Gaussian 09 GINC-KIMIK2029 CBGUSER 000282261 EM64L-G09RevD.01 25-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5833.inp" -scrdir="/scratch/" chk=000282261.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 000282261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 4 10 11 7 13 26 5 7 15 6 16 17 8 18 19 20 21 9 22 23 12 24 25 27 28 29 30 31 32 14 33 14 34 1.2234 1.5086 1.4975 1.4928 1.4748 1.4013 1.0198 1.5433 1.5606 1.1226 1.5344 1.1056 1.1118 1.534 1.1117 1.1086 1.1157 1.1153 1.5377 1.1078 1.1076 1.4985 1.1105 1.1123 1.0995 1.1022 1.1031 1.1042 1.1021 1.0991 1.3352 1.0941 1.4862 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 10 7 7 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 3 3 3 4 4 20 6 6 6 9 9 22 8 8 8 12 12 24 2 2 2 27 27 28 2 2 2 30 30 31 9 9 14 1 1 3 12 12 13 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 26 26 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 3 14 14 13 34 34 110.1851 113.1275 109.0812 125.0944 116.373 117.0827 113.54 105.7776 111.1522 110.4059 107.1295 108.7878 113.9991 110.1662 107.6453 110.0555 109.734 104.8097 113.0374 109.7034 109.5732 109.6073 109.7838 104.8116 111.7807 110.8941 108.5134 109.1002 110.1734 106.2296 113.1302 109.0937 109.9527 109.6768 108.9234 105.8039 111.6656 109.7918 109.6392 109.3745 111.2372 104.9126 114.8885 108.6608 109.5218 108.303 108.3766 106.7853 108.8214 109.2522 114.9731 106.5026 108.7598 108.2009 124.9095 114.6422 120.4445 117.5987 124.0959 118.1784 124.3454 122.2804 113.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 13 26 26 26 7 7 26 26 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 24 24 25 25 9 9 33 33 1 1 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 7 15 5 7 15 27 28 29 27 28 29 30 31 32 30 31 32 4 20 21 4 20 21 1 14 1 14 6 16 17 6 16 17 6 16 17 3 20 21 3 20 21 3 20 21 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 14 33 14 33 14 33 13 34 13 34 12 34 12 34 163.8033 -74.9786 42.9372 41.4082 162.6264 -79.4579 -65.5447 172.9831 56.6789 59.2041 -62.2681 -178.5724 -69.3726 174.7195 52.8735 167.619 51.711 -70.135 106.9638 -15.0225 -131.3381 -58.8407 179.1729 62.8574 -168.7329 15.1941 -3.019 -179.092 56.1503 -68.1413 178.12 -62.4377 173.2707 59.532 179.2527 54.9612 -58.7776 171.1928 -65.796 50.4563 -65.5824 57.4288 173.6811 51.7076 174.7188 -69.0288 148.6534 25.9957 -88.5567 -86.9957 150.3466 35.7942 27.8418 -94.8159 150.6317 -63.2771 174.3568 58.745 59.4341 -62.932 -178.5438 174.0502 51.6841 -63.9277 -57.1421 -178.6304 66.61 64.8982 -56.5901 -171.3497 -179.7385 58.7732 -55.9865 112.2426 -67.0421 -126.0279 54.6874 -10.6028 170.1125 2.9505 179.4442 -177.8036 -1.31 82.067 -94.7058 -102.1361 81.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7355 LenP2D= 24797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00329 0.00437 0.00497 0.00691 0.00870 0.00910 0.01066 0.01194 0.01307 0.01622 0.01956 0.02016 0.02398 0.02960 0.03433 0.03566 0.03793 0.04069 0.04553 0.04704 0.04756 0.05103 0.05333 0.05493 0.05720 0.06213 0.06747 0.06819 0.07058 0.07278 0.07308 0.08504 0.08525 0.08618 0.08726 0.09379 0.09546 0.10229 0.12186 0.12439 0.12943 0.13704 0.13784 0.14993 0.15582 0.15906 0.15996 0.16005 0.16017 0.16054 0.16083 0.16195 0.16837 0.19646 0.20328 0.21363 0.21746 0.22682 0.23130 0.25444 0.25901 0.26762 0.28200 0.28627 0.28842 0.29439 0.30582 0.31541 0.32032 0.32080 0.32197 0.32380 0.32411 0.32471 0.32551 0.32755 0.32839 0.32874 0.32891 0.33062 0.33156 0.33274 0.33449 0.33493 0.33533 0.33760 0.34344 0.34588 0.34774 0.35669 0.36756 0.44219 0.44412 0.57614 0.86173 RFO step: Lambda=-1.58078049D-07. 1 2 0.00118609 0.00000087 0.00000061 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.40399 2.82157 2.80154 2.80026 2.77840 2.62719 1.93796 2.93503 2.95722 2.13172 2.93256 2.09074 2.08849 2.92836 2.08840 2.09227 2.08313 2.08740 2.95102 2.09571 2.09583 2.86055 2.09429 2.08772 2.11740 2.08624 2.08298 2.08197 2.08664 2.11629 2.56977 2.08072 2.85908 2.07686 1.98880 1.96433 1.92220 2.23171 2.05688 1.99388 1.95765 1.92280 1.91499 1.93075 1.87056 1.86398 2.00282 1.91607 1.85553 1.92093 1.92252 1.83782 1.99130 1.91425 1.91497 1.89662 1.90300 1.83728 1.97468 1.89730 1.88773 1.90686 1.91652 1.87824 1.98911 1.89671 1.92428 1.90138 1.88932 1.85851 1.96580 1.89043 1.92650 1.90747 1.91508 1.85500 1.97710 1.89929 1.94261 1.88126 1.89115 1.86840 1.93367 1.90299 1.97630 1.87613 1.88716 1.88441 2.19164 2.02949 2.06138 2.10678 2.12831 2.04758 2.16890 2.09580 2.01533 -3.12163 -0.96268 1.08467 0.95693 3.11587 -1.11996 -0.95631 -3.04841 1.17986 1.27021 -0.82189 -2.87680 -1.08608 3.13574 1.03761 2.95711 0.89574 -1.20239 1.92428 -0.19729 -2.23184 -1.17415 2.98747 0.95292 -3.08248 0.09297 0.01725 -3.09048 0.93848 -1.23549 3.06816 -1.21601 2.89320 0.91368 3.04131 0.86734 -1.11219 3.12231 -1.04470 1.01146 -0.98640 1.12979 -3.09724 1.04356 -3.12344 -1.06728 2.59484 0.46272 -1.54736 -1.51694 2.63412 0.62405 0.50194 -1.63018 2.64293 -1.09780 3.06163 1.03081 1.04396 -1.07979 -3.11061 3.03787 0.91412 -1.11670 -0.95077 -3.06258 1.19639 1.17039 -0.94142 -2.96562 -3.09855 1.07283 -0.95138 1.90843 -1.19279 -2.27272 0.90925 -0.24511 2.93685 0.10437 -3.12656 -3.07826 -0.02601 1.42269 -1.63328 -1.75321 1.47400 0.00008 0.00010 -0.00003 -0.00004 0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00004 0.00005 -0.00009 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00004 0.00004 0.00003 -0.00011 0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00001 0.00001 0.00000 0.00003 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0.00022 0.00031 -0.00046 -0.00052 -0.00058 -0.00036 -0.00042 -0.00049 -0.00055 -0.00061 -0.00068 -0.00011 -0.00012 -0.00023 -0.00002 -0.00003 -0.00014 -0.00010 -0.00012 -0.00023 0.00005 -0.00001 0.00006 0.00009 0.00003 0.00010 0.00006 0.00000 0.00008 0.00006 0.00006 0.00010 0.00013 0.00013 0.00017 0.00010 0.00010 0.00014 -0.00019 -0.00021 -0.00028 -0.00029 -0.00025 -0.00027 0.00017 0.00014 0.00019 0.00016 -0.00078 -0.00076 -0.00020 -0.00018 0.00011 0.00038 -0.00012 -0.00005 -0.00002 0.00010 0.00001 -0.00015 -0.00024 0.00006 0.00003 -0.00003 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00011 -0.00001 -0.00003 0.00008 0.00002 0.00000 -0.00006 0.00004 0.00005 0.00009 0.00002 0.00000 0.00001 0.00009 0.00021 -0.00032 0.00022 0.00003 -0.00020 -0.00007 -0.00023 0.00032 -0.00025 0.00016 0.00011 -0.00003 0.00004 -0.00006 0.00000 0.00000 0.00005 -0.00008 -0.00009 -0.00002 0.00000 0.00009 0.00012 -0.00009 0.00003 -0.00005 0.00016 -0.00003 -0.00002 -0.00012 0.00001 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0.00139 0.00056 0.00049 0.00058 0.00005 -0.00105 0.00084 -0.00026 -0.00027 -0.00036 -0.00032 0.00029 0.00020 0.00025 0.00031 0.00021 0.00026 -0.00037 -0.00033 -0.00035 -0.00071 -0.00067 -0.00068 -0.00078 -0.00074 -0.00076 -0.00019 -0.00008 -0.00027 -0.00007 0.00004 -0.00015 -0.00010 0.00001 -0.00018 0.00048 0.00042 0.00048 0.00036 0.00029 0.00035 0.00051 0.00045 0.00051 -0.00047 -0.00044 -0.00038 -0.00043 -0.00039 -0.00033 -0.00036 -0.00032 -0.00026 0.00040 0.00027 0.00035 0.00022 0.00027 0.00014 -0.00011 -0.00007 0.00002 0.00007 0.00015 0.00010 0.00127 0.00122 2.40412 2.82184 2.80143 2.80017 2.77844 2.62730 1.93794 2.93491 2.95703 2.13180 2.93260 2.09072 2.08848 2.92844 2.08841 2.09229 2.08311 2.08735 2.95105 2.09569 2.09584 2.86064 2.09428 2.08769 2.11746 2.08626 2.08298 2.08189 2.08668 2.11633 2.56988 2.08073 2.85900 2.07686 1.98880 1.96485 1.92181 2.23183 2.05693 1.99374 1.95773 1.92252 1.91540 1.93042 1.87059 1.86410 2.00303 1.91607 1.85538 1.92089 1.92247 1.83784 1.99116 1.91422 1.91504 1.89663 1.90297 1.83742 1.97453 1.89734 1.88775 1.90697 1.91661 1.87813 1.98913 1.89671 1.92415 1.90142 1.88938 1.85852 1.96596 1.89034 1.92653 1.90742 1.91505 1.85498 1.97700 1.89922 1.94270 1.88129 1.89108 1.86854 1.93373 1.90278 1.97625 1.87623 1.88732 1.88436 2.19176 2.02948 2.06128 2.10692 2.12821 2.04758 2.16890 2.09586 2.01527 -3.12315 -0.96479 1.08279 0.95550 3.11386 -1.12175 -0.95667 -3.04869 1.17940 1.27023 -0.82179 -2.87688 -1.08606 3.13574 1.03785 2.95704 0.89564 -1.20224 1.92565 -0.19599 -2.23045 -1.17359 2.98796 0.95350 -3.08244 0.09192 0.01809 -3.09074 0.93821 -1.23586 3.06785 -1.21572 2.89340 0.91392 3.04162 0.86755 -1.11193 3.12194 -1.04503 1.01112 -0.98710 1.12911 -3.09792 1.04279 -3.12418 -1.06804 2.59465 0.46264 -1.54763 -1.51701 2.63417 0.62390 0.50184 -1.63017 2.64275 -1.09732 3.06205 1.03129 1.04432 -1.07950 -3.11026 3.03839 0.91457 -1.11619 -0.95124 -3.06302 1.19602 1.16997 -0.94181 -2.96596 -3.09890 1.07250 -0.95164 1.90882 -1.19253 -2.27237 0.90947 -0.24484 2.93699 0.10426 -3.12663 -3.07824 -0.02594 1.42284 -1.63318 -1.75195 1.47522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000019 0.005320 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889662e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 4 10 11 7 13 26 5 7 15 6 16 17 8 18 19 20 21 9 22 23 12 24 25 27 28 29 30 31 32 14 33 14 34 1.2721 1.4931 1.4825 1.4818 1.4703 1.3903 1.0255 1.5531 1.5649 1.1281 1.5518 1.1064 1.1052 1.5496 1.1051 1.1072 1.1023 1.1046 1.5616 1.109 1.1091 1.5137 1.1083 1.1048 1.1205 1.104 1.1023 1.1017 1.1042 1.1199 1.3599 1.1011 1.513 1.099 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 10 7 7 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 3 3 3 4 4 20 6 6 6 9 9 22 8 8 8 12 12 24 2 2 2 27 27 28 2 2 2 30 30 31 9 9 14 1 1 3 12 12 13 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 26 26 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 3 14 14 13 34 34 113.9497 112.548 110.1338 127.8675 117.8508 114.2408 112.1653 110.1683 109.7208 110.6241 107.1754 106.7982 114.7534 109.7827 106.3139 110.0611 110.1525 105.2993 114.0932 109.6784 109.72 108.6685 109.0338 105.2683 113.1406 108.7071 108.159 109.2549 109.8087 107.615 113.9677 108.6732 110.2534 108.9412 108.25 106.4846 112.6323 108.3136 110.3802 109.2903 109.7258 106.2837 113.2793 108.8215 111.3031 107.7884 108.3552 107.0516 110.7909 109.0333 113.2334 107.4945 108.1263 107.9687 125.5717 116.2812 118.1086 120.7094 121.9433 117.3177 124.2687 120.0805 115.4697 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 13 26 26 26 7 7 26 26 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 24 24 25 25 9 9 33 33 1 1 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 5 7 15 5 7 15 27 28 29 27 28 29 30 31 32 30 31 32 4 20 21 4 20 21 1 14 1 14 6 16 17 6 16 17 6 16 17 3 20 21 3 20 21 3 20 21 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 14 33 14 33 14 33 13 34 13 34 12 34 12 -178.8561 -55.1577 62.1471 54.828 178.5264 -64.1688 -54.7924 -174.6609 67.6009 72.7779 -47.0906 -164.8288 -62.2276 179.6646 59.4504 169.4301 51.3223 -68.8919 110.253 -11.304 -127.8751 -67.2737 171.1694 54.5982 -176.6132 5.3269 0.9885 -177.0714 53.7708 -70.7886 175.7928 -69.6722 165.7684 52.3497 174.254 49.6946 -63.724 178.8949 -59.8568 57.9525 -56.5163 64.732 -177.4587 59.7918 -178.9599 -61.1507 148.6733 26.5117 -88.6571 -86.9142 150.9242 35.7555 28.7591 -93.4025 151.4287 -62.8994 175.4184 59.0611 59.8147 -61.8675 -178.2247 174.0573 52.3751 -63.9822 -54.4753 -175.473 68.5484 67.0586 -53.9391 -169.9177 -177.5338 61.4685 -54.5101 109.3448 -68.3421 -130.2171 52.096 -14.0438 168.2693 5.9801 -179.1387 -176.3713 -1.4901 81.5141 -93.5802 -100.4516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.843752 0.000000 2.246940 3.775418 0.000000 4.454961 1.508650 2.513709 0.000000 4.345605 2.552961 3.054707 1.543305 0.000000 4.839008 3.064401 3.761315 2.581192 1.534423 0.000000 3.623182 2.447855 1.474809 1.560640 2.548913 3.091833 0.000000 4.756519 4.578052 4.402377 3.874450 2.559297 1.534036 4.170070 0.000000 3.530114 5.250254 3.816535 4.219714 3.114057 2.563395 4.077322 1.537691 0.000000 6.486250 1.497517 4.267858 2.465298 3.843924 4.523905 3.022911 6.016834 6.536877 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0.21910 1.17428 0.81431 0.73369 0.69743 0.89662 0.86501 0.92015 0.17950 0.14891 0.21661 1.17445 0.81405 0.76037 0.47490 0.74789 0.93405 0.90598 0.22360 0.00854 0.07924 1.17451 0.81398 0.79553 0.25294 0.84311 0.81077 0.85418 0.05026 0.17019 0.15104 1.17434 0.81406 0.75540 0.47825 0.80562 0.93223 0.90047 0.26144 0.03071 0.13657 0.51388 0.29661 0.51655 0.25466 0.51220 0.26618 0.51341 0.26645 0.51711 0.28746 0.50677 0.24964 0.51424 0.27190 0.51487 0.28242 0.51472 0.27724 0.50984 0.27794 0.51254 0.26437 0.49546 0.20542 0.51565 0.28448 0.51408 0.25602 0.51658 0.26294 0.51603 0.24618 0.51415 0.26376 0.51668 0.28036 0.51786 0.25244 0.51355 0.24333 4.0629 1.5047 -0.7150 4.3912 -94.1878 -83.9842 -86.3048 -10.2910 8.5801 2.3378 -6.0289 4.1747 1.8541 -10.2910 8.5801 2.3378 38.9972 -6.4762 -0.7682 3.3042 23.8374 -18.5402 -12.4322 -2.9480 -2.4341 -7.9829 -2663.3932 -1207.9757 -346.7204 -34.5468 29.9207 21.7481 -19.3370 15.3971 -10.4587 -655.4832 -497.8101 -252.6227 32.0896 14.9233 6.0364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.990961 0.000000 2.314628 3.826678 0.000000 4.621200 1.493113 2.533565 0.000000 4.469361 2.528143 3.001200 1.553149 0.000000 4.971620 3.040855 3.777159 2.615130 1.551845 0.000000 3.706177 2.507883 1.470263 1.564895 2.563863 3.206606 0.000000 4.857849 4.572370 4.398824 3.928754 2.602481 1.549621 4.276724 0.000000 3.610393 5.277575 3.819508 4.305635 3.184259 2.608832 4.177182 1.561614 0.000000 6.615029 1.482512 4.313294 2.494863 3.871508 4.430650 2.942741 5.945713 6.491845 0.000000 7.045858 1.481836 5.004764 2.474279 2.946568 3.469698 3.848981 4.929542 5.924619 2.430235 0.000000 3.283729 5.239192 3.435013 4.365790 3.714800 3.057935 3.739467 2.559168 1.513736 6.220352 6.195361 0.000000 1.272134 4.875470 1.390251 3.606135 3.581317 3.972768 2.569803 4.114771 3.095109 5.511124 6.017525 2.540714 0.000000 2.438033 5.015817 2.480412 4.036874 3.838366 3.610558 2.994973 3.577771 2.556469 5.739234 6.187820 1.359862 1.512960 0.000000 4.790094 2.153740 2.760315 1.128056 2.172448 3.549853 2.177555 4.734009 5.008052 2.783405 2.774421 5.189767 3.985275 4.750562 0.000000 5.310889 2.872843 3.929028 2.190779 1.106374 2.193210 3.511322 3.081675 3.892485 4.240440 2.719165 4.672494 4.556476 4.899894 2.429950 0.000000 3.566504 3.442746 2.528869 2.144304 1.105183 2.193492 2.683942 2.661671 2.718826 4.632830 3.967334 3.367726 2.888319 3.410847 2.469815 1.758057 0.000000 4.850202 2.924019 3.531987 2.659427 2.187363 1.105133 2.781909 2.172322 2.840790 4.103426 3.726902 2.700332 3.702848 3.081081 3.746568 3.059291 2.756680 0.000000 6.069944 3.050363 4.745666 3.105040 2.189426 1.107184 3.967253 2.178591 3.546838 4.472978 3.079993 4.038391 5.056807 4.653370 4.002243 2.391880 3.062778 1.758298 0.000000 3.948003 2.748051 2.101543 2.191303 2.834187 2.897239 1.102345 3.907616 3.840342 3.267523 4.126168 3.137613 2.686030 2.505822 3.094999 3.880378 3.069397 2.140752 3.650393 0.000000 4.329261 2.742414 2.096215 2.200140 3.520373 4.203913 1.104604 5.356471 5.256081 2.574111 4.141026 4.691742 3.292164 3.785333 2.508884 4.349814 3.694707 3.698155 4.843885 1.781091 0.000000 5.666152 5.146750 5.256560 4.742204 3.538409 2.175237 5.011523 1.109001 2.189251 6.486465 5.473875 2.860137 4.887143 4.053227 5.648155 3.989637 3.733922 2.502639 2.447524 4.442768 6.045161 0.000000 5.351477 5.046036 5.004425 4.367392 2.857201 2.195730 4.971929 1.109064 2.180233 6.488519 5.127558 3.494172 4.777632 4.477949 4.993243 2.952932 2.842330 3.096487 2.547158 4.784032 6.054139 1.777055 0.000000 4.176909 6.348479 4.808242 5.396202 4.195979 3.539853 5.267839 2.180473 1.108251 7.587381 6.915937 2.151283 3.913697 3.308402 6.062972 4.776688 3.689070 3.812614 4.342388 4.901000 6.336699 2.461722 2.500504 0.000000 2.936002 5.235647 3.314187 4.036417 2.940999 2.939373 3.950728 2.204716 1.104773 6.410431 5.867052 2.154253 2.641793 2.691300 4.518451 3.583388 2.140711 3.313948 3.941840 3.906111 5.014448 3.103389 2.485210 1.770692 0.000000 2.466132 4.257060 1.025523 2.908704 3.464516 4.517634 2.149921 5.131914 4.541094 4.612266 5.315971 4.332100 2.038439 3.386779 2.717403 4.202143 2.886463 4.419605 5.441051 3.014424 2.466134 6.073181 5.585065 5.476830 3.842047 0.000000 6.722253 2.183189 4.424374 2.776711 4.237284 5.106250 3.270847 6.576982 7.025126 1.120480 2.842236 6.834468 5.748850 6.242716 2.595648 4.480801 4.859512 4.910760 5.220354 3.890226 2.741288 7.241639 7.018746 8.127936 6.775773 4.469573 0.000000 7.668791 2.114874 5.382172 3.430800 4.641710 5.008627 3.973012 6.553787 7.266828 1.103991 2.562144 7.005908 6.531792 6.627377 3.747112 4.885428 5.519013 4.679656 4.825451 4.135157 3.617780 6.972782 7.076945 8.338057 7.281767 5.713590 1.797243 0.000000 6.297035 2.144805 4.038799 2.836221 4.246733 4.650441 2.664351 6.088670 6.443620 1.102264 3.387458 5.920759 5.159547 5.288604 3.268141 4.844043 4.880483 4.083707 4.850599 2.816357 2.060295 6.573752 6.780634 7.535876 6.418811 4.435221 1.802310 1.774105 0.000000 7.011474 2.137439 5.198777 2.760262 2.605578 2.886841 4.186590 4.205436 5.379126 3.390669 1.101730 5.853484 6.020291 6.078117 3.195105 2.179798 3.664312 3.397011 2.296393 4.339502 4.720541 4.704515 4.270804 6.283532 5.394635 5.584916 3.871716 3.551408 4.227300 0.000000 8.003783 2.117147 5.902661 3.420479 3.959548 4.223446 4.624199 5.692297 6.776392 2.596932 1.104201 6.951008 6.916644 6.961228 3.763644 3.761045 5.013496 4.342578 3.652339 4.767865 4.772129 6.079439 5.934242 7.749916 6.827024 6.256529 3.121379 2.237555 3.549496 1.778899 0.000000 7.250349 2.181574 5.226869 2.783663 3.319170 4.204777 4.237591 5.574332 6.471996 2.808676 1.119893 6.848944 6.343966 6.753244 2.613057 2.865829 4.178484 4.582755 3.926767 4.756209 4.436747 6.248316 5.627651 7.458336 6.236320 5.324663 2.769342 3.017531 3.858978 1.798800 1.798996 0.000000 4.253381 5.785347 4.384281 5.132602 4.507160 3.539964 4.494291 2.961970 2.231530 6.733945 6.729161 1.101070 3.519391 2.114821 6.057593 5.438974 4.328859 3.028501 4.343702 3.692710 5.373747 2.835831 3.956662 2.530707 3.114998 5.330081 7.467921 7.410009 6.368534 6.350923 7.363931 7.499944 0.000000 3.058096 5.438988 3.025988 4.638965 4.695638 4.385069 3.369318 4.471430 3.543064 5.942962 6.732501 2.134304 2.219689 1.099029 5.382536 5.790213 4.389074 3.641229 5.345701 2.722812 3.910473 4.782214 5.447874 4.200612 3.780998 3.918859 6.493420 6.782703 5.306755 6.731254 7.400113 7.355259 2.429688 0.000000 0.9878489 0.4791501 0.3697090 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 38580 LenC2= 7344 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.18D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.697577630182 -614.690549036140 0.007028594042 -614.892776800675 -0.202227764535 -614.108908160846 0.783868639829 -614.946351741588 -0.837443580741 -615.017486917445 -0.071135175858 -615.021471928121 -0.003985010676 -615.021731951718 -0.000260023597 -615.021822712441 -0.000090760723 -615.021825937019 -0.000003224578 -615.022065725918 -0.000239788899 -615.022065970645 -0.000000244726 -615.022065949858 0.000000020787 -615.022066157650 -0.000000207793 -615.022066178774 -0.000000021124 -615.022066179111 -0.000000000337 -615.022066179164 -0.000000000053 -615.022066179166 -0.000000000002 -615.022066179 18 6.122537960105e+02 -3.371943686175e+03 1.174384396430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59847613e+00 5.91994009e-01 -2.81304046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056665774 -0.015809937 0.042856222 0.008107379 -0.004372686 0.015159064 0.007348632 0.016050021 -0.019158433 0.001643291 -0.000051806 -0.010258009 -0.000240382 -0.002372167 0.005182979 0.004357667 0.002409329 -0.008308131 0.000365707 -0.007896671 -0.002153681 0.002031248 0.011436795 -0.000269085 -0.006026966 -0.000127471 0.012486145 -0.005997973 0.005798800 -0.015680352 -0.006158192 0.004356974 -0.013885636 -0.006260755 0.018265070 0.001024889 0.049469828 -0.004007021 -0.016378493 0.002341074 -0.017609744 -0.010591692 0.001643808 -0.000997262 -0.000854971 0.001186360 -0.000162013 0.000389122 0.004288052 -0.001748285 -0.002519041 -0.000716367 0.004243720 0.003593112 -0.002686111 0.001099464 -0.000002792 -0.000150697 -0.006956161 0.008739658 -0.002967521 0.005473133 0.002642346 -0.000660600 0.000332319 -0.001052005 0.000187669 0.000383470 0.001177771 0.001518717 0.000770356 -0.001267489 -0.001595111 0.000933301 -0.004934331 -0.004629984 -0.002890908 0.003112041 0.002250375 -0.001346027 0.010741371 0.001911267 0.000433514 -0.000425963 0.002373249 -0.000654917 0.000856165 0.002324027 -0.000678302 0.002477442 0.001381239 -0.001767032 -0.001320938 0.002253150 -0.003232090 0.009791144 -0.001523178 -0.000184584 -0.005137286 -0.000703127 0.000878815 -0.006031142 0.056665774 0.010694863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.033270845882 -615.033381134644 -0.000110288762 -615.033379958149 0.000001176496 -615.033381687191 -0.000001729042 -615.033560991035 -0.000179303844 -615.033561353446 -0.000000362411 -615.033561127580 0.000000225866 -615.033561515882 -0.000000388302 -615.033561527660 -0.000000011778 -615.033561528344 -0.000000000684 -615.033561528575 -0.000000000231 -615.033561528581 -0.000000000006 -615.033561529 12 6.118331324165e+02 -3.353541426730e+03 1.165438474107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13254 0.85917 0.97387 0.86319 1.15281 1.09996 1.11687 0.33366 0.39185 0.33873 1.15941 0.83090 0.83046 0.76175 0.92086 0.97111 1.11005 0.11874 0.11229 0.28412 1.15919 0.83114 0.82686 0.69939 0.95613 1.10371 1.04436 0.05995 0.36779 0.26815 1.17445 0.81405 0.73124 0.57320 0.81629 0.88161 0.86077 0.02582 0.02975 0.07631 1.17428 0.81417 0.71964 0.67183 0.91352 0.86324 0.88736 0.17298 0.08320 0.16421 1.17428 0.81423 0.72212 0.63365 0.87843 0.88908 0.88997 0.10186 0.12015 0.15074 1.17430 0.81417 0.72771 0.67481 0.81473 0.93110 0.89191 0.07868 0.21088 0.14372 1.17433 0.81423 0.72385 0.63694 0.84401 0.87918 0.91742 0.06455 0.16076 0.19144 1.17427 0.81421 0.72397 0.66567 0.88446 0.89970 0.88993 0.12828 0.13946 0.14755 1.17429 0.81432 0.73331 0.69528 0.90661 0.84866 0.92079 0.19305 0.14010 0.20162 1.17429 0.81431 0.73331 0.69676 0.88027 0.89051 0.90453 0.17010 0.17081 0.20050 1.17450 0.81408 0.76071 0.48811 0.73892 0.91924 0.90492 0.23023 -0.00002 0.08344 1.17458 0.81404 0.79268 0.28402 0.83664 0.78745 0.84960 0.04125 0.18231 0.15409 1.17439 0.81409 0.75410 0.49956 0.79810 0.92087 0.88989 0.27406 0.03787 0.12355 0.51192 0.31466 0.51660 0.26075 0.51447 0.25972 0.51490 0.26341 0.51606 0.28454 0.51113 0.24413 0.51743 0.24436 0.51418 0.28758 0.51390 0.28177 0.51090 0.28075 0.51453 0.25925 0.49245 0.20160 0.50831 0.30313 0.51308 0.26847 0.51664 0.24830 0.51621 0.24298 0.51357 0.26745 0.50896 0.29825 0.51520 0.26503 0.51083 0.25426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262639 -0.099686 -0.316675 0.016513 -0.464416 -0.374528 -0.462006 -0.406717 -0.467503 -0.628028 -0.635390 -0.114130 0.083344 -0.286483 0.173418 0.222651 0.225808 0.221694 0.199405 0.244740 0.238212 0.198235 0.204325 0.208349 0.226222 0.305954 0.188559 0.218444 0.235062 0.240812 0.218983 0.192791 0.219770 0.234910 0.00000 1.78881002e+00 4.24320395e-01 -4.12469481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5467 1.0785 -1.0484 4.7890 -96.0352 -83.8462 -85.6743 -10.7969 8.0675 2.8889 -7.5167 4.6724 2.8443 -10.7969 8.0675 2.8889 50.3302 -7.5876 -6.9968 3.3626 27.4265 -23.8249 -10.1256 -5.1137 -3.2451 -6.9268 -2742.7371 -1207.6047 -376.7725 -55.9092 32.8118 10.3452 -10.2305 18.4962 -3.0186 -672.7331 -513.3456 -255.3759 39.0799 20.4617 -1.1751 0 -615.0335615 6.578E-9 2.825E-5 -5.588452,3.4738145,2.1146375,-8.0272568,5.9979895,2.1478495 C01 [X(C11H20N2O1)] 1.78881 0.4243204 -0.4124695 @ -0.000077449 0.000019364 0.000055175 0.000037495 0.000021488 -0.000029231 0.000073655 0.000053854 0.000067170 -0.000067769 -0.000051819 0.000066693 -0.000010257 -0.000032193 -0.000027276 0.000034373 0.000015342 -0.000018808 0.000044554 0.000039152 0.000000012 -0.000035271 0.000021283 -0.000004571 0.000012968 0.000015824 -0.000007067 0.000012436 0.000045138 0.000008857 -0.000005674 0.000010182 -0.000025928 0.000005039 0.000032691 0.000003521 -0.000002471 -0.000064576 -0.000121410 -0.000007182 -0.000042582 0.000030802 -0.000020639 -0.000012042 0.000036212 -0.000005827 0.000007660 -0.000011546 0.000003934 0.000003740 -0.000005129 -0.000001804 -0.000012779 -0.000003718 0.000005999 0.000002657 -0.000004545 0.000002042 -0.000015222 0.000000749 -0.000029841 0.000008177 0.000005033 0.000004392 -0.000007104 -0.000010884 0.000017888 0.000010900 -0.000012937 0.000005570 0.000002640 -0.000008886 -0.000000845 0.000010156 -0.000011178 -0.000015532 0.000017748 -0.000001635 -0.000001733 -0.000013710 0.000022905 0.000007138 0.000004371 0.000014636 0.000004078 -0.000016014 0.000016173 0.000004727 -0.000018251 -0.000019044 0.000009407 -0.000017940 -0.000017301 0.000004957 -0.000010730 -0.000000153 0.000001094 -0.000008166 -0.000007421 -0.000009453 -0.000019234 0.000020732 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000282261 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32230.inp" -scrdir="/scratch/" chk=000282261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000056 0.057018 0.013516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.728660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.2362456692 180 416 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.990961 0.000000 2.314628 3.826678 0.000000 4.621200 1.493113 2.533565 0.000000 4.469361 2.528142 3.001200 1.553149 0.000000 4.971620 3.040855 3.777159 2.615129 1.551845 0.000000 3.706177 2.507883 1.470264 1.564894 2.563863 3.206606 0.000000 4.857849 4.572371 4.398824 3.928754 2.602482 1.549621 4.276724 0.000000 3.610393 5.277575 3.819509 4.305635 3.184260 2.608832 4.177182 1.561613 0.000000 6.615030 1.482511 4.313295 2.494863 3.871508 4.430650 2.942740 5.945713 6.491846 0.000000 7.045857 1.481835 5.004764 2.474279 2.946567 3.469698 3.848980 4.929542 5.924619 2.430235 0.000000 3.283729 5.239193 3.435014 4.365790 3.714801 3.057935 3.739468 2.559168 1.513736 6.220353 6.195361 0.000000 1.272135 4.875470 1.390251 3.606134 3.581317 3.972768 2.569803 4.114771 3.095110 5.511124 6.017524 2.540715 0.000000 2.438033 5.015817 2.480412 4.036874 3.838366 3.610558 2.994973 3.577771 2.556469 5.739235 6.187820 1.359862 1.512960 0.000000 4.790095 2.153739 2.760315 1.128057 2.172448 3.549853 2.177556 4.734009 5.008053 2.783405 2.774420 5.189767 3.985275 4.750562 0.000000 5.310889 2.872842 3.929028 2.190778 1.106373 2.193209 3.511322 3.081676 3.892485 4.240439 2.719165 4.672494 4.556476 4.899894 2.429949 0.000000 3.566504 3.442746 2.528869 2.144304 1.105184 2.193491 2.683942 2.661671 2.718826 4.632830 3.967333 3.367726 2.888319 3.410846 2.469816 1.758057 0.000000 4.850203 2.924019 3.531987 2.659426 2.187363 1.105134 2.781909 2.172322 2.840791 4.103425 3.726902 2.700333 3.702849 3.081081 3.746568 3.059290 2.756680 0.000000 6.069945 3.050363 4.745667 3.105040 2.189426 1.107184 3.967253 2.178592 3.546838 4.472978 3.079993 4.038392 5.056808 4.653371 4.002243 2.391880 3.062779 1.758299 0.000000 3.948003 2.748051 2.101543 2.191302 2.834186 2.897239 1.102345 3.907615 3.840342 3.267523 4.126168 3.137613 2.686029 2.505822 3.094999 3.880377 3.069397 2.140752 3.650393 0.000000 4.329261 2.742413 2.096215 2.200140 3.520373 4.203913 1.104604 5.356471 5.256081 2.574111 4.141026 4.691742 3.292163 3.785333 2.508884 4.349814 3.694707 3.698154 4.843885 1.781091 0.000000 5.666152 5.146750 5.256560 4.742203 3.538409 2.175237 5.011523 1.109001 2.189250 6.486465 5.473875 2.860137 4.887143 4.053227 5.648155 3.989637 3.733922 2.502639 2.447525 4.442768 6.045160 0.000000 5.351477 5.046036 5.004425 4.367392 2.857202 2.195730 4.971929 1.109064 2.180233 6.488519 5.127557 3.494172 4.777633 4.477950 4.993243 2.952932 2.842330 3.096487 2.547158 4.784031 6.054139 1.777054 0.000000 4.176909 6.348479 4.808242 5.396202 4.195980 3.539853 5.267839 2.180473 1.108251 7.587381 6.915937 2.151283 3.913697 3.308402 6.062972 4.776689 3.689070 3.812615 4.342389 4.901000 6.336699 2.461722 2.500504 0.000000 2.936003 5.235647 3.314187 4.036416 2.941000 2.939372 3.950728 2.204716 1.104773 6.410431 5.867051 2.154254 2.641793 2.691300 4.518451 3.583388 2.140711 3.313948 3.941840 3.906110 5.014448 3.103388 2.485210 1.770692 0.000000 2.466132 4.257059 1.025523 2.908704 3.464516 4.517633 2.149922 5.131914 4.541095 4.612267 5.315970 4.332101 2.038439 3.386779 2.717404 4.202143 2.886463 4.419605 5.441051 3.014424 2.466135 6.073181 5.585065 5.476830 3.842047 0.000000 6.722252 2.183188 4.424373 2.776711 4.237283 5.106250 3.270846 6.576982 7.025126 1.120479 2.842236 6.834468 5.748849 6.242715 2.595648 4.480800 4.859512 4.910759 5.220353 3.890226 2.741287 7.241639 7.018745 8.127935 6.775772 4.469573 0.000000 7.668791 2.114875 5.382172 3.430801 4.641710 5.008627 3.973012 6.553788 7.266829 1.103991 2.562145 7.005908 6.531792 6.627377 3.747112 4.885428 5.519013 4.679656 4.825451 4.135157 3.617780 6.972783 7.076945 8.338057 7.281767 5.713590 1.797243 0.000000 6.297035 2.144805 4.038800 2.836222 4.246733 4.650441 2.664351 6.088671 6.443620 1.102265 3.387458 5.920759 5.159547 5.288604 3.268142 4.844043 4.880484 4.083707 4.850599 2.816357 2.060295 6.573753 6.780635 7.535877 6.418811 4.435222 1.802310 1.774105 0.000000 7.011474 2.137439 5.198778 2.760262 2.605577 2.886841 4.186590 4.205436 5.379126 3.390670 1.101730 5.853484 6.020291 6.078117 3.195104 2.179797 3.664312 3.397011 2.296393 4.339502 4.720541 4.704515 4.270804 6.283532 5.394634 5.584916 3.871716 3.551409 4.227301 0.000000 8.003783 2.117147 5.902661 3.420479 3.959548 4.223446 4.624198 5.692298 6.776392 2.596931 1.104201 6.951008 6.916644 6.961228 3.763643 3.761045 5.013497 4.342578 3.652339 4.767865 4.772129 6.079439 5.934242 7.749916 6.827023 6.256529 3.121379 2.237555 3.549496 1.778899 0.000000 7.250349 2.181574 5.226869 2.783662 3.319170 4.204777 4.237590 5.574333 6.471996 2.808675 1.119892 6.848945 6.343966 6.753243 2.613056 2.865829 4.178484 4.582755 3.926767 4.756209 4.436747 6.248316 5.627651 7.458336 6.236319 5.324663 2.769341 3.017531 3.858979 1.798800 1.798996 0.000000 4.253381 5.785347 4.384282 5.132602 4.507161 3.539964 4.494291 2.961970 2.231531 6.733945 6.729161 1.101070 3.519392 2.114821 6.057594 5.438974 4.328859 3.028501 4.343703 3.692710 5.373747 2.835831 3.956662 2.530707 3.114998 5.330081 7.467921 7.410009 6.368534 6.350923 7.363931 7.499944 0.000000 3.058095 5.438988 3.025988 4.638964 4.695638 4.385069 3.369319 4.471430 3.543065 5.942962 6.732501 2.134304 2.219689 1.099029 5.382537 5.790213 4.389073 3.641229 5.345701 2.722813 3.910473 4.782214 5.447874 4.200612 3.780998 3.918859 6.493419 6.782703 5.306755 6.731254 7.400113 7.355259 2.429688 0.000000 C11H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,12,5,14,7,4,13,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,14.1/rA:34O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s8;s2;s2;s9;s1s3;s12s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9878489 0.4791501 0.3697090 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= 7750 NPrTT= 38580 LenC2= 7344 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.18D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.710665888259 -614.649807990344 0.060857897915 -614.872707090845 -0.222899100501 -614.903120299590 -0.030413208744 -615.026113997015 -0.122993697426 -615.031935932814 -0.005821935798 -615.033128230757 -0.001192297943 -615.033322070219 -0.000193839461 -615.033334189714 -0.000012119496 -615.033513026951 -0.000178837237 -615.033512971278 0.000000055673 -615.033513363466 -0.000000392188 -615.033513678057 -0.000000314591 -615.033513721434 -0.000000043377 -615.033513722340 -0.000000000906 -615.033513722463 -0.000000000123 -615.033513722471 -0.000000000009 -615.033513722487 -0.000000000016 -615.033513722 18 6.118333108355e+02 -3.353541553625e+03 1.165438483398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.69D+02 7.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 8.28D+01 3.35D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.43D-01 4.32D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 8.22D-05 5.61D-04. 45 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 4.78D-09 4.88D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 2.33D-13 3.95D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.92D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.294 3.529 136.541 -1.320 1.619 109.049 237.427 2.301 234.136 -13.872 9.684 195.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1951S 2018-04-25T03:11:16.000+02:00 -18.72488 -14.02277 -13.99621 -9.99714 -9.93649 -9.93597 -9.91626 -9.91367 -9.90989 -9.90539 -9.89518 -9.89447 -9.89098 -9.88614 -0.93634 -0.84781 -0.83176 -0.73690 -0.71270 -0.67726 -0.65406 -0.63324 -0.60240 -0.58360 -0.55817 -0.52581 -0.49967 -0.47999 -0.45189 -0.43947 -0.43200 -0.42148 -0.41100 -0.39990 -0.39537 -0.37981 -0.37328 -0.35623 -0.35018 -0.34760 -0.33791 -0.33490 -0.32616 -0.32254 -0.31796 -0.30884 -0.29509 -0.28144 -0.27513 -0.27375 -0.23140 -0.20929 -0.19028 -0.16750 -0.03181 -0.01901 0.06410 0.06937 0.08283 0.08598 0.09795 0.10055 0.10550 0.11629 0.11912 0.12446 0.13290 0.13616 0.14060 0.14787 0.15086 0.15747 0.16568 0.16656 0.17195 0.17672 0.18038 0.18720 0.19432 0.20317 0.21027 0.21745 0.22949 0.23326 0.23980 0.24836 0.25784 0.26530 0.27058 0.28106 0.29579 0.29730 0.31223 0.31915 0.33233 0.33799 0.34383 0.34647 0.34728 0.36219 0.36602 0.38293 0.39195 0.39653 0.40538 0.41333 0.42827 0.43275 0.44851 0.45036 0.45928 0.46319 0.47873 0.49457 0.50089 0.50833 0.52134 0.53032 0.54008 0.58597 0.60750 0.63382 0.64417 0.66500 0.67642 0.68873 0.74012 0.77855 0.80033 0.81869 0.84694 0.85065 0.88051 0.89278 0.90115 0.91418 0.92861 0.95731 0.96925 0.99984 1.00460 1.01529 1.03726 1.04784 1.06592 1.08699 1.09271 1.10050 1.12123 1.13596 1.14405 1.16263 1.17217 1.19523 1.22308 1.25302 1.27114 1.28986 1.32157 1.33941 1.37377 1.40078 1.45727 1.50172 1.57520 1.70715 22.39126 22.48050 22.52196 22.55621 22.57861 22.59564 22.64294 22.65225 22.67237 22.69195 22.71263 31.48559 31.53719 41.56871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262639 -0.099710 -0.316773 0.016356 -0.464341 -0.374595 -0.461687 -0.406505 -0.467630 -0.627943 -0.635374 -0.114069 0.083330 -0.286518 0.173464 0.222637 0.225776 0.221656 0.199412 0.244672 0.238176 0.198193 0.204286 0.208346 0.226230 0.305964 0.188542 0.218425 0.235039 0.240818 0.218983 0.192783 0.219761 0.234934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.262639 -0.099710 -0.010809 0.189820 -0.015928 0.046474 0.021162 -0.004027 -0.033053 0.014063 0.017210 0.105692 0.083330 -0.051584 0.00000 -1.77051383e+00 5.06235148e-01 3.98844327e-01 1.53293737e+02 3.52904795e+00 1.36541436e+02 -1.32006676e+00 1.61948097e+00 1.09049114e+02 -10.0482 -8.0343 -0.0005 -0.0002 0.0003 7.9943 46.2498 61.6981 81.7680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1711 61.4976 81.6254 125.3397 147.9811 167.5798 193.5162 223.4808 230.8683 254.9201 281.0622 289.3256 311.9014 327.0132 354.3106 387.0599 422.9067 444.0918 456.0556 485.0383 547.4356 575.2911 613.3078 658.9133 714.7029 724.6736 744.7860 776.0433 800.1238 832.3560 849.6614 901.8336 927.2832 946.2836 974.5844 999.2429 1012.4483 1029.9011 1062.5211 1072.9751 1073.7025 1090.9586 1102.9444 1116.1821 1132.4914 1160.6433 1162.0734 1198.9309 1218.6828 1234.8213 1244.1859 1254.2621 1281.9895 1293.9027 1298.4661 1306.6701 1327.6725 1337.6576 1342.0299 1359.2047 1367.7371 1388.3319 1418.9979 1427.3560 1448.2304 1460.3828 1462.5366 1464.6562 1471.8229 1480.4727 1481.1888 1485.7139 1491.3845 1504.5373 1594.4723 1658.8125 2776.2462 2849.3131 2864.6976 2966.2302 2987.5776 2995.0008 3002.7605 3012.8648 3019.1951 3035.6879 3037.9883 3039.9719 3052.8908 3057.3198 3078.9731 3084.6257 3090.3967 3095.4391 3114.5214 3501.6143 6.3052 2.9056 3.3191 3.3995 3.2085 3.3886 1.7843 2.1517 1.6062 1.6196 2.1881 2.2312 2.4554 3.2111 2.5460 2.3834 2.4863 2.3096 2.3705 2.1862 3.3511 2.4308 2.9120 1.5272 2.4637 1.4795 2.1440 2.8625 1.9271 3.6139 2.5659 2.1305 2.2027 1.8268 1.2971 2.1522 1.9249 1.5781 2.0300 1.9939 2.1265 1.4837 2.4483 2.2953 1.5039 1.2653 1.3296 1.9109 1.4192 1.9228 1.2603 1.6099 1.4441 1.1680 1.7416 1.2978 1.2603 1.4336 1.4359 1.3833 1.3860 1.7020 1.1851 1.8730 1.1682 1.0938 1.0839 1.0615 1.0567 1.0866 1.0667 1.0804 1.0602 1.0727 4.9137 7.7508 1.0797 1.0573 1.0576 1.0597 1.0634 1.0642 1.0640 1.0626 1.1003 1.0727 1.0725 1.0946 1.0965 1.1001 1.0855 1.0993 1.0999 1.0993 1.0964 1.0752 0.0079 0.0065 0.0130 0.0315 0.0414 0.0561 0.0394 0.0633 0.0504 0.0620 0.1018 0.1100 0.1407 0.2023 0.1883 0.2104 0.2620 0.2684 0.2905 0.3030 0.5917 0.4740 0.6454 0.3907 0.7415 0.4578 0.7007 1.0157 0.7269 1.4752 1.0914 1.0209 1.1159 0.9638 0.7259 1.2661 1.1625 0.9862 1.3503 1.3525 1.4444 1.0405 1.7548 1.6848 1.1364 1.0042 1.0579 1.6184 1.2419 1.7274 1.1495 1.4922 1.3983 1.1521 1.7301 1.3055 1.3089 1.5114 1.5237 1.5057 1.5276 1.9328 1.4060 2.2483 1.4436 1.3745 1.3660 1.3417 1.3486 1.4032 1.3788 1.4051 1.3894 1.4306 7.3602 12.5659 4.9031 5.0576 5.1139 5.4936 5.5920 5.6243 5.6526 5.6832 5.9093 5.8245 5.8320 5.9600 6.0211 6.0584 6.0632 6.1629 6.1894 6.2063 6.2659 7.7676 2.4425 1.0429 0.9745 0.1675 1.4852 0.2376 0.9448 0.3550 0.6182 0.3037 3.8930 1.9099 0.9971 6.6945 3.7153 0.9042 6.0483 0.4279 8.2197 2.6396 11.6727 5.3819 15.4291 78.7064 46.3847 10.9627 19.6276 19.6743 10.3976 3.4335 13.5254 8.3362 7.6594 5.7760 0.1535 13.6874 3.4608 18.2696 9.2394 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