Gaussian 09 GINC-KIMIK2022 CBGUSER 000074412 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9550.inp" -scrdir="/scratch/" chk=000074412.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074412 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 7 8 5 12 13 6 9 6 14 15 10 16 17 18 19 20 21 22 23 24 11 25 26 1.1605 1.5437 1.5196 1.5362 1.5329 1.5256 1.099 1.0958 1.3448 1.4929 1.4989 1.0944 1.0952 1.4891 1.0962 1.0959 1.096 1.0959 1.0958 1.0962 1.0942 1.0943 1.0935 1.4641 1.0952 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 12 2 2 6 3 3 3 6 6 14 4 4 5 2 2 2 16 16 17 2 2 2 19 19 20 4 4 4 22 22 23 6 6 6 11 11 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 4 7 8 7 8 8 5 12 13 12 13 13 6 9 9 6 14 15 14 15 15 5 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 101.5567 110.7258 110.1179 110.8042 113.5228 109.8704 105.9807 110.7457 113.0527 108.7607 111.5358 106.7486 111.3592 120.8045 127.8018 102.7755 110.6171 111.5239 112.5241 110.3792 108.9505 111.6343 129.3739 118.976 111.8105 111.346 110.8878 107.5342 107.5177 107.5392 110.8788 111.4498 111.5296 107.5388 107.7026 107.5489 110.5817 110.5589 112.3359 108.5301 107.4661 107.2084 109.9746 110.7199 110.0098 109.7583 110.4935 105.8147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 11 11 10 10 12 12 -1 -2 180.3656 estimate D2E/DX2|estimate D2E/DX2 179.9153 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 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 12 12 12 13 13 13 2 2 9 9 2 2 2 6 6 6 3 3 14 14 15 15 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 5 12 13 5 12 13 5 12 13 6 9 6 9 6 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 14 15 6 14 15 6 14 15 5 10 5 10 22 23 24 22 23 24 4 10 4 10 4 10 11 25 26 11 25 26 24.5999 -93.1891 147.0693 -93.1091 149.1019 29.3602 145.1803 27.3913 -92.3504 -15.7166 166.26 101.9358 -76.0876 -133.8741 48.1024 57.7339 178.052 -62.2483 -54.161 66.1571 -174.1432 179.5899 -60.092 59.6077 58.5719 178.3338 -61.4504 171.6595 -68.5785 51.6372 -63.6458 56.1162 176.3319 -24.733 -145.063 93.5135 94.3718 -25.9582 -147.3817 -148.162 91.508 -29.9155 0.2388 -178.2752 178.0901 -0.4239 56.6453 -63.5799 176.7044 -121.0248 118.75 -0.9657 15.6104 -165.7027 134.6168 -46.6962 -103.4384 75.2485 -91.4376 30.0323 146.6377 90.1414 -148.3887 -31.7833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4509 LenP2D= 16009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.26D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00177 0.00304 0.00350 0.00453 0.00966 0.01163 0.01540 0.03346 0.03545 0.04461 0.05089 0.05408 0.05426 0.05487 0.05527 0.05590 0.05952 0.06322 0.06913 0.07120 0.07292 0.07427 0.07560 0.07830 0.07969 0.08191 0.08890 0.10135 0.12372 0.15498 0.15990 0.15998 0.15999 0.16003 0.16007 0.16016 0.16056 0.16103 0.16315 0.16617 0.17706 0.22845 0.23644 0.24690 0.25885 0.27467 0.27742 0.29070 0.29247 0.30419 0.31862 0.33015 0.33792 0.33901 0.34055 0.34112 0.34121 0.34131 0.34136 0.34146 0.34155 0.34179 0.34268 0.34295 0.34313 0.34436 0.34455 0.35009 0.35838 0.55459 1.21555 RFO step: Lambda=-2.38497018D-08. 1 2 0.00082169 0.00000092 0.00000089 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.25533 2.96333 2.92235 2.94409 2.92598 2.93721 2.09035 2.08766 2.57911 2.85046 2.88046 2.09085 2.09917 2.87366 2.08921 2.09084 2.09079 2.09060 2.09048 2.08947 2.09323 2.09158 2.08586 2.79624 2.08878 2.09761 1.78230 1.93589 1.94727 1.91279 1.97162 1.91117 1.84897 1.90195 1.95564 1.90403 1.97219 1.87994 1.93612 2.11055 2.23550 1.79528 1.96175 1.95574 1.96498 1.92923 1.85906 1.95765 2.21880 2.10550 1.93880 1.94495 1.92701 1.88431 1.88843 1.87812 1.92289 1.94982 1.94003 1.87645 1.88383 1.88836 1.94027 1.93726 1.96985 1.85991 1.87769 1.87382 1.96465 1.94419 1.92443 1.88936 1.87488 1.86207 3.12661 3.14214 0.41029 -1.63615 2.56831 -1.62647 2.61028 0.53156 2.52092 0.47449 -1.60424 -0.27085 2.91540 1.78251 -1.31442 -2.36452 0.82173 0.91828 3.02019 -1.17682 -1.03650 1.06541 -3.13161 3.07492 -1.10635 0.97982 1.03169 3.11619 -1.05574 3.02790 -1.17079 0.94046 -1.11823 0.96627 3.07752 -0.40339 -2.52128 1.66893 1.64164 -0.47624 -2.56922 -2.55099 1.61431 -0.47866 0.01731 -3.07061 3.11022 0.02231 0.96375 -1.10327 3.07541 -2.12484 2.09132 -0.01318 0.24714 -2.94419 2.36283 -0.82850 -1.84362 1.24824 -2.11020 0.01576 2.07970 1.08917 -3.06805 -1.00411 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00012 0.00016 -0.00008 -0.00004 0.00000 -0.00001 0.00002 -0.00012 -0.00016 0.00007 0.00002 -0.00008 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00015 -0.00004 -0.00001 0.00001 -0.00006 0.00002 -0.00018 0.00017 0.00003 -0.00003 0.00009 -0.00006 0.00003 0.00004 -0.00005 -0.00008 -0.00001 0.00008 0.00010 -0.00005 0.00008 -0.00008 0.00017 -0.00020 0.00006 0.00000 -0.00005 -0.00008 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00006 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00012 -0.00005 0.00006 -0.00005 -0.00005 -0.00004 -0.00010 0.00012 0.00007 -0.00004 -0.00010 0.00004 -0.00023 -0.00022 -0.00004 -0.00010 -0.00005 0.00019 0.00013 0.00018 0.00018 0.00012 0.00016 -0.00016 0.00009 -0.00031 -0.00005 -0.00027 -0.00002 0.00011 0.00008 0.00012 0.00023 0.00021 0.00024 0.00011 0.00009 0.00012 -0.00041 -0.00042 -0.00035 -0.00028 -0.00029 -0.00022 -0.00036 -0.00038 -0.00031 0.00018 0.00024 0.00048 0.00028 0.00034 0.00058 0.00025 0.00032 0.00055 0.00030 0.00027 0.00002 -0.00001 0.00188 0.00190 0.00195 0.00219 0.00221 0.00226 -0.00029 -0.00026 -0.00033 -0.00030 -0.00052 -0.00049 0.00043 0.00040 0.00058 0.00040 0.00037 0.00055 0.00001 -0.00003 0.00000 -0.00005 -0.00003 0.00009 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00008 0.00000 -0.00003 0.00008 -0.00002 0.00010 -0.00005 -0.00003 0.00008 -0.00004 -0.00006 0.00005 -0.00003 -0.00001 0.00002 -0.00005 0.00007 -0.00007 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00004 0.00002 0.00001 0.00007 0.00004 0.00000 -0.00003 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00015 0.00011 -0.00051 -0.00063 -0.00051 -0.00047 -0.00059 -0.00046 -0.00038 -0.00051 -0.00038 0.00038 0.00004 0.00030 -0.00004 0.00031 -0.00004 0.00009 0.00011 0.00008 0.00009 0.00011 0.00008 0.00003 0.00004 0.00002 0.00003 0.00006 0.00003 0.00014 0.00017 0.00014 0.00014 0.00017 0.00014 0.00046 0.00056 0.00051 0.00050 0.00060 0.00055 0.00045 0.00055 0.00050 -0.00010 -0.00018 0.00028 0.00020 0.00087 0.00081 0.00082 0.00046 0.00040 0.00041 -0.00025 -0.00017 -0.00033 -0.00025 -0.00034 -0.00026 -0.00024 -0.00023 -0.00028 -0.00033 -0.00032 -0.00037 -0.00002 0.00001 0.00012 0.00011 -0.00011 0.00004 -0.00001 0.00001 0.00002 -0.00008 -0.00017 0.00008 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00016 -0.00002 -0.00002 0.00006 -0.00014 0.00002 -0.00021 0.00025 0.00001 0.00007 0.00004 -0.00009 0.00011 -0.00001 -0.00012 -0.00003 -0.00004 0.00008 0.00012 -0.00010 0.00015 -0.00015 0.00018 -0.00018 0.00009 0.00000 -0.00009 -0.00009 -0.00004 -0.00001 0.00006 0.00005 0.00003 0.00000 0.00010 0.00002 -0.00004 -0.00006 -0.00003 0.00011 -0.00002 0.00005 -0.00001 -0.00007 -0.00006 -0.00008 0.00013 0.00003 -0.00005 -0.00006 0.00002 -0.00008 -0.00010 -0.00054 -0.00073 -0.00056 -0.00027 -0.00046 -0.00029 -0.00021 -0.00039 -0.00022 0.00022 0.00013 0.00000 -0.00009 0.00003 -0.00006 0.00020 0.00019 0.00020 0.00032 0.00031 0.00032 0.00014 0.00013 0.00014 -0.00038 -0.00036 -0.00032 -0.00014 -0.00012 -0.00008 -0.00023 -0.00021 -0.00017 0.00064 0.00080 0.00099 0.00078 0.00094 0.00113 0.00070 0.00086 0.00106 0.00020 0.00009 0.00029 0.00019 0.00275 0.00271 0.00277 0.00265 0.00261 0.00267 -0.00053 -0.00043 -0.00066 -0.00056 -0.00086 -0.00075 0.00020 0.00017 0.00030 0.00007 0.00005 0.00018 2.25531 2.96334 2.92247 2.94420 2.92587 2.93725 2.09034 2.08767 2.57913 2.85038 2.88029 2.09093 2.09916 2.87360 2.08921 2.09083 2.09078 2.09060 2.09049 2.08947 2.09325 2.09158 2.08588 2.79640 2.08876 2.09759 1.78235 1.93575 1.94729 1.91258 1.97187 1.91118 1.84904 1.90199 1.95555 1.90414 1.97218 1.87983 1.93609 2.11051 2.23557 1.79540 1.96165 1.95589 1.96483 1.92941 1.85889 1.95774 2.21880 2.10541 1.93871 1.94491 1.92700 1.88438 1.88849 1.87816 1.92290 1.94992 1.94005 1.87640 1.88377 1.88833 1.94037 1.93724 1.96990 1.85990 1.87761 1.87377 1.96457 1.94432 1.92446 1.88931 1.87482 1.86209 3.12653 3.14203 0.40974 -1.63688 2.56775 -1.62674 2.60982 0.53127 2.52072 0.47409 -1.60446 -0.27064 2.91553 1.78251 -1.31451 -2.36449 0.82167 0.91849 3.02039 -1.17662 -1.03618 1.06573 -3.13128 3.07507 -1.10622 0.97996 1.03131 3.11583 -1.05606 3.02776 -1.17092 0.94038 -1.11846 0.96606 3.07735 -0.40276 -2.52049 1.66992 1.64242 -0.47531 -2.56809 -2.55028 1.61517 -0.47761 0.01751 -3.07051 3.11052 0.02249 0.96650 -1.10056 3.07817 -2.12219 2.09394 -0.01052 0.24661 -2.94462 2.36217 -0.82906 -1.84448 1.24748 -2.11000 0.01594 2.08001 1.08925 -3.06800 -1.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.004739 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.571508e-08 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 7 8 5 12 13 6 9 6 14 15 10 16 17 18 19 20 21 22 23 24 11 25 26 1.1935 1.5681 1.5464 1.5579 1.5484 1.5543 1.1062 1.1047 1.3648 1.5084 1.5243 1.1064 1.1108 1.5207 1.1056 1.1064 1.1064 1.1063 1.1062 1.1057 1.1077 1.1068 1.1038 1.4797 1.1053 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 12 2 2 6 3 3 3 6 6 14 4 4 5 2 2 2 16 16 17 2 2 2 19 19 20 4 4 4 22 22 23 6 6 6 11 11 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 4 7 8 7 8 8 5 12 13 12 13 13 6 9 9 6 14 15 14 15 15 5 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 102.118 110.9181 111.5702 109.5949 112.9653 109.502 105.9383 108.9735 112.0497 109.0929 112.9982 107.7127 110.9315 120.9259 128.0845 102.8621 112.4001 112.0556 112.5853 110.537 106.5166 112.165 127.1279 120.6363 111.085 111.4373 110.4093 107.9632 108.1992 107.6084 110.1737 111.7166 111.1555 107.5124 107.9354 108.1952 111.169 110.9968 112.8641 106.5651 107.5835 107.3623 112.5664 111.394 110.2618 108.2522 107.4226 106.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 11 10 12 -1 179.1414 -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 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 12 12 12 13 13 13 2 2 9 9 2 2 2 6 6 6 3 3 14 14 15 15 4 4 4 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 5 12 13 5 12 13 5 12 13 6 9 6 9 6 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 14 15 6 14 15 6 14 15 5 10 5 10 22 23 24 22 23 24 4 10 4 10 4 10 11 25 26 11 25 23.5077 -93.7445 147.1535 -93.1899 149.558 30.4559 144.4382 27.186 -91.916 -15.5187 167.0402 102.1302 -75.3109 -135.4772 47.0817 52.6137 173.0444 -67.427 -59.387 61.0436 -179.4278 176.1802 -63.3892 56.1394 59.1118 178.5446 -60.4895 173.4857 -67.0815 53.8845 -64.0698 55.363 176.329 -23.1127 -144.4589 95.6226 94.0593 -27.2868 -147.2053 -146.1608 92.4931 -27.4254 0.9917 -175.9329 178.2027 1.2781 55.2187 -63.2129 176.2078 -121.7444 119.824 -0.7553 14.16 -168.6896 135.38 -47.4696 -105.6318 71.5186 -120.9053 0.903 119.1582 62.4051 -175.7865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355314 0.000000 5.086875 1.543690 0.000000 4.220928 1.519605 2.373201 0.000000 4.187520 2.450947 1.525587 2.354000 0.000000 3.434704 2.367736 2.363337 1.344773 1.498878 0.000000 6.613385 1.536202 2.534042 2.515426 3.275790 3.301929 0.000000 5.949561 1.532884 2.522004 2.553098 3.727417 3.585328 2.512057 0.000000 4.598132 2.619488 3.798058 1.492946 3.811561 2.549203 3.290696 3.098252 0.000000 2.624553 3.829738 3.769429 2.562555 2.574246 1.489135 4.656670 4.961379 3.204661 0.000000 1.160479 4.555752 4.357535 3.335399 3.315881 2.418806 5.679530 5.375062 3.823758 1.464087 0.000000 4.887954 2.189183 1.098957 2.906696 2.147915 2.887504 3.433401 2.560031 4.212301 4.164575 4.388992 0.000000 6.080193 2.215500 1.095776 3.307364 2.180698 3.288098 2.624534 3.075298 4.699985 4.651292 5.334296 1.761384 0.000000 3.800305 3.346735 2.168177 3.191665 1.094418 2.168218 4.315355 4.406270 4.585026 2.807067 3.134408 2.311456 2.737516 0.000000 4.956467 2.993257 2.180134 2.976384 1.095227 2.142308 3.317889 4.423790 4.365641 2.973004 3.987300 3.018129 2.388310 1.782074 0.000000 6.592090 2.193819 2.783960 2.743536 3.053646 3.159653 1.096182 3.481665 3.617498 4.349116 5.557196 3.840982 2.783578 4.128778 2.758205 0.000000 7.049741 2.187833 3.497101 2.830621 4.166478 3.860810 1.095929 2.772251 3.081569 5.090739 6.119992 4.302006 3.694533 5.220992 4.237633 1.768203 0.000000 7.436753 2.182133 2.805942 3.470580 3.829289 4.175494 1.095994 2.761479 4.297958 5.586614 6.550901 3.603666 2.498251 4.777159 3.813193 1.768069 1.768107 0.000000 6.804476 2.179038 2.761502 3.494824 4.199944 4.389108 2.793447 1.095922 4.161272 5.828643 6.253261 2.712046 2.948383 4.819582 4.803405 3.797838 3.167912 2.593616 0.000000 6.469071 2.186128 3.488701 2.897544 4.553623 4.143008 2.741403 1.095840 2.915899 5.417700 5.880851 3.632932 4.018727 5.317854 5.176273 3.764971 2.548236 3.069879 1.767973 0.000000 5.364579 2.187378 2.794602 2.770847 3.858474 3.638388 3.479333 1.096175 3.252483 4.872931 4.981463 2.431517 3.533073 4.310505 4.747314 4.344563 3.768935 3.789132 1.770094 1.768292 0.000000 5.630968 2.887214 4.260883 2.138862 4.383522 3.255823 3.029412 3.369154 1.094207 3.957988 4.785371 4.836907 4.994839 5.293646 4.737342 3.341094 2.495954 4.033738 4.328039 2.937644 3.807835 0.000000 4.761329 2.935091 4.129699 2.138676 4.396866 3.244125 3.812895 2.852362 1.094339 3.931618 4.214436 4.296538 5.064753 5.055792 5.111360 4.372393 3.556936 4.682158 3.933305 2.526581 2.766439 1.776503 0.000000 4.134748 3.547008 4.514866 2.159993 4.187867 2.733313 4.204220 4.130710 1.093530 2.833925 3.373802 4.907222 5.463584 4.843362 4.699179 4.329126 4.014160 5.257433 5.204382 3.985158 4.146527 1.763906 1.761097 0.000000 3.165843 4.212658 4.495305 2.781646 3.439612 2.138016 4.848733 5.306216 2.931382 1.095231 2.104098 4.979447 5.371021 3.845407 3.707536 4.516365 5.062592 5.875799 6.257076 5.555170 5.295952 3.543973 3.760061 2.274551 0.000000 3.177432 4.431821 4.116933 3.363520 2.682135 2.129751 5.072450 5.713513 4.154789 1.096049 2.113883 4.601348 4.823433 2.777038 2.736759 4.557740 5.611762 5.932957 6.479248 6.244466 5.705861 4.778030 4.959865 3.807659 1.747899 0.000000 1.8956623 0.7214772 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1.30335 1.31192 1.32686 1.35081 1.43840 22.37847 22.52243 22.57411 22.60083 22.63109 22.64479 22.64955 22.69524 22.71500 22.79363 31.49919 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 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 -14.00382 -9.94227 -9.94086 -9.91023 -9.90481 -9.90225 -9.89152 -9.89150 -9.88494 -9.88219 -9.87917 -0.84590 -0.79827 -0.73395 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3.183819 2.495800 5.827331 5.731167 4.272312 1.479709 0.000000 5.017756 2.193302 1.106166 2.942837 2.182714 2.933924 3.465148 2.592879 4.263295 4.274537 4.518117 0.000000 6.032145 2.231631 1.104741 3.355652 2.231157 3.340595 2.654102 3.119880 4.758033 4.751002 5.342277 1.785397 0.000000 3.381402 3.409050 2.225022 3.248260 1.106429 2.200688 4.391584 4.500335 4.655567 2.892980 2.889171 2.388221 2.822658 0.000000 4.575873 3.067168 2.224067 3.047565 1.110830 2.178384 3.407994 4.517646 4.450908 3.026754 3.735680 3.066927 2.451561 1.776781 0.000000 6.655729 2.211050 2.775379 2.788932 3.073873 3.189742 1.105564 3.508907 3.687598 4.384119 5.602632 3.834430 2.747536 4.159811 2.806443 0.000000 7.350345 2.216159 3.544370 2.808101 4.195495 3.842650 1.106423 2.826812 3.044941 5.044198 6.289619 4.345686 3.740977 5.270671 4.294986 1.789118 0.000000 7.651866 2.203067 2.884957 3.504628 3.941541 4.243859 1.106398 2.752075 4.304991 5.664837 6.712516 3.663684 2.580966 4.916525 3.970511 1.791773 1.785754 0.000000 7.261697 2.191530 2.816414 3.530052 4.273046 4.447499 2.811368 1.106296 4.192339 5.917200 6.569853 2.754005 2.990486 4.929512 4.901707 3.803397 3.234872 2.571272 0.000000 7.103055 2.211054 3.549862 2.915986 4.619505 4.184704 2.763455 1.106236 2.922869 5.464633 6.291029 3.673929 4.069095 5.409733 5.273189 3.807424 2.600850 3.039893 1.784426 0.000000 5.989289 2.203575 2.842303 2.804717 3.916479 3.692365 3.511572 1.105698 3.294044 4.962271 5.401056 2.455562 3.574270 4.396994 4.830796 4.377455 3.824571 3.794358 1.788808 1.791704 0.000000 6.263034 2.927553 4.329098 2.170021 4.461674 3.309454 3.042604 3.378721 1.107690 3.979985 5.200491 4.887684 5.051337 5.381635 4.846875 3.429441 2.440757 4.018697 4.336679 2.921238 3.837203 0.000000 5.615772 2.980045 4.207558 2.167198 4.471787 3.297120 3.841114 2.878045 1.106819 3.971216 4.771734 4.358711 5.134634 5.146047 5.210713 4.446503 3.547866 4.683979 3.966855 2.529467 2.811395 1.775136 0.000000 4.865091 3.598719 4.594604 2.188021 4.259770 2.779738 4.231342 4.171090 1.103788 2.837438 3.864711 4.979549 5.539326 4.922153 4.788907 4.408683 3.970193 5.281311 5.252153 4.002666 4.205673 1.784388 1.781161 0.000000 3.199840 4.246870 4.575478 2.748359 3.572803 2.181860 4.983657 5.242019 2.808483 1.105335 2.106141 4.976560 5.515347 3.926608 3.967782 4.775141 5.105598 6.037817 6.233064 5.463834 5.163896 3.549224 3.558015 2.100719 0.000000 3.189677 4.443461 4.310437 3.289277 2.920672 2.171104 4.957259 5.767088 3.961836 1.110007 2.098865 4.892614 5.025575 3.183022 2.886450 4.411807 5.342527 5.918567 6.576371 6.201820 5.837287 4.524569 4.857733 3.571256 1.777237 0.000000 1.9307699 0.6742730 0.6047747 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4491 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.38D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.879177894866 -443.936111831579 -0.056933936713 -444.074262256526 -0.138150424948 -443.429892217845 0.644370038681 -444.077885082122 -0.647992864277 -444.156190135853 -0.078305053730 -444.156301548089 -0.000111412236 -444.156394673431 -0.000093125343 -444.156408210732 -0.000013537301 -444.156410949192 -0.000002738460 -444.156620391041 -0.000209441848 -444.156620569502 -0.000000178461 -444.156620529623 0.000000039879 -444.156620576200 -0.000000046577 -444.156620578667 -0.000000002467 -444.156620578717 -0.000000000050 -444.156620578756 -0.000000000040 -444.156620578759 -0.000000000003 -444.156620579 18 4.424266139246e+02 -2.248142730105e+03 7.528423639406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26784201e+00 7.88275576e-02 -1.06549635e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.045781475 -0.006961948 0.057360830 -0.005148854 0.005456664 0.008076163 -0.005450875 0.011313658 0.003830899 -0.003493031 -0.014753401 0.000064707 0.002046564 0.004971402 0.004626509 -0.001265678 0.009989813 -0.002138586 -0.002625852 -0.001596657 -0.004306122 -0.000762572 -0.005076643 0.000670847 0.004221877 0.001385912 -0.001854228 0.002978808 -0.007681398 -0.004310210 -0.034740575 0.007090467 -0.055078325 0.000315659 -0.002584544 0.004809927 -0.006534157 0.002879746 -0.000241907 0.006621794 0.006479443 -0.000301664 0.000967517 0.006474507 -0.007704434 0.003220641 0.002920746 -0.004738425 -0.002269523 -0.006312245 -0.002161261 -0.005393047 0.002698300 0.002716850 -0.004963424 0.003945230 0.001430971 -0.003235608 -0.006512261 -0.000903156 0.004545514 0.000136284 0.004312632 -0.006815580 -0.004799071 -0.003242705 -0.002479320 -0.005174791 0.005495695 0.006398100 -0.002454671 -0.002276625 0.003644190 -0.007575854 -0.002496036 0.004435959 0.005741312 -0.001642345 0.057360830 0.012108778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.165913776961 -444.165920507255 -0.000006730293 -444.165920464872 0.000000042382 -444.165920513146 -0.000000048274 -444.165920515271 -0.000000002125 -444.165920515621 -0.000000000350 -444.165920515653 -0.000000000032 -444.165920515668 -0.000000000015 -444.165920516 8 4.416937606617e+02 -2.225721665159e+03 7.420655570668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -14.010134 -9.948706 -9.946880 -9.917929 -9.913795 -9.910190 -9.899718 -9.898985 -9.892657 -9.887078 -9.885288 -0.833526 -0.786988 -0.725975 -0.683973 -0.672579 -0.618756 -0.601590 -0.573173 -0.506304 -0.461145 -0.452639 -0.427227 -0.420653 -0.410904 -0.388948 -0.382398 -0.373526 -0.355423 -0.351255 -0.336059 -0.326354 -0.315429 -0.307913 -0.299119 -0.292700 -0.289744 -0.284400 -0.278405 -0.273774 -0.206062 -0.024834 -0.005541 0.001510 0.063587 0.072123 0.085522 0.101954 0.106660 0.112675 0.118845 0.126656 0.132442 0.138198 0.146893 0.159203 0.160597 0.164441 0.168381 0.172160 0.180860 0.186103 0.192763 0.196023 0.204670 0.215955 0.224111 0.246916 0.258081 0.268515 0.270664 0.282653 0.289325 0.302611 0.321084 0.333463 0.341164 0.350071 0.352831 0.374028 0.378620 0.394317 0.398886 0.406351 0.414571 0.421871 0.449036 0.454674 0.466438 0.495561 0.504539 0.506697 0.537112 0.552470 0.572406 0.589124 0.606435 0.630486 0.647908 0.666334 0.685688 0.743004 0.775536 0.802982 0.879183 0.896656 0.924182 0.951760 0.962498 0.974982 0.981362 1.014170 1.040069 1.064875 1.087381 1.108202 1.130280 1.138144 1.150385 1.157594 1.187267 1.213524 1.239804 1.274427 1.296692 1.313187 1.330484 1.337441 1.429859 22.372352 22.508020 22.564835 22.598081 22.621785 22.635228 22.638942 22.682881 22.697066 22.782531 31.489163 22.047925 15.956358 15.949912 15.960059 15.955439 15.955213 15.955801 15.957094 15.957439 15.956609 15.956455 2.199403 1.399903 1.448685 1.367490 1.475246 1.334943 1.497371 1.394702 1.344037 1.410512 1.229918 1.089287 1.023213 1.007932 1.058720 0.970931 0.959996 1.058458 1.067250 1.032961 1.341532 1.251616 1.237693 1.890500 1.403565 1.263505 1.411830 1.415595 1.392718 1.259063 1.574403 1.712409 1.734291 1.258585 1.052718 1.054332 1.100614 1.150700 1.023806 1.064980 1.156182 0.973544 1.178855 1.148619 1.122990 1.179294 1.219037 1.197565 1.259775 1.098316 1.154844 1.133310 1.123797 1.169362 1.206148 1.318721 1.423318 1.472715 1.328712 1.256779 1.379412 1.326578 1.546060 1.662820 1.587116 1.831632 1.570845 1.939687 1.782651 1.473700 1.815490 1.945724 2.206762 1.865155 2.108429 1.957886 2.110728 1.952034 1.851646 1.735123 2.494089 1.909874 2.022759 2.049723 2.447685 1.835215 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16044 0.82963 0.95283 0.74801 0.94652 0.84236 0.92179 0.19628 0.22118 0.20318 1.17441 0.81398 0.72667 0.51383 0.85899 0.85007 0.85127 -0.01166 -0.00260 -0.02452 1.17433 0.81417 0.72387 0.65219 0.86993 0.87318 0.90639 0.14667 0.15576 0.18713 1.17447 0.81385 0.75051 0.44864 0.88447 0.89216 0.77201 -0.04960 -0.08269 0.18534 1.17427 0.81419 0.72306 0.65214 0.88336 0.88381 0.90469 0.16256 0.13848 0.20788 1.17442 0.81397 0.74722 0.41652 0.86183 0.89307 0.81074 -0.10108 -0.05999 0.18103 1.17428 0.81426 0.72515 0.70436 0.89248 0.91700 0.88707 0.19886 0.24533 0.18165 1.17426 0.81427 0.72439 0.71825 0.90950 0.90844 0.88557 0.23366 0.21215 0.18328 1.17417 0.81429 0.72109 0.73212 0.92786 0.88416 0.92479 0.25163 0.17316 0.23195 1.17420 0.81418 0.72404 0.70714 0.86444 0.94999 0.89584 0.09414 0.20740 0.15391 1.17469 0.81381 0.78878 0.33070 0.86199 0.78652 0.84373 0.15339 0.21519 0.16635 0.51462 0.26066 0.51499 0.27110 0.51241 0.24440 0.51166 0.27055 0.51164 0.26031 0.51166 0.28030 0.51075 0.27266 0.51049 0.27182 0.51193 0.27472 0.51076 0.26532 0.50806 0.25946 0.50785 0.24646 0.51218 0.27084 0.50539 0.24331 0.50253 0.24373 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 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 -0.022215 0.249563 -0.503619 0.210836 -0.544452 0.262278 -0.740433 -0.763762 -0.835224 -0.585277 -0.135143 0.224723 0.213914 0.243187 0.217787 0.228046 0.208047 0.216588 0.217685 0.213352 0.223929 0.232481 0.245690 0.216978 0.251308 0.253734 0.00000 -1.43909145e+00 -4.54677974e-01 -8.91525174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6578 -1.1557 -2.2660 4.4553 -83.7796 -65.2311 -67.5045 -4.1322 -8.3357 -0.6197 -11.6078 6.9406 4.6672 -4.1322 -8.3357 -0.6197 -64.0396 -14.0934 2.3785 3.3519 -20.5321 -25.5834 6.7300 -3.0691 -1.2432 -4.5760 -2222.8983 -601.1255 -353.5488 -162.1645 -71.8158 -81.0718 -22.7025 25.1470 -25.7979 -412.5595 -388.2542 -155.9958 -17.3039 9.9195 -29.3573 0 -444.1659205 3.051E-9 1.93E-5 -8.6301416,5.1601989,3.4699428,-3.0722098,-6.1974005,-0.4607414 C01 [X(C10H15N1)] -1.4390914 -0.454678 -0.8915252 @ -0.000013862 -0.000010750 -0.000024549 -0.000004581 -0.000020871 0.000075567 0.000010413 -0.000008922 0.000011997 0.000019554 -0.000018871 -0.000036364 -0.000003622 -0.000044146 -0.000061279 0.000004085 0.000029441 0.000011462 -0.000013690 0.000008150 -0.000020795 0.000005413 0.000029580 -0.000028508 -0.000028557 0.000021864 0.000014989 -0.000042721 -0.000006115 -0.000042068 0.000037172 -0.000002406 0.000032451 -0.000009116 0.000019857 -0.000004369 -0.000000190 0.000006911 -0.000001555 0.000020265 -0.000000880 0.000007356 0.000019701 0.000011456 0.000004977 0.000004798 0.000000032 0.000004085 -0.000004073 0.000002491 0.000009724 0.000002533 0.000006451 0.000004817 0.000002621 0.000007331 0.000009086 -0.000004873 0.000002278 0.000014684 -0.000000464 0.000005270 0.000006700 0.000002777 -0.000004512 0.000001390 -0.000005905 -0.000001064 0.000007755 -0.000002238 -0.000015166 0.000004861 0.000005080 -0.000004336 -0.000002251 -0.000000521 -0.000013073 -0.000000163 134.1137 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074412 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27057.inp" -scrdir="/scratch/" chk=000074412-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 000074412 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 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 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 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 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| 0.000205 0.000050 0.014857 0.004906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.7964382806 140 324 140 41 41 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 26 26 26 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 0 134.1137 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662900 0.000000 5.133715 1.568126 0.000000 4.617955 1.546440 2.422529 0.000000 3.971574 2.492685 1.554303 2.399133 0.000000 3.539418 2.400459 2.407084 1.364809 1.524274 0.000000 6.833792 1.557944 2.575017 2.536661 3.331973 3.331844 0.000000 6.476093 1.548364 2.577157 2.580196 3.792552 3.634373 2.536778 0.000000 5.271552 2.657888 3.862459 1.508398 3.871847 2.584113 3.309751 3.123239 0.000000 2.673103 3.884315 3.859200 2.584688 2.645420 1.520678 4.686728 5.033070 3.213309 0.000000 1.193468 4.773731 4.421080 3.613877 3.183819 2.495800 5.827331 5.731167 4.272312 1.479709 0.000000 5.017756 2.193302 1.106166 2.942838 2.182714 2.933924 3.465147 2.592879 4.263295 4.274537 4.518118 0.000000 6.032145 2.231630 1.104740 3.355652 2.231156 3.340594 2.654101 3.119880 4.758032 4.751002 5.342277 1.785397 0.000000 3.381402 3.409050 2.225022 3.248260 1.106429 2.200688 4.391584 4.500335 4.655567 2.892980 2.889172 2.388221 2.822657 0.000000 4.575873 3.067168 2.224066 3.047565 1.110830 2.178383 3.407994 4.517646 4.450907 3.026754 3.735680 3.066927 2.451560 1.776782 0.000000 6.655729 2.211049 2.775379 2.788932 3.073873 3.189742 1.105564 3.508907 3.687598 4.384118 5.602632 3.834430 2.747536 4.159811 2.806443 0.000000 7.350345 2.216160 3.544370 2.808102 4.195496 3.842650 1.106423 2.826813 3.044941 5.044198 6.289619 4.345686 3.740978 5.270671 4.294986 1.789118 0.000000 7.651866 2.203067 2.884956 3.504629 3.941540 4.243859 1.106398 2.752075 4.304991 5.664837 6.712516 3.663683 2.580965 4.916524 3.970511 1.791773 1.785754 0.000000 7.261697 2.191530 2.816415 3.530052 4.273047 4.447499 2.811368 1.106296 4.192339 5.917200 6.569854 2.754006 2.990487 4.929512 4.901707 3.803396 3.234872 2.571272 0.000000 7.103055 2.211053 3.549862 2.915986 4.619505 4.184703 2.763455 1.106235 2.922868 5.464633 6.291029 3.673929 4.069095 5.409732 5.273188 3.807424 2.600850 3.039893 1.784425 0.000000 5.989288 2.203575 2.842303 2.804717 3.916479 3.692365 3.511572 1.105698 3.294045 4.962271 5.401056 2.455562 3.574270 4.396994 4.830796 4.377455 3.824571 3.794358 1.788809 1.791704 0.000000 6.263034 2.927553 4.329099 2.170021 4.461675 3.309455 3.042605 3.378722 1.107690 3.979985 5.200491 4.887685 5.051337 5.381636 4.846875 3.429442 2.440758 4.018697 4.336678 2.921237 3.837203 0.000000 5.615771 2.980045 4.207558 2.167198 4.471787 3.297119 3.841114 2.878045 1.106819 3.971215 4.771733 4.358711 5.134634 5.146047 5.210712 4.446503 3.547866 4.683979 3.966855 2.529466 2.811395 1.775136 0.000000 4.865092 3.598719 4.594603 2.188021 4.259770 2.779739 4.231342 4.171090 1.103788 2.837438 3.864711 4.979549 5.539326 4.922154 4.788907 4.408682 3.970193 5.281310 5.252153 4.002666 4.205673 1.784388 1.781161 0.000000 3.199840 4.246870 4.575478 2.748359 3.572804 2.181861 4.983657 5.242019 2.808483 1.105335 2.106140 4.976560 5.515346 3.926609 3.967782 4.775141 5.105599 6.037817 6.233064 5.463834 5.163896 3.549224 3.558014 2.100719 0.000000 3.189677 4.443462 4.310437 3.289277 2.920672 2.171105 4.957260 5.767089 3.961836 1.110007 2.098865 4.892614 5.025575 3.183023 2.886450 4.411807 5.342527 5.918567 6.576371 6.201819 5.837287 4.524569 4.857733 3.571256 1.777238 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:9,7,8,5,10,3,11,4,6,2,1/E:(2,3)/CRV:7.2,8.3,9.3,11.1/rA:26N1CCC3CC3CCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s10;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9307700 0.6742730 0.6047747 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= 4656 NPrTT= 23281 LenC2= 4491 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.38D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.909640327042 -443.950282013535 -0.040641686494 -444.060705625166 -0.110423611630 -443.618957859902 0.441747765264 -444.124864594333 -0.505906734431 -444.165494094806 -0.040629500474 -444.165708592637 -0.000214497831 -444.165785263906 -0.000076671269 -444.165808995772 -0.000023731866 -444.165847720652 -0.000038724880 -444.165847848645 -0.000000127993 -444.165847756815 0.000000091830 -444.165847939883 -0.000000183068 -444.165847946873 -0.000000006991 -444.165847946887 -0.000000000013 -444.165847946891 -0.000000000004 -444.165847946902 -0.000000000012 -444.165847947 17 4.416941563214e+02 -2.225722256852e+03 7.420658143033e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 1.65D+02 7.36D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 7.47D+01 2.30D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 2.68D-01 7.31D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 9.65D-05 9.17D-04. 34 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 1.09D-08 3.78D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 8.69D-13 9.69D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 3.86D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.820 9.759 101.925 -1.555 -0.670 89.432 215.548 33.613 170.050 -9.291 -3.195 157.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.800S Tue Jun 6 16:58:07 2017 -14.01013 -9.94871 -9.94687 -9.91791 -9.91379 -9.91018 -9.89972 -9.89898 -9.89264 -9.88707 -9.88528 -0.83352 -0.78698 -0.72597 -0.68397 -0.67258 -0.61875 -0.60159 -0.57317 -0.50630 -0.46114 -0.45264 -0.42722 -0.42065 -0.41090 -0.38894 -0.38240 -0.37353 -0.35542 -0.35125 -0.33605 -0.32635 -0.31543 -0.30791 -0.29912 -0.29270 -0.28974 -0.28440 -0.27840 -0.27377 -0.20606 -0.02483 -0.00554 0.00151 0.06359 0.07213 0.08554 0.10197 0.10667 0.11268 0.11886 0.12667 0.13245 0.13821 0.14691 0.15921 0.16062 0.16445 0.16838 0.17218 0.18086 0.18611 0.19278 0.19603 0.20468 0.21596 0.22412 0.24693 0.25808 0.26854 0.27068 0.28266 0.28937 0.30263 0.32112 0.33347 0.34119 0.35007 0.35285 0.37403 0.37863 0.39437 0.39891 0.40638 0.41464 0.42190 0.44904 0.45468 0.46644 0.49554 0.50452 0.50671 0.53713 0.55252 0.57243 0.58915 0.60648 0.63049 0.64798 0.66633 0.68577 0.74297 0.77554 0.80300 0.87919 0.89666 0.92418 0.95177 0.96251 0.97501 0.98137 1.01416 1.04007 1.06488 1.08739 1.10820 1.13028 1.13815 1.15038 1.15760 1.18727 1.21352 1.23978 1.27445 1.29671 1.31322 1.33047 1.33744 1.42986 22.37236 22.50803 22.56484 22.59809 22.62179 22.63523 22.63894 22.68289 22.69708 22.78254 31.48917 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 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 -0.022314 0.250019 -0.503656 0.210808 -0.544371 0.262134 -0.740463 -0.763717 -0.835264 -0.585412 -0.134949 0.224661 0.213878 0.243191 0.217786 0.228013 0.208014 0.216561 0.217677 0.213337 0.223875 0.232489 0.245670 0.216972 0.251301 0.253759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.022314 0.250019 -0.065117 0.210808 -0.083394 0.262134 -0.087875 -0.108828 -0.140133 -0.080352 -0.134949 0.00000 1.43886816e+00 4.75784254e-01 -8.80398992e-01 1.32820049e+02 9.75924853e+00 1.01925310e+02 -1.55490556e+00 -6.69577232e-01 8.94318598e+01 -20.6265 -0.0008 -0.0003 0.0006 3.0721 6.2744 35.1294 71.1908 95.9646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0016 71.1166 95.9419 142.6710 168.3364 205.0521 225.8993 247.8207 273.0187 280.9914 318.9706 332.9482 357.7308 383.6862 417.1402 494.0129 554.6045 585.9944 622.6300 668.9957 772.7542 842.5008 876.7702 905.4972 922.4936 926.3661 944.3398 971.9192 1005.3993 1015.9652 1036.7203 1068.4820 1103.2574 1117.3787 1162.1175 1196.6694 1209.8583 1229.6895 1247.6818 1273.0245 1288.3709 1300.5008 1327.4744 1372.8366 1391.4903 1400.5901 1436.4821 1456.3402 1460.6729 1464.9532 1466.8047 1476.3457 1477.8218 1482.5081 1486.8895 1691.1150 2194.0098 2955.3822 2966.7779 2967.6599 2968.2076 2971.9891 2998.2501 3024.0631 3038.7597 3043.9526 3059.1279 3064.7343 3066.7305 3070.0190 3072.8869 3074.9685 4.4207 3.9198 2.8970 1.0695 2.8024 1.5414 1.3362 1.2555 1.9050 2.4533 2.2978 2.6670 3.1462 3.3127 2.9411 3.1884 3.3574 3.2488 3.5177 3.6646 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