Gaussian 09 GINC-KIMIK2032 CBGUSER 000016518 EM64L-G09RevD.01 22-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20759.inp" -scrdir="/scratch/" chk=000016518.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016518 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 16 16 14 14 12 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 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 5 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 4 7 17 18 6 11 12 9 6 7 19 20 21 22 8 9 23 10 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 35 36 1.3896 1.34 1.3613 1.4267 1.4624 1.4624 1.4624 1.336 1.5299 1.5088 1.0954 1.0974 1.0988 1.0983 1.3422 1.4057 1.0802 1.4385 1.3935 1.3937 1.0941 1.0962 1.0969 1.0958 1.0962 1.0958 1.395 1.0872 1.395 1.0873 1.3949 1.0846 1.3948 1.0866 1.0953 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 17 6 6 11 1 6 6 6 7 7 19 3 3 3 5 5 21 1 1 5 7 7 9 4 4 8 9 9 13 3 3 3 24 24 25 3 3 3 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 2 2 15 2 2 2 34 34 35 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 18 11 12 12 9 7 19 20 19 20 20 5 21 22 21 22 22 5 8 8 9 23 23 8 10 10 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 107.733 117.0629 110.4571 110.4614 110.4638 104.9908 111.3788 111.9129 110.4507 106.4395 109.2743 107.2079 111.0499 111.2009 109.3915 110.1602 108.3097 106.5825 114.9873 112.4618 132.5509 102.4981 127.8751 129.626 112.3164 120.7298 126.9538 119.9108 119.8995 120.1897 111.9581 112.5143 110.3032 109.2005 104.9097 107.5915 110.6161 112.1937 110.627 108.3466 106.4904 108.3618 119.9024 121.7439 118.3508 119.9028 121.7989 118.2963 120.0034 116.1707 123.8257 120.0017 119.6829 120.3152 120.0001 120.0 119.9999 111.5564 107.1689 111.56 106.9621 112.2791 106.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 18 18 17 17 17 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 1 1 5 5 7 7 23 23 4 4 8 8 9 9 14 14 9 9 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 7 7 17 17 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 5 8 15 16 34 35 36 5 21 22 5 21 22 24 25 26 24 25 26 27 28 29 27 28 29 8 10 3 21 22 3 21 22 3 21 22 1 8 1 8 1 8 9 23 9 23 4 10 4 10 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 15 -0.002 -179.9552 0.0003 0.0111 -179.9417 -63.2203 -179.9871 63.2487 -61.9273 61.1235 178.579 175.5617 -61.3874 56.068 71.3741 -52.0596 -172.2048 -166.1163 70.45 -49.6952 -177.0858 61.804 -59.3332 60.4072 -60.703 178.1598 0.0029 -179.9781 -179.0527 57.2995 -58.9144 61.9314 -61.7165 -177.9304 -57.431 178.9211 62.7072 89.9419 -90.0023 -147.825 32.2308 -32.3608 147.695 0.0013 179.6958 179.9466 -0.3589 -0.0027 179.9769 -179.6895 0.29 -150.0161 29.9662 30.0058 -150.0119 179.9892 0.6148 0.007 -179.3674 -179.9846 0.5453 -0.0023 -179.4725 -0.0083 -179.8699 179.3872 -0.4744 -0.001 -179.8965 179.4875 -0.4079 -179.9478 0.0049 -0.0973 179.8554 179.9525 -0.0003 -0.1528 179.8945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8551 LenP2D= 27399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00151 0.00209 0.00434 0.00867 0.00907 0.01358 0.01787 0.01981 0.02024 0.02152 0.02156 0.02158 0.02160 0.02166 0.02169 0.02179 0.02197 0.02275 0.02392 0.02521 0.03377 0.03487 0.04160 0.04534 0.05478 0.05594 0.07043 0.07105 0.07499 0.07573 0.09151 0.09289 0.10104 0.10715 0.12847 0.12917 0.15098 0.15746 0.15991 0.15999 0.16001 0.16003 0.16007 0.16011 0.16030 0.16061 0.16114 0.16174 0.16264 0.16353 0.17810 0.18667 0.21669 0.22063 0.22757 0.23133 0.23762 0.24703 0.24985 0.25069 0.25270 0.25542 0.28374 0.29287 0.30971 0.31690 0.33870 0.33903 0.33961 0.34043 0.34110 0.34152 0.34164 0.34190 0.34213 0.34232 0.34297 0.34550 0.34704 0.35140 0.35199 0.35240 0.35520 0.35971 0.36354 0.36518 0.37249 0.38108 0.40901 0.42085 0.42338 0.43446 0.44951 0.46659 0.46754 0.46965 0.49316 0.51691 0.54261 0.57002 0.59550 RFO step: Lambda=-4.81319865D-08. 1 2 3 0.00252041 0.00000407 0.00000000 0.00000247 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.77073 2.65539 2.64704 2.76925 2.79585 2.79090 2.79371 2.57684 2.93566 2.83070 2.08650 2.09060 2.11857 2.08763 2.61132 2.73369 2.05350 2.78553 2.67741 2.69511 2.08544 2.11788 2.08696 2.08792 2.11609 2.08665 2.66741 2.07026 2.64766 2.06813 2.67761 2.06699 2.68380 2.06741 2.09258 2.07803 2.09263 1.89743 2.05324 1.97957 1.95611 1.94977 1.82771 1.96578 1.93512 1.87521 1.88392 1.92711 1.87496 1.95439 1.95952 1.88724 1.90566 1.88469 1.86881 2.03598 1.89922 2.34797 1.85516 2.20320 2.22482 1.94525 2.09602 2.24191 2.11460 2.10414 2.06445 1.93035 1.97363 1.90922 1.88660 1.87587 1.88511 1.91183 1.98118 1.91466 1.88281 1.88444 1.88629 2.11930 2.09486 2.06902 2.11057 2.07470 2.09791 2.08338 2.08413 2.11568 2.09532 2.11865 2.06922 2.17727 2.01257 2.09334 1.94225 1.83471 1.94197 1.91481 1.91367 1.91497 0.00053 -3.14001 -0.00217 0.00273 -3.13895 -1.07219 3.13932 1.06760 -1.24204 0.90904 2.96683 2.81331 -1.31880 0.73900 1.04002 -1.07862 3.10292 -3.01203 1.15251 -0.94913 -3.04560 1.13203 -0.98003 0.99396 -1.11161 3.05952 0.00125 -3.14158 -3.04605 1.05596 -0.97023 1.12400 -1.05717 -3.08337 -0.92005 -3.10123 1.15577 1.06226 -2.07435 -3.07881 0.06777 -1.03406 2.11252 0.00284 3.14066 3.13972 -0.00564 -0.00260 3.14036 -3.14036 0.00260 -3.12903 0.01214 0.01109 -3.13092 3.13983 -0.00147 -0.00135 3.14054 -3.13964 0.00212 0.00154 -3.13988 -0.00017 3.14130 3.14113 -0.00058 -0.00021 3.14154 3.14121 -0.00022 -3.14015 0.00153 0.00156 -3.13994 3.14033 -0.00134 -0.00142 3.14009 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00002 0.00005 -0.00001 0.00000 0.00007 0.00004 0.00008 -0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00007 0.00001 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0.00006 -0.00001 0.00001 -0.00180 -0.00179 -0.00176 -0.00175 -0.00173 -0.00172 -0.00005 -0.00036 -0.00006 -0.00036 0.00004 -0.00010 0.00035 0.00021 0.00107 0.00104 0.00122 0.00119 -0.00008 -0.00013 -0.00005 -0.00010 0.00009 0.00016 0.00006 0.00013 -0.00002 -0.00001 0.00003 0.00005 0.00000 0.00006 -0.00007 -0.00001 0.00004 0.00007 0.00003 0.00006 -0.00004 -0.00006 -0.00010 -0.00013 -0.00006 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00015 0.00000 -0.00010 0.00010 0.00004 -0.00012 0.00017 -0.00009 0.00003 0.00007 -0.00011 -0.00008 -0.00010 -0.00003 0.00005 0.00000 0.00008 0.00001 0.00012 -0.00009 -0.00003 0.00000 0.00001 -0.00001 0.00006 -0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00004 0.00005 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-0.00072 -0.00075 -0.00091 -0.00087 -0.00090 -0.00061 -0.00057 -0.00061 -0.00228 -0.00279 -0.00220 -0.00271 -0.00228 -0.00279 -0.00018 -0.00041 0.00030 0.00007 0.00011 -0.00004 0.00034 0.00019 0.00283 0.00281 0.00300 0.00298 0.00000 0.00015 0.00002 0.00017 0.00004 0.00006 0.00002 0.00004 -0.00004 0.00004 -0.00018 -0.00011 -0.00004 0.00005 -0.00005 0.00004 -0.00002 0.00002 -0.00009 -0.00006 0.00005 0.00002 -0.00004 -0.00007 2.77075 2.65541 2.64706 2.76925 2.79588 2.79092 2.79376 2.57689 2.93570 2.83068 2.08652 2.09060 2.11850 2.08761 2.61132 2.73366 2.05351 2.78551 2.67743 2.69509 2.08544 2.11786 2.08696 2.08792 2.11609 2.08663 2.66736 2.07026 2.64765 2.06814 2.67763 2.06698 2.68379 2.06741 2.09260 2.07802 2.09264 1.89755 2.05326 1.97954 1.95643 1.94977 1.82757 1.96598 1.93506 1.87504 1.88396 1.92722 1.87482 1.95410 1.95958 1.88735 1.90577 1.88475 1.86876 2.03612 1.89914 2.34792 1.85517 2.20329 2.22471 1.94534 2.09593 2.24192 2.11456 2.10414 2.06449 1.93028 1.97363 1.90925 1.88651 1.87597 1.88515 1.91175 1.98124 1.91464 1.88278 1.88450 1.88631 2.11929 2.09477 2.06912 2.11055 2.07466 2.09797 2.08335 2.08422 2.11561 2.09531 2.11869 2.06918 2.17727 2.01254 2.09338 1.94226 1.83471 1.94198 1.91483 1.91360 1.91502 0.00042 -3.14021 -0.00199 0.00276 -3.13896 -1.07213 3.13935 1.06758 -1.24412 0.90694 2.96478 2.81098 -1.32115 0.73669 1.03825 -1.08023 3.10124 -3.01339 1.15132 -0.95039 -3.04534 1.13233 -0.97978 0.99398 -1.11153 3.05955 0.00125 -3.14144 -3.04681 1.05525 -0.97098 1.12309 -1.05804 -3.08427 -0.92066 -3.10180 1.15516 1.05998 -2.07714 -3.08101 0.06506 -1.03634 2.10973 0.00266 3.14025 3.14003 -0.00557 -0.00249 3.14032 -3.14001 0.00279 -3.12621 0.01495 0.01408 -3.12795 3.13983 -0.00132 -0.00133 3.14070 -3.13961 0.00217 0.00156 -3.13985 -0.00021 3.14134 3.14095 -0.00069 -0.00025 3.14159 3.14115 -0.00019 -3.14017 0.00155 0.00147 -3.14000 3.14038 -0.00133 -0.00145 3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.009988 0.002520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 5 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 4 7 17 18 6 11 12 9 6 7 19 20 21 22 8 9 23 10 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 35 36 1.4662 1.4052 1.4008 1.4654 1.4795 1.4769 1.4784 1.3636 1.5535 1.4979 1.1041 1.1063 1.1211 1.1047 1.3819 1.4466 1.0867 1.474 1.4168 1.4262 1.1036 1.1207 1.1044 1.1049 1.1198 1.1042 1.4115 1.0955 1.4011 1.0944 1.4169 1.0938 1.4202 1.094 1.1073 1.0996 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 4 17 6 6 11 1 6 6 6 7 7 19 3 3 3 5 5 21 1 1 5 7 7 9 4 4 8 9 9 13 3 3 3 24 24 25 3 3 3 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 2 2 15 2 2 2 34 34 35 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 18 11 12 12 9 7 19 20 19 20 20 5 21 22 21 22 22 5 8 8 9 23 23 8 10 10 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 108.7147 117.6422 113.4211 112.077 111.7135 104.72 112.6307 110.8741 107.4415 107.9404 110.4155 107.4271 111.9782 112.272 108.1308 109.1864 107.9846 107.0748 116.6533 108.8175 134.5287 106.2927 126.2342 127.4726 111.4549 120.0932 128.4519 121.1575 120.5582 118.2843 110.6011 113.0809 109.3902 108.0939 107.4795 108.0091 109.5399 113.513 109.7017 107.877 107.9705 108.0765 121.4271 120.0269 118.546 120.927 118.8718 120.2013 119.369 119.4116 121.2195 120.0529 121.3897 118.5574 124.7485 115.3119 119.9397 111.283 105.1209 111.2668 109.7107 109.6454 109.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 18 18 17 17 17 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 1 1 5 5 7 7 23 23 4 4 8 8 9 9 14 14 9 9 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 7 7 17 17 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 5 8 15 16 34 35 36 5 21 22 5 21 22 24 25 26 24 25 26 27 28 29 27 28 29 8 10 3 21 22 3 21 22 3 21 22 1 8 1 8 1 8 9 23 9 23 4 10 4 10 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 0.0305 -179.9092 -0.1244 0.1565 -179.8485 -61.4321 179.8695 61.1689 -71.1638 52.084 169.987 161.1905 -75.5617 42.3413 59.5889 -61.8003 177.7844 -172.5767 66.0341 -54.3812 -174.4998 64.8604 -56.1518 56.9494 -63.6904 175.2973 0.0716 -179.9993 -174.5256 60.5022 -55.5901 64.4005 -60.5716 -176.6639 -52.715 -177.6872 66.2205 60.8629 -118.8513 -176.4029 3.883 -59.2474 121.0384 0.1628 179.9464 179.8929 -0.3234 -0.149 179.9293 -179.9291 0.1492 -179.2805 0.6955 0.6353 -179.3888 179.8992 -0.084 -0.0773 179.9395 -179.8883 0.1213 0.0883 -179.9021 -0.0097 179.9835 179.9737 -0.0331 -0.0123 179.9969 179.978 -0.0128 -179.9176 0.0876 0.0894 -179.9054 179.9277 -0.077 -0.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.646054 0.000000 4.493362 11.169578 0.000000 1.389637 6.373700 5.743689 0.000000 2.404151 9.116616 2.467122 3.606257 0.000000 3.229777 9.758837 1.462423 4.380844 1.529945 0.000000 1.339959 7.674927 3.802426 2.204739 1.508787 2.510003 0.000000 2.229633 6.529624 4.765540 2.277547 2.610906 3.442824 1.342194 0.000000 2.162516 5.586953 5.835628 1.336013 3.644316 4.435166 2.143388 1.405710 0.000000 3.543686 4.148487 7.172198 2.412088 5.029136 5.758359 3.550982 2.544882 1.438466 0.000000 5.257036 11.421283 1.462444 6.439497 2.905305 2.402584 4.289479 5.023834 6.288893 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4.022872 8.834700 8.868618 8.956333 8.866483 6.485089 10.959581 11.295698 12.347138 12.418004 11.429030 11.068561 5.007135 2.521469 4.349135 0.000000 8.817995 2.133473 12.266836 7.620684 9.918974 10.938018 8.607048 7.287731 6.598518 5.206106 12.451063 13.365352 4.229569 5.128661 2.879123 4.098444 2.777838 1.107347 9.815825 10.467296 10.623616 11.115730 7.018184 11.830430 12.352840 13.500363 14.326678 13.396387 13.405538 4.741526 6.131859 2.385788 4.521990 0.000000 9.776899 2.048757 13.389320 8.464739 11.119131 11.996400 9.735834 8.463024 7.593632 6.128826 13.661244 14.373349 5.367122 5.713985 3.963118 4.431711 3.327398 1.099647 11.115444 11.712435 11.613038 12.070255 8.313661 13.136090 13.498080 14.739113 15.385479 14.323898 14.347036 6.043073 6.600057 3.685376 4.486205 1.804667 0.000000 8.809375 2.133289 12.086520 7.611127 9.914758 10.722942 8.602350 7.284975 6.592893 5.201564 12.252714 13.070192 4.226198 5.124632 2.877325 4.095485 2.775743 1.107370 9.826752 10.614846 10.242084 10.892783 7.019593 11.744797 12.004708 13.331856 14.072135 12.952436 13.137494 4.738480 6.127801 2.386804 4.519804 1.810250 1.804787 0.000000 1.5673409 0.1178307 0.1122669 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8374 LenP2D= 26780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.802248160870 -802.874676749668 -0.072428588798 -803.013816222680 -0.139139473012 -802.505084674019 0.508731548661 -803.025665963480 -0.520581289461 -803.084904839263 -0.059238875783 -803.086195120404 -0.001290281141 -803.086374451859 -0.000179331455 -803.086385339029 -0.000010887170 -803.086389445211 -0.000004106182 -803.086320721586 0.000068723626 -803.086320813623 -0.000000092037 -803.086320835487 -0.000000021864 -803.086320956021 -0.000000120534 -803.086320960713 -0.000000004692 -803.086320960868 -0.000000000154 -803.086320960905 -0.000000000038 -803.086320960904 0.000000000001 -803.086320961 18 8.006584514433e+02 -4.319444947486e+03 1.491813660346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19185665e-02 2.20160080e+00 4.75501791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 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 1 1 0.021308011 -0.029836479 -0.011571407 -0.027956420 -0.020183844 0.000354795 0.004466158 -0.003723122 0.001488156 -0.036552179 -0.028341244 -0.019295023 -0.018134861 -0.001704697 0.002936267 0.002517542 -0.012390057 -0.000033084 0.079827680 0.018642981 0.022744140 -0.009346759 0.023947984 0.007269715 -0.023273394 0.004927556 -0.000736604 0.009311425 -0.001897332 -0.000390137 0.013418802 -0.004082550 0.008274537 0.007566689 -0.007096741 -0.003670725 -0.004759622 0.007737444 0.001184218 -0.016878515 -0.010034475 -0.000610432 0.017734580 0.014669994 0.000181170 -0.004742416 -0.015891934 0.000240506 0.007243385 0.011154442 -0.000692705 -0.017890090 0.010277232 -0.000664108 0.002621490 0.004239513 0.003360809 0.003964494 -0.003225034 -0.001402903 -0.008199809 0.012791217 -0.000888827 0.000960402 -0.003109831 -0.004280899 -0.001339300 0.001777615 0.002038429 -0.004418956 -0.002953117 0.003762399 -0.008054474 0.013084588 0.000464508 0.005645603 0.001221048 -0.002064492 0.005219807 0.001144128 0.002691223 -0.004006746 0.013758747 -0.005063675 -0.002568540 -0.003706792 -0.004384711 0.005781484 0.002042348 -0.000480944 0.005509055 -0.002679203 -0.000256559 -0.005878938 0.003554146 -0.000417645 -0.005699745 -0.002012068 0.000148189 0.005756803 0.006128195 0.003778608 -0.005086088 -0.004019877 0.000069551 0.005933442 0.005789220 -0.004082340 0.079827680 0.012879741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.113885013139 -803.113912779797 -0.000027766658 -803.113912864940 -0.000000085143 -803.113912989826 -0.000000124886 -803.113913056584 -0.000000066759 -803.113913064374 -0.000000007789 -803.113913064543 -0.000000000169 -803.113913064570 -0.000000000027 -803.113913064582 -0.000000000012 -803.113913065 9 7.991984003807e+02 -4.257667565491e+03 1.461978566778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835528 -18.798983 -14.038570 -13.992273 -9.971567 -9.970811 -9.956154 -9.945261 -9.925055 -9.921776 -9.916650 -9.915905 -9.913284 -9.912958 -9.912878 -9.910811 -9.908222 -9.906549 -1.026464 -0.974620 -0.838471 -0.805965 -0.774500 -0.737752 -0.694541 -0.684855 -0.679871 -0.642402 -0.638081 -0.604351 -0.567878 -0.557764 -0.529893 -0.525072 -0.504469 -0.483485 -0.457757 -0.434168 -0.432872 -0.425764 -0.418253 -0.417554 -0.404797 -0.399387 -0.393489 -0.383119 -0.378249 -0.375354 -0.369696 -0.347727 -0.345126 -0.342593 -0.332289 -0.324137 -0.322217 -0.319432 -0.316349 -0.304026 -0.299007 -0.284742 -0.254531 -0.248023 -0.233999 -0.224979 -0.191547 -0.163481 -0.068719 -0.044219 -0.025905 0.019895 0.036692 0.038938 0.071506 0.079443 0.085876 0.090059 0.100528 0.106873 0.110523 0.117528 0.125179 0.129332 0.142575 0.146552 0.149672 0.151964 0.155838 0.158441 0.163379 0.167951 0.170231 0.182456 0.185532 0.190876 0.198452 0.200517 0.210845 0.214945 0.226334 0.228310 0.230210 0.240123 0.245384 0.247695 0.262824 0.264684 0.272807 0.285748 0.289090 0.291137 0.298313 0.305220 0.318494 0.324549 0.327032 0.334078 0.340480 0.344051 0.353826 0.362143 0.366481 0.369783 0.374436 0.377486 0.380782 0.389891 0.396526 0.403049 0.415212 0.421195 0.425982 0.429096 0.432368 0.442943 0.454533 0.458255 0.462351 0.480768 0.496425 0.514103 0.535137 0.546597 0.573716 0.583189 0.596611 0.601218 0.605341 0.629463 0.638388 0.662866 0.673361 0.681302 0.714884 0.734316 0.746398 0.761343 0.778908 0.787158 0.826022 0.835306 0.855896 0.866842 0.884729 0.904295 0.909334 0.932040 0.933436 0.948280 0.970425 0.983821 1.003796 1.014488 1.026458 1.039683 1.040821 1.045125 1.050765 1.066441 1.080266 1.108545 1.127687 1.131536 1.141120 1.165388 1.191382 1.217329 1.227808 1.268444 1.285418 1.287460 1.313524 1.382945 1.394798 1.436530 1.479144 1.492476 1.763846 1.780092 22.299143 22.440432 22.505662 22.510935 22.524675 22.570077 22.587533 22.592143 22.600437 22.659729 22.701315 22.717707 22.738715 22.787862 31.510395 31.521862 41.515255 41.551173 29.115760 29.116431 22.047508 22.050204 15.954742 15.957008 15.958298 15.952366 15.958710 15.953742 15.954379 15.955841 15.954238 15.952744 15.957728 15.957809 15.954362 15.954275 2.399645 2.542334 1.744569 1.942302 1.722714 1.721833 1.709685 1.606846 1.672067 1.661780 1.418331 1.523814 1.682279 1.554030 1.735866 1.478987 1.406475 1.510926 1.349116 1.315615 1.166183 1.320334 1.163445 1.380881 1.200575 1.266780 1.397970 1.280040 1.213023 1.347411 1.473319 1.085123 1.065758 1.582967 1.215352 1.337533 1.829177 1.496361 1.583843 1.387485 1.517021 2.036234 1.768405 2.055709 1.169995 1.431561 1.763746 1.657612 1.923201 1.381798 1.732416 2.843910 1.758527 1.904195 1.118788 1.365204 1.184792 1.301172 1.395931 1.393815 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89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13263 0.85894 0.97687 0.92347 1.01617 1.14703 1.17941 0.27516 0.32808 0.38501 1.13233 0.85936 0.94612 0.90075 1.02070 1.14620 1.26156 0.22969 0.32434 0.43814 1.15939 0.83095 0.83254 0.72730 0.90121 1.06104 1.04796 0.07679 0.21579 0.22544 1.16036 0.82957 0.93786 0.85173 0.68264 1.05106 0.98196 0.03599 0.25785 0.29086 1.17422 0.81414 0.72406 0.66165 0.85257 0.94201 0.89904 0.09533 0.22292 0.14517 1.17436 0.81421 0.73334 0.62564 0.79086 0.94925 0.87943 0.02217 0.24601 0.11263 1.17451 0.81386 0.77908 0.34796 0.96233 0.76024 0.78399 -0.12036 0.00841 0.11336 1.17425 0.81407 0.74026 0.56183 0.88390 0.91558 0.86513 0.07033 0.24105 0.25945 1.17439 0.81382 0.77280 0.39762 0.93180 0.83888 0.81200 -0.07507 0.07653 0.17012 1.17430 0.81386 0.74942 0.46691 0.88740 0.89260 0.84062 -0.10107 -0.14634 0.08136 1.17429 0.81435 0.73375 0.69109 0.94169 0.82224 0.91175 0.22210 0.11911 0.18798 1.17431 0.81433 0.73456 0.68383 0.88322 0.93656 0.85196 0.17368 0.21747 0.14561 1.17438 0.81395 0.74888 0.57788 0.92019 0.88351 0.80716 0.07822 0.14431 0.21437 1.17438 0.81401 0.75323 0.55927 0.91945 0.89514 0.79556 0.05769 0.17447 0.19652 1.17430 0.81408 0.74373 0.53698 0.91286 0.89288 0.83437 0.05349 0.17841 0.23468 1.17434 0.81407 0.74800 0.55987 0.92994 0.87769 0.82076 0.07081 0.14357 0.22007 1.17448 0.81401 0.77749 0.31917 0.75992 0.91891 0.84470 -0.02101 -0.02997 0.12146 1.17435 0.81432 0.74851 0.68767 0.91218 0.79880 0.92440 0.19790 0.10915 0.16990 0.51278 0.25435 0.50508 0.24622 0.51010 0.30164 0.51454 0.24098 0.51132 0.23464 0.51593 0.25825 0.50802 0.30406 0.51302 0.26216 0.51312 0.26439 0.50903 0.30208 0.51343 0.25458 0.51797 0.26293 0.51200 0.21453 0.51560 0.24430 0.51124 0.23554 0.51165 0.26610 0.51279 0.23965 0.51163 0.26621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C 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 H H -0.222769 -0.259193 -0.078411 -0.079876 -0.531111 -0.347903 0.376627 -0.525848 0.087110 0.340934 -0.618351 -0.615526 -0.362856 -0.339717 -0.375802 -0.359130 0.320836 -0.537173 0.232867 0.248698 0.188260 0.244479 0.254043 0.225820 0.187929 0.224822 0.222495 0.188888 0.231989 0.219101 0.273465 0.240104 0.253224 0.222254 0.247562 0.222161 0.00000 -1.64907282e-01 1.96191929e+00 6.85471976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4192 4.9867 1.7423 5.2989 -82.6638 -105.1165 -108.3328 -3.7467 -5.8308 4.4570 16.0405 -6.4121 -9.6284 -3.7467 -5.8308 4.4570 -84.2052 -36.2445 12.1427 -39.7518 83.3318 10.2000 -5.6011 -15.1162 8.9119 -9.1600 -9908.0918 -756.2169 -403.0634 -322.1412 -333.2445 -33.0984 -101.8241 -30.1984 -107.0578 -1837.7621 -1954.2529 -178.7814 66.5698 0.8844 6.0680 0 -803.1139131 6.645E-9 1.803E-5 11.9257354,-4.7672282,-7.1585073,-2.7855913,-4.3350439,3.3136896 C01 [X(C14H18N2O2)] -0.1649073 1.9619193 0.685472 @ -0.000072055 -0.000000361 -0.000010248 -0.000028253 0.000007574 0.000010645 0.000017786 -0.000019578 0.000006545 0.000017465 -0.000041107 -0.000037590 -0.000028233 -0.000007017 -0.000019653 -0.000032597 0.000009739 -0.000005906 0.000048214 0.000031470 -0.000007888 0.000007131 -0.000042987 0.000041390 0.000018439 0.000050924 0.000014188 -0.000007813 -0.000034996 -0.000022410 0.000007734 0.000026357 -0.000000528 0.000017007 -0.000001670 -0.000000311 -0.000032434 0.000024517 0.000008077 0.000015513 0.000004333 0.000007219 0.000032699 0.000008773 0.000014560 -0.000015235 0.000010062 -0.000007973 0.000031941 -0.000015944 -0.000018353 0.000001063 -0.000013345 -0.000018461 0.000016434 -0.000003442 0.000008858 -0.000004138 -0.000009986 0.000001979 0.000007360 -0.000005227 0.000017736 0.000005089 0.000014575 -0.000010239 -0.000011186 0.000004573 -0.000011113 -0.000004847 -0.000003591 0.000009915 -0.000007712 -0.000004872 0.000017644 -0.000002103 -0.000008855 0.000009886 -0.000004171 0.000002943 0.000006120 0.000005698 0.000002345 0.000001923 -0.000004491 0.000007795 0.000000376 0.000011183 -0.000008403 -0.000000908 0.000003793 0.000006888 -0.000013867 -0.000010355 -0.000005782 -0.000000108 -0.000002006 0.000008659 -0.000010378 0.000000618 -0.000002320 0.000007335 0.000000907 0.000001989 0.000000231 0.000001558 0.000005966 0.000011309 228.16199999999986 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000016518 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3037.inp" -scrdir="/scratch/" chk=000016518-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016518 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 16 16 14 14 12 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 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000044 0.079773 0.028766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.281011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.3766657850 216 504 216 66 66 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.839278 0.000000 4.384445 11.635694 0.000000 1.466207 6.482597 5.777775 0.000000 2.471191 9.366128 2.514477 3.732174 0.000000 3.051387 10.212733 1.479500 4.375687 1.553486 0.000000 1.405173 7.929321 3.843445 2.333746 1.497941 2.539286 0.000000 2.266421 6.734942 5.017432 2.322740 2.656404 3.712460 1.381851 0.000000 2.241701 5.716150 6.032109 1.363606 3.753521 4.624379 2.263580 1.446606 0.000000 3.658077 4.242683 7.455299 2.459246 5.171287 6.038605 3.704261 2.630116 1.474041 0.000000 5.362943 12.038722 1.476879 6.663716 3.108501 2.471263 4.492810 5.420000 6.642628 7.980083 0.000000 5.208492 12.576070 1.478368 6.575795 3.812449 2.453293 4.957431 6.165587 7.012997 8.426412 2.445871 0.000000 4.747983 3.758125 8.066173 3.752263 5.762140 6.713609 4.427430 3.107725 2.518193 1.416825 8.354109 9.139504 0.000000 4.318785 3.680746 8.445019 2.883299 6.247205 6.999236 4.749313 3.895661 2.518819 1.426189 9.121114 9.288283 2.440568 0.000000 6.059227 2.496464 9.464693 4.925898 7.173664 8.102790 5.829723 4.519039 3.818444 2.466851 9.728056 10.515183 1.411530 2.829079 0.000000 5.715092 2.383308 9.780753 4.284308 7.560307 8.331477 6.068049 5.085740 3.806812 2.459873 10.387945 10.634694 2.817997 1.401081 2.456284 0.000000 6.463851 1.400751 10.244255 5.137413 7.967827 8.824495 6.528595 5.343112 4.319338 2.845307 10.666728 11.198770 2.441696 2.443974 1.416931 1.420204 0.000000 8.809076 1.465423 12.336860 7.542278 10.062935 10.958401 8.700132 7.407008 6.598823 5.151044 12.582603 13.346759 4.301806 4.894716 2.891351 3.727097 2.452397 0.000000 3.377391 9.486308 2.824282 4.448884 1.104128 2.203351 2.117034 2.808695 4.150061 5.438229 2.855239 4.253684 5.764159 6.663653 7.154113 7.891013 8.109473 10.033157 0.000000 2.764367 9.927123 2.681338 4.099206 1.106301 2.160432 2.150315 3.352269 4.304261 5.731298 3.413944 3.944246 6.401241 6.716023 7.800032 8.051012 8.532907 10.669813 1.781757 0.000000 3.410027 9.893683 2.168655 4.500519 2.194291 1.121098 2.798686 3.665085 4.573088 5.868337 2.718861 2.880315 6.431302 6.864213 7.774689 8.128067 8.534791 10.578297 2.544177 3.089763 0.000000 2.692703 10.198856 2.103943 4.036003 2.166452 1.104727 2.734854 4.002311 4.600012 6.025216 3.398625 2.551884 6.900426 6.793445 8.262775 8.161801 8.820668 11.070415 3.093169 2.505901 1.790135 0.000000 3.317616 6.761810 5.349054 3.367077 3.080577 4.183772 2.205794 1.086667 2.277332 3.038417 5.458488 6.592428 3.004871 4.438033 4.362684 5.446399 5.420868 7.225624 2.820412 3.830736 4.013737 4.698639 0.000000 5.221792 11.570036 2.132132 6.458343 2.780638 2.740231 4.160342 4.949566 6.277790 7.568992 1.103569 3.403772 7.830304 8.788906 9.194947 10.018855 10.206252 12.045379 2.201419 3.053160 3.042419 3.770992 4.848365 0.000000 5.702400 11.938713 2.176001 6.886226 3.607811 2.802650 4.793565 5.554837 6.766277 8.016924 1.120732 2.804693 8.302629 9.175215 9.630422 10.386803 10.597458 12.426111 3.280774 4.175529 2.580707 3.743447 5.505924 1.800596 0.000000 6.310360 13.121118 2.117499 7.660819 4.057746 3.415758 5.499978 6.469021 7.691922 9.046912 1.104370 2.649423 9.423528 10.179002 10.799751 11.458690 11.746567 13.657151 3.809899 4.155260 3.748672 4.209830 6.496897 1.780347 1.800274 0.000000 6.171686 13.601835 2.121076 7.576725 4.599814 3.403678 5.869940 7.087290 8.000639 9.429243 2.672295 1.104879 10.108706 10.319129 11.496452 11.672241 12.217598 14.347512 4.919159 4.575230 3.875789 3.572998 7.452731 3.652643 3.140494 2.396252 0.000000 5.576195 12.569654 2.181833 6.828433 4.309902 2.809662 5.303515 6.383718 7.200209 8.539877 2.792209 1.119784 9.201196 9.395075 10.535134 10.695360 11.221048 13.309124 4.676529 4.680808 2.793587 2.939870 6.761938 3.826321 2.689075 3.081517 1.798407 0.000000 4.905039 12.475864 2.122617 6.258900 3.994001 2.676723 4.955418 6.243720 6.899025 8.322040 3.398848 1.104207 9.183434 9.043040 10.546736 10.412875 11.105197 13.349813 4.674482 3.993367 3.247942 2.300298 6.832622 4.232081 3.820340 3.646541 1.786854 1.800143 0.000000 4.800399 4.649603 7.594070 4.101116 5.322842 6.331047 4.162127 2.780305 2.745583 2.181976 7.710790 8.750699 1.095532 3.439975 2.161140 3.913450 3.426989 4.946929 5.134103 6.014176 6.017534 6.687265 2.314546 7.112493 7.632802 8.762950 9.669965 8.811026 8.917537 0.000000 3.986268 4.551359 8.270937 2.528472 6.197090 6.835362 4.727221 4.168178 2.721867 2.176934 9.105455 9.001255 3.429636 1.094408 3.923462 2.168740 3.438309 5.859218 6.779430 6.572432 6.793220 6.463928 4.916714 8.863560 9.220486 10.133901 10.033913 9.145031 8.633698 4.342880 0.000000 6.916702 2.790596 10.031411 5.884518 7.767115 8.725881 6.520690 5.157153 4.686272 3.449011 10.149669 11.132712 2.169149 3.922766 1.093801 3.455779 2.193333 2.591453 7.605517 8.424370 8.345845 8.993812 4.786671 9.556946 10.000949 11.206572 12.084409 11.124526 11.252479 2.472209 5.017104 0.000000 6.412518 2.560349 10.591826 4.948781 8.426245 9.135436 6.928337 6.048105 4.697669 3.459061 11.283542 11.370155 3.911790 2.180981 3.437316 1.094027 2.167803 4.022872 8.834700 8.868618 8.956333 8.866483 6.485089 10.959581 11.295698 12.347138 12.418004 11.429030 11.068561 5.007135 2.521469 4.349134 0.000000 8.817996 2.133472 12.266836 7.620683 9.918974 10.938018 8.607048 7.287731 6.598518 5.206106 12.451064 13.365353 4.229569 5.128662 2.879123 4.098444 2.777837 1.107346 9.815826 10.467297 10.623617 11.115731 7.018185 11.830430 12.352841 13.500363 14.326678 13.396387 13.405539 4.741526 6.131859 2.385788 4.521990 0.000000 9.776899 2.048756 13.389320 8.464739 11.119130 11.996400 9.735834 8.463024 7.593632 6.128826 13.661244 14.373349 5.367122 5.713985 3.963118 4.431710 3.327398 1.099647 11.115444 11.712435 11.613038 12.070255 8.313661 13.136090 13.498080 14.739113 15.385479 14.323897 14.347036 6.043074 6.600057 3.685376 4.486204 1.804667 0.000000 8.809376 2.133290 12.086520 7.611127 9.914757 10.722942 8.602350 7.284976 6.592893 5.201565 12.252714 13.070192 4.226198 5.124632 2.877325 4.095485 2.775742 1.107371 9.826752 10.614846 10.242084 10.892784 7.019593 11.744797 12.004708 13.331856 14.072135 12.952436 13.137494 4.738480 6.127802 2.386803 4.519804 1.810250 1.804787 0.000000 C14H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,12,18,13,14,15,16,5,6,8,10,17,7,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:36OONN2CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s1s5;s7;s4s8;s9;s3;s3;s10;s10;s13;s14;s2s15s16;s2;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5673408 0.1178307 0.1122669 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= 10440 NPrTT= 53082 LenC2= 8374 LenP2D= 26780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.857883386294 -802.920227949905 -0.062344563611 -803.033652757881 -0.113424807976 -802.610130593747 0.423522164134 -803.067643453098 -0.457512859351 -803.110290522227 -0.042647069129 -803.113397062025 -0.003106539797 -803.113737736310 -0.000340674286 -803.113758637082 -0.000020900772 -803.113763423055 -0.000004785973 -803.113898894213 -0.000135471158 -803.113898851275 0.000000042938 -803.113899160774 -0.000000309499 -803.113899287962 -0.000000127189 -803.113899321213 -0.000000033251 -803.113899322636 -0.000000001423 -803.113899322754 -0.000000000118 -803.113899322716 0.000000000038 -803.113899322764 -0.000000000048 -803.113899323 19 7.991984899575e+02 -4.257667468394e+03 1.461978413329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754535. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 5.72D+02 1.65D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 2.06D+02 3.15D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 7.26D-01 9.26D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 3.57D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.81D-08 2.19D-05. 8 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 3.44D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.00D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.875 11.356 158.487 11.443 -5.076 99.437 472.403 34.771 337.599 32.749 -13.192 157.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2000.800S 2017-04-23T00:00:47.000+02:00 -18.83553 -18.79898 -14.03857 -13.99228 -9.97158 -9.97082 -9.95615 -9.94526 -9.92505 -9.92177 -9.91665 -9.91590 -9.91328 -9.91297 -9.91288 -9.91081 -9.90822 -9.90655 -1.02647 -0.97462 -0.83847 -0.80597 -0.77450 -0.73775 -0.69454 -0.68486 -0.67987 -0.64240 -0.63808 -0.60435 -0.56788 -0.55776 -0.52989 -0.52507 -0.50447 -0.48349 -0.45776 -0.43417 -0.43287 -0.42576 -0.41825 -0.41755 -0.40480 -0.39939 -0.39349 -0.38312 -0.37825 -0.37535 -0.36970 -0.34773 -0.34512 -0.34259 -0.33229 -0.32414 -0.32222 -0.31943 -0.31635 -0.30403 -0.29901 -0.28474 -0.25453 -0.24803 -0.23400 -0.22499 -0.19155 -0.16349 -0.06872 -0.04422 -0.02591 0.01990 0.03669 0.03893 0.07150 0.07944 0.08587 0.09006 0.10052 0.10687 0.11052 0.11753 0.12517 0.12933 0.14258 0.14655 0.14967 0.15197 0.15584 0.15845 0.16337 0.16795 0.17022 0.18245 0.18553 0.19087 0.19845 0.20052 0.21085 0.21495 0.22631 0.22832 0.23021 0.24013 0.24538 0.24771 0.26279 0.26472 0.27283 0.28574 0.28910 0.29114 0.29832 0.30521 0.31850 0.32454 0.32704 0.33409 0.34048 0.34402 0.35383 0.36214 0.36649 0.36979 0.37445 0.37747 0.38079 0.38988 0.39651 0.40303 0.41518 0.42120 0.42599 0.42909 0.43237 0.44294 0.45452 0.45826 0.46236 0.48078 0.49637 0.51409 0.53513 0.54656 0.57369 0.58318 0.59660 0.60120 0.60531 0.62945 0.63836 0.66286 0.67336 0.68129 0.71486 0.73432 0.74639 0.76134 0.77891 0.78716 0.82602 0.83530 0.85589 0.86683 0.88472 0.90431 0.90933 0.93204 0.93344 0.94827 0.97044 0.98383 1.00380 1.01449 1.02647 1.03968 1.04082 1.04513 1.05076 1.06643 1.08026 1.10854 1.12768 1.13152 1.14112 1.16539 1.19140 1.21734 1.22782 1.26846 1.28543 1.28747 1.31354 1.38294 1.39480 1.43653 1.47914 1.49248 1.76384 1.78007 22.29914 22.44043 22.50566 22.51093 22.52468 22.57008 22.58754 22.59214 22.60044 22.65973 22.70131 22.71771 22.73871 22.78786 31.51039 31.52185 41.51525 41.55117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C 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 H H -0.222746 -0.259154 -0.078424 -0.079874 -0.531109 -0.347760 0.376543 -0.525853 0.087166 0.341085 -0.618453 -0.615446 -0.362873 -0.339726 -0.375724 -0.359160 0.320678 -0.537130 0.232854 0.248701 0.188239 0.244442 0.254048 0.225834 0.187916 0.224839 0.222487 0.188864 0.231962 0.219059 0.273456 0.240088 0.253220 0.222239 0.247558 0.222154 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 17 18 O O N N C C C C C C C C C C C C C C -0.222746 -0.259154 -0.078424 -0.079874 -0.049554 0.084922 0.376543 -0.271805 0.087166 0.341085 0.020137 0.027867 -0.143815 -0.066270 -0.135636 -0.105941 0.320678 0.154821 0.00000 1.66533549e-01 2.06342833e+00 2.46112669e-01 2.98874655e+02 1.13557467e+01 1.58487284e+02 1.14429922e+01 -5.07629424e+00 9.94370269e+01 -16.2976 -4.5375 -0.0008 0.0005 0.0009 3.3111 15.6167 21.1994 28.1791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0069 19.9931 28.0213 52.8191 70.5723 90.2855 103.6358 115.8196 179.1370 189.4811 214.7209 220.7825 223.7757 239.2753 267.6099 290.8988 340.5703 341.4924 385.0870 411.9634 419.5367 437.7063 448.4203 489.4085 521.8934 584.9268 622.9237 631.7477 681.8053 714.9228 741.6164 772.8352 781.1583 810.0521 819.1549 839.1826 841.6681 853.0709 925.3858 936.0596 938.1837 985.9946 986.4234 1001.5826 1013.9053 1025.5164 1033.0991 1054.9191 1059.9294 1089.2617 1111.9444 1116.5821 1120.1066 1146.2135 1157.2990 1176.1393 1182.1820 1224.5029 1235.2719 1251.1596 1266.8912 1293.9439 1300.5627 1303.2757 1338.5306 1370.8756 1396.5711 1418.1251 1419.3242 1436.7051 1441.8288 1442.3942 1455.1898 1461.9415 1467.4919 1467.6241 1473.3550 1475.9812 1479.3534 1486.2198 1525.7057 1574.3413 1597.7896 1627.4471 2842.8011 2846.6098 2866.3228 2961.1737 3002.3037 3021.6383 3028.1457 3042.2840 3049.8015 3069.4697 3080.6406 3084.6242 3127.4913 3136.9168 3152.9400 3165.0569 3173.9395 3240.1844 2.7605 4.6995 3.9037 4.8699 3.9898 2.2161 3.5100 3.9717 2.7044 3.4903 1.1270 1.6548 2.2130 1.3005 3.0732 3.2264 2.5956 4.4370 5.0122 2.9339 3.8836 2.5671 3.6807 3.8448 2.6999 5.6185 6.2678 7.0809 3.4159 4.3319 3.2645 5.9955 1.3442 1.3950 2.4285 2.1945 4.9477 1.6380 8.0104 5.9822 1.4026 8.5066 1.3551 2.8251 2.9660 1.7267 1.6394 2.4260 2.0554 1.2894 1.2602 1.4227 1.4472 1.8487 1.3246 2.1428 1.2596 2.1971 2.9408 1.9001 2.4427 1.4422 1.4147 1.2843 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