Gaussian 09 GINC-KIMIK2021 CBGUSER 000045446 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2357.inp" -scrdir="/scratch/" chk=000045446.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 000045446 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 16 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 15.9949146 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 0 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 10 30 3 7 17 4 6 14 5 15 16 8 9 18 19 20 10 21 22 11 23 12 24 25 26 13 27 13 28 29 1.4215 0.9724 1.4659 1.4534 1.0196 1.5396 1.5289 1.0983 1.5099 1.0989 1.0991 1.3858 1.3858 1.0933 1.0959 1.094 1.5203 1.0972 1.0939 1.3948 1.0862 1.3949 1.0862 1.0948 1.0952 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 7 2 2 2 4 4 6 3 3 3 5 5 15 4 4 8 3 3 3 18 18 19 2 2 2 10 10 21 5 5 11 5 5 12 1 1 1 7 7 25 8 8 13 9 9 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 30 7 17 17 4 6 14 6 14 14 5 15 16 15 16 16 8 9 9 18 19 20 19 20 20 10 21 22 21 22 22 11 23 23 12 24 24 7 25 26 25 26 26 13 27 27 13 28 28 12 29 29 107.5963 110.6234 109.6382 109.7455 109.4764 108.3361 109.6 112.5509 108.2057 108.6406 113.6075 109.812 110.1363 108.7268 109.0317 105.1739 119.3339 119.3468 121.3193 111.6246 111.8626 113.043 107.5854 103.5094 108.7564 110.6788 111.1736 112.9867 109.4299 105.2634 107.0611 119.3392 121.1859 119.4747 119.3353 121.3505 119.3124 108.745 108.0123 108.4804 111.2921 111.8102 108.3913 120.0026 120.003 119.9944 120.0004 120.0054 119.9941 120.0031 119.9992 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 7 7 7 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 23 23 5 5 24 24 8 8 27 27 9 9 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 25 26 4 6 14 4 6 14 10 21 22 10 21 22 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 11 23 11 23 12 24 12 24 1 25 26 1 25 26 1 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 61.3792 -177.7189 -60.4301 -177.3771 59.5472 -58.8415 -56.2083 -179.284 62.3273 179.9042 58.0672 -62.3359 58.799 -63.038 176.5589 178.3101 56.3132 -59.0544 -61.1481 176.855 61.4874 58.9118 -63.0851 -178.4527 175.1034 54.4896 -68.6839 53.9082 -66.7056 170.1209 -65.9001 173.4861 50.3125 -89.9723 90.0005 32.6248 -147.4024 146.7857 -33.2416 179.9905 0.1239 0.0184 -179.8483 -179.9833 0.5061 -0.0111 -179.5217 179.2712 60.408 -60.9703 -57.8733 -176.7365 61.8853 56.8819 -61.9813 176.6404 -0.0145 -179.968 179.8545 -0.099 0.0 -179.8976 179.5207 -0.3769 0.0037 179.9972 179.9572 -0.0493 0.0036 -179.9899 179.9012 -0.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5763 LenP2D= 19392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00285 0.00334 0.00480 0.00619 0.00994 0.01354 0.01608 0.02127 0.02157 0.02157 0.02158 0.02168 0.02182 0.02214 0.02227 0.02296 0.04079 0.04310 0.04523 0.05110 0.05256 0.05387 0.05520 0.05677 0.05719 0.05932 0.06169 0.08928 0.09351 0.11781 0.11990 0.12651 0.13051 0.13968 0.15725 0.15941 0.15998 0.16000 0.16000 0.16009 0.16016 0.16111 0.16299 0.18071 0.19146 0.21497 0.21996 0.22003 0.22397 0.22749 0.23603 0.25019 0.26004 0.29521 0.30558 0.30686 0.32036 0.33784 0.33820 0.33914 0.34051 0.34125 0.34280 0.34345 0.34358 0.34517 0.35035 0.35210 0.35260 0.35265 0.35272 0.35684 0.37315 0.38864 0.42339 0.42881 0.44018 0.44586 0.46443 0.46612 0.47714 0.49578 0.52667 RFO step: Lambda=-9.61153595D-08. 1 2 3 0.00179968 0.00000226 0.00000000 0.00000181 0.00000017 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.77666 1.87258 2.81037 2.78841 1.94868 2.94421 2.91404 2.11875 2.87389 2.09936 2.08982 2.68397 2.68031 2.08594 2.08867 2.08700 2.91126 2.12483 2.08635 2.66907 2.07436 2.67243 2.07300 2.08020 2.10536 2.67391 2.07141 2.67136 2.07126 2.07081 1.90054 2.03611 1.92842 1.93574 1.87695 1.93559 1.94081 1.94679 1.87820 1.88528 1.98387 1.88339 1.88279 1.90755 1.93540 1.86654 2.10276 2.11585 2.06449 1.92508 1.91643 1.95133 1.90201 1.87823 1.88957 1.92211 1.97147 1.91146 1.90340 1.88850 1.86439 2.11171 2.08335 2.08809 2.11150 2.08153 2.09016 1.95522 1.83456 1.93395 1.92202 1.92375 1.89152 2.09657 2.09315 2.09346 2.09670 2.09191 2.09457 2.08539 2.09865 2.09913 1.02736 3.11447 -1.12897 -3.00000 1.15032 -0.94785 -0.76814 -2.90101 1.28400 3.14043 1.00759 -1.06797 0.91214 -1.22069 2.98693 3.00621 0.88763 -1.12331 -1.15107 3.01354 1.00260 0.91382 -1.20476 3.06749 3.04586 0.94949 -1.14815 0.95422 -1.14214 3.04340 -1.10642 3.08040 0.98275 -1.27386 1.85432 0.83118 -2.32382 2.88463 -0.27037 3.12508 -0.02624 -0.00349 3.12838 -3.12572 0.01899 0.00274 -3.13573 3.13334 1.09828 -0.98781 -0.97727 -3.01233 1.18477 1.04456 -0.99050 -3.07658 0.00126 3.13797 -3.13058 0.00614 0.00023 -3.13864 3.13869 -0.00018 0.00178 3.13853 -3.13493 0.00181 -0.00252 -3.13926 3.13635 -0.00039 0.00004 0.00002 0.00007 0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00007 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 -0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00035 -0.00035 -0.00044 0.00075 0.00075 0.00066 -0.00080 -0.00069 -0.00073 -0.00082 -0.00071 -0.00075 -0.00075 -0.00064 -0.00068 -0.00153 -0.00131 -0.00136 -0.00148 -0.00126 -0.00130 -0.00167 -0.00145 -0.00149 0.00079 0.00093 0.00080 0.00094 0.00077 0.00090 0.00030 0.00039 0.00017 0.00025 -0.00034 -0.00030 -0.00020 -0.00016 -0.00053 -0.00057 -0.00061 -0.00053 -0.00057 -0.00060 -0.00034 -0.00038 -0.00041 -0.00002 0.00002 -0.00011 -0.00006 0.00009 0.00009 0.00005 0.00005 -0.00010 -0.00014 -0.00014 -0.00018 0.00006 0.00010 0.00006 0.00009 0.00017 0.00001 0.00014 0.00027 0.00005 0.00020 0.00002 -0.00006 -0.00005 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00027 -0.00007 -0.00013 -0.00012 0.00011 0.00000 -0.00004 -0.00015 0.00006 0.00002 -0.00002 0.00003 -0.00006 0.00021 -0.00009 -0.00007 0.00002 -0.00002 0.00000 0.00004 -0.00016 0.00010 -0.00002 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-0.00040 -0.00017 -0.00038 -0.00039 0.00004 -0.00017 -0.00018 -0.00004 -0.00004 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00005 -0.00009 -0.00008 -0.00009 -0.00008 0.00013 0.00012 0.00012 0.00011 2.77673 1.87265 2.81083 2.78862 1.94880 2.94418 2.91396 2.11866 2.87369 2.09933 2.08974 2.68396 2.68031 2.08590 2.08870 2.08694 2.91117 2.12477 2.08631 2.66893 2.07438 2.67230 2.07303 2.08021 2.10527 2.67386 2.07139 2.67132 2.07123 2.07078 1.90048 2.03564 1.92778 1.93559 1.87695 1.93556 1.94071 1.94678 1.87838 1.88522 1.98385 1.88350 1.88271 1.90762 1.93537 1.86648 2.10292 2.11582 2.06436 1.92483 1.91640 1.95149 1.90188 1.87844 1.88960 1.92194 1.97153 1.91136 1.90349 1.88851 1.86452 2.11177 2.08328 2.08809 2.11158 2.08140 2.09020 1.95529 1.83476 1.93380 1.92189 1.92365 1.89165 2.09660 2.09307 2.09350 2.09670 2.09186 2.09462 2.08534 2.09868 2.09916 1.02677 3.11388 -1.12936 -3.00254 1.14780 -0.95023 -0.77189 -2.90473 1.28043 3.13964 1.00678 -1.06891 0.91280 -1.22006 2.98743 3.00526 0.88652 -1.12436 -1.15205 3.01240 1.00152 0.91288 -1.20586 3.06645 3.04306 0.94702 -1.15074 0.95144 -1.14460 3.04083 -1.10939 3.07776 0.98000 -1.27192 1.85630 0.83330 -2.32166 2.88670 -0.26826 3.12524 -0.02614 -0.00338 3.12843 -3.12583 0.01878 0.00268 -3.13589 3.13315 1.09789 -0.98821 -0.97744 -3.01271 1.18438 1.04460 -0.99067 -3.07677 0.00122 3.13794 -3.13056 0.00616 0.00017 -3.13869 3.13873 -0.00013 0.00170 3.13845 -3.13502 0.00173 -0.00239 -3.13914 3.13647 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.007575 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.911958e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 10 30 3 7 17 4 6 14 5 15 16 8 9 18 19 20 10 21 22 11 23 12 24 25 26 13 27 13 28 29 1.4693 0.9909 1.4872 1.4756 1.0312 1.558 1.542 1.1212 1.5208 1.1109 1.1059 1.4203 1.4184 1.1038 1.1053 1.1044 1.5406 1.1244 1.104 1.4124 1.0977 1.4142 1.097 1.1008 1.1141 1.415 1.0961 1.4136 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 3 3 7 2 2 2 4 4 6 3 3 3 5 5 15 4 4 8 3 3 3 18 18 19 2 2 2 10 10 21 5 5 11 5 5 12 1 1 1 7 7 25 8 8 13 9 9 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 30 7 17 17 4 6 14 6 14 14 5 15 16 15 16 16 8 9 9 18 19 20 19 20 20 10 21 22 21 22 22 11 23 23 12 24 24 7 25 26 25 26 26 13 27 27 13 28 28 12 29 29 108.8931 116.6604 110.4905 110.9096 107.541 110.9012 111.2001 111.5428 107.6127 108.0184 113.6674 107.9105 107.8757 109.2944 110.8901 106.9447 120.4795 121.2294 118.2868 110.2988 109.8032 111.8031 108.977 107.6144 108.2643 110.1289 112.9571 109.5187 109.057 108.2033 106.8215 120.9923 119.3669 119.6385 120.9798 119.2627 119.7572 112.0259 105.1124 110.8071 110.1238 110.223 108.3759 120.1244 119.9287 119.9463 120.132 119.8579 120.01 119.4843 120.244 120.2712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 7 7 7 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 23 23 5 5 24 24 8 8 27 27 9 9 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 25 26 4 6 14 4 6 14 10 21 22 10 21 22 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 11 23 11 23 12 24 12 24 1 25 26 1 25 26 1 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 58.8633 178.4463 -64.685 -171.8872 65.9086 -54.3081 -44.0113 -166.2155 73.5678 179.9335 57.7309 -61.19 52.2619 -69.9407 171.1385 172.2429 50.8575 -64.3607 -65.9515 172.6631 57.4449 52.358 -69.0274 175.7544 174.5147 54.4018 -65.7843 54.6729 -65.44 174.3739 -63.3933 176.4938 56.3077 -72.987 106.2446 47.6231 -133.1453 165.2773 -15.4911 179.054 -1.5034 -0.1998 179.2428 -179.0907 1.088 0.1572 -179.664 179.527 62.9268 -56.5972 -55.9934 -172.5936 67.8824 59.849 -56.7512 -176.2752 0.072 179.7927 -179.369 0.3516 0.0131 -179.8309 179.8335 -0.0105 0.1022 179.8244 -179.6184 0.1038 -0.1443 -179.8664 179.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677422 0.000000 4.792252 1.465856 0.000000 6.103328 2.454391 1.539599 0.000000 7.340093 3.818272 2.551878 1.509906 0.000000 5.008535 2.428238 1.528895 2.552123 3.078761 0.000000 2.391866 1.453424 2.400418 3.756016 4.949266 2.828599 0.000000 7.989313 4.612109 3.364272 2.500105 1.385827 4.091872 5.644246 0.000000 8.047773 4.633780 3.364685 2.500259 1.385816 3.281895 5.688995 2.416109 0.000000 1.421470 2.446327 3.753838 4.899160 6.242351 4.218596 1.520347 6.948354 7.000246 0.000000 9.226744 5.926227 4.592362 3.781870 2.400077 5.042642 6.884647 1.394843 2.789813 8.249197 0.000000 9.277389 5.943115 4.592650 3.782001 2.400076 4.410849 6.921361 2.789757 1.394908 8.292950 2.415960 0.000000 9.810824 6.491853 5.096707 4.281212 2.771307 5.175339 7.444563 2.415903 2.416052 8.848454 1.394765 1.394902 0.000000 4.920564 2.105990 1.098324 2.152510 2.774756 2.148790 2.639930 3.140427 3.766038 4.051300 4.317352 4.791627 5.018725 0.000000 6.249766 2.675378 2.173674 1.098915 2.133744 3.495690 4.022651 2.623871 3.334949 4.980647 3.990107 4.489802 4.749455 2.503367 0.000000 6.304503 2.701924 2.177971 1.099130 2.137815 2.817648 4.069579 3.335878 2.632313 5.032272 4.492263 3.997763 4.754722 3.068996 1.745854 0.000000 3.946444 1.019619 2.047675 2.620990 4.034222 3.325258 2.037986 4.624605 5.051048 2.642169 6.001750 6.336178 6.737982 2.410192 2.401112 2.955026 0.000000 6.028465 3.393117 2.182843 2.777376 2.720945 1.093292 3.853203 3.675743 2.627996 5.286921 4.378337 3.544706 4.323966 2.542376 3.802500 3.120059 4.188135 0.000000 5.136172 2.660384 2.187814 2.881048 3.544127 1.095943 3.144975 4.756220 3.496042 4.286864 5.701152 4.701512 5.678419 3.075099 3.851947 2.710353 3.608784 1.766462 0.000000 4.483307 2.789118 2.200870 3.513656 4.022279 1.094022 2.597561 4.864445 4.246222 3.986600 5.757483 5.245552 5.922398 2.467008 4.348306 3.858417 3.717348 1.717846 1.780178 0.000000 2.624283 2.113861 2.653737 4.065016 5.084090 3.205455 1.097239 5.532735 5.946308 2.150638 6.720763 7.065078 7.404042 2.416666 4.234705 4.624924 2.427346 4.067236 3.813708 2.815647 0.000000 2.550312 2.133254 2.712670 4.143058 5.185597 2.501854 1.093884 6.006450 5.686754 2.093722 7.141893 6.875183 7.523394 3.054382 4.650006 4.352886 2.969067 3.514531 2.691693 1.990563 1.762045 0.000000 7.713110 4.482294 3.431716 2.715687 2.158493 4.466864 5.468310 1.086151 3.403903 6.679822 2.148534 3.875873 3.396603 3.001534 2.444721 3.676347 4.286212 4.257599 5.206437 5.140760 5.231707 6.001278 0.000000 7.828401 4.527922 3.439418 2.718851 2.160234 3.060049 5.557955 3.405026 1.086199 6.782400 3.875934 2.146891 3.395683 4.095313 3.679599 2.456269 5.076825 2.530950 2.935510 4.058094 5.994217 5.426227 4.308842 0.000000 2.044931 2.725835 4.087541 5.068039 6.467308 4.395628 2.172329 7.336477 7.087733 1.094846 8.641773 8.431650 9.127653 4.629555 5.217096 4.960487 3.018000 5.488845 4.184589 4.286582 3.070949 2.451284 7.172008 6.717222 0.000000 2.051101 2.738077 4.098059 5.057164 6.447917 4.882754 2.179040 7.015825 7.362772 1.095209 8.363495 8.656592 9.099696 4.285589 4.896235 5.249607 2.502637 5.917279 5.027975 4.772430 2.523375 3.032686 6.597662 7.246134 1.776177 0.000000 9.862444 6.681514 5.394577 4.652672 3.386053 5.944905 7.580142 2.154156 3.875944 8.925910 1.086132 3.400189 2.153995 4.958061 4.690474 5.436037 6.657459 5.305773 6.678821 6.575736 7.293454 7.904465 2.472392 4.962060 9.402406 8.960113 0.000000 9.947517 6.708625 5.395647 4.652886 3.386061 4.972873 7.640208 3.875874 2.154228 8.998417 3.400151 1.086118 2.154104 5.681153 5.434593 4.699038 7.187804 4.051462 5.110744 5.765178 7.851890 7.473070 4.961987 2.469844 9.057291 9.442779 4.297045 0.000000 10.818933 7.558858 6.147688 5.367262 3.857356 6.144585 8.469440 3.400084 3.400223 9.894323 2.153978 2.154086 1.086050 6.019225 5.813968 5.819367 7.810503 5.226122 6.644402 6.831569 8.388326 8.510891 4.292040 4.290669 10.186400 10.156359 2.480750 2.480852 0.000000 0.972379 3.892557 4.861447 6.223048 7.374595 5.179163 2.551681 7.869982 8.173314 1.949822 9.074451 9.338698 9.745863 4.769342 6.309830 6.584148 4.065656 6.128970 5.499348 4.583702 2.355761 2.838862 7.510177 8.075160 2.844397 2.289565 9.623004 10.063632 10.727639 0.000000 2.6364481 0.2703553 0.2616950 -9.90491 -9.89989 -9.89940 -9.89826 -9.89706 -9.89574 -9.89068 -9.87266 -0.94348 -0.84174 -0.78747 -0.71950 -0.67925 -0.67777 -0.64370 -0.61805 -0.56331 -0.54938 -0.53282 -0.51353 -0.46702 -0.46231 -0.43815 -0.42158 -0.41694 -0.41155 -0.39773 -0.38727 -0.37565 -0.35359 -0.35186 -0.34346 -0.33590 -0.32228 -0.31707 -0.30539 -0.29525 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-5525.0688 -431.9299 -279.3134 251.8395 73.9489 -0.7523 -11.6756 -30.9373 -4.2089 -791.5071 -789.3779 -118.2213 -74.0340 4.7132 8.3502 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 0 162.12379999999996 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782292 0.000000 5.012828 1.487184 0.000000 6.231741 2.456780 1.558008 0.000000 7.541326 3.835661 2.577304 1.520795 0.000000 5.425909 2.495179 1.542043 2.563137 3.138130 0.000000 2.496031 1.475561 2.521563 3.831824 5.070447 3.090324 0.000000 8.014800 4.535981 3.275667 2.553679 1.420297 4.002274 5.593899 0.000000 8.536843 4.831947 3.574779 2.561495 1.418359 3.604459 6.068413 2.436855 0.000000 1.469346 2.472894 3.853399 4.908619 6.297906 4.464869 1.540570 6.871042 7.291993 0.000000 9.328983 5.897464 4.559329 3.857132 2.465373 5.018746 6.900697 1.412412 2.819982 8.232265 0.000000 9.783995 6.130171 4.780801 3.863557 2.465079 4.708374 7.293272 2.819613 1.414189 8.589310 2.443248 0.000000 10.143885 6.585231 5.187847 4.374588 2.853908 5.321205 7.659155 2.450121 2.450585 9.009227 1.414973 1.413625 0.000000 5.194850 2.162118 1.121193 2.177516 2.748234 2.169001 2.783842 2.929874 3.920427 4.206212 4.159464 4.910960 5.012848 0.000000 6.200970 2.597748 2.173967 1.110932 2.159510 3.501845 3.969854 2.769612 3.345310 4.836700 4.132397 4.540459 4.859582 2.542336 0.000000 6.408011 2.707248 2.169819 1.105885 2.176051 2.758647 4.134415 3.458047 2.673660 5.028421 4.632923 4.080712 4.885596 3.081546 1.781370 0.000000 4.022494 1.031198 2.085367 2.539235 3.965342 3.385709 2.080084 4.542474 5.089520 2.636147 5.951312 6.381167 6.749135 2.556022 2.223215 2.852143 0.000000 6.475647 3.448945 2.185715 2.769875 2.763976 1.103831 4.113886 3.556810 2.962241 5.535456 4.329818 3.856468 4.460406 2.526046 3.810107 3.045695 4.226326 0.000000 5.536117 2.705138 2.180459 2.849887 3.592719 1.105279 3.390691 4.705396 3.802840 4.513635 5.722250 5.006116 5.853142 3.090983 3.800280 2.594277 3.593796 1.798214 0.000000 4.954468 2.824408 2.205142 3.532900 4.103523 1.104394 2.854706 4.763460 4.614672 4.260910 5.728372 5.606533 6.102571 2.502176 4.355177 3.799884 3.803598 1.782114 1.790653 0.000000 2.722311 2.176200 2.834223 4.194475 5.247684 3.528109 1.124412 5.486741 6.371955 2.183767 6.737162 7.479130 7.641859 2.629877 4.237419 4.742124 2.554205 4.398149 4.105124 3.163233 0.000000 2.730710 2.117737 2.797344 4.230615 5.349015 2.766848 1.104049 5.969667 6.162142 2.157533 7.187179 7.349946 7.806064 3.139914 4.619787 4.422285 2.981051 3.802040 2.979110 2.239183 1.789337 0.000000 7.511331 4.281422 3.220948 2.753016 2.179755 4.244595 5.212600 1.097704 3.432996 6.425058 2.175614 3.917264 3.442044 2.626531 2.635098 3.803247 4.143584 4.021222 5.040028 4.868673 4.944703 5.736515 0.000000 8.470780 4.821035 3.741231 2.764559 2.176288 3.547347 6.081514 3.431959 1.096984 7.201417 3.916956 2.177899 3.442391 4.353672 3.635553 2.427557 5.151715 3.037082 3.418066 4.600153 6.565164 6.083658 4.340740 0.000000 2.052829 2.752277 4.155882 5.069914 6.518340 4.571182 2.179912 7.286129 7.357928 1.100794 8.649167 8.711596 9.291116 4.749972 5.086542 4.946535 2.995317 5.670940 4.349270 4.456217 3.099069 2.471064 6.973371 7.103650 0.000000 2.136171 2.709142 4.124751 4.937694 6.353174 5.046637 2.191165 6.830149 7.452788 1.114109 8.222864 8.749815 9.093389 4.402374 4.614715 5.114926 2.425634 6.067019 5.145170 5.003452 2.577365 3.088154 6.276661 7.430318 1.796173 0.000000 9.837122 6.593785 5.307650 4.730184 3.455082 5.849701 7.488042 2.177451 3.916105 8.813698 1.096141 3.437789 2.179947 4.724924 4.859401 5.593922 6.584602 5.189051 6.643742 6.448846 7.176827 7.825828 2.502153 5.013077 9.331624 8.748183 0.000000 10.592651 6.959664 5.642267 4.738441 3.453976 5.369442 8.121426 3.915655 2.178222 9.398718 3.438362 1.096062 2.179352 5.868170 5.468100 4.766738 7.264215 4.474248 5.518486 6.253761 8.381251 8.088584 5.013297 2.504324 9.432758 9.613178 4.346234 0.000000 11.176473 7.661652 6.247553 5.470407 3.949731 6.304450 8.697963 3.444039 3.444903 10.071700 2.182880 2.181957 1.095825 6.017720 5.934406 5.961820 7.831541 5.379711 6.840819 7.029920 8.636389 8.814119 4.347413 4.348606 10.367898 10.162418 2.514106 2.514221 0.000000 0.990929 4.028493 5.122593 6.394357 7.610290 5.633800 2.672289 7.910872 8.696541 2.020853 9.187310 9.875287 10.099466 5.088047 6.309081 6.731011 4.207236 6.616826 5.926339 5.102216 2.469123 3.015185 7.308782 8.752157 2.883593 2.430443 9.594625 10.740191 11.102640 0.000000 2.5710942 0.2566378 0.2490383 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5720 LenP2D= 19183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.272183932037 -558.359490119694 -0.087306187658 -558.545150157542 -0.185660037847 -558.550571829009 -0.005421671468 -558.553662452728 -0.003090623719 -558.553823453844 -0.000161001116 -558.553837874528 -0.000014420684 -558.553839901784 -0.000002027256 -558.553887921639 -0.000048019855 -558.553888169761 -0.000000248122 -558.553888145705 0.000000024057 -558.553888195851 -0.000000050146 -558.553888197531 -0.000000001680 -558.553888197631 -0.000000000100 -558.553888197652 -0.000000000020 -558.553888198 15 5.565791920636e+02 -2.829789633038e+03 9.498685078744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91685703e-01 8.04598683e-01 -3.71964892e-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 8 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 0.028500814 -0.016605060 -0.008243479 -0.001839590 -0.007705591 0.003777127 -0.005635948 -0.011194890 0.007436807 -0.003261077 -0.001172409 0.005278090 0.033133094 0.005084150 0.014247225 -0.010137450 -0.005802136 -0.008523255 0.013594044 -0.001339930 0.012318506 -0.007795386 0.011784476 -0.007946773 -0.010174386 -0.014613023 0.000898510 -0.008955063 0.004921459 0.008710277 -0.005940224 0.010617442 -0.006189017 -0.005810732 -0.011657702 0.000447556 -0.012682374 -0.001171594 -0.005330772 -0.005500161 0.007521441 -0.011957000 0.003769347 0.007264315 0.000268965 0.005318947 -0.005156888 0.001558220 0.001544965 0.008893354 0.007414868 -0.008582580 0.000860901 0.000349348 0.003168868 -0.001637249 0.005536026 0.006373184 0.000390856 -0.002495804 0.000996785 0.008965385 -0.014931230 -0.003978300 -0.004552810 0.000798097 0.004718922 0.005351761 0.001250969 0.004569808 -0.003441296 0.003530340 0.000232493 -0.003772675 0.001403883 -0.003766694 0.010806670 0.009417160 -0.003615263 0.005284600 -0.002793510 -0.003577754 -0.005893220 0.000260249 -0.006388610 -0.000543644 -0.002378605 0.001720323 0.008513307 -0.014112780 0.033133094 0.008442910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.570003447775 -558.570033254311 -0.000029806537 -558.570033230894 0.000000023417 -558.570033369223 -0.000000138329 -558.570033384021 -0.000000014799 -558.570033386708 -0.000000002686 -558.570033386779 -0.000000000071 -558.570033386790 -0.000000000012 -558.570033387 8 5.556322286348e+02 -2.798476606068e+03 9.347919408340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758392 -13.982623 -9.941913 -9.931812 -9.920787 -9.914838 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0.30315 -0.27535 -0.40009 -0.76960 -0.02997 0.21302 0.15954 0.15363 -0.21023 -0.10370 0.18954 -0.14049 0.29915 0.19594 0.05053 -0.01042 -0.28005 -0.08608 0.08601 -0.15540 0.08737 0.01008 -0.00326 -0.04658 -0.28976 -0.00962 -0.00765 0.00351 -0.00006 -0.00049 0.02620 -0.00390 -0.00966 -0.00220 -0.00766 -0.00063 -0.01061 -0.03363 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85948 0.94874 0.90689 1.12906 1.20024 1.10120 0.42374 0.41159 0.32445 1.15936 0.83099 0.83035 0.78883 0.90220 1.11180 1.02726 0.09246 0.31080 0.25852 1.17443 0.81415 0.73506 0.54609 0.78940 0.89716 0.87606 -0.00587 0.14145 0.06050 1.17427 0.81411 0.72111 0.70727 0.86262 0.92887 0.88387 0.10687 0.25254 0.15964 1.17442 0.81399 0.75660 0.39428 0.88975 0.88395 0.79939 -0.11423 -0.16340 0.06603 1.17424 0.81431 0.72572 0.68575 0.92779 0.86590 0.91853 0.23270 0.13702 0.22685 1.17433 0.81427 0.73399 0.61301 0.82367 0.94527 0.86402 0.03473 0.22781 0.13234 1.17439 0.81404 0.75126 0.55067 0.90729 0.89612 0.80857 0.11672 0.18369 0.19279 1.17440 0.81405 0.75283 0.55163 0.90239 0.89279 0.81366 0.08824 0.19093 0.24807 1.17443 0.81421 0.74370 0.61249 0.76795 0.96360 0.84496 0.06765 0.23003 0.11131 1.17442 0.81414 0.75526 0.52338 0.89979 0.89638 0.80664 0.01958 0.12302 0.22119 1.17442 0.81415 0.75567 0.52006 0.90547 0.89630 0.80012 0.07218 0.12381 0.16580 1.17442 0.81418 0.75469 0.53418 0.91813 0.87898 0.80569 0.14940 0.02662 0.18660 0.51561 0.28259 0.51230 0.29397 0.51157 0.25571 0.50745 0.25338 0.50941 0.25344 0.50777 0.27147 0.51291 0.27059 0.51160 0.32581 0.51540 0.24935 0.51651 0.25482 0.51628 0.24782 0.51531 0.24528 0.51480 0.31377 0.51636 0.26015 0.51616 0.25912 0.51596 0.25619 0.49092 0.17772 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 O 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 -0.437778 -0.312581 -0.028415 -0.611163 0.499211 -0.708810 -0.363446 -0.395547 -0.428979 -0.330325 -0.233805 -0.227989 -0.242891 0.201809 0.193731 0.232724 0.239174 0.237154 0.220756 0.216503 0.162589 0.235253 0.228669 0.235895 0.239405 0.171429 0.223495 0.224727 0.227851 0.331357 0.00000 -6.89564081e-01 7.34681446e-01 -2.64058509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7527 1.8674 -0.6712 2.6475 -94.7777 -73.6407 -79.4501 9.5029 -0.4179 -3.5604 -12.1549 8.9821 3.1728 9.5029 -0.4179 -3.5604 -204.5569 5.1588 1.5911 -2.6836 30.1002 -24.5490 7.6492 4.1572 0.3374 2.3833 -5896.0759 -441.9479 -310.7005 160.3132 38.7777 -45.8333 2.4414 -2.3701 16.9975 -808.9786 -834.0364 -114.8915 -87.4390 -2.7385 -7.2269 0 -558.5700334 8.299E-9 3.267E-5 -9.0368563,6.6779879,2.3588684,7.0652003,-0.3106796,-2.647061 C01 [X(C11H17N1O1)] -0.6895641 0.7346814 -0.2640585 @ 0.000037866 0.000006158 -0.000015097 0.000039624 -0.000025919 0.000123930 -0.000040689 0.000020792 -0.000085774 -0.000107695 0.000001624 0.000038456 0.000077450 0.000013021 0.000015479 0.000005429 -0.000008320 -0.000050238 0.000071257 0.000017094 -0.000094657 -0.000061783 -0.000028406 -0.000021922 -0.000069487 0.000017153 -0.000027648 -0.000063987 -0.000014631 0.000047280 0.000033353 -0.000021042 0.000023125 0.000043112 0.000014498 0.000005707 0.000005119 0.000007529 0.000003214 0.000008709 -0.000015193 0.000027209 0.000008921 -0.000019425 0.000001101 0.000004736 0.000007163 -0.000029625 -0.000010739 0.000030028 -0.000017509 0.000003632 0.000003693 0.000024501 0.000003223 0.000004550 0.000001180 -0.000016175 0.000003951 0.000012960 -0.000003005 -0.000022223 0.000023940 -0.000004254 0.000010898 0.000018458 0.000002655 0.000001968 0.000008109 0.000012263 0.000002188 0.000003990 -0.000009244 -0.000003204 -0.000006274 0.000001530 -0.000020331 -0.000033505 0.000009423 -0.000001794 0.000007952 0.000010539 0.000004803 0.000000051 0.000010862 0.000002696 0.000007203 -0.000002646 0.000010684 -0.000011596 162.12379999999996 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000045446 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2988.inp" -scrdir="/scratch/" chk=000045446-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 000045446 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 16 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 15.9949146 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 0 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 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| 0.000240 0.000062 0.024173 0.011659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.426756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.4823818241 164 380 164 49 49 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 30 30 30 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 0 162.12379999999996 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782292 0.000000 5.012828 1.487184 0.000000 6.231741 2.456779 1.558008 0.000000 7.541327 3.835662 2.577305 1.520796 0.000000 5.425909 2.495179 1.542043 2.563137 3.138131 0.000000 2.496031 1.475561 2.521564 3.831824 5.070448 3.090325 0.000000 8.014800 4.535981 3.275667 2.553679 1.420297 4.002275 5.593900 0.000000 8.536843 4.831947 3.574779 2.561495 1.418358 3.604459 6.068413 2.436855 0.000000 1.469346 2.472894 3.853399 4.908618 6.297906 4.464869 1.540570 6.871042 7.291992 0.000000 9.328984 5.897465 4.559329 3.857133 2.465373 5.018747 6.900697 1.412412 2.819982 8.232264 0.000000 9.783995 6.130171 4.780801 3.863557 2.465079 4.708373 7.293273 2.819613 1.414188 8.589309 2.443249 0.000000 10.143886 6.585232 5.187848 4.374589 2.853908 5.321205 7.659156 2.450121 2.450585 9.009227 1.414974 1.413625 0.000000 5.194850 2.162119 1.121193 2.177515 2.748234 2.169001 2.783842 2.929874 3.920426 4.206211 4.159464 4.910960 5.012848 0.000000 6.200970 2.597748 2.173967 1.110932 2.159510 3.501845 3.969854 2.769612 3.345310 4.836700 4.132397 4.540458 4.859583 2.542337 0.000000 6.408011 2.707248 2.169819 1.105885 2.176051 2.758647 4.134416 3.458046 2.673660 5.028421 4.632923 4.080712 4.885597 3.081545 1.781369 0.000000 4.022494 1.031198 2.085367 2.539235 3.965343 3.385709 2.080084 4.542474 5.089520 2.636147 5.951312 6.381167 6.749136 2.556022 2.223215 2.852143 0.000000 6.475648 3.448945 2.185716 2.769875 2.763976 1.103832 4.113887 3.556810 2.962240 5.535456 4.329818 3.856468 4.460406 2.526047 3.810108 3.045695 4.226327 0.000000 5.536117 2.705138 2.180459 2.849888 3.592719 1.105278 3.390691 4.705396 3.802840 4.513635 5.722250 5.006116 5.853142 3.090983 3.800280 2.594278 3.593797 1.798214 0.000000 4.954468 2.824408 2.205142 3.532901 4.103524 1.104394 2.854707 4.763460 4.614672 4.260910 5.728373 5.606533 6.102571 2.502176 4.355178 3.799884 3.803599 1.782114 1.790653 0.000000 2.722312 2.176201 2.834223 4.194475 5.247684 3.528109 1.124412 5.486741 6.371955 2.183767 6.737162 7.479130 7.641859 2.629877 4.237419 4.742124 2.554206 4.398150 4.105125 3.163233 0.000000 2.730711 2.117737 2.797344 4.230615 5.349015 2.766847 1.104049 5.969667 6.162141 2.157532 7.187179 7.349945 7.806064 3.139914 4.619787 4.422284 2.981051 3.802040 2.979109 2.239182 1.789338 0.000000 7.511331 4.281422 3.220949 2.753016 2.179755 4.244595 5.212600 1.097704 3.432996 6.425058 2.175614 3.917264 3.442045 2.626531 2.635099 3.803247 4.143584 4.021222 5.040028 4.868673 4.944703 5.736515 0.000000 8.470781 4.821035 3.741232 2.764559 2.176288 3.547348 6.081515 3.431959 1.096984 7.201417 3.916956 2.177898 3.442391 4.353672 3.635552 2.427558 5.151716 3.037082 3.418067 4.600153 6.565165 6.083658 4.340740 0.000000 2.052829 2.752277 4.155882 5.069914 6.518341 4.571182 2.179912 7.286129 7.357928 1.100793 8.649167 8.711596 9.291117 4.749971 5.086542 4.946535 2.995316 5.670941 4.349270 4.456218 3.099070 2.471064 6.973371 7.103651 0.000000 2.136170 2.709141 4.124750 4.937693 6.353175 5.046637 2.191165 6.830149 7.452788 1.114109 8.222864 8.749815 9.093389 4.402373 4.614715 5.114925 2.425634 6.067019 5.145169 5.003452 2.577365 3.088154 6.276661 7.430318 1.796172 0.000000 9.837123 6.593786 5.307651 4.730184 3.455082 5.849702 7.488043 2.177452 3.916105 8.813698 1.096141 3.437789 2.179947 4.724924 4.859402 5.593923 6.584603 5.189051 6.643743 6.448846 7.176827 7.825828 2.502153 5.013076 9.331625 8.748183 0.000000 10.592651 6.959664 5.642267 4.738442 3.453976 5.369442 8.121427 3.915655 2.178223 9.398718 3.438363 1.096062 2.179353 5.868171 5.468100 4.766738 7.264215 4.474248 5.518486 6.253761 8.381251 8.088584 5.013298 2.504324 9.432758 9.613178 4.346234 0.000000 11.176473 7.661652 6.247554 5.470408 3.949731 6.304451 8.697964 3.444040 3.444904 10.071700 2.182881 2.181958 1.095826 6.017721 5.934407 5.961821 7.831542 5.379712 6.840820 7.029921 8.636390 8.814119 4.347414 4.348606 10.367899 10.162419 2.514106 2.514222 0.000000 0.990929 4.028493 5.122593 6.394357 7.610290 5.633800 2.672288 7.910872 8.696541 2.020853 9.187309 9.875287 10.099466 5.088047 6.309081 6.731011 4.207236 6.616826 5.926339 5.102215 2.469123 3.015185 7.308782 8.752157 2.883593 2.430443 9.594625 10.740191 11.102641 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:6,13,11,12,8,9,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s1s7;s8;s9;s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5710939 0.2566378 0.2490383 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= 6328 NPrTT= 31699 LenC2= 5720 LenP2D= 19183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.311405297208 -558.388807531019 -0.077402233811 -558.560235069402 -0.171427538382 -558.566169896461 -0.005934827059 -558.570028534517 -0.003858638056 -558.570125979116 -0.000097444599 -558.570133844661 -0.000007865546 -558.570135713581 -0.000001868920 -558.570009814213 0.000125899369 -558.570010116235 -0.000000302022 -558.570010074575 0.000000041660 -558.570010158361 -0.000000083786 -558.570010160970 -0.000000002608 -558.570010161155 -0.000000000185 -558.570010161178 -0.000000000023 -558.570010161188 -0.000000000010 -558.570010161 16 5.556322866543e+02 -2.798476721509e+03 9.347920428699e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792003. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.21D+02 7.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 5.44D+01 1.84D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.60D-01 6.74D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 2.36D-05 5.97D-04. 42 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 6.69D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 4.67D-13 5.69D-08. 2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 2.54D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.223 2.841 119.482 11.380 -7.464 90.103 257.583 7.566 233.044 29.652 -23.242 150.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1269.900S 2017-05-10T13:55:31.000+02:00 -18.75839 -13.98262 -9.94191 -9.93180 -9.92078 -9.91484 -9.90667 -9.90618 -9.90535 -9.90423 -9.90354 -9.90000 -9.87747 -0.92445 -0.82688 -0.77685 -0.71663 -0.67582 -0.67312 -0.63977 -0.61495 -0.55988 -0.54584 -0.53024 -0.50980 -0.45938 -0.45824 -0.42822 -0.42043 -0.41028 -0.40702 -0.39727 -0.38427 -0.37184 -0.35456 -0.34842 -0.33816 -0.33254 -0.32218 -0.31944 -0.30428 -0.29831 -0.29511 -0.29000 -0.27024 -0.22562 -0.22032 -0.21583 -0.17265 -0.03876 -0.03631 0.03513 0.06385 0.08696 0.09175 0.10065 0.10630 0.11081 0.11981 0.12706 0.13122 0.13759 0.14163 0.14529 0.14824 0.15881 0.16629 0.16881 0.18231 0.18845 0.19462 0.19788 0.20628 0.21630 0.22083 0.22631 0.23556 0.24810 0.26156 0.26627 0.28591 0.28938 0.29626 0.29699 0.30921 0.32561 0.33158 0.33734 0.34851 0.35170 0.35621 0.36950 0.37151 0.37628 0.38861 0.40432 0.40807 0.41267 0.42327 0.42795 0.43720 0.45471 0.46648 0.48929 0.49448 0.50624 0.53045 0.55500 0.56852 0.58735 0.61235 0.62829 0.63818 0.65178 0.66389 0.68850 0.72928 0.74451 0.77949 0.79596 0.83990 0.85015 0.87765 0.90129 0.90416 0.91684 0.92508 0.94627 0.97935 0.98616 1.00441 1.01612 1.04148 1.05374 1.06808 1.08371 1.08980 1.11890 1.12465 1.14745 1.15809 1.18884 1.21728 1.23875 1.27388 1.30482 1.35299 1.37132 1.49188 1.53172 1.63167 22.32594 22.48476 22.53442 22.55405 22.56435 22.61242 22.64007 22.65644 22.67459 22.68765 22.77761 31.52032 41.47512 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 O 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 -0.437776 -0.312475 -0.028305 -0.611301 0.499139 -0.708846 -0.363538 -0.395647 -0.428768 -0.330278 -0.233817 -0.228005 -0.242909 0.201779 0.193751 0.232777 0.239133 0.237164 0.220757 0.216491 0.162612 0.235273 0.228678 0.235873 0.239386 0.171408 0.223513 0.224724 0.227856 0.331349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.106427 -0.073341 0.173474 -0.184772 0.499139 -0.034433 0.034347 -0.166969 -0.192895 0.080516 -0.010305 -0.003280 -0.015053 0.00000 -6.62304626e-01 8.01673235e-01 -6.00015606e-02 1.72222664e+02 2.84079500e+00 1.19481602e+02 1.13799058e+01 -7.46420269e+00 9.01032776e+01 -14.9726 -8.1720 -0.0005 0.0002 0.0002 2.9288 32.4776 37.9655 52.7718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3791 36.5486 52.7705 66.4866 78.8919 122.4574 141.0854 216.0087 230.0692 246.4439 302.1099 329.1806 348.5119 403.3722 409.6415 439.8750 474.9647 518.4245 598.5078 617.7391 668.9221 705.6856 753.3395 815.6701 821.5208 840.4220 852.6222 890.8069 917.3439 939.0666 969.3915 973.9542 990.1026 993.9233 1026.5340 1042.5434 1049.2159 1058.5313 1074.2428 1101.9715 1138.8158 1155.6368 1171.5473 1173.9368 1186.8212 1211.7169 1221.5101 1264.6820 1273.5185 1296.2468 1319.7930 1330.3176 1343.7522 1352.3359 1378.6992 1381.9118 1387.1661 1439.0621 1460.7557 1469.3692 1470.2386 1474.7142 1481.8821 1483.9823 1492.4476 1592.3200 1614.1339 2811.4500 2839.6732 2930.9015 2958.7283 2985.1918 3042.4961 3046.8849 3081.3755 3090.9115 3100.3434 3112.0977 3118.3242 3131.8276 3143.2654 3161.8390 3406.8495 3556.2087 4.6149 2.9218 2.5047 3.2039 2.7845 3.7063 2.3801 1.3691 5.0661 2.7585 2.0472 1.3548 2.2577 2.8169 2.4768 3.2924 3.1038 2.8219 4.3477 6.2902 1.4255 1.7688 1.8684 2.5527 1.2928 2.4678 1.2532 1.3931 1.5142 2.2308 3.1367 1.3891 6.2391 1.3107 2.1958 1.6243 2.9602 1.8383 1.9355 1.5358 1.6834 2.5021 1.0586 1.5942 1.1175 1.6167 2.1214 1.2333 1.1878 1.2267 1.3356 1.2969 1.4285 1.2903 1.2825 6.2871 1.3144 2.1454 1.1733 1.1578 1.0799 1.0791 1.1098 2.0849 1.0865 6.0480 6.1935 1.0719 1.0810 1.0712 1.0647 1.0356 1.0960 1.0854 1.0991 1.0995 1.0936 1.0871 1.0864 1.0910 1.0959 1.1015 1.0733 1.0661 0.0029 0.0023 0.0041 0.0083 0.0102 0.0327 0.0279 0.0376 0.1580 0.0987 0.1101 0.0865 0.1616 0.2700 0.2449 0.3753 0.4125 0.4469 0.9176 1.4142 0.3758 0.5190 0.6247 1.0006 0.5141 1.0270 0.5368 0.6513 0.7508 1.1591 1.7367 0.7764 3.6036 0.7629 1.3633 1.0402 1.9200 1.2136 1.3160 1.0988 1.2863 1.9688 0.8560 1.2944 0.9274 1.3986 1.8650 1.1622 1.1350 1.2144 1.3707 1.3523 1.5198 1.3903 1.4363 7.0739 1.4902 2.6177 1.4751 1.4728 1.3753 1.3827 1.4359 2.7051 1.4259 9.0348 9.5075 4.9921 5.1361 5.4215 5.4915 5.4371 5.9774 5.9368 6.1488 6.1891 6.1931 6.2036 6.2243 6.3047 6.3793 6.4880 7.3400 7.9434 0.7012 2.0768 4.9009 0.9473 1.3614 2.4007 3.8936 0.4788 0.8670 2.6021 34.0478 133.8051 1.0329 0.0101 8.9262 27.8656 2.0846 30.0590 12.6389 0.1872 57.6856 48.6575 52.1564 0.7709 5.1527 3.1196 0.0872 0.4727 5.4497 8.0317 103.3316 0.7622 0.0089 0.4151 8.0198 2.0886 12.0850 27.8165 8.8367 7.3233 11.7740 42.4158 0.7701 27.0358 0.6511 4.7516 7.7339 29.1185 3.1656 4.9026 23.1755 22.6420 18.7582 4.8372 21.9739 0.4095 14.6741 7.5366 23.9888 13.2964 0.5089 7.5228 10.4751 14.1470 6.7379 1.3466 8.0813 126.5568 97.1568 74.5830 44.3354 17.2331 16.4493 27.2640 39.5985 28.0259 26.4936 10.9915 4.9944 12.2942 45.7308 23.1877 3.8927 7.5157 8 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 -0.06 0.26 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