Gaussian 09 GINC-KIMIK2124 CBGUSER 000033059 EM64L-G09RevD.01 2-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3042.inp" -scrdir="/scratch/" chk=000033059.chk nprocshared=8 mem=31GB #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 000033059 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 16 14 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 9 3 6 7 8 5 6 17 18 7 19 20 21 22 23 24 9 25 10 12 13 14 15 16 14 26 15 27 28 29 30 31 32 1.222 1.3428 1.4606 1.4594 1.2867 1.5215 1.5247 1.0958 1.0951 1.5162 1.097 1.0941 1.097 1.0948 1.0945 1.0969 1.4913 1.1043 1.4789 1.3827 1.3828 1.3949 1.395 1.4914 1.3949 1.085 1.3948 1.086 1.0868 1.0869 1.0954 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 6 2 5 5 5 6 6 17 4 4 4 7 7 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 9 1 1 8 9 9 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 11 11 11 30 30 31 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 8 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 25 25 8 10 10 12 13 13 15 16 16 14 26 26 15 27 27 12 28 28 13 29 29 30 31 32 31 32 32 117.1547 118.1916 106.9091 112.3458 105.4523 110.5714 110.7281 110.2889 111.8766 107.9444 104.338 109.6418 112.2009 110.2416 112.441 107.9534 105.1761 111.0531 111.3046 109.7138 111.4495 108.1505 102.3829 112.8226 110.9115 111.2899 110.6848 108.6716 118.0722 126.421 115.5068 116.6464 123.2468 120.1053 119.1227 119.1168 121.7605 119.9882 120.0035 120.0082 119.1184 122.8468 118.0345 119.1251 121.8926 118.9823 120.0094 120.6606 119.3298 119.9984 120.6741 119.3274 111.1397 111.1558 110.0698 106.9864 108.6938 108.6942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 25 25 1 1 8 8 9 9 13 13 9 9 12 12 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 26 26 10 10 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 8 8 4 21 22 4 21 22 5 23 24 5 23 24 9 25 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 1 10 1 10 12 13 12 13 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 30 31 32 30 31 32 11 28 11 28 11 29 11 29 149.9973 -79.776 164.8128 46.1979 -74.359 29.5077 -89.1073 150.3359 -175.1793 65.1045 -57.0783 -40.4172 -160.1334 77.6838 179.8226 -0.0915 -17.4322 100.6274 -139.4287 101.7774 -140.163 -20.2191 -138.6268 -20.5671 99.3768 -6.5329 112.9776 -127.2659 -125.9299 -6.4195 113.3371 113.911 -126.5786 -6.822 34.8965 155.6775 -83.3653 -82.7515 38.0296 158.9868 156.7346 -82.4843 38.4729 90.2782 -90.1586 -89.7983 89.7648 179.5417 -0.4869 0.0085 179.98 179.9865 -0.2421 0.0158 179.7872 -179.9822 0.0451 -0.0115 -179.9842 0.0191 -179.8336 179.9646 0.1119 -0.0148 179.8764 -179.9602 -0.069 30.6231 149.6679 -89.849 -149.4314 -30.3867 90.0964 -0.0194 179.8352 -179.8018 0.0528 0.0109 -179.8818 179.9843 0.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7274 LenP2D= 23839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00203 0.00273 0.00543 0.00980 0.01083 0.01632 0.01888 0.02150 0.02157 0.02157 0.02182 0.02230 0.02251 0.02270 0.02343 0.02669 0.03066 0.03553 0.03879 0.04697 0.05065 0.05271 0.05327 0.05672 0.05939 0.06246 0.06546 0.06934 0.07113 0.07170 0.07302 0.08387 0.08428 0.09114 0.10112 0.11352 0.15683 0.15986 0.15995 0.16000 0.16001 0.16015 0.16038 0.16702 0.20603 0.20972 0.22015 0.22517 0.22976 0.23749 0.24599 0.24997 0.25214 0.25843 0.28153 0.28574 0.29880 0.30914 0.32288 0.33309 0.33484 0.33896 0.33950 0.34065 0.34101 0.34189 0.34205 0.34249 0.34279 0.34288 0.34340 0.34396 0.34442 0.35070 0.35179 0.35235 0.35305 0.35614 0.37925 0.42321 0.43309 0.46151 0.46479 0.48138 0.48245 0.53075 0.60679 0.74742 0.92939 RFO step: Lambda=-2.49577807D-08. 1 2 0.00071571 0.00000028 0.00000019 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.42693 2.53749 2.80099 2.81222 2.52089 2.93913 2.91891 2.08823 2.08320 2.92601 2.08815 2.08333 2.08383 2.09581 2.09307 2.09757 2.78945 2.08382 2.84715 2.68690 2.68924 2.68094 2.68497 2.86885 2.66603 2.06331 2.65769 2.06966 2.07384 2.07328 2.08672 2.08714 2.09355 2.09038 2.21718 1.97562 2.09496 1.80599 1.92332 1.96438 1.92056 1.96054 1.88848 1.81920 1.92137 1.96576 1.91837 1.95506 1.88391 1.79442 1.91732 1.92793 1.98653 1.94695 1.88950 1.80087 1.93221 1.92068 1.96781 1.96343 1.87882 2.17673 2.14664 1.95977 2.02186 2.08371 2.17762 2.18174 2.03704 2.06438 2.05808 2.11348 2.11149 2.10051 2.07939 2.10329 2.11174 2.05378 2.11765 2.12035 2.07954 2.08330 2.11128 2.08283 2.08908 1.94728 1.94678 1.93569 1.88808 1.87223 1.87029 -3.12819 0.00902 2.85020 0.72966 -1.35359 -0.28759 -2.40813 1.79181 3.04074 0.93115 -1.14367 -0.10499 -2.21458 1.99378 3.13153 0.00090 -0.63455 1.42205 -2.75775 1.41833 -2.80825 -0.70487 -2.75520 -0.69860 1.40479 0.55659 2.62933 -1.50951 -1.49823 0.57452 2.71887 2.67981 -1.53063 0.61372 0.45332 2.53850 -1.61592 -1.60534 0.47984 2.60861 2.58359 -1.61441 0.51435 -3.12222 0.01827 0.00943 -3.13327 -3.10854 0.02527 0.03419 -3.11518 3.13419 -0.00429 0.00048 -3.13799 -3.13621 0.00035 -0.00185 3.13471 -0.00765 3.13255 3.11618 -0.02680 0.00624 -3.13353 -3.11762 0.02580 0.48691 2.60075 -1.59914 -2.67298 -0.55914 1.52415 0.00438 -3.13582 -3.14038 0.00261 -0.00158 3.13818 -3.13796 0.00180 0.00008 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 -0.00011 0.00009 0.00003 0.00002 -0.00006 0.00007 -0.00002 0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00015 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00006 0.00005 -0.00001 0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00005 -0.00001 -0.00002 0.00007 -0.00003 0.00003 0.00011 -0.00014 0.00004 0.00008 -0.00002 -0.00006 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00037 -0.00016 -0.00006 -0.00005 -0.00006 0.00040 0.00041 0.00040 -0.00006 -0.00011 -0.00014 -0.00057 -0.00061 -0.00064 0.00039 0.00012 -0.00030 -0.00035 -0.00036 -0.00031 -0.00036 -0.00037 -0.00024 -0.00029 -0.00030 -0.00006 -0.00010 -0.00001 -0.00008 -0.00012 -0.00003 -0.00011 -0.00015 -0.00006 0.00051 0.00051 0.00058 0.00060 0.00059 0.00067 0.00058 0.00057 0.00065 -0.00049 -0.00049 -0.00025 -0.00025 0.00074 0.00071 0.00073 0.00070 0.00001 0.00003 0.00003 0.00006 -0.00005 -0.00008 -0.00008 -0.00011 -0.00007 -0.00010 -0.00009 -0.00012 0.00002 0.00005 0.00005 0.00007 -0.00053 -0.00051 -0.00053 -0.00056 -0.00054 -0.00056 0.00004 0.00007 0.00002 0.00005 0.00005 0.00003 0.00008 0.00006 0.00005 0.00002 0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00004 0.00008 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00014 -0.00023 -0.00023 -0.00024 -0.00024 0.00009 0.00008 0.00008 0.00027 0.00025 0.00025 -0.00008 -0.00009 -0.00010 -0.00023 -0.00011 0.00001 0.00006 0.00005 0.00003 0.00008 0.00007 0.00003 0.00007 0.00007 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2.08320 2.92591 2.08815 2.08334 2.08382 2.09578 2.09303 2.09757 2.78926 2.08385 2.84717 2.68690 2.68924 2.68092 2.68497 2.86884 2.66603 2.06331 2.65767 2.06966 2.07384 2.07328 2.08671 2.08714 2.09354 2.09035 2.21723 1.97560 2.09498 1.80596 1.92337 1.96435 1.92056 1.96051 1.88852 1.81919 1.92133 1.96577 1.91839 1.95508 1.88391 1.79441 1.91731 1.92786 1.98653 1.94697 1.88955 1.80081 1.93219 1.92064 1.96790 1.96339 1.87888 2.17679 2.14645 1.95990 2.02196 2.08365 2.17757 2.18169 2.03709 2.06438 2.05808 2.11350 2.11147 2.10050 2.07940 2.10328 2.11174 2.05374 2.11769 2.12036 2.07953 2.08330 2.11128 2.08282 2.08908 1.94728 1.94678 1.93565 1.88811 1.87225 1.87028 -3.12768 0.00863 2.84990 0.72936 -1.35389 -0.28710 -2.40764 1.79229 3.04095 0.93130 -1.14356 -0.10564 -2.21529 1.99304 3.13169 0.00091 -0.63483 1.42176 -2.75806 1.41806 -2.80854 -0.70517 -2.75541 -0.69882 1.40455 0.55646 2.62920 -1.50956 -1.49839 0.57435 2.71878 2.67961 -1.53084 0.61360 0.45386 2.53903 -1.61528 -1.60475 0.48041 2.60929 2.58415 -1.61387 0.51501 -3.12262 0.01766 0.00917 -3.13374 -3.10753 0.02618 0.03542 -3.11405 3.13413 -0.00438 0.00053 -3.13799 -3.13620 0.00030 -0.00194 3.13457 -0.00774 3.13244 3.11608 -0.02693 0.00629 -3.13347 -3.11755 0.02588 0.48568 2.59955 -1.60039 -2.67424 -0.56036 1.52288 0.00442 -3.13576 -3.14029 0.00271 -0.00155 3.13820 -3.13786 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.003338 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.989145e-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 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 9 3 6 7 8 5 6 17 18 7 19 20 21 22 23 24 9 25 10 12 13 14 15 16 14 26 15 27 28 29 30 31 32 1.2843 1.3428 1.4822 1.4882 1.334 1.5553 1.5446 1.105 1.1024 1.5484 1.105 1.1025 1.1027 1.1091 1.1076 1.11 1.4761 1.1027 1.5066 1.4218 1.4231 1.4187 1.4208 1.5181 1.4108 1.0919 1.4064 1.0952 1.0974 1.0971 1.1042 1.1045 1.1079 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 6 2 5 5 5 6 6 17 4 4 4 7 7 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 9 1 1 8 9 9 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 11 11 11 30 30 31 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 8 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 25 25 8 10 10 12 13 13 15 16 16 14 26 26 15 27 27 12 28 28 13 29 29 30 31 32 31 32 32 119.77 127.0348 113.1948 120.0326 103.4759 110.1983 112.5504 110.0399 112.3307 108.202 104.2327 110.0863 112.6295 109.9148 112.0164 107.94 102.8124 109.8544 110.4623 113.8197 111.5521 108.2605 103.1822 110.7073 110.0468 112.7474 112.4961 107.6486 124.7173 122.9933 112.2868 115.844 119.3875 124.7684 125.0044 116.7138 118.2804 117.9193 121.0935 120.9792 120.3502 119.14 120.5095 120.994 117.6732 121.3321 121.4872 119.1486 119.3641 120.9675 119.3371 119.6953 111.571 111.5425 110.9066 108.1789 107.2706 107.1598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 25 25 1 1 8 8 9 9 13 13 9 9 12 12 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 26 26 10 10 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 8 8 4 21 22 4 21 22 5 23 24 5 23 24 9 25 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 1 10 1 10 12 13 12 13 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 30 31 32 30 31 32 11 28 11 28 11 29 11 -179.2319 0.5167 163.3042 41.8062 -77.555 -16.4775 -137.9754 102.6633 174.2217 53.3512 -65.5276 -6.0157 -126.8862 114.2351 179.4236 0.0518 -36.357 81.4775 -158.0075 81.2644 -160.9011 -40.3861 -157.8612 -40.0267 80.4883 31.89 150.6494 -86.4883 -85.842 32.9174 155.7797 153.5418 -87.6988 35.1635 25.9733 145.4453 -92.5854 -91.9791 27.4929 149.4621 148.029 -92.499 29.4703 -178.8901 1.0465 0.5404 -179.5229 -178.1065 1.4479 1.959 -178.4867 179.5757 -0.2456 0.0277 -179.7936 -179.6918 0.0199 -0.1063 179.6054 -0.4384 179.4818 178.544 -1.5358 0.3574 -179.538 -178.6262 1.4784 27.8982 149.0123 -91.6241 -153.1506 -32.0365 87.3271 0.2509 -179.6692 -179.9303 0.1496 -0.0907 179.8043 -179.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250015 0.000000 3.080445 1.342816 0.000000 6.528214 2.371545 3.619464 0.000000 6.467938 2.318965 3.596922 1.521545 0.000000 5.203949 1.460649 2.393112 1.524699 2.424049 0.000000 5.256702 1.459373 2.405100 2.399275 1.516190 2.345901 0.000000 2.313400 2.184628 1.286712 4.546486 4.233937 3.468076 2.980786 0.000000 1.222015 3.575958 2.384425 5.939064 5.682055 4.728742 4.343699 1.491276 0.000000 2.379471 4.479355 3.315302 6.801002 6.359223 5.697390 4.886406 2.573577 1.478852 0.000000 5.019257 6.738562 5.713815 8.861294 8.211232 7.942231 6.706774 5.156255 4.244187 2.765335 0.000000 3.596430 4.371143 3.454531 6.524412 5.861410 5.652605 4.355581 2.900942 2.467593 1.382655 2.416126 0.000000 2.827824 5.784358 4.548677 8.108403 7.730389 6.926186 6.257499 3.827440 2.467651 1.382812 2.416060 2.415924 0.000000 4.769835 5.644131 4.777377 7.668820 6.923373 6.882045 5.438908 4.295426 3.746628 2.394652 1.394908 1.394861 2.789615 0.000000 4.220616 6.797691 5.619636 9.054811 8.563691 7.961339 7.054627 4.968395 3.746701 2.394826 1.395037 2.789808 1.394812 2.416020 0.000000 6.486588 8.088687 7.118872 10.113229 9.398236 9.270643 7.919081 6.610785 5.735634 4.256783 1.491448 3.781992 3.781994 2.500168 2.500336 0.000000 7.272630 3.158286 4.271659 1.095811 2.165089 2.164304 3.005559 5.328570 6.645114 7.389756 9.267383 7.024407 8.671689 8.067506 9.536302 10.445354 0.000000 7.033637 3.088886 4.344749 1.095119 2.166538 2.183644 3.268712 5.155842 6.571011 7.565360 9.759860 7.385009 8.862104 8.583828 9.883378 11.050383 1.771874 0.000000 6.607019 2.756698 4.030531 2.154246 1.097045 3.010207 2.157149 4.408803 5.892892 6.667239 8.624267 6.241685 8.038208 7.349749 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1.421847 2.468574 0.000000 2.780919 5.842206 4.504119 8.097375 8.136677 6.782107 6.766189 3.885489 2.494564 1.423086 2.460297 2.442161 0.000000 4.868380 5.528883 4.339690 7.353752 7.875813 5.860850 6.870964 4.573309 3.873494 2.457471 1.418693 1.410804 2.809171 0.000000 4.187021 6.824667 5.488185 8.970392 9.180458 7.566995 7.898276 5.096879 3.806313 2.462589 1.420825 2.821340 1.406388 2.432912 0.000000 6.560626 8.074687 6.850824 9.888505 10.430374 8.398162 9.384953 6.898589 5.891719 4.388225 1.518128 3.860774 3.853252 2.557725 2.558122 0.000000 7.156934 2.832055 3.975204 1.105045 2.197041 2.185588 2.868161 4.923639 6.270974 6.904763 8.864445 6.501215 8.284473 7.584399 9.152675 10.072803 0.000000 7.970201 3.319885 4.549282 1.102380 2.224707 2.212473 3.418122 5.637308 7.010652 7.557131 9.364970 6.997798 8.979094 8.005306 9.777869 10.512122 1.788130 0.000000 6.932034 2.899850 4.140220 2.195574 1.105004 2.852587 2.187257 4.796279 6.235210 7.136629 9.413267 6.966435 8.503415 8.191161 9.526933 10.735282 3.090659 2.460403 0.000000 7.150951 3.309283 4.584699 2.225744 1.102451 3.405790 2.211944 5.100441 6.569095 7.597949 10.009510 7.547045 8.939767 8.824860 10.035974 11.369349 2.465346 2.738703 1.785190 0.000000 6.161077 2.126777 2.645722 2.231056 3.391021 1.102715 3.319967 3.936349 5.006694 5.187345 6.715866 4.439370 6.572142 5.357688 7.218347 7.830572 2.438762 2.788771 3.922276 4.247478 0.000000 6.384165 2.139236 2.889779 2.207815 2.918452 1.109055 3.099381 4.115899 5.283833 5.586737 7.228392 4.908068 6.989347 5.871899 7.691045 8.370815 3.086602 2.450535 2.918165 3.972494 1.792314 0.000000 4.706729 2.146411 2.850431 3.379024 2.224980 3.270066 1.107606 2.870759 4.250112 5.438908 8.076002 5.695685 6.684281 7.068559 7.882869 9.527338 3.932963 4.222259 2.403499 2.809055 4.175896 3.617379 0.000000 4.863208 2.139898 2.911830 3.002039 2.223678 3.181854 1.109986 3.004620 4.387483 5.552098 8.164598 5.788336 6.798084 7.150888 7.985776 9.602285 3.020828 4.045049 3.079997 2.442531 3.789847 4.001619 1.790065 0.000000 2.457916 2.617327 2.144194 4.759336 4.130903 4.095167 2.587230 1.102711 2.151626 3.560923 6.398872 4.245023 4.643726 5.647407 5.951050 7.908957 5.009960 5.777777 4.573527 4.703559 4.541056 4.595429 2.326382 2.502010 0.000000 4.098548 3.359761 2.244673 5.225792 5.697426 3.742983 4.740175 2.846224 2.831720 2.173873 3.456536 1.091858 3.431541 2.178666 3.913194 4.735259 5.520728 5.932150 6.036923 6.654606 3.383321 3.845301 5.020221 5.104476 3.943143 0.000000 2.379725 6.286268 4.991633 8.599803 8.468054 7.383580 7.011434 4.111851 2.635964 2.161566 3.459277 3.424261 1.095214 3.904157 2.186167 4.742474 8.768378 9.536717 8.842358 9.195107 7.270769 7.643706 6.822514 6.945623 4.645153 4.321948 0.000000 5.848261 5.780269 4.744666 7.335679 8.037834 5.833683 7.210481 5.238077 4.764128 3.447052 2.175711 2.170972 3.906582 1.097430 3.428962 2.758632 7.577489 7.863701 8.321903 9.015981 5.224189 5.752125 7.499482 7.569058 6.337982 2.503304 5.001515 0.000000 4.814602 7.869939 6.528615 10.042301 10.210716 8.652611 8.889287 6.037093 4.664876 3.452333 2.179433 3.918449 2.170341 3.429606 1.097130 2.761588 10.207762 10.863949 10.556077 11.044765 8.306881 8.778988 8.827516 8.932771 6.813616 5.010297 2.519464 4.338820 0.000000 7.201350 8.163430 7.024051 9.826176 10.461988 8.313301 9.541183 7.251307 6.402369 4.907974 2.180992 4.111447 4.614524 2.717304 3.438308 1.104243 10.068654 10.347947 10.700830 11.444745 7.725344 8.172404 9.710794 9.861367 8.305382 4.811673 5.577712 2.501231 3.766536 0.000000 6.878506 8.855150 7.591852 10.771462 11.216019 9.271783 10.108847 7.503256 6.372136 4.909256 2.180806 4.613530 4.116119 3.424509 2.732524 1.104466 10.994860 11.414023 11.478511 12.158452 8.774299 9.209252 10.155733 10.327505 8.459395 5.559713 4.838953 3.742246 2.534140 1.788907 0.000000 7.010246 8.486047 7.283808 10.212680 10.836906 8.772767 9.800126 7.349560 6.357811 4.882144 2.175407 4.363066 4.334500 3.101645 3.071211 1.107857 10.283157 10.853154 11.234747 11.729289 8.102384 8.851011 10.036206 9.923098 8.353808 5.200058 5.176706 3.219765 3.169288 1.781315 1.780226 0.000000 1.1587165 0.2206616 0.1869220 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7212 LenP2D= 23536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.23D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.410495102500 -688.502403517287 -0.091908414786 -688.559087939529 -0.056684422242 -687.761585721748 0.797502217781 -688.631606587896 -0.870020866148 -688.684870254397 -0.053263666501 -688.699443181910 -0.014572927513 -688.700996408332 -0.001553226422 -688.701117524550 -0.000121116218 -688.701136890897 -0.000019366347 -688.701267825660 -0.000130934763 -688.701267224300 0.000000601360 -688.701268124026 -0.000000899726 -688.701268128002 -0.000000003977 -688.701268151255 -0.000000023253 -688.701268153076 -0.000000001821 -688.701268153133 -0.000000000057 -688.701268153153 -0.000000000019 -688.701268153157 -0.000000000005 -688.701268153 19 6.866522446586e+02 -3.649636656517e+03 1.251335360948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85185961e-01 1.87921896e+00 3.95535384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 6 6 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 -0.008605173 -0.068268269 -0.004500779 0.060450005 0.016223100 0.019629392 -0.027204746 -0.026347490 -0.025547125 0.015243964 0.000381139 -0.006092397 0.004671100 0.010185374 0.012677662 0.001798069 -0.007628689 -0.012587801 -0.002353306 0.008896289 0.014496538 -0.031412692 0.004843133 0.016361513 0.002619889 0.041118003 0.001416367 0.031008923 -0.018128347 0.004365468 -0.011747333 0.011027346 -0.003515021 -0.001956425 0.025880675 0.003130153 -0.025563376 -0.008746516 -0.004313850 0.009146198 0.006577369 0.002825810 -0.001316114 -0.013622111 -0.000937016 -0.005065913 0.004970541 -0.005128669 0.003370502 0.001597874 -0.004250891 0.004885723 -0.001649655 0.000137203 -0.000886639 -0.000232618 0.005057303 0.000519703 0.006560058 0.000746945 -0.004456983 -0.001285514 -0.010808113 -0.002323462 -0.006698842 -0.000196543 -0.005450764 0.000147129 0.003757383 -0.005892291 0.008184468 -0.009469334 0.006780697 0.001045124 -0.000323947 0.007771578 -0.001732963 0.000361140 0.005170185 -0.006457421 0.000337908 -0.001563730 0.006579142 -0.000302045 -0.006327478 -0.000558913 -0.001690219 0.000375404 0.006308537 0.000314330 -0.005792559 -0.002241757 -0.001417021 -0.005892958 0.003073807 0.005465654 0.068268269 0.014281871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.761592472081 -688.761611122417 -0.000018650336 -688.761611037431 0.000000084986 -688.761611130939 -0.000000093508 -688.761611214648 -0.000000083709 -688.761611219367 -0.000000004719 -688.761611219787 -0.000000000421 -688.761611219787 0.000000000001 -688.761611219788 -0.000000000001 -688.761611220 9 6.852985786304e+02 -3.609386274286e+03 1.232168660951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85917 0.97356 0.87223 1.33325 1.00422 1.02280 0.45523 0.31438 0.29441 1.15924 0.83109 0.82897 0.69802 0.89959 1.08564 1.05652 0.04992 0.28259 0.23660 1.15984 0.83017 0.89435 0.77451 0.91670 0.95921 1.00910 -0.01084 0.22441 0.22092 1.17429 0.81428 0.72485 0.63111 0.86367 0.88593 0.91299 0.09750 0.12952 0.20932 1.17429 0.81425 0.72345 0.64254 0.88599 0.87204 0.90350 0.14408 0.10642 0.19169 1.17434 0.81427 0.73856 0.60948 0.88725 0.87456 0.86673 0.09553 0.16653 0.11397 1.17432 0.81429 0.73422 0.63520 0.80793 0.92586 0.90051 0.04946 0.18139 0.14055 1.17433 0.81405 0.75494 0.55049 0.91648 0.84475 0.85318 0.07809 0.19861 0.18816 1.17459 0.81375 0.78569 0.39833 0.92412 0.76173 0.79184 0.04100 0.12705 0.10410 1.17437 0.81390 0.75354 0.46081 0.90243 0.83600 0.86168 -0.09679 0.06226 -0.03525 1.17446 0.81404 0.76133 0.39079 0.90857 0.80732 0.84420 -0.15293 0.05015 -0.04548 1.17440 0.81394 0.75506 0.56828 0.96435 0.80045 0.84205 0.14033 0.15769 0.10401 1.17441 0.81399 0.75516 0.55756 0.91380 0.81912 0.87014 0.04300 0.20677 0.19573 1.17439 0.81403 0.74896 0.55388 0.91235 0.83084 0.87089 0.02953 0.23860 0.23435 1.17438 0.81405 0.74931 0.56244 0.93562 0.82581 0.85423 0.19424 0.16511 0.11715 1.17420 0.81432 0.72372 0.72954 0.89589 0.92067 0.91449 0.18680 0.22779 0.22153 0.51363 0.25330 0.51317 0.25451 0.51415 0.25349 0.51329 0.25103 0.51347 0.23776 0.51345 0.25845 0.51193 0.24181 0.51101 0.24687 0.51062 0.25634 0.51113 0.20147 0.50964 0.21441 0.51669 0.25863 0.51628 0.25517 0.51026 0.26539 0.50971 0.26416 0.50639 0.25743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C 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 -0.261783 -0.128189 0.021625 -0.443452 -0.458235 -0.341208 -0.363738 -0.373071 0.077805 0.267054 0.447576 -0.320566 -0.349677 -0.407817 -0.392344 -0.808943 0.233065 0.232316 0.232361 0.235683 0.248766 0.228102 0.246265 0.242121 0.233044 0.287399 0.275950 0.224681 0.228545 0.224347 0.226135 0.236183 0.00000 1.90688838e+00 1.18602075e+00 -1.16804793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8468 3.0146 -2.9689 6.4338 -62.2640 -97.5403 -99.9911 -0.4344 4.8039 1.5724 24.3345 -10.9418 -13.3927 -0.4344 4.8039 1.5724 41.0357 -50.0287 -74.9389 12.3544 -4.2614 -17.0528 14.2563 0.0518 -32.8742 1.6861 -5518.1667 -658.4607 -830.8212 -42.5751 -151.4647 -82.7529 270.3233 -161.8689 284.0772 -1118.9380 -1127.6269 -263.8324 36.3876 -51.4690 -40.7498 0 -688.7616112 3.884E-9 2.202E-5 18.0920852,-8.1349757,-9.9571095,-0.3229307,3.5715921,1.1690501 C01 [X(C13H16N2O1)] 1.9068884 1.1860207 -1.1680479 @ -0.000028911 -0.000050431 0.000050094 -0.000052208 -0.000016345 0.000012014 0.000050560 0.000015162 -0.000025192 0.000008340 0.000018370 0.000030370 -0.000027139 -0.000016331 -0.000003577 -0.000000455 0.000020362 -0.000034885 0.000042492 -0.000015577 0.000011047 -0.000095529 -0.000028883 0.000029737 0.000086299 0.000053064 -0.000068669 -0.000012057 -0.000005566 0.000015743 0.000004930 0.000003904 -0.000003811 0.000004347 0.000000706 -0.000003979 -0.000014395 0.000007957 -0.000008258 -0.000001493 -0.000007276 0.000001759 0.000008983 0.000003300 0.000005655 -0.000000756 0.000002302 -0.000004847 -0.000000573 -0.000007147 -0.000005322 0.000000271 -0.000004554 -0.000001630 0.000000866 0.000004953 0.000001809 0.000003172 0.000003309 0.000001807 0.000003616 -0.000002491 0.000002206 -0.000002313 0.000000242 0.000008908 -0.000004330 0.000007808 -0.000002199 -0.000001714 0.000003692 -0.000005235 0.000019009 0.000012019 -0.000002515 0.000001131 0.000000991 0.000000094 0.000005318 -0.000001589 -0.000001870 -0.000000531 -0.000000212 -0.000001767 -0.000000415 -0.000001845 -0.000003080 0.000002797 0.000005230 0.000003780 0.000001801 -0.000000879 -0.000002950 -0.000001113 -0.000004246 0.000004765 200.1518999999999 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000033059 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24005.inp" -scrdir="/scratch/" chk=000033059-Freq.chk nprocshared=8 mem=31GB #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 000033059 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 16 14 14 12 12 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 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 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 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| 0.000248 0.000049 0.118215 0.030595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.411539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.1574106345 192 448 192 58 58 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656172 0.000000 3.590061 1.342779 0.000000 6.967092 2.366063 3.632843 0.000000 6.538758 2.379719 3.695933 1.555323 0.000000 6.003793 1.482217 2.444680 1.544623 2.434045 0.000000 5.009156 1.488164 2.534721 2.449628 1.548378 2.479744 0.000000 2.341172 2.318540 1.333995 4.652156 4.359707 3.674679 2.906963 0.000000 1.284278 3.707870 2.490263 6.046693 5.833791 4.934688 4.378822 1.476115 0.000000 2.412133 4.440498 3.098335 6.683419 6.762502 5.360744 5.442767 2.642993 1.506650 0.000000 5.079909 6.717253 5.447031 8.665348 9.090154 7.192523 7.969332 5.402869 4.374138 2.870294 0.000000 3.732412 4.249496 2.993389 6.250020 6.621680 4.795695 5.525703 3.164670 2.597955 1.421847 2.468574 0.000000 2.780919 5.842206 4.504120 8.097376 8.136677 6.782108 6.766189 3.885489 2.494565 1.423086 2.460297 2.442162 0.000000 4.868380 5.528883 4.339690 7.353752 7.875813 5.860850 6.870964 4.573308 3.873495 2.457471 1.418693 1.410804 2.809171 0.000000 4.187021 6.824666 5.488185 8.970392 9.180458 7.566995 7.898277 5.096879 3.806314 2.462589 1.420826 2.821340 1.406388 2.432912 0.000000 6.560625 8.074687 6.850824 9.888505 10.430374 8.398162 9.384953 6.898590 5.891720 4.388225 1.518128 3.860774 3.853252 2.557725 2.558122 0.000000 7.156935 2.832056 3.975204 1.105045 2.197041 2.185587 2.868161 4.923639 6.270974 6.904763 8.864445 6.501215 8.284473 7.584399 9.152675 10.072804 0.000000 7.970202 3.319886 4.549282 1.102380 2.224707 2.212473 3.418122 5.637308 7.010653 7.557131 9.364971 6.997798 8.979095 8.005307 9.777870 10.512123 1.788129 0.000000 6.932033 2.899849 4.140219 2.195573 1.105004 2.852586 2.187256 4.796278 6.235210 7.136628 9.413267 6.966434 8.503415 8.191161 9.526932 10.735282 3.090658 2.460402 0.000000 7.150952 3.309284 4.584699 2.225743 1.102452 3.405790 2.211944 5.100442 6.569095 7.597949 10.009511 7.547045 8.939767 8.824860 10.035974 11.369350 2.465345 2.738703 1.785191 0.000000 6.161077 2.126776 2.645722 2.231056 3.391020 1.102714 3.319967 3.936348 5.006694 5.187344 6.715866 4.439369 6.572143 5.357688 7.218347 7.830572 2.438762 2.788771 3.922275 4.247477 0.000000 6.384164 2.139235 2.889778 2.207815 2.918452 1.109055 3.099380 4.115898 5.283833 5.586737 7.228392 4.908068 6.989347 5.871898 7.691045 8.370816 3.086601 2.450535 2.918165 3.972494 1.792314 0.000000 4.706729 2.146412 2.850432 3.379024 2.224980 3.270066 1.107606 2.870759 4.250112 5.438908 8.076003 5.695684 6.684282 7.068558 7.882869 9.527338 3.932963 4.222260 2.403500 2.809056 4.175896 3.617379 0.000000 4.863209 2.139898 2.911830 3.002039 2.223677 3.181853 1.109986 3.004619 4.387483 5.552097 8.164598 5.788336 6.798084 7.150887 7.985775 9.602285 3.020828 4.045049 3.079996 2.442531 3.789846 4.001618 1.790065 0.000000 2.457917 2.617327 2.144194 4.759336 4.130903 4.095167 2.587230 1.102711 2.151626 3.560923 6.398873 4.245023 4.643726 5.647407 5.951050 7.908957 5.009959 5.777777 4.573526 4.703559 4.541056 4.595428 2.326382 2.502009 0.000000 4.098548 3.359760 2.244672 5.225792 5.697425 3.742983 4.740175 2.846224 2.831720 2.173872 3.456537 1.091858 3.431541 2.178666 3.913194 4.735260 5.520728 5.932150 6.036922 6.654606 3.383321 3.845300 5.020221 5.104475 3.943143 0.000000 2.379725 6.286268 4.991634 8.599804 8.468054 7.383580 7.011435 4.111852 2.635965 2.161566 3.459277 3.424262 1.095214 3.904157 2.186166 4.742473 8.768378 9.536718 8.842358 9.195108 7.270769 7.643706 6.822514 6.945624 4.645154 4.321948 0.000000 5.848261 5.780269 4.744666 7.335680 8.037835 5.833683 7.210481 5.238077 4.764128 3.447051 2.175710 2.170972 3.906582 1.097429 3.428962 2.758632 7.577490 7.863702 8.321903 9.015981 5.224190 5.752125 7.499482 7.569058 6.337982 2.503304 5.001514 0.000000 4.814602 7.869939 6.528615 10.042301 10.210716 8.652611 8.889287 6.037093 4.664877 3.452333 2.179433 3.918449 2.170340 3.429605 1.097130 2.761588 10.207762 10.863950 10.556076 11.044765 8.306881 8.778987 8.827515 8.932770 6.813616 5.010298 2.519464 4.338820 0.000000 7.201350 8.163430 7.024051 9.826177 10.461989 8.313302 9.541184 7.251307 6.402370 4.907974 2.180991 4.111447 4.614524 2.717305 3.438307 1.104243 10.068654 10.347948 10.700830 11.444746 7.725345 8.172405 9.710794 9.861366 8.305383 4.811674 5.577712 2.501231 3.766535 0.000000 6.878506 8.855150 7.591852 10.771462 11.216019 9.271784 10.108848 7.503256 6.372137 4.909256 2.180805 4.613530 4.116120 3.424510 2.732525 1.104465 10.994860 11.414023 11.478511 12.158453 8.774300 9.209252 10.155733 10.327505 8.459396 5.559713 4.838953 3.742245 2.534140 1.788907 0.000000 7.010246 8.486047 7.283809 10.212681 10.836906 8.772767 9.800127 7.349561 6.357812 4.882144 2.175407 4.363066 4.334500 3.101646 3.071211 1.107857 10.283157 10.853155 11.234747 11.729290 8.102384 8.851011 10.036207 9.923098 8.353809 5.200059 5.176706 3.219765 3.169288 1.781315 1.780225 0.000000 C13H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,5,14,15,12,13,6,7,8,11,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2s5;s3;s1s8;s9;;s10;s10;s11s12;s11s13;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1587166 0.2206616 0.1869220 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= 8256 NPrTT= 42000 LenC2= 7212 LenP2D= 23536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.23D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.433463771179 -687.883945181723 0.549518589456 -688.464610754265 -0.580665572541 -688.710336973638 -0.245726219373 -688.720606883625 -0.010269909987 -688.759539630119 -0.038932746494 -688.761142531142 -0.001602901023 -688.761526203010 -0.000383671868 -688.761573518539 -0.000047315529 -688.761576860265 -0.000003341726 -688.761623515238 -0.000046654973 -688.761621598203 0.000001917035 -688.761623906847 -0.000002308643 -688.761623991446 -0.000000084600 -688.761624047739 -0.000000056293 -688.761624060458 -0.000000012719 -688.761624060725 -0.000000000266 -688.761624060821 -0.000000000096 -688.761624060854 -0.000000000033 -688.761624061 19 6.852985560940e+02 -3.609386349577e+03 1.232168758788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 4160749568 MDV= 3988964699 LenX= 3988964699 LenY= 3988927394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 6.25D+02 1.80D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 2.51D+02 3.34D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 1.03D+00 1.09D-01. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 3.99D-04 1.91D-03. 57 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 5.08D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.56D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 8.27D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.993 6.819 174.317 2.523 1.961 84.308 438.768 62.224 416.345 7.385 9.454 134.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.400S Tue May 2 23:26:42 2017 -18.72417 -14.06572 -14.04703 -9.96698 -9.95097 -9.94761 -9.92359 -9.92130 -9.92118 -9.91170 -9.90130 -9.89418 -9.89370 -9.89245 -9.89165 -9.88871 -0.95253 -0.91575 -0.80873 -0.76874 -0.71404 -0.69572 -0.69002 -0.66284 -0.63050 -0.61096 -0.55868 -0.54306 -0.53595 -0.52043 -0.49725 -0.47880 -0.46858 -0.42555 -0.40941 -0.40596 -0.40158 -0.39341 -0.38978 -0.38105 -0.36882 -0.36207 -0.35953 -0.34676 -0.33953 -0.33356 -0.33076 -0.32649 -0.31228 -0.31033 -0.30090 -0.28874 -0.28306 -0.22908 -0.21628 -0.20702 -0.18968 -0.18245 -0.08856 -0.03082 -0.02634 0.04254 0.06387 0.07517 0.07535 0.07932 0.09929 0.10448 0.10716 0.10912 0.12271 0.12786 0.14104 0.14750 0.15835 0.15944 0.16253 0.16665 0.17327 0.17422 0.17695 0.18118 0.18711 0.19217 0.20397 0.21638 0.22350 0.22549 0.23838 0.25178 0.25453 0.26289 0.26420 0.26908 0.27349 0.27647 0.28641 0.29029 0.30137 0.32184 0.32640 0.33724 0.34611 0.34830 0.35515 0.35791 0.36167 0.37142 0.37847 0.38954 0.39609 0.40088 0.40466 0.41408 0.42410 0.42792 0.43422 0.44080 0.44169 0.44577 0.44988 0.45701 0.47723 0.49765 0.51710 0.52220 0.53374 0.55110 0.57049 0.58853 0.61385 0.63745 0.64340 0.67372 0.68151 0.71199 0.72771 0.76397 0.77130 0.79072 0.79792 0.82962 0.85631 0.87361 0.89603 0.89899 0.90567 0.92884 0.94893 0.95875 0.96515 0.98182 0.98792 1.03495 1.03946 1.04696 1.05395 1.06926 1.07581 1.08233 1.09981 1.10593 1.14518 1.17064 1.18104 1.20108 1.22230 1.24610 1.27320 1.32104 1.35827 1.38113 1.41833 1.50014 1.60277 1.71606 22.30088 22.46449 22.49800 22.54659 22.58398 22.58766 22.59273 22.63648 22.64149 22.67005 22.70158 22.73124 22.79973 31.39234 31.56628 41.57869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C 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 -0.261774 -0.128252 0.021636 -0.443559 -0.458250 -0.341152 -0.363658 -0.373118 0.077796 0.267056 0.447643 -0.320617 -0.349665 -0.407859 -0.392391 -0.808959 0.233085 0.232334 0.232374 0.235687 0.248758 0.228091 0.246261 0.242112 0.233067 0.287464 0.275957 0.224703 0.228551 0.224348 0.226140 0.236189 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 15 16 O N N C C C C C C C C C C C C C -0.261774 -0.128252 0.021636 0.021861 0.009811 0.135697 0.124715 -0.140050 0.077796 0.267056 0.447643 -0.033153 -0.073708 -0.183156 -0.163840 -0.122282 0.00000 -1.85787762e+00 -1.71928739e+00 -3.27033886e-03 2.67993227e+02 6.81893056e+00 1.74317117e+02 2.52324069e+00 1.96083548e+00 8.43077657e+01 -10.2397 -0.9099 -0.0006 -0.0005 -0.0004 7.7133 19.3624 26.0664 35.5295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2888 25.8670 35.3686 63.1220 70.7027 103.2377 155.7373 166.6109 198.8669 211.3432 236.6656 278.4927 345.6182 350.2142 359.7041 392.4525 406.4295 478.9541 531.9333 569.9169 577.9997 634.7720 663.6644 680.1699 717.5289 745.7008 793.1681 808.4816 848.5093 853.4341 855.3005 864.7281 895.0390 907.6560 926.5946 982.2023 986.0577 992.8484 1002.3639 1013.2427 1046.5294 1058.5896 1082.3010 1103.4219 1119.2452 1150.8061 1159.3134 1172.8367 1189.9755 1209.2643 1222.7428 1234.7882 1248.6554 1298.6847 1303.4471 1305.8549 1311.8202 1334.3286 1336.1883 1368.6569 1384.0142 1394.7434 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