Gaussian 09 GINC-KIMIK2073 CBGUSER 000185668 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1618.inp" -scrdir="/scratch/" chk=000185668.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185668 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 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 12 6 12 18 12 13 14 5 7 10 8 11 7 9 15 9 16 17 19 20 21 22 23 24 25 26 27 28 29 30 1.2212 1.433 1.4162 1.0216 1.4347 1.4886 1.4845 1.4134 1.3989 1.4958 1.401 1.4952 1.4106 1.4021 1.0861 1.395 1.0906 1.0951 1.0995 1.0969 1.0997 1.0989 1.099 1.0976 1.1004 1.1017 1.1092 1.1041 1.1023 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 12 13 5 5 7 4 4 8 2 2 7 4 4 6 5 5 9 6 6 8 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 18 18 13 14 14 7 10 10 8 11 11 7 9 9 6 15 15 9 16 16 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 124.8765 115.5425 118.8861 114.0606 119.305 113.3806 119.913 120.6751 119.4118 119.0963 121.0029 119.9008 116.7355 122.9956 120.2567 120.0694 119.4481 120.4824 121.5194 119.6927 118.7879 119.1448 120.6755 120.1787 111.1164 112.8554 111.0812 107.1452 107.2442 107.1156 111.2886 111.2606 112.4597 107.541 107.0198 106.9993 123.2608 120.8373 115.7291 113.4223 108.706 109.7211 109.4357 107.6668 107.7387 109.7281 113.5155 109.8712 107.9267 106.5047 109.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 18 6 6 18 18 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 4 8 8 8 2 2 9 9 2 2 7 7 5 5 16 16 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 7 9 7 9 1 3 1 3 1 2 1 2 25 26 27 25 26 27 28 29 30 28 29 30 8 11 8 11 6 15 6 15 19 20 21 19 20 21 9 16 9 16 22 23 24 22 23 24 4 15 4 15 8 17 8 17 6 17 6 17 -174.0747 7.1938 -3.7757 177.4928 -2.0402 173.2102 -172.0406 3.2099 -14.5933 170.0318 -153.0962 31.529 -86.0817 151.9444 34.3579 54.9068 -67.0671 175.3464 177.9021 57.0617 -65.3205 39.1362 -81.7043 155.9135 -0.066 -179.9764 179.8699 -0.0406 -0.1076 179.893 179.9558 -0.0436 59.5668 179.9461 -59.7379 -120.4971 -0.1178 120.1982 0.1025 -179.8369 -179.9861 0.0746 -59.8459 60.0677 -179.912 120.2444 -119.842 0.1782 -178.5193 1.4801 0.249 -179.7516 178.4761 -1.868 -0.2123 179.4436 0.0366 -179.6211 179.9764 0.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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= 6786 NPrTT= 34272 LenC2= 6148 LenP2D= 20437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00212 0.00430 0.00784 0.00825 0.01003 0.01137 0.01344 0.01419 0.01504 0.01542 0.01782 0.01965 0.02005 0.02037 0.02079 0.02106 0.02117 0.05353 0.06892 0.07129 0.07134 0.07146 0.07168 0.07200 0.07208 0.07460 0.15474 0.15617 0.15907 0.15995 0.15997 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16042 0.16084 0.16106 0.16360 0.16589 0.22417 0.23173 0.23699 0.24378 0.24639 0.25001 0.25040 0.25376 0.26817 0.32295 0.32714 0.32845 0.33088 0.33242 0.33403 0.33428 0.33534 0.33626 0.33725 0.33758 0.33799 0.33854 0.33951 0.33989 0.34473 0.34812 0.34972 0.35392 0.35618 0.36610 0.40942 0.41422 0.43219 0.43745 0.44640 0.44761 0.45762 0.47558 0.49023 0.58520 0.82638 RFO step: Lambda=-5.52124966D-09. 1 2 0.00058203 0.00000018 0.00000015 0.00000008 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 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 2.40338 2.69179 2.65474 1.92810 2.65406 2.77973 2.77621 2.69958 2.66797 2.87033 2.67425 2.86960 2.68705 2.67816 2.07804 2.66656 2.07320 2.06135 2.09241 2.08546 2.09239 2.09329 2.09325 2.08502 2.09249 2.09248 2.07974 2.08152 2.09769 2.09771 2.22683 1.99946 2.05690 2.06299 2.15586 2.06433 2.08129 2.10665 2.09524 2.06286 2.11359 2.10673 2.04251 2.16328 2.07739 2.12759 2.07245 2.08315 2.14373 2.07277 2.06668 2.07350 2.08608 2.12360 1.94594 1.94628 1.94598 1.88088 1.85990 1.88088 1.95203 1.95215 1.93667 1.86090 1.87900 1.87904 2.15577 2.13133 1.99609 1.93841 1.93841 1.88309 1.89977 1.90174 1.90176 1.89998 1.96139 1.96133 1.86752 1.86744 1.90148 -3.14139 0.00024 -0.00039 3.14123 -0.00022 3.14137 -3.14120 0.00039 -0.00015 3.14144 -3.14098 0.00061 -2.08252 2.08382 0.00064 1.05835 -1.05850 3.14151 3.14132 1.07578 -1.07646 0.00049 -2.06505 2.06589 0.00001 3.14143 -3.14147 -0.00006 -0.00002 -3.14158 3.14147 -0.00009 1.03874 -3.14109 -1.03773 -2.10274 0.00060 2.10397 0.00000 -3.14156 -3.14141 0.00021 -1.04441 1.04164 3.14027 2.09699 -2.10014 -0.00151 -3.14155 0.00001 0.00001 3.14157 3.14156 -0.00013 0.00000 3.14150 -0.00001 -3.14151 3.14155 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00007 0.00000 -0.00028 -0.00035 0.00019 0.00012 -0.00017 -0.00017 -0.00065 -0.00065 -0.00027 -0.00027 -0.00054 -0.00054 -0.00028 -0.00026 -0.00026 -0.00003 0.00000 0.00000 0.00034 0.00040 0.00041 0.00006 0.00013 0.00014 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00002 -0.00003 -0.00003 -0.00004 0.00010 0.00008 0.00008 0.00011 0.00009 0.00009 -0.00010 -0.00009 -0.00003 -0.00003 0.00011 0.00021 0.00004 0.00015 -0.00001 -0.00012 0.00000 -0.00011 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00006 0.00007 0.00003 0.00008 0.00008 -0.00001 -0.00001 0.00020 0.00020 -0.00018 -0.00018 -0.00027 -0.00029 -0.00027 0.00009 0.00007 0.00009 -0.00001 0.00002 0.00000 -0.00039 -0.00036 -0.00039 -0.00003 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00016 -0.00016 -0.00016 -0.00018 -0.00018 -0.00018 0.00002 0.00001 -0.00002 -0.00003 0.00022 0.00023 0.00022 0.00026 0.00027 0.00025 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00004 0.00004 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 0.00009 0.00002 -0.00030 -0.00041 0.00026 0.00015 -0.00009 -0.00009 -0.00066 -0.00066 -0.00007 -0.00007 -0.00073 -0.00072 -0.00055 -0.00055 -0.00053 0.00007 0.00008 0.00009 0.00033 0.00042 0.00041 -0.00033 -0.00024 -0.00024 -0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00006 0.00002 -0.00023 -0.00023 -0.00023 -0.00027 -0.00026 -0.00026 0.00000 -0.00003 -0.00004 -0.00007 0.00032 0.00031 0.00030 0.00036 0.00035 0.00034 -0.00014 -0.00010 -0.00004 0.00000 0.00014 0.00025 0.00003 0.00014 -0.00001 -0.00012 0.00002 -0.00010 2.40339 2.69175 2.65471 1.92810 2.65411 2.77979 2.77620 2.69960 2.66796 2.87035 2.67424 2.86961 2.68705 2.67817 2.07806 2.66657 2.07320 2.06136 2.09240 2.08547 2.09239 2.09328 2.09326 2.08503 2.09249 2.09249 2.07972 2.08153 2.09770 2.09768 2.22684 1.99949 2.05685 2.06303 2.15590 2.06426 2.08128 2.10666 2.09524 2.06286 2.11360 2.10673 2.04253 2.16327 2.07739 2.12760 2.07245 2.08313 2.14373 2.07278 2.06667 2.07351 2.08610 2.12358 1.94594 1.94627 1.94596 1.88089 1.85991 1.88089 1.95205 1.95212 1.93666 1.86090 1.87902 1.87905 2.15578 2.13132 1.99609 1.93843 1.93843 1.88309 1.89975 1.90175 1.90173 1.89993 1.96136 1.96133 1.86749 1.86753 1.90150 3.14150 -0.00017 -0.00013 3.14138 -0.00031 3.14128 3.14133 -0.00027 -0.00022 3.14138 3.14148 -0.00011 -2.08307 2.08327 0.00011 1.05842 -1.05842 -3.14158 -3.14154 1.07619 -1.07605 0.00016 -2.06529 2.06565 0.00001 3.14146 -3.14152 -0.00006 0.00000 -3.14159 3.14153 -0.00006 1.03851 -3.14132 -1.03796 -2.10301 0.00034 2.10371 0.00001 -3.14159 -3.14145 0.00014 -1.04409 1.04195 3.14057 2.09736 -2.09978 -0.00116 3.14150 -0.00010 -0.00002 3.14157 -3.14148 0.00012 0.00003 -3.14155 -0.00002 3.14155 3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002256 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391404e-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 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 12 6 12 18 12 13 14 5 7 10 8 11 7 9 15 9 16 17 19 20 21 22 23 24 25 26 27 28 29 30 1.2718 1.4244 1.4048 1.0203 1.4045 1.471 1.4691 1.4286 1.4118 1.5189 1.4152 1.5185 1.4219 1.4172 1.0997 1.4111 1.0971 1.0908 1.1073 1.1036 1.1072 1.1077 1.1077 1.1033 1.1073 1.1073 1.1006 1.1015 1.11 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 12 13 5 5 7 4 4 8 2 2 7 4 4 6 5 5 9 6 6 8 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 18 18 13 14 14 7 10 10 8 11 11 7 9 9 6 15 15 9 16 16 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 127.5878 114.5605 117.8516 118.2008 123.5218 118.2773 119.249 120.7024 120.0486 118.1934 121.1 120.7065 117.0273 123.9468 119.0259 121.9019 118.7426 119.3555 122.8267 118.7612 118.412 118.803 119.5237 121.6732 111.494 111.5137 111.4962 107.7666 106.5645 107.7662 111.8433 111.8499 110.9629 106.6216 107.6589 107.6613 123.5164 122.1163 114.3673 111.063 111.0628 107.893 108.8491 108.9617 108.9627 108.8611 112.3792 112.3758 107.0011 106.9966 108.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 18 18 6 6 18 18 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 4 8 8 8 2 2 9 9 2 2 7 7 5 5 16 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 7 9 7 9 1 3 1 3 1 2 1 2 25 26 27 25 26 27 28 29 30 28 29 30 8 11 8 11 6 15 6 15 19 20 21 19 20 21 9 16 9 16 22 23 24 22 23 24 4 15 4 15 8 17 8 17 6 17 6 180.0118 0.0137 -0.0224 179.9795 -0.0125 179.9873 180.0226 0.0225 -0.0087 179.9914 180.035 0.0352 -119.3196 119.394 0.0366 60.6389 -60.6474 -180.0048 -180.0159 61.6375 -61.6768 0.0279 -118.3187 118.367 0.0008 179.9904 -179.9932 -0.0036 -0.0013 -179.9991 179.9927 -0.005 59.5156 -179.9714 -59.4574 -120.4784 0.0346 120.5486 0.0003 -179.9983 -179.9894 0.012 -59.8405 59.6817 179.9244 120.1489 -120.3289 -0.0863 180.0026 0.0003 0.0008 179.9985 -180.0017 -0.0073 0.0002 -180.0053 -0.0008 180.0049 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322491 0.000000 2.312085 2.414171 0.000000 5.272653 3.714516 6.121723 0.000000 5.210957 4.241738 6.553757 1.413352 0.000000 2.909773 1.433044 3.773753 2.433892 2.810444 0.000000 4.299647 2.421168 4.814462 1.398861 2.434390 1.410566 0.000000 4.131607 3.747959 5.817222 2.426162 1.401032 2.411861 2.792258 0.000000 2.792613 2.491587 4.431481 2.817964 2.439741 1.402125 2.439009 1.394979 0.000000 6.693966 4.918790 7.297794 1.495829 2.528280 3.799491 2.499892 3.804038 4.313730 0.000000 6.589206 5.736871 8.038891 2.531804 1.495170 4.305464 3.810648 2.507373 3.800810 2.946616 0.000000 1.221156 1.416233 1.434700 4.951868 5.219733 2.525932 3.758756 4.402045 3.010030 6.252066 6.687888 0.000000 2.702659 3.734651 1.488564 7.393554 7.650296 4.975321 6.151706 6.729370 5.341749 8.651166 9.101113 2.452672 0.000000 3.600713 2.862672 1.484537 6.386604 7.067930 4.281434 5.004842 6.557927 5.233999 7.360665 8.558046 2.519361 2.484664 0.000000 4.825297 2.628960 4.825402 2.151856 3.416144 2.173427 1.086148 3.878399 3.424711 2.691240 4.681361 4.041047 6.262083 4.724132 0.000000 4.549378 4.630979 6.494067 3.416431 2.160098 3.395582 3.882834 1.090593 2.144908 4.685091 2.709140 5.060835 7.234747 7.361673 4.968978 0.000000 2.082393 2.753727 4.129470 3.912985 3.428534 2.175262 3.435649 2.163550 1.095058 5.408762 4.670568 2.716311 4.767703 5.153847 4.336490 2.470682 0.000000 3.210228 1.021583 2.564344 3.928008 4.741715 2.087994 2.531777 4.499794 3.369363 4.892239 6.214102 2.108829 4.028730 2.513119 2.293251 5.464105 3.755622 0.000000 7.304500 5.595922 7.989469 2.152103 2.845060 4.446984 3.233630 4.162625 4.824292 1.099535 2.907485 6.909791 9.305323 7.999088 3.460316 4.928644 5.899784 5.608798 0.000000 6.911788 4.888636 7.160452 2.171495 3.455714 4.025551 2.617105 4.597371 4.839720 1.096935 4.035926 6.287404 8.584216 7.028573 2.341913 5.566151 5.915505 4.634621 1.767303 0.000000 7.258296 5.604243 7.948148 2.151762 2.845706 4.445686 3.231607 4.161663 4.822529 1.099662 2.909926 6.887078 9.292091 8.109471 3.456959 4.927253 5.895695 5.603735 1.770623 1.767068 0.000000 7.225609 6.215301 8.565258 2.853998 2.153155 4.819541 4.171396 3.239980 4.450784 2.915249 1.098870 7.244597 9.658775 8.941835 4.927051 3.475902 5.347744 6.615630 2.466500 3.971470 3.039045 0.000000 7.179464 6.224506 8.528411 2.855072 2.152887 4.819593 4.171743 3.237422 4.448839 2.917343 1.098973 7.224227 9.647416 9.043096 4.927283 3.471315 5.342907 6.613589 3.038325 3.974106 2.470895 1.772904 0.000000 6.724819 6.240319 8.418327 3.455014 2.166639 4.822121 4.600774 2.620578 4.014499 4.035579 1.097648 7.014346 9.348167 9.075662 5.560753 2.355587 4.687442 6.847307 3.964903 5.118848 3.967762 1.765911 1.765761 0.000000 3.155516 4.190803 2.174583 7.790621 8.017120 5.394831 6.571046 7.075126 5.710263 9.050472 9.450158 2.976493 1.100362 2.760423 6.691431 7.542867 5.104880 4.497462 9.601373 8.992723 9.778703 9.919142 10.092439 9.671168 0.000000 3.671132 4.509398 2.116962 8.191341 8.530936 5.813054 6.905237 7.661186 6.273954 9.385919 9.993202 3.332791 1.101717 2.783423 6.904130 8.193506 5.739481 4.632536 10.099060 9.237812 9.988194 10.576396 10.472073 10.275725 1.797596 0.000000 2.305649 3.961546 2.135511 7.416415 7.484339 4.994932 6.286863 6.429047 5.089121 8.762820 8.878785 2.557273 1.109184 3.434428 6.563841 6.796135 4.349756 4.470574 9.428006 8.821441 9.327965 9.519348 9.421117 9.010806 1.783784 1.785694 0.000000 4.404113 3.928131 2.128252 7.454438 8.152060 5.356554 6.064078 7.622883 6.281086 8.388729 9.644157 3.434384 2.595494 1.104101 5.721485 8.402514 6.129822 3.543074 9.046237 7.999880 9.115437 10.039945 10.104787 10.156890 2.824953 2.468386 3.661167 0.000000 3.848828 3.057195 2.173665 6.370674 7.034846 4.356938 5.040298 6.545952 5.272025 7.325701 8.495726 2.847923 2.969111 1.102319 4.782956 7.337847 5.216191 2.774553 7.829147 7.010012 8.180102 8.763764 9.081240 9.008708 2.847645 3.459097 3.906286 1.784201 0.000000 4.049520 2.701650 2.129550 5.890787 6.743100 4.037567 4.493014 6.428570 5.192440 6.714674 8.215515 2.849716 3.396566 1.103425 4.026104 7.332540 5.321707 2.002788 7.413643 6.271076 7.425602 8.587009 8.599920 8.838805 3.822369 3.611368 4.233976 1.768843 1.796176 0.000000 1.8506508 0.3052063 0.2648440 -9.93723 -9.91635 -9.90163 -9.89337 -9.89198 -9.88543 -9.88474 -9.87989 -9.87825 -0.97651 -0.85929 -0.83863 -0.77278 -0.69847 -0.68830 -0.65483 -0.63619 -0.61921 -0.59466 -0.54971 -0.53378 -0.49678 -0.48449 -0.45264 -0.42348 -0.42013 -0.41459 -0.40283 -0.38498 -0.37381 -0.36898 -0.36880 -0.36092 -0.35324 -0.35067 -0.34983 -0.33712 -0.32927 -0.32572 -0.31234 -0.29850 -0.28812 -0.25274 -0.21580 -0.21006 -0.19700 -0.17474 -0.02368 -0.01971 0.02118 0.04467 0.07487 0.09088 0.09232 0.10477 0.11372 0.11928 0.12370 0.13365 0.14384 0.14885 0.15030 0.15394 0.15925 0.16272 0.16891 0.17610 0.19052 0.19529 0.20168 0.20573 0.21163 0.22366 0.22996 0.24100 0.24458 0.26527 0.26897 0.27808 0.27975 0.29143 0.29451 0.30081 0.30681 0.32208 0.32804 0.33233 0.34120 0.35292 0.36252 0.37371 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4.585539 6.495805 5.268097 6.802353 8.313408 2.897846 3.270185 1.110048 4.120255 7.399523 5.381748 2.205690 7.403446 6.337583 7.617910 8.609055 8.793571 8.913618 3.326205 3.784070 4.099082 1.777783 0.000000 4.093575 2.831021 2.152241 5.974042 6.828770 4.116767 4.585252 6.495954 5.268299 6.802002 8.313429 2.898052 3.270462 1.110061 4.119726 7.399767 5.382089 2.204970 7.616730 6.336930 7.404153 8.793641 8.609266 8.913464 3.784283 3.326754 4.099289 1.777743 1.806825 0.000000 1.7884783 0.3028376 0.2607102 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= 168 168 168 168 168 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 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= 6786 NPrTT= 34272 LenC2= 6132 LenP2D= 20356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.361011563873 -612.317474008901 0.043537554972 -612.584900899964 -0.267426891063 -612.580896767409 0.004004132556 -612.660685129846 -0.079788362437 -612.699815504390 -0.039130374544 -612.700513757423 -0.000698253033 -612.700659949065 -0.000146191642 -612.700666986203 -0.000007037139 -612.700622853927 0.000044132276 -612.700622348609 0.000000505318 -612.700623163014 -0.000000814405 -612.700623160138 0.000000002876 -612.700623188204 -0.000000028066 -612.700623189199 -0.000000000996 -612.700623189203 -0.000000000004 -612.700623189213 -0.000000000010 -612.700623189 17 6.100658553351e+02 -3.155316506687e+03 1.068252159810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00692456e-01 1.49755084e+00 -2.31111965e-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 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 0.004382675 -0.064163049 -0.002932234 -0.005656104 -0.005072590 0.002205408 -0.000052100 -0.000331767 -0.018376568 -0.001289412 0.005060854 0.000790019 0.002830994 -0.005683600 -0.000598318 -0.018445360 0.010515376 -0.001091218 -0.001225475 -0.006459710 -0.000707209 0.001350583 -0.001749904 0.000103247 -0.009281596 -0.015159835 -0.001427972 0.006991409 0.005580810 0.000546150 0.008445539 -0.002021072 -0.000266537 -0.006129632 0.062143064 0.010351639 0.002846171 -0.005199911 0.014327694 0.000944478 0.000518921 0.010590416 -0.002569878 0.007327939 0.000558351 0.001665844 -0.003326805 -0.000349769 0.001696410 0.004570091 0.000316264 -0.000791148 -0.001612226 -0.001122433 0.004487182 0.000231706 -0.003101627 -0.003413388 0.003150442 0.000348492 0.004538500 -0.000286855 0.002874105 0.004534847 0.002958826 -0.003201270 0.004621768 0.002305425 0.003463850 -0.001573913 -0.003846973 -0.000364261 -0.000205385 0.001416883 -0.006143138 -0.001832977 0.001925219 -0.000348965 0.001275469 0.006267461 -0.002266962 0.000850103 -0.001569991 0.001251640 0.001293233 -0.000791373 -0.004928339 -0.000288836 0.003302647 -0.000500455 0.064163049 0.010730524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.711733385724 -612.711744025639 -0.000010639915 -612.711743993204 0.000000032435 -612.711744048540 -0.000000055336 -612.711744057846 -0.000000009305 -612.711744058030 -0.000000000184 -612.711744058052 -0.000000000022 -612.711744058050 0.000000000002 -612.711744058 8 6.096113646490e+02 -3.142502276559e+03 1.062105473857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718191 -14.030889 -14.028316 -10.018375 -9.945511 -9.941965 -9.920563 -9.906044 -9.897955 -9.895409 -9.889199 -9.888919 -9.884258 -9.882014 -0.950277 -0.859575 -0.842788 -0.765830 -0.695422 -0.682709 -0.665259 -0.640899 -0.619059 -0.595319 -0.548495 -0.533704 -0.496609 -0.488473 -0.456640 -0.428396 -0.423512 -0.411149 -0.403357 -0.379396 -0.371268 -0.369903 -0.368167 -0.360628 -0.356259 -0.349185 -0.347316 -0.336657 -0.331499 -0.327614 -0.306570 -0.298996 -0.285713 -0.249771 -0.207961 -0.202031 -0.197534 -0.174263 -0.024380 -0.022246 0.027202 0.045676 0.071969 0.087906 0.091390 0.094592 0.110789 0.115528 0.121023 0.126475 0.137844 0.139301 0.150926 0.151400 0.156115 0.159867 0.165964 0.173994 0.189570 0.191756 0.192424 0.203007 0.206671 0.221774 0.223857 0.236806 0.247001 0.261255 0.269402 0.272903 0.281418 0.288416 0.291742 0.296437 0.300533 0.316061 0.326608 0.339265 0.346693 0.351397 0.360668 0.369507 0.374586 0.378842 0.388301 0.399391 0.406909 0.410165 0.418718 0.426732 0.438949 0.451099 0.457676 0.483172 0.486457 0.499231 0.515990 0.530120 0.534522 0.573305 0.603661 0.606572 0.644048 0.645497 0.654569 0.666318 0.698196 0.719646 0.730876 0.804713 0.813275 0.820436 0.837706 0.868006 0.876024 0.896111 0.916826 0.934581 0.971602 0.977477 1.008703 1.015368 1.018095 1.025779 1.034067 1.067991 1.072109 1.091372 1.093148 1.127339 1.139894 1.153860 1.157922 1.181774 1.202753 1.219830 1.283571 1.313284 1.349346 1.371491 1.408137 1.453655 1.492264 1.725621 22.309138 22.405555 22.522159 22.558027 22.564012 22.602510 22.635344 22.650690 22.692267 22.727108 22.811847 31.491401 31.531368 41.571474 29.117814 22.044882 22.047435 15.960167 15.957921 15.957034 15.957804 15.955702 15.955571 15.953790 15.954701 15.956011 15.956124 15.954214 2.284705 2.224890 1.909180 1.521132 1.555953 1.525160 1.505088 1.556586 1.514740 1.567116 1.479075 1.557483 1.448698 1.541981 1.403364 1.030936 1.342322 1.240727 1.410489 0.894552 1.236662 1.055413 1.339192 1.210099 1.540870 1.392619 0.988963 1.149700 1.462763 1.587373 1.204852 1.513906 1.414951 1.443390 1.167207 2.395462 1.950639 1.508272 1.595040 1.472154 2.148608 1.255024 1.533358 1.213092 1.206609 1.106333 1.135299 1.734152 1.119690 1.578514 0.985919 1.133517 1.064791 0.984208 1.018786 1.103228 1.649988 1.132531 1.281814 0.677697 1.590736 1.051958 1.433720 1.178628 1.646065 1.709269 1.220040 1.336562 1.545446 1.658201 1.742412 1.792694 1.334102 1.264883 1.672027 1.680809 1.954704 1.737638 1.914653 1.266564 2.031255 1.579067 1.372561 2.006831 2.251051 2.454297 2.035279 1.500265 1.937411 1.906244 2.330079 1.499958 2.078304 2.096729 1.481514 2.256972 3.113965 2.600568 1.559886 2.504508 2.258680 2.148294 3.249631 2.248358 2.312124 2.387029 2.514872 2.372444 2.337822 2.657578 2.443686 2.636704 2.730336 3.024629 3.036166 2.868296 3.004266 2.915066 2.876626 2.987534 2.515464 2.844091 2.505862 2.637118 2.918289 2.724963 2.760389 2.742126 2.555145 2.845315 2.655321 2.553030 2.811314 2.759221 2.784926 2.537110 2.882598 2.758910 2.876878 2.710504 3.675153 3.323288 3.866950 5.021869 57.410721 57.394952 57.392801 57.409216 57.397013 57.406967 57.394700 57.401632 57.388455 57.395945 57.384323 80.071538 80.072224 105.845499 6.096113646490D+02 PT2326.200S 2017-10-10T12:31:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267799 -0.503856 -0.183217 0.399611 0.346554 0.497101 -0.698689 -0.446220 -0.355333 -0.827436 -0.827510 0.293411 -0.633329 -0.641927 0.229282 0.234845 0.309400 0.296183 0.226613 0.229070 0.227165 0.222333 0.222894 0.234552 0.220833 0.225809 0.279013 0.236960 0.238456 0.215229 0.00000 -9.94197 -9.92056 -9.90604 -9.89795 -9.89541 -9.88920 -9.88892 -9.88426 -9.88201 -0.95028 -0.85957 -0.84279 -0.76583 -0.69542 -0.68271 -0.66526 -0.64090 -0.61906 -0.59532 -0.54849 -0.53370 -0.49661 -0.48847 -0.45664 -0.42840 -0.42351 -0.41115 -0.40336 -0.37940 -0.37127 -0.36990 -0.36817 -0.36063 -0.35626 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13249 0.85924 0.96807 0.86115 1.29677 1.00869 1.08461 0.45796 0.22912 0.41950 1.15908 0.83119 0.81609 0.75493 0.96082 0.97990 1.19297 0.13939 0.17149 0.50220 1.15912 0.83123 0.81241 0.68049 0.94078 0.92660 1.22373 0.09087 0.04479 0.45573 1.17441 0.81394 0.75508 0.40154 0.90645 0.90390 0.76588 -0.11953 -0.18952 0.20262 1.17438 0.81398 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0.51104 0.24161 0.51040 0.25472 0.51040 0.25478 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 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 -0.317611 -0.508064 -0.165753 0.385247 0.330773 0.503396 -0.680984 -0.415300 -0.366328 -0.816349 -0.816372 0.297539 -0.631896 -0.670887 0.213436 0.226774 0.309595 0.320985 0.225902 0.224455 0.225885 0.221673 0.221603 0.230637 0.222384 0.222386 0.289826 0.247350 0.234880 0.234818 0.00000 -4.27179853e-01 1.80150945e+00 5.51588622e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0858 4.5790 0.0014 4.7060 -64.6449 -80.8554 -88.4508 -10.2312 -0.0504 0.0207 13.3388 -2.8717 -10.4671 -10.2312 -0.0504 0.0207 -46.2565 3.0298 0.0548 6.4552 23.0768 0.0881 -2.2918 -0.8386 0.0054 -0.0462 -4139.2940 -829.2573 -118.4788 -40.8566 3.8009 -30.8399 0.0926 4.8441 -0.0509 -884.9814 -792.9588 -171.4439 0.1367 1.5441 12.5668 0 -612.7117441 4.537E-9 7.873E-6 9.9170924,-2.1350363,-7.7820561,-7.6066128,-0.0374645,0.0154129 C01 [X(C11H16N2O1)] -0.4271799 1.8015094 0.0005516 @ -0.000000909 -0.000017007 0.000002048 0.000007395 -0.000015459 0.000012290 0.000012861 0.000020273 -0.000008846 -0.000007250 0.000002734 -0.000001849 -0.000002916 -0.000013686 -0.000003191 -0.000011379 0.000010223 -0.000006291 0.000010100 -0.000005837 -0.000000106 0.000001574 -0.000000416 0.000005990 -0.000006317 -0.000002143 0.000004224 0.000006642 -0.000000548 -0.000001342 0.000003199 -0.000007851 -0.000003414 0.000025177 0.000029462 -0.000001968 -0.000023439 -0.000002846 -0.000002329 -0.000001267 0.000011566 0.000014836 0.000000457 0.000001894 -0.000000509 -0.000004542 -0.000005445 -0.000000225 -0.000003772 -0.000001325 -0.000003009 -0.000002991 0.000000932 -0.000005157 0.000002837 -0.000008006 0.000001244 0.000001808 -0.000003959 -0.000001750 0.000002015 -0.000006611 0.000002421 -0.000000610 -0.000004920 0.000001861 -0.000002284 -0.000007380 0.000003057 -0.000004654 -0.000008291 -0.000001537 -0.000002721 0.000006514 0.000000710 -0.000001602 0.000008937 0.000001083 -0.000004004 0.000013335 -0.000000606 -0.000000841 0.000001638 -0.000001161 0.000004790 0.000000985 -0.000002709 0.000002640 0.000003237 -0.000003764 176.13049999999993 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000185668 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2450.inp" -scrdir="/scratch/" chk=000185668-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185668 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 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000039 0.000010 0.002207 0.000667 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.629130e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.0736819611 172 400 172 52 52 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 0 176.13049999999993 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358850 0.000000 2.342928 2.360966 0.000000 5.394223 3.743568 6.103525 0.000000 5.354111 4.283552 6.578686 1.428554 0.000000 2.976749 1.424433 3.733564 2.477286 2.861539 0.000000 4.378024 2.427274 4.762644 1.411830 2.450499 1.421925 0.000000 4.259196 3.770161 5.851053 2.440010 1.415152 2.434479 2.787013 0.000000 2.895126 2.508414 4.456545 2.855961 2.481702 1.417221 2.446617 1.411082 0.000000 6.830380 4.962556 7.274421 1.518915 2.561958 3.861212 2.539285 3.843355 4.374713 0.000000 6.760357 5.802062 8.091142 2.566654 1.518525 4.379893 3.851942 2.550147 3.865493 2.988454 0.000000 1.271816 1.404826 1.404470 5.003448 5.301837 2.538459 3.772779 4.478611 3.073388 6.309913 6.797189 0.000000 2.784384 3.716738 1.470969 7.437742 7.765116 4.995192 6.143869 6.870849 5.460772 8.676075 9.252712 2.467560 0.000000 3.696253 2.795940 1.469109 6.262582 7.022954 4.199373 4.852447 6.562066 5.253817 7.194071 8.534313 2.531752 2.523796 0.000000 4.886276 2.626696 4.736350 2.166944 3.442242 2.182698 1.099654 3.886663 3.441670 2.723859 4.730884 4.029537 6.191329 4.489133 0.000000 4.686013 4.661335 6.557292 3.433023 2.168019 3.422431 3.884094 1.097088 2.160541 4.725815 2.740112 5.155158 7.425310 7.413608 4.983746 0.000000 2.179898 2.760004 4.180073 3.946770 3.471583 2.173023 3.435326 2.190313 1.090821 5.465473 4.740157 2.786265 4.932636 5.235224 4.342214 2.506115 0.000000 3.244546 1.020305 2.489705 3.928259 4.758187 2.068386 2.517552 4.502648 3.375593 4.903118 6.252439 2.086585 3.957318 2.334985 2.264939 5.477132 3.757422 0.000000 7.432966 5.654738 7.960384 2.183018 2.886168 4.518761 3.279828 4.213001 4.895620 1.107253 2.952272 6.970875 9.343481 7.903342 3.499924 4.979283 5.967591 5.627527 0.000000 7.007846 4.902687 7.087385 2.180466 3.481888 4.058941 2.637823 4.620437 4.877551 1.103580 4.081430 6.301965 8.537337 6.788516 2.353105 5.594356 5.945880 4.617088 1.785953 0.000000 7.433332 5.655311 7.960958 2.183038 2.885814 4.519149 3.280249 4.212845 4.895767 1.107243 2.951564 6.971372 9.344041 7.904200 3.500560 4.978978 5.967731 5.628106 1.775119 1.785940 0.000000 7.383817 6.296795 8.603104 2.900164 2.187390 4.906600 4.227364 3.291556 4.526479 2.963041 1.107719 7.351395 9.802709 8.960491 4.989766 3.515142 5.425841 6.663902 2.516768 4.028181 3.079934 0.000000 7.384836 6.297081 8.603538 2.899217 2.187457 4.906880 4.226864 3.292643 4.527421 2.960941 1.107699 7.352013 9.803402 8.960675 4.988900 3.516782 5.427093 6.663732 3.078209 4.025927 2.513999 1.776518 0.000000 6.875645 6.285468 8.468068 3.479525 2.173046 4.873277 4.623514 2.642481 4.053044 4.079474 1.103347 7.111209 9.513330 9.072556 5.595811 2.366521 4.735359 6.869320 4.017774 5.164045 4.016469 1.784915 1.784927 0.000000 3.542277 4.360286 2.135563 8.055283 8.425022 5.655198 6.746475 7.559006 6.160553 9.250520 9.911606 3.204151 1.107300 2.830083 6.726881 8.118589 5.648726 4.499570 9.839614 9.063838 10.001404 10.371750 10.525576 10.187408 0.000000 3.542960 4.360664 2.135554 8.055655 8.425533 5.655645 6.746788 7.559624 6.161175 9.250824 9.912180 3.204595 1.107292 2.830138 6.727051 8.119282 5.649434 4.499601 10.001148 9.063930 9.840641 10.525559 10.373142 10.187813 1.801238 0.000000 2.252694 3.875690 2.090391 7.432737 7.555385 4.955677 6.247058 6.508592 5.129564 8.779304 8.991538 2.480128 1.100552 3.428736 6.482936 6.919296 4.418504 4.370375 9.415545 8.778289 9.415917 9.587233 9.588084 9.128337 1.797022 1.797027 0.000000 4.444725 3.875428 2.101863 7.359104 8.121439 5.288990 5.947946 7.627537 6.294370 8.257733 9.634024 3.415057 2.534717 1.101496 5.540221 8.447785 6.188459 3.430920 8.962588 7.803634 8.963456 10.057150 10.057340 10.159881 2.578961 2.578711 3.604992 0.000000 4.093160 2.831044 2.152271 5.974271 6.828802 4.116792 4.585540 6.495805 5.268097 6.802353 8.313408 2.897845 3.270185 1.110048 4.120255 7.399523 5.381747 2.205690 7.403446 6.337583 7.617911 8.609055 8.793571 8.913618 3.326205 3.784070 4.099082 1.777783 0.000000 4.093575 2.831021 2.152241 5.974042 6.828770 4.116767 4.585252 6.495954 5.268299 6.802002 8.313429 2.898052 3.270462 1.110061 4.119726 7.399767 5.382090 2.204970 7.616730 6.336930 7.404152 8.793640 8.609266 8.913464 3.784283 3.326755 4.099289 1.777743 1.806826 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:11,10,13,14,8,9,7,5,4,6,12,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s5;s6s8;s4;s5;s1s2s3;s3;s3;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7884782 0.3028376 0.2607102 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= 6786 NPrTT= 34272 LenC2= 6132 LenP2D= 20356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.380026261032 -612.273217428308 0.106808832724 -612.586383462781 -0.313166034473 -612.622428099763 -0.036044636982 -612.689874822396 -0.067446722633 -612.710420896022 -0.020546073626 -612.711631944942 -0.001211048920 -612.711748062705 -0.000116117763 -612.711753191138 -0.000005128433 -612.711730244432 0.000022946706 -612.711729476261 0.000000768172 -612.711730621807 -0.000001145546 -612.711730615420 0.000000006386 -612.711730651488 -0.000000036068 -612.711730653264 -0.000000001776 -612.711730653327 -0.000000000063 -612.711730653344 -0.000000000017 -612.711730653 17 6.096114402130e+02 -3.142502360347e+03 1.062105507520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 3.69D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.13D+01 2.13D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.37D-01 7.29D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 9.89D-05 1.41D-03. 53 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.83D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.89D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 1.05D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.610 2.666 139.194 -0.003 -0.003 75.232 339.465 5.352 280.870 -0.007 -0.012 117.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.600S 2017-10-10T12:36:29.000+02:00 -18.71819 -14.03089 -14.02832 -10.01838 -9.94551 -9.94196 -9.92056 -9.90604 -9.89795 -9.89541 -9.88920 -9.88892 -9.88426 -9.88201 -0.95028 -0.85957 -0.84279 -0.76583 -0.69542 -0.68271 -0.66526 -0.64090 -0.61906 -0.59532 -0.54849 -0.53370 -0.49661 -0.48847 -0.45664 -0.42840 -0.42351 -0.41115 -0.40336 -0.37939 -0.37127 -0.36990 -0.36817 -0.36063 -0.35626 -0.34918 -0.34732 -0.33666 -0.33150 -0.32761 -0.30657 -0.29900 -0.28571 -0.24977 -0.20796 -0.20203 -0.19753 -0.17426 -0.02438 -0.02225 0.02720 0.04568 0.07197 0.08791 0.09139 0.09459 0.11079 0.11553 0.12102 0.12648 0.13784 0.13930 0.15093 0.15140 0.15612 0.15987 0.16597 0.17399 0.18957 0.19176 0.19243 0.20301 0.20667 0.22177 0.22386 0.23681 0.24700 0.26125 0.26940 0.27290 0.28142 0.28842 0.29174 0.29645 0.30054 0.31606 0.32661 0.33926 0.34670 0.35141 0.36067 0.36951 0.37458 0.37884 0.38830 0.39939 0.40692 0.41017 0.41872 0.42676 0.43897 0.45110 0.45767 0.48317 0.48646 0.49923 0.51599 0.53012 0.53452 0.57331 0.60367 0.60657 0.64405 0.64550 0.65457 0.66632 0.69820 0.71964 0.73088 0.80471 0.81327 0.82043 0.83771 0.86801 0.87603 0.89611 0.91683 0.93458 0.97160 0.97748 1.00870 1.01537 1.01810 1.02578 1.03407 1.06799 1.07211 1.09137 1.09315 1.12734 1.13990 1.15386 1.15792 1.18178 1.20275 1.21983 1.28357 1.31329 1.34935 1.37149 1.40814 1.45366 1.49226 1.72562 22.30914 22.40555 22.52216 22.55803 22.56401 22.60251 22.63535 22.65069 22.69227 22.72711 22.81185 31.49140 31.53137 41.57148 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 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 -0.317612 -0.508070 -0.165742 0.385248 0.330810 0.503418 -0.680995 -0.415310 -0.366341 -0.816333 -0.816386 0.297532 -0.631889 -0.670889 0.213438 0.226773 0.309592 0.320987 0.225895 0.224452 0.225878 0.221668 0.221598 0.230638 0.222382 0.222384 0.289824 0.247349 0.234881 0.234819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.317612 -0.187083 -0.165742 0.385248 0.330810 0.503418 -0.467557 -0.188537 -0.056749 -0.140108 -0.142482 0.297532 0.102701 0.046160 0.00000 4.45384244e-01 1.79709456e+00 2.15528405e-04 2.18610099e+02 2.66646357e+00 1.39194375e+02 -3.27313976e-03 -3.10498242e-03 7.52318435e+01 -0.0007 -0.0005 0.0006 5.0417 7.8736 16.3566 33.6079 50.2480 75.8632 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 33.5911 50.2211 75.8338 110.4201 114.0140 115.7845 136.6103 158.7448 168.0192 213.9215 237.5323 238.7021 259.8044 295.3823 338.6520 374.1767 415.6249 447.2946 447.8682 515.1919 540.8804 589.4674 594.8300 611.5977 702.3507 722.1281 738.6574 765.0865 850.3872 857.3122 866.5215 924.3590 979.7664 988.5466 993.3776 1029.4415 1030.5253 1051.5651 1059.9868 1095.4706 1123.8500 1136.0938 1161.3757 1187.5695 1228.3253 1258.4741 1271.6591 1308.4411 1333.6543 1371.8522 1392.7699 1400.5574 1409.5600 1418.7353 1449.1620 1461.1484 1467.3511 1475.0345 1479.5507 1480.5610 1482.5292 1494.2851 1496.6878 1506.7923 1519.8092 1595.0966 1620.9570 1631.8865 2935.0398 2963.3016 2963.8593 2969.1936 3001.2529 3033.0373 3036.5956 3042.4973 3078.5675 3081.0884 3091.6710 3096.8503 3115.8395 3122.0509 3195.4694 3549.9278 2.9929 3.6987 1.7571 3.8474 1.1389 2.0953 1.9216 1.1334 1.2617 2.2437 4.1624 2.5484 4.0380 2.7074 3.4832 4.0797 3.0938 2.7976 3.2330 4.3587 1.3518 5.6128 2.6496 4.7660 11.2466 2.6397 4.8396 4.8076 1.2838 6.2115 1.5546 3.2642 1.3151 1.7132 1.5956 1.4371 1.9369 1.6319 1.4211 1.2346 1.9399 1.3255 1.9708 1.9469 1.7681 5.3939 1.8395 2.0111 3.2054 4.5357 1.2428 1.8846 1.7764 1.1511 1.1786 1.0469 1.1274 1.0456 1.1913 1.0441 1.0946 1.0444 1.1724 2.6344 2.1219 5.8909 4.3296 6.0348 1.0385 1.0375 1.0371 1.0376 1.1018 1.0970 1.1024 1.0969 1.0983 1.0976 1.0905 1.0939 1.0961 1.0907 1.0943 1.0752 0.0020 0.0055 0.0060 0.0276 0.0087 0.0166 0.0211 0.0168 0.0210 0.0605 0.1384 0.0856 0.1606 0.1392 0.2354 0.3365 0.3149 0.3298 0.3821 0.6816 0.2330 1.1491 0.5524 1.0503 3.2687 0.8110 1.5558 1.6581 0.5470 2.6898 0.6878 1.6433 0.7438 0.9864 0.9277 0.8973 1.2119 1.0632 0.9408 0.8729 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