= 18484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00173 0.00246 0.00285 0.00306 0.00330 0.00355 0.00371 0.00418 0.00800 0.01904 0.03342 0.03461 0.03482 0.03504 0.03575 0.03770 0.04122 0.04237 0.04687 0.04745 0.04794 0.04812 0.04843 0.05252 0.05385 0.05486 0.05492 0.05551 0.05575 0.08305 0.08321 0.08373 0.08417 0.08565 0.09211 0.09717 0.11947 0.12016 0.12194 0.12242 0.12263 0.12728 0.12876 0.14263 0.15876 0.15999 0.16000 0.16016 0.16039 0.16120 0.21155 0.21302 0.21798 0.21869 0.21928 0.21970 0.22556 0.23229 0.23709 0.26910 0.28395 0.29075 0.29149 0.29306 0.29484 0.29703 0.30361 0.31538 0.32239 0.32407 0.32613 0.32669 0.32719 0.32776 0.32804 0.32832 0.32840 0.32884 0.32890 0.32941 0.32983 0.33199 0.34100 0.34123 0.34139 0.34160 0.34191 0.34993 0.35681 0.43593 0.45824 0.77150 RFO step: Lambda=-1.73114403D-09. 1 2 0.00049755 0.00000011 0.00000007 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.40033 2.78549 2.62372 1.92885 2.91751 2.92386 2.09035 2.09547 2.92161 2.09901 2.09870 2.89826 2.09567 2.09462 2.92293 2.92158 2.09270 2.09658 2.91760 2.09607 2.09535 2.09386 2.08626 2.91778 2.09794 2.09648 2.08924 2.09127 2.09097 2.09022 2.08901 2.09056 2.13496 2.07610 2.07158 1.96952 1.92463 1.91382 1.88517 1.90899 1.85820 1.96986 1.91746 1.90823 1.90475 1.90515 1.85482 1.95283 1.89635 1.92806 1.87524 1.94138 1.86658 1.99162 1.89852 1.88450 1.91836 1.90422 1.86199 1.97234 1.90520 1.90322 1.91225 1.91312 1.85393 1.98415 1.89778 1.85303 1.91912 1.91532 1.89144 2.13120 2.13453 2.01745 1.96549 1.90633 1.91187 1.91110 1.90472 1.86143 1.94569 1.93789 1.93721 1.88112 1.88088 1.87825 1.93604 1.94682 1.93604 1.88240 1.87770 1.88214 1.74422 -2.39497 -0.36315 -1.36168 0.78231 2.81414 0.02622 -3.11375 3.13221 -0.00776 -3.13490 -1.00484 1.02433 1.03844 -3.11469 -1.08551 -1.00226 1.12780 -3.12621 -3.01236 -0.94480 1.09768 -0.88019 1.18737 -3.05333 1.13546 -3.08016 -1.03768 -3.13494 1.01571 -1.00271 1.01106 -1.12148 -3.13990 -1.00925 3.14140 1.12298 0.79954 -2.34368 -1.28052 1.85945 2.96525 -0.17797 1.12453 -1.00771 -3.08664 -1.02422 3.12673 1.04780 -3.03850 1.11245 -0.96648 3.10790 0.98064 -1.05224 -1.03735 3.11858 1.08570 0.99867 -1.12859 3.12172 -3.13971 -1.04197 1.04649 -1.01113 1.08662 -3.10811 1.01680 3.11455 -1.08018 1.04917 -3.13514 -1.03661 -3.10946 -1.01059 1.08795 -1.07793 1.02094 3.11948 0.00000 0.00000 0.00001 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 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 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 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 0.00001 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 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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0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00009 0.00014 0.00009 0.00014 0.00009 0.00013 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00011 0.00011 0.00010 0.00006 0.00006 0.00005 0.00008 0.00007 0.00007 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00010 -0.00010 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00077 -0.00080 -0.00078 -0.00072 -0.00075 -0.00072 0.00007 0.00000 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00007 -0.00010 -0.00007 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00005 0.00000 0.00002 0.00006 0.00000 0.00002 0.00005 -0.00007 -0.00008 -0.00009 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 0.00014 0.00022 0.00009 0.00016 0.00014 0.00021 0.00003 0.00008 0.00007 0.00006 0.00010 0.00010 0.00006 0.00011 0.00011 0.00025 0.00023 0.00022 0.00019 0.00017 0.00016 0.00020 0.00019 0.00018 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00008 -0.00007 -0.00008 0.00006 0.00007 0.00008 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 2.40033 2.78549 2.62374 1.92885 2.91750 2.92382 2.09037 2.09548 2.92163 2.09901 2.09869 2.89827 2.09567 2.09463 2.92295 2.92157 2.09269 2.09659 2.91760 2.09606 2.09535 2.09385 2.08625 2.91780 2.09793 2.09649 2.08923 2.09127 2.09097 2.09022 2.08901 2.09057 2.13494 2.07610 2.07161 1.96955 1.92460 1.91379 1.88521 1.90900 1.85817 1.96985 1.91744 1.90825 1.90474 1.90514 1.85483 1.95283 1.89640 1.92809 1.87523 1.94132 1.86657 1.99160 1.89848 1.88453 1.91837 1.90423 1.86199 1.97231 1.90520 1.90321 1.91226 1.91313 1.85394 1.98413 1.89774 1.85309 1.91912 1.91530 1.89145 2.13122 2.13455 2.01742 1.96547 1.90635 1.91187 1.91111 1.90471 1.86143 1.94570 1.93789 1.93719 1.88113 1.88089 1.87825 1.93601 1.94683 1.93603 1.88242 1.87771 1.88214 1.74345 -2.39577 -0.36392 -1.36240 0.78157 2.81341 0.02629 -3.11375 3.13223 -0.00782 -3.13493 -1.00490 1.02430 1.03836 -3.11479 -1.08559 -1.00227 1.12777 -3.12622 -3.01237 -0.94479 1.09773 -0.88019 1.18739 -3.05328 1.13546 -3.08014 -1.03763 -3.13501 1.01564 -1.00280 1.01101 -1.12153 -3.13996 -1.00930 3.14134 1.12291 0.79968 -2.34346 -1.28043 1.85961 2.96539 -0.17776 1.12455 -1.00763 -3.08657 -1.02416 3.12684 1.04790 -3.03843 1.11257 -0.96637 3.10814 0.98087 -1.05202 -1.03716 3.11875 1.08586 0.99887 -1.12840 3.12189 -3.13983 -1.04207 1.04638 -1.01125 1.08651 -3.10823 1.01672 3.11448 -1.08026 1.04924 -3.13507 -1.03653 -3.10938 -1.01050 1.08804 -1.07785 1.02103 3.11957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001882 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.754492e-09 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 8 9 27 4 5 13 14 7 15 16 9 17 18 8 10 19 20 11 21 22 23 24 12 25 26 28 29 30 31 32 33 1.2702 1.474 1.3884 1.0207 1.5439 1.5472 1.1062 1.1089 1.546 1.1107 1.1106 1.5337 1.109 1.1084 1.5467 1.546 1.1074 1.1095 1.5439 1.1092 1.1088 1.108 1.104 1.544 1.1102 1.1094 1.1056 1.1067 1.1065 1.1061 1.1055 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 9 4 4 4 5 5 13 3 3 3 7 7 15 3 3 3 9 9 17 8 8 8 10 10 19 4 4 4 11 11 21 2 2 2 6 6 23 1 1 2 6 6 6 12 12 25 7 7 7 28 28 29 10 10 10 31 31 32 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 27 27 5 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 2 5 5 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 122.3244 118.9519 118.6929 112.8453 110.273 109.6539 108.0126 109.3768 106.4668 112.8647 109.8622 109.3333 109.1339 109.157 106.2735 111.8889 108.6527 110.4699 107.4435 111.2328 106.9469 114.1113 108.7772 107.9737 109.914 109.1035 106.684 113.0067 109.1598 109.0465 109.5639 109.6138 106.2222 113.6833 108.7346 106.171 109.9573 109.7398 108.3715 122.1088 122.2998 115.5913 112.6143 109.2247 109.5422 109.4977 109.1322 106.6523 111.4801 111.0327 110.9938 107.7805 107.7667 107.616 110.9271 111.5448 110.9268 107.8534 107.5844 107.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 27 27 27 8 8 27 27 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 10 10 10 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 23 24 6 23 24 1 5 1 5 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 2 23 24 2 23 24 2 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 99.9366 -137.2216 -20.8068 -78.0185 44.8233 161.2381 1.5021 -178.405 179.4623 -0.4448 -179.6168 -57.5734 58.6898 59.498 -178.4586 -62.1954 -57.4251 64.6184 -179.1184 -172.5957 -54.133 62.8925 -50.4312 68.0315 -174.943 65.057 -176.4803 -59.4548 -179.6186 58.196 -57.451 57.9292 -64.2562 -179.9032 -57.8258 179.9889 64.3419 45.8103 -134.2828 -73.3685 106.5384 169.8961 -10.197 64.4306 -57.7375 -176.8516 -58.6834 179.1485 60.0344 -174.0929 63.739 -55.3751 178.0694 56.1867 -60.2889 -59.4357 178.6815 62.2059 57.2195 -64.6633 178.8612 -179.8923 -59.7002 59.9595 -57.9336 62.2585 -178.0818 58.2584 178.4505 -61.8898 60.1132 -179.6304 -59.3932 -178.1587 -57.9023 62.335 -61.7608 58.4955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278226 0.000000 2.787672 3.782601 0.000000 4.310152 4.987460 1.532317 0.000000 2.429685 2.455422 1.534185 2.535064 0.000000 3.816777 2.505924 5.900939 7.162442 4.716362 0.000000 5.178536 6.288672 2.531079 1.535479 3.898237 8.381354 0.000000 2.793966 1.482966 5.016620 6.344343 3.850036 1.535640 7.547587 0.000000 1.219618 1.400740 2.508843 3.875161 1.517453 3.518945 5.039875 2.508184 0.000000 5.033908 3.184216 6.732945 7.811289 5.361006 1.533973 9.164904 2.557393 4.443283 0.000000 6.633377 7.520518 3.892556 2.534628 5.069639 9.652472 1.526835 8.859010 6.366911 10.303823 0.000000 6.203938 4.553079 7.849111 8.878521 6.542511 2.531748 10.198832 3.909431 5.686543 1.526930 11.302035 0.000000 2.709253 4.055953 1.109210 2.184872 2.173244 5.813321 2.771600 5.116549 2.732733 6.783466 4.195519 7.759835 0.000000 2.686963 4.041669 1.109573 2.185136 2.172736 6.217333 2.772444 5.132001 2.726806 7.155179 4.196172 8.369289 1.759019 0.000000 4.752626 5.131861 2.177514 1.106924 2.772369 7.477733 2.174449 6.543558 4.176721 7.996490 2.765262 9.156440 3.102055 2.552594 0.000000 4.765507 5.142666 2.177719 1.106831 2.772343 7.143581 2.174525 6.531030 4.180422 7.663649 2.765050 8.599986 2.553467 3.102486 1.765823 0.000000 3.156072 2.740875 2.177131 2.771136 1.108215 4.671411 4.197314 4.135372 2.166855 5.128200 5.196976 6.144192 2.539258 3.092861 3.101567 2.546662 0.000000 3.141400 2.724147 2.177393 2.768502 1.109217 5.173415 4.195518 4.159484 2.164038 5.617745 5.194062 6.906560 3.093663 2.540295 2.543328 3.097419 1.772475 0.000000 3.628746 2.680626 5.496377 6.720575 4.437314 1.108172 7.877750 2.178928 3.365374 2.179720 9.135036 2.773204 5.245452 5.944086 7.173665 6.603695 4.241200 5.089678 0.000000 4.354381 3.429019 6.709707 8.050812 5.639161 1.108514 9.186197 2.164107 4.318348 2.174239 10.517008 2.753552 6.534090 6.929700 8.408976 8.084466 5.671493 6.130988 1.760382 0.000000 5.129580 6.450925 2.761603 2.177333 4.190595 8.612219 1.108006 7.629462 5.154771 9.483687 2.168445 10.609042 3.090305 2.539258 2.538374 3.092633 4.736876 4.392836 8.201601 9.354159 0.000000 5.141178 6.459486 2.761591 2.177458 4.190607 8.323507 1.107947 7.618585 5.157628 9.204687 2.168458 10.132505 2.538508 3.091395 3.092680 2.539058 4.393609 4.735524 7.707684 9.063252 1.766568 0.000000 3.589313 2.116832 5.715138 6.984721 4.488791 2.194557 8.226304 1.112392 3.256466 2.727794 9.499564 4.168898 5.967030 5.723346 7.029725 7.229818 4.848057 4.547121 3.104112 2.624102 8.236364 8.407768 0.000000 2.333932 2.123811 4.958558 6.410325 4.074728 2.184309 7.445236 1.119258 2.571586 3.502287 8.850668 4.698014 4.935808 4.903264 6.699078 6.722914 4.536613 4.506082 2.606201 2.392206 7.414116 7.435412 1.790848 0.000000 5.504282 3.579511 7.313116 8.407172 5.903435 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4.886428 6.377570 4.067794 2.182828 7.391723 1.104000 2.558327 3.536665 8.836281 4.749984 4.816974 4.805157 6.696035 6.711616 4.624717 4.464419 2.504253 2.462490 7.338745 7.350559 1.793771 0.000000 5.437573 3.467406 7.067412 8.195431 5.701616 2.180146 9.549906 2.813191 4.774414 1.110180 10.729373 2.181917 7.455815 7.089180 8.052738 8.399845 6.008716 5.421294 3.098999 2.536053 9.560350 9.851752 2.600100 3.806231 0.000000 4.689203 2.827559 6.040443 7.006279 4.539665 2.183684 8.460505 2.849650 3.885526 1.109411 9.532341 2.176612 6.453356 6.301120 6.873701 7.040358 4.602924 4.281191 2.534937 3.095693 8.642329 8.773059 3.189230 3.859822 1.780220 0.000000 3.225962 1.020705 3.879233 4.963124 2.587375 2.997320 6.292252 2.161293 2.080946 3.098629 7.473768 4.556691 4.457875 3.903535 4.824294 5.302273 3.191543 2.219926 3.357842 3.978573 6.301035 6.671245 2.443412 2.982225 3.281394 2.537208 0.000000 7.552121 8.392989 4.772565 3.539709 6.090661 10.761873 2.203653 9.695276 7.319473 11.284046 1.105576 12.507179 4.953218 4.930221 3.818234 3.818875 6.221420 6.311142 10.486652 11.661636 2.528304 2.530931 10.157581 9.588467 11.672334 10.534391 8.401165 0.000000 7.233907 7.609066 4.282590 2.843890 5.312058 10.019080 2.198822 9.011362 6.714760 10.321787 1.106651 11.536264 4.828862 4.478594 2.616533 3.164080 5.436358 5.258059 9.817534 10.995502 2.549907 3.109047 9.413754 9.103766 10.661001 9.476942 7.422137 1.787235 0.000000 6.961735 7.765844 4.279264 2.845247 5.313565 9.994969 2.198209 9.128996 6.664261 10.421490 1.106492 11.512112 4.480824 4.811895 3.167879 2.617644 5.153823 5.567213 9.603587 10.957486 3.108371 2.547395 9.717167 9.115169 10.928286 9.601085 7.744193 1.786950 1.786101 0.000000 5.845414 4.744600 7.808147 8.798295 6.335405 2.837928 10.241371 4.293832 5.496298 2.197151 11.313155 1.106098 7.947751 8.238728 8.855247 8.612128 6.104153 6.377991 2.634261 3.150575 10.569303 10.364637 4.829077 4.955887 3.107777 2.538443 4.836297 12.313656 11.398823 11.212066 0.000000 6.870850 5.234435 8.521068 9.457027 7.006664 3.535984 10.934564 4.791637 6.276219 2.204463 11.961878 1.105458 8.855110 8.813798 9.317323 9.385341 6.924535 6.773939 3.834319 3.805825 11.158028 11.212637 4.957664 5.676822 2.528579 2.526294 5.029442 12.985718 11.893641 11.949490 1.787522 0.000000 6.462538 5.154953 8.632106 9.777657 7.218622 2.832353 11.164017 4.270228 6.160009 2.197283 12.345080 1.106279 8.785013 8.861050 9.805499 9.760648 7.228194 7.199220 3.177415 2.595218 11.338179 11.297213 4.463036 4.913392 2.548229 3.103964 5.269974 13.306575 12.407901 12.373858 1.785123 1.787500 0.000000 2.6248186 0.2275066 0.2181377 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= 157 157 157 157 157 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 5689 LenP2D= 18437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.57D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.557624350527 -522.574886555980 -0.017262205452 -522.819887642255 -0.245001086276 -522.619813745436 0.200073896819 -522.913909559344 -0.294095813908 -522.942730227400 -0.028820668055 -522.943397921471 -0.000667694071 -522.943466402118 -0.000068480647 -522.943477366833 -0.000010964715 -522.943568714915 -0.000091348083 -522.943568862992 -0.000000148077 -522.943568852022 0.000000010971 -522.943568919530 -0.000000067509 -522.943568929638 -0.000000010108 -522.943568929722 -0.000000000084 -522.943568929725 -0.000000000003 -522.943568930 16 5.205384522072e+02 -2.602297248553e+03 8.658868906432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35016383e-01 -1.00333707e+00 -8.06816624e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009411183 0.048194943 0.048245223 0.006436058 0.010242356 0.010680840 0.001224115 0.000588119 -0.000065377 -0.000049474 0.003735441 0.003669722 -0.006119050 -0.001678770 -0.000188432 0.002213311 0.003039815 0.002218562 -0.000781175 0.000043900 0.000140284 -0.006020709 0.009490110 0.001753734 0.020528722 -0.042099708 -0.048372503 0.000812099 0.000499006 -0.000764896 -0.005990821 0.000836584 0.002200833 0.003240317 -0.005032095 -0.002192325 -0.000276269 -0.001220606 -0.001735047 -0.000022519 -0.002183965 -0.001071942 -0.000702857 0.001292654 -0.002032693 0.000148574 -0.002160448 0.001418558 0.000915924 -0.000500682 0.000458654 0.000903679 0.000559394 0.000283231 -0.001818588 0.000462720 -0.001138310 0.002110006 0.000321136 -0.001747045 0.000782735 0.000537191 -0.000963780 0.001094876 -0.000731864 0.000406769 0.001442948 -0.001608815 0.002259838 -0.003495860 -0.008805221 -0.007243518 0.000116628 0.001380555 0.000200439 -0.001689584 -0.001597784 -0.000655653 -0.004131540 -0.006281428 -0.006309494 -0.006181979 0.001344603 0.002748802 -0.000264779 0.001272830 -0.006839565 0.001666655 -0.006667329 0.001306917 -0.003990345 -0.003083903 0.004295843 0.003384875 -0.004569470 -0.003728437 0.003925208 0.004380731 0.002760767 0.048372503 0.010254772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.951983888103 -522.952017295821 -0.000033407717 -522.952017299840 -0.000000004019 -522.952017327366 -0.000000027526 -522.952017361237 -0.000000033871 -522.952017363103 -0.000000001866 -522.952017363138 -0.000000000035 -522.952017363149 -0.000000000011 -522.952017363 8 5.201315042747e+02 -2.592908114836e+03 8.614184222621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.720524 -14.020742 -9.990734 -9.927455 -9.902364 -9.896185 -9.892604 -9.886973 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13251 0.85921 0.97202 0.85541 1.27751 1.06543 1.03707 0.45665 0.36390 0.25458 1.15919 0.83115 0.82703 0.70263 0.98625 1.10939 1.00703 0.16606 0.38912 0.19472 1.17430 0.81426 0.72477 0.61599 0.83908 0.88273 0.93449 0.03160 0.13495 0.20853 1.17432 0.81425 0.72523 0.61018 0.85991 0.88145 0.90867 0.03931 0.14462 0.17908 1.17427 0.81416 0.72453 0.65714 0.86880 0.89724 0.90895 0.10216 0.18586 0.20370 1.17432 0.81425 0.72720 0.60516 0.88522 0.88237 0.88571 0.10209 0.11074 0.14525 1.17431 0.81429 0.72464 0.60732 0.85112 0.88355 0.91492 0.04765 0.14554 0.19224 1.17431 0.81426 0.73105 0.63595 0.80118 0.88547 0.94807 0.05741 0.13500 0.20907 1.17459 0.81407 0.79057 0.25110 0.86295 0.77473 0.82740 0.08088 0.13609 0.04869 1.17431 0.81432 0.72539 0.59934 0.88393 0.88487 0.88071 0.12737 0.11086 0.15041 1.17426 0.81436 0.72500 0.68416 0.88660 0.89944 0.91273 0.17216 0.19971 0.22586 1.17426 0.81437 0.72514 0.68628 0.88727 0.90105 0.91152 0.17165 0.19655 0.21697 0.50990 0.25232 0.51328 0.29097 0.51388 0.30415 0.51305 0.30166 0.50785 0.26451 0.51421 0.28480 0.51159 0.26903 0.51204 0.29432 0.51400 0.29116 0.51377 0.28581 0.51428 0.28100 0.50766 0.23480 0.51389 0.29589 0.51466 0.29143 0.49810 0.20714 0.51130 0.27214 0.51098 0.28125 0.51088 0.27899 0.51046 0.27513 0.51122 0.27353 0.51049 0.27953 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.274278 -0.372567 -0.360680 -0.337008 -0.536818 -0.332327 -0.355586 -0.391774 0.238933 -0.351526 -0.694283 -0.685054 0.237781 0.195752 0.181973 0.185288 0.227641 0.200998 0.219382 0.193642 0.194835 0.200415 0.204717 0.257538 0.190216 0.193909 0.294760 0.216566 0.207775 0.210135 0.214413 0.215252 0.209982 0.00000 4.19057924e-01 -5.34308852e-01 -1.33033497e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0651 -1.3581 -3.3814 3.7964 -70.3722 -77.6079 -80.3612 1.1044 -1.9339 -3.0353 5.7416 -1.4941 -4.2475 1.1044 -1.9339 -3.0353 31.4432 29.0496 -26.1362 6.1957 21.5592 -0.7701 3.8735 3.1204 -5.3116 1.5478 -6305.2275 -448.0968 -291.7182 85.1717 -32.3964 87.3533 -55.6502 -17.6114 -58.0776 -1126.6679 -1088.6065 -121.4402 -17.2068 -8.3486 27.3065 0 -522.9520174 6.023E-9 5.512E-6 4.26874,-1.1108573,-3.1578827,0.8211195,-1.437798,-2.2566786 C01 [X(C10H21N1O1)] 0.4190579 -0.5343089 -1.330335 @ -0.000005884 0.000006294 -0.000006345 0.000000542 -0.000004517 -0.000008890 0.000013969 -0.000010154 -0.000011723 0.000004989 -0.000005898 0.000003466 -0.000020128 0.000002506 0.000005618 0.000006081 -0.000001492 0.000000794 -0.000005824 0.000006495 -0.000002834 -0.000007664 0.000004779 -0.000002094 0.000004940 0.000002529 0.000011282 -0.000004800 0.000009886 0.000000131 -0.000000787 -0.000004836 -0.000002441 0.000006779 -0.000005255 0.000010488 -0.000005595 0.000006789 -0.000000401 -0.000003105 -0.000001296 -0.000006298 0.000000951 -0.000004664 0.000000403 -0.000000565 0.000000461 0.000002922 0.000005034 0.000002211 0.000001944 0.000006253 -0.000004020 -0.000001036 -0.000001821 0.000008191 0.000001309 0.000000498 0.000005706 -0.000001311 0.000000268 -0.000005983 -0.000007124 0.000000138 0.000000879 -0.000004687 0.000000078 -0.000001390 -0.000006267 -0.000000250 0.000003501 -0.000009556 -0.000000528 -0.000004873 0.000003383 0.000000760 -0.000003225 0.000005347 0.000002051 -0.000002181 -0.000001447 0.000000654 -0.000004353 -0.000003074 0.000000805 -0.000007692 -0.000000619 0.000002112 -0.000002461 0.000002619 -0.000002160 0.000007261 0.000009833 0.000001893 0.000001410 0.000010506 0.000000318 0.000005393 0.000006099 150.11309999999997 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000252522 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28508.inp" -scrdir="/scratch/" chk=000252522-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 000252522 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000402 0.000079 0.094180 0.030088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.4061731567 162 372 162 48 48 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 33 33 33 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327205 0.000000 2.974052 3.672206 0.000000 4.420143 4.964335 1.543880 0.000000 2.459180 2.473762 1.547239 2.575335 0.000000 3.720242 2.529184 6.004405 7.296673 4.731456 0.000000 5.384491 6.215354 2.574631 1.546049 3.957479 8.575542 0.000000 2.856944 1.474018 4.943859 6.335017 3.869073 1.546749 7.498395 0.000000 1.270201 1.388415 2.552549 3.931305 1.533694 3.465422 5.124197 2.507798 0.000000 4.865852 3.137569 6.646534 7.758035 5.213969 1.546034 9.153880 2.595460 4.275589 0.000000 6.804701 7.513556 3.955435 2.576787 5.152122 9.868505 1.543927 8.864518 6.468214 10.319234 0.000000 6.003357 4.563673 7.920988 8.967965 6.447283 2.571000 10.403143 3.965949 5.549111 1.544022 11.514588 0.000000 2.615811 4.012969 1.106168 2.188755 2.162414 6.099524 2.827673 5.093208 2.698420 6.947916 4.263214 8.149612 0.000000 3.272914 3.725014 1.108877 2.182837 2.182205 6.161755 2.802879 4.898368 2.837020 6.827927 4.246977 8.214544 1.774430 0.000000 5.007468 5.050168 2.186915 1.110747 2.808436 7.446809 2.179401 6.487425 4.266878 7.707038 2.802692 8.942656 3.105830 2.551483 0.000000 4.607817 5.281116 2.179964 1.110583 2.808865 7.413257 2.179580 6.648465 4.186476 7.837320 2.802178 8.909234 2.535096 3.097767 1.777219 0.000000 2.845725 3.085778 2.172869 2.762817 1.108983 4.951041 4.216007 4.402173 2.145173 5.354281 5.226775 6.390901 2.533593 3.089424 3.071080 2.536435 0.000000 3.352100 2.552307 2.195923 2.859849 1.108425 4.888704 4.288179 4.024946 2.193662 5.075217 5.330207 6.362934 3.089597 2.524133 2.642337 3.208143 1.781868 0.000000 3.371244 2.770686 5.794117 7.036361 4.520475 1.107409 8.324628 2.172902 3.303210 2.186981 9.585268 2.818038 5.760370 6.131320 7.297452 7.007025 4.524904 4.861880 0.000000 4.382864 3.453427 6.890443 8.250840 5.714102 1.109464 9.462443 2.163892 4.344568 2.178041 10.807070 2.788693 6.896361 6.975992 8.446788 8.396681 5.969699 5.918170 1.778407 0.000000 5.557621 6.243112 2.801860 2.178584 4.241864 8.684126 1.109192 7.466480 5.270264 9.281491 2.181952 10.623627 3.154154 2.572587 2.532923 3.093578 4.749785 4.457091 8.561406 9.523632 0.000000 5.198650 6.428719 2.794063 2.176828 4.239908 8.653084 1.108810 7.604221 5.203109 9.387514 2.182310 10.593338 2.592590 3.112092 3.092137 2.531880 4.421460 4.811517 8.313364 9.476943 1.773959 0.000000 3.756222 2.109406 5.510873 6.878760 4.521544 2.188624 7.990280 1.108024 3.301754 2.835971 9.352786 4.261676 5.777424 5.270967 6.911987 7.317458 5.193513 4.473903 3.093939 2.523174 7.823786 8.181285 0.000000 2.406021 2.073156 4.886428 6.377570 4.067793 2.182828 7.391722 1.104000 2.558326 3.536666 8.836280 4.749985 4.816973 4.805156 6.696034 6.711615 4.624717 4.464419 2.504253 2.462490 7.338745 7.350558 1.793771 0.000000 5.437573 3.467407 7.067412 8.195431 5.701615 2.180146 9.549905 2.813191 4.774414 1.110180 10.729373 2.181916 7.455815 7.089180 8.052738 8.399845 6.008716 5.421293 3.098999 2.536053 9.560350 9.851752 2.600100 3.806231 0.000000 4.689203 2.827559 6.040443 7.006280 4.539665 2.183684 8.460505 2.849650 3.885527 1.109411 9.532341 2.176612 6.453356 6.301120 6.873701 7.040358 4.602925 4.281191 2.534937 3.095694 8.642330 8.773059 3.189230 3.859823 1.780219 0.000000 3.225963 1.020705 3.879233 4.963124 2.587375 2.997321 6.292251 2.161293 2.080947 3.098630 7.473768 4.556692 4.457874 3.903535 4.824294 5.302272 3.191544 2.219926 3.357843 3.978574 6.301035 6.671244 2.443412 2.982225 3.281394 2.537209 0.000000 7.552121 8.392989 4.772565 3.539709 6.090661 10.761873 2.203654 9.695276 7.319473 11.284046 1.105576 12.507179 4.953219 4.930221 3.818234 3.818875 6.221419 6.311142 10.486652 11.661637 2.528304 2.530931 10.157581 9.588467 11.672334 10.534392 8.401165 0.000000 7.233907 7.609066 4.282590 2.843890 5.312059 10.019080 2.198822 9.011361 6.714760 10.321788 1.106651 11.536265 4.828862 4.478594 2.616533 3.164080 5.436358 5.258059 9.817534 10.995502 2.549907 3.109047 9.413754 9.103766 10.661001 9.476943 7.422137 1.787235 0.000000 6.961735 7.765844 4.279263 2.845246 5.313566 9.994968 2.198209 9.128996 6.664261 10.421490 1.106492 11.512112 4.480824 4.811895 3.167880 2.617645 5.153823 5.567213 9.603587 10.957486 3.108372 2.547394 9.717167 9.115169 10.928286 9.601086 7.744192 1.786950 1.786101 0.000000 5.845414 4.744600 7.808147 8.798295 6.335404 2.837928 10.241371 4.293832 5.496298 2.197150 11.313155 1.106098 7.947750 8.238728 8.855247 8.612128 6.104153 6.377991 2.634261 3.150575 10.569303 10.364637 4.829077 4.955887 3.107777 2.538443 4.836297 12.313657 11.398823 11.212065 0.000000 6.870850 5.234436 8.521068 9.457028 7.006664 3.535984 10.934564 4.791637 6.276220 2.204463 11.961878 1.105458 8.855110 8.813797 9.317322 9.385341 6.924536 6.773939 3.834319 3.805826 11.158028 11.212637 4.957665 5.676823 2.528578 2.526294 5.029443 12.985718 11.893641 11.949490 1.787523 0.000000 6.462538 5.154953 8.632107 9.777657 7.218622 2.832353 11.164017 4.270228 6.160009 2.197283 12.345080 1.106279 8.785013 8.861050 9.805499 9.760648 7.228195 7.199220 3.177416 2.595218 11.338180 11.297213 4.463037 4.913393 2.548229 3.103964 5.269975 13.306575 12.407902 12.373858 1.785123 1.787500 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,10,4,6,3,5,8,9,2,1/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s2s6;s1s2s5;s6;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6248187 0.2275066 0.2181377 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= 6555 NPrTT= 32193 LenC2= 5689 LenP2D= 18437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.57D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.573018819466 -522.535122108954 0.037896710512 -522.798305205182 -0.263183096228 -522.621291202315 0.177014002867 -522.920712715246 -0.299421512931 -522.950985020666 -0.030272305420 -522.951827558562 -0.000842537896 -522.951992160692 -0.000164602130 -522.952011829229 -0.000019668537 -522.951945536633 0.000066292595 -522.951945655124 -0.000000118490 -522.951945685297 -0.000000030173 -522.951945699850 -0.000000014553 -522.951945700221 -0.000000000372 -522.951945700550 -0.000000000328 -522.951945700572 -0.000000000023 -522.951945700561 0.000000000012 -522.951945701 17 5.201317605328e+02 -2.592908433696e+03 8.614185543055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 939524096 MDV= 852258323 LenX= 852258323 LenY= 852231638 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341105. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.17D+02 4.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 1.99D+01 8.90D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 3.80D-02 1.80D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.15D-05 3.21D-04. 37 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 5.06D-10 2.44D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 2.49D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.211 0.395 107.087 -4.997 -3.330 99.299 189.279 3.599 182.692 -16.455 -20.562 178.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.300S 2018-02-16T00:45:51.000+01:00 -18.72052 -14.02076 -9.99074 -9.92745 -9.90236 -9.89618 -9.89260 -9.88697 -9.88598 -9.88582 -9.88428 -9.87756 -0.93354 -0.83503 -0.72579 -0.71561 -0.68541 -0.65538 -0.61729 -0.57696 -0.54599 -0.52719 -0.51192 -0.51045 -0.45111 -0.42735 -0.41436 -0.40159 -0.39363 -0.38105 -0.37655 -0.36571 -0.35825 -0.34524 -0.34065 -0.32898 -0.32054 -0.31900 -0.30686 -0.29574 -0.28596 -0.28574 -0.28207 -0.28170 -0.27332 -0.27177 -0.20896 -0.19202 -0.01270 0.04840 0.08725 0.09121 0.09375 0.09929 0.11129 0.11644 0.12498 0.13454 0.13958 0.14277 0.15028 0.15333 0.15923 0.16654 0.16756 0.17152 0.17764 0.18163 0.18256 0.19015 0.19523 0.19683 0.20448 0.21329 0.21626 0.22409 0.23678 0.24021 0.24771 0.25558 0.26220 0.26745 0.27720 0.28036 0.28650 0.29716 0.30387 0.30693 0.31940 0.32824 0.34029 0.34360 0.35205 0.36344 0.37639 0.38315 0.39262 0.41191 0.42360 0.42885 0.44704 0.45768 0.47213 0.48689 0.49224 0.49677 0.51458 0.52572 0.53163 0.57580 0.61952 0.66772 0.69099 0.71539 0.78313 0.78826 0.82985 0.84723 0.86425 0.87891 0.90882 0.92930 0.94465 0.94772 0.97948 0.99599 1.00383 1.00779 1.01997 1.03134 1.04728 1.06138 1.08292 1.08613 1.09368 1.11555 1.13604 1.14020 1.14391 1.17114 1.19199 1.20564 1.21269 1.22495 1.24567 1.33764 1.37431 1.45821 1.47775 1.70984 22.43201 22.49004 22.53681 22.58702 22.59605 22.63853 22.64242 22.66036 22.66965 22.68179 31.48568 41.57371 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.274294 -0.372557 -0.360722 -0.336978 -0.536675 -0.332101 -0.355492 -0.391897 0.238843 -0.351328 -0.694326 -0.685175 0.237775 0.195755 0.181959 0.185269 0.227600 0.200944 0.219330 0.193575 0.194813 0.200391 0.204742 0.257571 0.190147 0.193861 0.294801 0.216570 0.207777 0.210135 0.214424 0.215270 0.209991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.274294 -0.077756 0.072808 0.030251 -0.108130 0.080804 0.039712 0.070416 0.238843 0.032681 -0.059844 -0.045489 0.00000 -4.29308447e-01 -1.09047102e+00 9.25933591e-01 1.55210554e+02 3.95172445e-01 1.07087469e+02 -4.99747260e+00 -3.33003530e+00 9.92987522e+01 -26.9509 -18.3417 -3.6448 -2.2072 -0.0004 -0.0002 0.0004 22.4794 39.5261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.9579 19.8168 39.5059 42.5758 69.9327 91.0757 102.4987 122.8003 139.5009 189.0140 228.0690 230.5316 232.4797 276.2911 295.0244 347.3070 398.5188 445.9494 516.2261 553.4452 597.9364 692.8327 725.6362 736.0617 755.4741 803.5658 834.5176 848.0627 879.2594 902.6498 950.7308 965.6231 974.1069 1006.8852 1042.6243 1060.1637 1076.4181 1079.4836 1108.7003 1114.4197 1126.6143 1134.7724 1191.8947 1214.0382 1227.4798 1241.6379 1259.0474 1265.5372 1285.5351 1286.3764 1291.2461 1306.8710 1313.8349 1343.4352 1350.0599 1354.2260 1365.5375 1387.1408 1391.1461 1443.9665 1448.4184 1457.9052 1464.8395 1469.8388 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