Gaussian 09 GINC-KIMIK2028 CBGUSER 000255019 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14545.inp" -scrdir="/scratch/" chk=000255019.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255019 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 16 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 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 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 R38 R39 R40 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 14 6 13 14 5 10 17 7 8 9 12 11 23 10 24 11 25 26 27 28 15 16 29 30 31 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.2049 1.2053 1.4516 1.4509 1.4484 1.2538 1.4454 1.4433 1.4137 1.4059 1.4016 1.4914 1.3917 1.0914 1.4036 1.0929 1.4083 1.0915 1.1008 1.1011 1.0992 1.4984 1.4986 1.0998 1.0994 1.1023 1.0999 1.1024 1.0994 1.4071 1.4089 1.3958 1.0915 1.3956 1.0911 1.3992 1.0896 1.3996 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 6 6 13 5 4 3 3 7 6 6 9 6 6 11 7 7 10 4 4 9 8 8 10 7 7 7 26 26 27 1 1 3 2 2 3 13 13 13 29 29 30 14 14 14 32 32 33 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 14 10 17 7 8 8 9 12 12 11 23 23 10 24 24 9 11 11 10 25 25 26 27 28 27 28 28 3 15 15 3 16 16 29 30 31 30 31 31 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 118.5904 118.9503 122.4485 117.5557 118.0146 120.6486 118.3933 120.958 118.4159 121.8977 119.681 120.1865 119.7565 120.057 120.5304 119.9217 119.5479 124.3001 114.996 120.618 119.2872 120.6936 120.019 112.8405 111.0707 112.3045 106.6045 106.7677 106.8717 120.0519 124.6317 115.3072 119.9628 124.5305 115.4915 112.2978 112.3881 110.0857 107.1054 107.3801 107.3204 112.135 110.0218 112.6548 107.1378 107.1308 107.4899 125.072 114.4518 120.4564 119.4442 120.0326 120.5232 119.3589 119.9283 120.7127 120.2461 119.7853 119.9686 120.2929 119.7737 119.9333 120.201 119.9168 119.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 13 13 14 14 6 6 14 14 6 6 13 13 10 5 5 4 4 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 9 9 9 6 6 23 23 7 7 24 24 4 4 9 9 1 1 1 3 3 3 2 2 2 3 3 3 5 5 19 19 5 5 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 13 13 13 13 14 14 14 14 5 10 10 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 8 7 8 1 15 1 15 2 16 2 16 17 9 11 18 19 9 12 9 12 11 23 11 23 10 24 10 24 26 27 28 26 27 28 10 25 10 25 4 11 4 11 8 25 8 25 29 30 31 29 30 31 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -76.8238 103.2908 102.0042 -77.8812 156.9876 -21.9577 -21.7971 159.2576 162.2492 -16.3957 -18.9703 162.3848 -179.0528 28.834 -154.5293 14.0673 -167.5517 179.7282 0.5799 -0.3895 -179.5377 179.6964 -0.291 -0.1886 179.824 0.5852 -179.3812 179.7529 -0.2135 -29.0417 90.5998 -149.7813 151.8205 -88.538 31.0809 0.5671 -179.5971 -179.4455 0.3902 176.2446 -0.2131 -3.7889 179.7535 -177.1434 3.0197 -0.3718 179.7913 127.0331 -112.1202 7.4482 -54.0763 66.7703 -173.6613 -109.8363 9.2947 129.2093 68.7386 -172.1304 -52.2158 178.2793 -1.7167 -0.0111 179.993 -178.6489 1.4379 -0.186 179.9008 0.1582 -179.9118 -179.8458 0.0842 0.237 -179.8405 -179.8505 0.0719 -0.1082 179.9218 179.9619 -0.008 -0.0921 179.8779 179.9856 -0.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11336 LenP2D= 35898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.73D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00287 0.00669 0.00792 0.01029 0.01051 0.01064 0.01120 0.01403 0.01643 0.01831 0.01843 0.01922 0.02004 0.02020 0.02050 0.02058 0.02074 0.02085 0.02096 0.02100 0.02105 0.02111 0.02119 0.02124 0.02127 0.02566 0.04024 0.04115 0.07074 0.07127 0.07179 0.07202 0.07261 0.07565 0.07642 0.14868 0.15533 0.15933 0.15994 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16028 0.16033 0.16045 0.16078 0.16268 0.16304 0.21907 0.22004 0.22283 0.23027 0.23464 0.23959 0.24626 0.24919 0.24976 0.24990 0.25027 0.25077 0.25176 0.25259 0.25620 0.26074 0.30423 0.32190 0.32797 0.33256 0.33416 0.33447 0.33556 0.33618 0.33631 0.33658 0.33758 0.33771 0.33894 0.34467 0.34522 0.34642 0.34661 0.34692 0.34851 0.34863 0.34906 0.34971 0.37447 0.38154 0.38924 0.39537 0.40788 0.41080 0.41534 0.41736 0.43597 0.44647 0.44817 0.44894 0.45312 0.45573 0.46064 0.46467 0.48996 0.69121 0.99830 1.02193 RFO step: Lambda=-6.62245599D-08. 1 2 3 0.00174120 0.00000359 0.00000000 0.00000345 0.00000002 0.00000002 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 R38 R39 R40 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 A64 A65 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 D82 D83 2.36435 2.36505 2.74432 2.73895 2.73670 2.47413 2.70954 2.70704 2.70370 2.67270 2.66327 2.86656 2.65863 2.07034 2.68999 2.06866 2.68089 2.06790 2.08850 2.09195 2.08304 2.88342 2.88414 2.08631 2.08755 2.07851 2.08796 2.07905 2.08504 2.69272 2.68394 2.65798 2.06763 2.66534 2.06925 2.68244 2.07062 2.67358 2.06951 2.07055 2.07567 2.08020 2.12729 1.99549 2.00203 2.09296 2.08056 2.10965 2.06287 2.10993 2.11038 2.10023 2.07672 2.10623 2.11413 2.10667 2.06237 2.18093 2.00984 2.09241 2.08708 2.12515 2.07095 1.95162 1.94971 1.93587 1.85270 1.89208 1.87805 2.13438 2.13606 2.01273 2.13497 2.13266 2.01541 1.94219 1.95569 1.88017 1.86902 1.91473 1.90182 1.93779 1.87792 1.96214 1.89368 1.87170 1.91991 2.18030 2.00747 2.09542 2.08510 2.07342 2.12466 2.09588 2.06435 2.12295 2.10242 2.09195 2.08881 2.09223 2.09454 2.09642 2.09532 2.09296 2.09490 -1.36918 1.77754 1.77904 -1.35743 2.83303 -0.31484 -0.31537 2.81994 2.89524 -0.22810 -0.23952 2.92032 3.14111 -0.00272 3.13570 -0.00708 3.13518 -3.13837 0.00044 -0.00198 3.13682 3.13704 -0.00942 0.00063 3.13735 0.00090 3.13654 -3.13791 -0.00227 -0.86168 1.21198 -2.97603 2.27705 -1.93247 0.16270 0.00184 3.14009 -3.13480 0.00346 3.13980 0.00153 0.00402 -3.13425 -3.14149 0.00333 -0.00290 -3.14126 2.17870 -2.01242 0.07924 -0.95661 1.13546 -3.05607 -1.81692 0.25287 2.36943 1.30645 -2.90694 -0.79038 -3.14113 0.00031 -0.00022 3.14121 -3.14157 -0.00024 0.00065 -3.14120 -0.00024 3.14139 3.14152 -0.00004 -0.00061 3.14128 3.14125 -0.00005 0.00028 -3.14159 -3.14135 -0.00004 0.00014 -3.14117 3.14144 0.00013 -0.00008 -0.00008 0.00002 0.00004 0.00002 -0.00010 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00044 0.00017 -0.00012 -0.00021 0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00021 0.00019 -0.00050 -0.00052 -0.00163 -0.00137 -0.00090 -0.00064 0.00052 0.00025 -0.00021 -0.00048 0.00001 -0.00047 -0.00048 -0.00028 -0.00022 -0.00005 -0.00023 -0.00003 -0.00021 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00020 0.00019 -0.00518 -0.00525 -0.00494 -0.00537 -0.00544 -0.00513 -0.00001 -0.00016 0.00004 -0.00012 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00001 0.00014 0.00029 0.00029 0.00037 0.00003 0.00003 0.00011 -0.00389 -0.00332 -0.00376 -0.00362 -0.00306 -0.00349 0.00006 0.00006 0.00000 0.00001 0.00000 0.00002 0.00005 0.00007 -0.00005 -0.00009 -0.00005 -0.00009 -0.00006 -0.00006 -0.00008 -0.00008 0.00004 0.00002 0.00008 0.00006 0.00002 0.00004 0.00002 0.00004 2.36419 2.36494 2.74440 2.73906 2.73663 2.47404 2.70943 2.70690 2.70371 2.67266 2.66325 2.86650 2.65864 2.07033 2.68998 2.06866 2.68090 2.06791 2.08856 2.09192 2.08303 2.88333 2.88405 2.08633 2.08755 2.07854 2.08790 2.07904 2.08512 2.69271 2.68397 2.65798 2.06764 2.66532 2.06925 2.68243 2.07062 2.67358 2.06951 2.07054 2.07560 2.08039 2.12718 1.99544 2.00198 2.09284 2.08067 2.10966 2.06289 2.10988 2.11042 2.10019 2.07681 2.10617 2.11412 2.10664 2.06241 2.18098 2.00982 2.09239 2.08712 2.12516 2.07090 1.95160 1.94986 1.93596 1.85258 1.89186 1.87816 2.13423 2.13623 2.01271 2.13483 2.13286 2.01536 1.94210 1.95582 1.88034 1.86900 1.91461 1.90173 1.93826 1.87807 1.96169 1.89386 1.87158 1.91970 2.18033 2.00749 2.09537 2.08513 2.07346 2.12459 2.09590 2.06436 2.12292 2.10242 2.09194 2.08882 2.09224 2.09451 2.09643 2.09530 2.09296 2.09493 -1.36897 1.77773 1.77854 -1.35795 2.83140 -0.31621 -0.31627 2.81930 2.89577 -0.22785 -0.23973 2.91984 3.14113 -0.00319 3.13522 -0.00735 3.13495 -3.13841 0.00021 -0.00202 3.13661 3.13709 -0.00942 0.00065 3.13733 0.00092 3.13654 -3.13770 -0.00208 -0.86687 1.20673 -2.98097 2.27168 -1.93791 0.15757 0.00183 3.13994 -3.13477 0.00334 3.13979 0.00152 0.00402 -3.13424 -3.14149 0.00349 -0.00291 -3.14112 2.17898 -2.01213 0.07961 -0.95658 1.13549 -3.05596 -1.82081 0.24955 2.36567 1.30283 -2.90999 -0.79387 -3.14107 0.00037 -0.00022 3.14122 -3.14157 -0.00021 0.00070 -3.14113 -0.00029 3.14130 3.14147 -0.00013 -0.00067 3.14121 3.14117 -0.00013 0.00032 -3.14157 -3.14127 0.00002 0.00016 -3.14113 3.14146 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.009195 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525906e-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 R38 R39 R40 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 14 6 13 14 5 10 17 7 8 9 12 11 23 10 24 11 25 26 27 28 15 16 29 30 31 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.2512 1.2515 1.4522 1.4494 1.4482 1.3093 1.4338 1.4325 1.4307 1.4143 1.4093 1.5169 1.4069 1.0956 1.4235 1.0947 1.4187 1.0943 1.1052 1.107 1.1023 1.5258 1.5262 1.104 1.1047 1.0999 1.1049 1.1002 1.1034 1.4249 1.4203 1.4065 1.0941 1.4104 1.095 1.4195 1.0957 1.4148 1.0951 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 6 6 13 5 4 3 3 7 6 6 9 6 6 11 7 7 10 4 4 9 8 8 10 7 7 7 26 26 27 1 1 3 2 2 3 13 13 13 29 29 30 14 14 14 32 32 33 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 14 10 17 7 8 8 9 12 12 11 23 23 10 24 24 9 11 11 10 25 25 26 27 28 27 28 28 3 15 15 3 16 16 29 30 31 30 31 31 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 118.9271 119.1868 121.885 114.333 114.7076 119.918 119.2075 120.8738 118.1938 120.8903 120.9157 120.3343 118.987 120.678 121.1307 120.7035 118.1649 124.9582 115.1555 119.886 119.5811 121.7622 118.6564 111.8198 111.7099 110.9173 106.1521 108.4081 107.6041 122.2908 122.3872 115.321 122.3246 122.1923 115.4745 111.2792 112.0529 107.7257 107.087 109.7057 108.9661 111.0273 107.5968 112.4221 108.4999 107.2404 110.0026 124.9217 115.0196 120.0587 119.4674 118.7985 121.7341 120.0853 118.2788 121.6359 120.4598 119.86 119.6802 119.8758 120.0082 120.116 120.053 119.918 120.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 13 13 14 14 6 6 14 14 6 6 13 13 10 5 5 4 4 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 9 9 9 6 6 23 23 7 7 24 24 4 4 9 9 1 1 1 3 3 3 2 2 2 3 3 3 5 5 19 19 5 5 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 13 13 13 13 14 14 14 14 5 10 10 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 8 7 8 1 15 1 15 2 16 2 16 17 9 11 18 19 9 12 9 12 11 23 11 23 10 24 10 24 26 27 28 26 27 28 10 25 10 25 4 11 4 11 8 25 8 25 29 30 31 29 30 31 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 -78.4481 101.8455 101.9314 -77.7749 162.3206 -18.0391 -18.0696 161.5706 165.8853 -13.0694 -13.7235 167.3218 179.9726 -0.1558 179.6622 -0.4054 179.6324 -179.8151 0.0253 -0.1137 179.7267 179.7394 -0.5398 0.0359 179.7567 0.0516 179.7103 -179.7887 -0.1301 -49.3708 69.4415 -170.514 130.4652 -110.7225 9.322 0.1052 179.9141 -179.6108 0.1981 179.8975 0.0875 0.2304 -179.5796 -179.9941 0.191 -0.1662 -179.981 124.8302 -115.3031 4.5399 -54.8097 65.057 -175.1 -104.1019 14.4886 135.7584 74.8543 -166.5551 -45.2854 -179.9733 0.0175 -0.0129 179.9779 -179.9986 -0.0135 0.0372 -179.9776 -0.0137 179.9885 179.9958 -0.002 -0.0348 179.982 179.9805 -0.0026 0.0161 -179.9999 -179.986 -0.0021 0.0083 -179.9757 179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 278.20079999999984 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753886 0.000000 2.303834 2.300957 0.000000 7.666356 7.631273 5.678762 0.000000 8.245277 8.496780 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2.896676 3.761725 2.923049 4.451988 4.472352 3.785878 4.541995 4.329479 2.181812 5.275660 1.104901 7.701200 8.153719 8.718356 9.492973 9.985284 10.334312 2.902550 5.342163 4.345750 4.128999 5.245160 5.294126 5.145658 5.512575 6.246947 0.000000 4.895551 2.539562 3.411005 7.081136 7.744025 3.912825 4.544168 4.423672 5.487211 5.867868 5.395592 4.766192 4.629447 2.134247 5.916483 1.100183 9.019703 9.628333 9.881348 10.955725 11.182766 11.674431 4.434192 6.217149 6.072934 3.975078 5.421627 5.488762 6.065495 6.201186 6.746321 1.789590 0.000000 4.673177 3.246836 2.734564 5.556262 6.084013 2.686653 2.919280 3.421913 3.774095 4.333874 4.183068 3.216953 4.081304 2.198035 5.113573 1.103354 7.400232 8.141405 8.188724 9.475940 9.521695 10.102839 3.864962 4.431597 5.035560 2.609315 4.061600 3.839265 5.321411 5.100939 6.065886 1.777873 1.805062 0.000000 10.092308 9.956966 8.029139 2.502519 2.780440 6.601936 6.304409 5.774251 5.031220 3.868270 4.367380 7.576468 8.852722 8.776149 8.304261 8.239281 2.174782 1.094143 3.446951 2.189620 3.934935 3.455303 6.403269 5.110294 3.904411 8.309175 8.169546 7.494012 7.768658 7.734880 9.236866 7.591477 9.170343 7.796434 0.000000 10.201175 10.529531 8.465356 3.867933 2.566690 7.124905 6.014466 7.155868 4.700264 4.740979 6.096032 6.509062 9.135618 9.295286 8.698381 8.759426 2.165598 3.444808 1.095001 3.922828 2.192834 3.448926 8.181614 3.857876 6.440633 7.326454 7.085922 5.817065 8.702556 7.754930 9.535225 8.617179 9.624688 7.875678 4.331480 0.000000 12.567941 12.460990 10.530505 4.885328 4.696151 9.092229 8.674083 8.301663 7.327025 6.307441 6.894808 9.831424 11.330068 11.268725 10.713497 10.654425 3.440716 2.171093 3.923948 1.095727 3.445201 2.180796 8.915293 7.178682 6.393414 10.594455 10.422149 9.587061 10.189522 10.075328 11.599301 10.001821 11.539875 10.150873 2.527659 5.018555 0.000000 12.662538 12.931335 10.874948 5.717845 4.581630 9.487412 8.472222 9.326569 7.110771 6.887303 8.112714 9.038278 11.560163 11.685768 11.029944 11.069636 3.445292 3.936205 2.175699 3.448379 1.095140 2.180781 10.279226 6.352948 8.205657 9.846326 9.599953 8.343857 10.928003 10.097877 11.846000 10.810506 11.911758 10.218672 5.030067 2.532542 4.350091 0.000000 13.674131 13.751230 11.730812 6.084153 5.351253 10.282609 9.545963 9.777491 8.136795 7.478398 8.414137 10.423994 12.482501 12.512339 11.872404 11.860240 3.922828 3.442629 3.438285 2.183330 2.180301 1.095688 10.566850 7.652971 8.174112 11.226731 11.008163 9.925585 11.540895 11.064630 12.722449 11.379245 12.723019 11.166826 4.360622 4.359130 2.508532 2.512609 0.000000 0.8529563 0.0988733 0.0973005 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= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11324 LenP2D= 35819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.82D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -970.944442172432 -970.309281423780 0.635160748651 -971.045193396431 -0.735911972651 -971.367658639079 -0.322465242648 -971.375689645682 -0.008031006603 -971.400387439845 -0.024697794162 -971.401083234588 -0.000695794744 -971.401225448260 -0.000142213672 -971.401259369850 -0.000033921590 -971.401268445503 -0.000009075653 -971.401270785360 -0.000002339857 -971.401325998947 -0.000055213587 -971.401325924807 0.000000074139 -971.401326302798 -0.000000377991 -971.401326343304 -0.000000040506 -971.401326381082 -0.000000037778 -971.401326384562 -0.000000003481 -971.401326384634 -0.000000000072 -971.401326384676 -0.000000000042 -971.401326384654 0.000000000022 -971.401326385 20 9.676560778641e+02 -5.528642252531e+03 1.956781610712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78775574e+00 6.78049598e-02 -7.41113883e-02 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 8 8 7 7 7 6 6 6 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 0.067625695 -0.014667521 -0.023914857 0.071519699 0.007600525 0.014711204 -0.017812770 0.000996901 -0.001208195 0.026757612 0.030370598 0.038909594 -0.024828821 -0.033875600 -0.037182270 0.011881477 -0.000282199 0.002766270 -0.001779847 0.000837723 -0.000033878 0.003545101 0.000091729 0.004887993 -0.004831777 -0.002288079 -0.005062937 -0.017945644 0.001617467 0.002592094 -0.004315943 0.004361130 0.006369530 0.008611450 -0.000679682 -0.011838827 -0.049981299 0.021007250 0.015431557 -0.052755195 -0.015906891 -0.008599519 -0.005484365 -0.015669644 0.008191231 -0.005427090 0.016919826 -0.006120047 0.015258055 -0.001669760 -0.002308040 0.006045616 0.007751465 0.006042556 0.003804628 -0.003738775 -0.003695221 -0.001549195 0.008161821 0.005810579 -0.006345970 -0.008471459 -0.004923743 -0.012226613 -0.000458149 -0.000201076 0.002834177 -0.000011951 0.001289983 -0.002339094 0.000400468 -0.000669880 -0.003059947 0.000890254 0.000143593 0.002460092 -0.000043456 0.001405751 0.001093031 -0.004393526 -0.000888631 -0.003850482 0.000239597 -0.001034742 -0.002009306 0.002989291 0.001645546 -0.003201453 0.000792577 -0.001929315 0.002549082 0.002234658 -0.002305699 -0.002572903 -0.000718963 0.002135904 0.002730274 -0.002743487 0.001568595 -0.002739465 -0.002699752 -0.001638287 0.003239674 0.000573290 0.000282397 0.003513579 -0.000343788 -0.000698458 -0.001898396 0.003130612 0.001841225 -0.002301706 -0.002653021 -0.001719807 -0.004211959 0.000348522 -0.000052177 0.071519699 0.014982398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.417910545268 -971.417938929744 -0.000028384476 -971.417938584540 0.000000345204 -971.417939042640 -0.000000458100 -971.417939085329 -0.000000042688 -971.417939091039 -0.000000005711 -971.417939091415 -0.000000000376 -971.417939091521 -0.000000000106 -971.417939091508 0.000000000014 -971.417939092 9 9.666869175877e+02 -5.506225715804e+03 1.946132044611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755202 -18.753305 -14.056483 -14.051331 -14.050736 -10.021031 -10.020378 -9.970895 -9.955684 -9.949580 -9.945661 -9.933459 -9.930653 -9.927321 -9.925966 -9.924864 -9.924596 -9.924277 -9.921658 -9.911064 -9.909127 -9.908708 -0.978359 -0.954336 -0.953726 -0.876223 -0.808901 -0.790882 -0.743544 -0.722027 -0.699205 -0.693964 -0.686540 -0.672072 -0.646976 -0.632712 -0.581037 -0.572400 -0.565026 -0.552101 -0.525579 -0.503628 -0.485937 -0.458476 -0.450306 -0.449968 -0.430568 -0.420933 -0.413938 -0.408032 -0.404546 -0.403704 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13256 0.85911 0.98173 0.85632 1.05115 1.28418 1.02987 0.21915 0.41212 0.35146 1.13256 0.85912 0.98129 0.85641 1.05301 1.29651 1.01658 0.20666 0.41991 0.36030 1.15925 0.83090 0.81529 0.79934 0.94851 0.96360 1.15829 0.06023 0.13471 0.42928 1.15996 0.82996 0.90184 0.85772 0.94071 0.84392 1.05426 0.09246 0.26070 0.17162 1.15996 0.82996 0.90272 0.85512 0.94871 0.83509 1.05395 0.08707 0.26117 0.18202 1.17437 0.81388 0.75498 0.42882 0.80129 0.84425 0.92258 -0.14674 0.16885 -0.01044 1.17441 0.81384 0.75546 0.40881 0.92052 0.77545 0.87852 -0.18711 0.16986 -0.13033 1.17438 0.81401 0.75254 0.53558 0.93132 0.78713 0.90159 0.07391 0.23074 0.12872 1.17435 0.81395 0.75043 0.58669 0.92798 0.77877 0.91343 0.09912 0.22354 0.21981 1.17441 0.81396 0.77083 0.36487 0.84923 0.81007 0.91520 -0.00254 0.17823 -0.03524 1.17440 0.81401 0.75474 0.57324 0.92370 0.77226 0.91295 0.05871 0.21855 0.16255 1.17417 0.81429 0.72090 0.74213 0.93475 0.92171 0.88138 0.23337 0.22200 0.16869 1.17464 0.81409 0.79749 0.26346 0.85338 0.83993 0.75373 0.05607 0.10903 0.14291 1.17464 0.81411 0.79721 0.26135 0.86606 0.84894 0.73222 0.04469 0.10526 0.16241 1.17418 0.81425 0.72641 0.72423 0.92985 0.89922 0.91225 0.19726 0.19683 0.19913 1.17418 0.81425 0.72640 0.72413 0.92983 0.89016 0.92116 0.19723 0.18543 0.21150 1.17442 0.81405 0.77252 0.34474 0.84311 0.81532 0.91713 0.00308 0.18058 -0.04641 1.17439 0.81409 0.75665 0.53779 0.93188 0.76671 0.91019 0.03662 0.20996 0.15637 1.17442 0.81405 0.75877 0.54766 0.92711 0.76328 0.90992 0.05205 0.22066 0.16925 1.17442 0.81414 0.75664 0.52852 0.91802 0.77532 0.90973 -0.01280 0.22418 0.11099 1.17441 0.81418 0.75685 0.51928 0.92075 0.77821 0.90740 0.01842 0.21965 0.09319 1.17445 0.81415 0.75986 0.53508 0.94414 0.76054 0.88675 0.14853 0.20104 0.00794 0.51285 0.22207 0.50902 0.20464 0.51090 0.23113 0.50675 0.25146 0.50719 0.24810 0.51062 0.25033 0.50501 0.24308 0.50494 0.24505 0.50586 0.22888 0.50419 0.23856 0.50555 0.22933 0.50649 0.24711 0.50973 0.21443 0.51187 0.23596 0.51493 0.25333 0.51512 0.25052 0.51507 0.25104 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 37 38 39 O O N N N C C C 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 -0.177640 -0.182338 -0.299404 -0.113134 -0.115760 0.248159 0.420556 -0.329913 -0.488065 0.160976 -0.365091 -0.813404 0.195268 0.193105 -0.773609 -0.774279 0.181472 -0.294657 -0.337170 -0.199155 -0.202342 -0.232471 0.265081 0.286334 0.257971 0.241789 0.244710 0.239048 0.251912 0.250003 0.265266 0.257245 0.265119 0.246403 0.275842 0.252169 0.231743 0.234369 0.233890 0.00000 -2.93877588e+00 1.57054144e-02 4.54859131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4696 0.0399 0.1156 7.4706 -161.6406 -126.4053 -116.5103 0.1420 2.5680 2.9147 -26.7885 8.4468 18.3418 0.1420 2.5680 2.9147 -607.3550 -26.2889 16.2768 19.1587 -7.2065 14.3019 -7.0235 -7.2651 7.0967 -26.8960 -13568.9503 -971.8974 -849.3869 -6.2063 89.6037 48.0966 -62.2672 19.1374 -9.7338 -2392.1660 -2055.5376 -306.6466 41.1716 1.0685 17.8894 0 -971.4179391 6.72E-9 2.461E-5 -19.9166182,6.279964,13.6366541,0.1055848,1.9092544,2.1670318 C01 [X(C17H17N3O2)] -2.9387759 0.0157054 0.0454859 @ -0.000085158 0.000014778 0.000001872 -0.000070742 -0.000028584 -0.000037032 -0.000021498 0.000016903 0.000011514 -0.000045942 -0.000044330 -0.000069586 0.000034140 0.000025485 0.000086337 -0.000029539 -0.000013660 -0.000006180 0.000029193 -0.000004540 -0.000008251 0.000014016 0.000000019 0.000001663 -0.000020505 0.000010152 0.000017142 -0.000000208 0.000006091 -0.000019099 0.000005984 0.000011777 0.000000642 -0.000010654 -0.000000371 0.000028921 0.000103426 -0.000046271 0.000027127 0.000086259 0.000057934 0.000015413 0.000004361 0.000030513 -0.000017253 0.000022451 -0.000023528 0.000045041 0.000024136 0.000013511 -0.000010440 0.000010927 -0.000009330 -0.000011976 -0.000006270 0.000004409 0.000000320 -0.000007386 0.000003401 0.000002743 0.000004662 -0.000001877 -0.000001410 -0.000005336 0.000002686 0.000002254 -0.000006781 0.000002094 0.000001791 0.000003841 -0.000001320 -0.000004589 -0.000005652 -0.000006305 0.000000660 -0.000010087 0.000007187 -0.000013116 0.000000636 -0.000002301 -0.000000642 0.000004244 0.000001900 -0.000012180 -0.000000248 -0.000006567 -0.000000031 0.000001809 -0.000012822 -0.000003139 -0.000005571 -0.000011078 0.000006311 -0.000016542 -0.000005582 -0.000014184 -0.000005220 0.000008045 -0.000002974 0.000007548 -0.000002975 -0.000018511 -0.000004540 0.000004548 0.000003929 -0.000001490 -0.000002057 -0.000000982 0.000001462 -0.000001765 0.000002281 0.000000597 0.000002539 -0.000003859 -0.000000322 0.000001290 -0.000000530 278.20079999999984 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255019 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15419.inp" -scrdir="/scratch/" chk=000255019-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 000255019 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 16 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 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 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| 0.000179 0.000043 0.081368 0.022194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.872076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.9887818534 254 596 254 78 78 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 39 39 39 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 0 0 0 278.20079999999984 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775882 0.000000 2.367203 2.366836 0.000000 7.753684 7.738266 5.703428 0.000000 8.367928 8.504796 6.424126 1.309254 0.000000 3.639993 3.648384 1.452232 4.252185 4.992668 0.000000 4.316350 4.636719 2.495714 3.809741 4.196833 1.430736 0.000000 4.621076 4.318508 2.472620 3.710807 4.745312 1.414331 2.474690 0.000000 5.660828 5.904149 3.769834 2.533983 2.789037 2.436915 1.409340 2.822491 0.000000 6.343044 6.346385 4.273666 1.433823 2.305859 2.821548 2.467162 2.441825 1.423481 0.000000 5.902446 5.666065 3.766759 2.407858 3.573971 2.447352 2.859086 1.406884 2.459959 1.418667 0.000000 4.078133 4.736563 2.934149 5.080308 5.183391 2.564472 1.516920 3.865801 2.546379 3.860473 4.375988 0.000000 1.251162 2.901030 1.449387 6.538587 7.200126 2.499183 3.276588 3.444040 4.552556 5.138183 4.683630 3.377138 0.000000 2.909996 1.251528 1.448200 6.522666 7.265663 2.501493 3.468903 3.252097 4.687641 5.133515 4.539719 3.750018 2.532876 0.000000 2.436953 4.343230 2.514083 6.120488 6.773181 2.837037 3.433704 3.477717 4.408019 4.849353 4.453423 3.762735 1.525841 3.853810 0.000000 4.371555 2.435352 2.515542 6.086527 6.786227 2.831013 3.528233 3.356756 4.470341 4.825591 4.346657 3.950214 3.867810 1.526221 5.020243 0.000000 9.775517 9.879933 7.823151 2.309568 1.432507 6.380860 5.629078 6.001517 4.221538 3.611756 4.717289 6.587413 8.593865 8.640333 8.092166 8.092402 0.000000 10.520633 10.489626 8.496541 2.795560 2.533676 7.046377 6.533134 6.397185 5.169134 4.229284 5.010122 7.662380 9.297669 9.274367 8.743166 8.705468 1.424927 0.000000 10.584386 10.807189 8.738322 3.576469 2.406285 7.334664 6.380012 7.151555 4.993092 4.711706 5.952949 7.086459 9.456263 9.561943 8.962583 8.993771 1.420278 2.464750 0.000000 11.912179 11.886671 9.901362 4.198505 3.792264 8.450564 7.900517 7.794863 6.518750 5.631319 6.401620 8.972825 10.690024 10.669319 10.097042 10.059497 2.445537 1.406544 2.828249 0.000000 11.973524 12.171780 10.114173 4.758981 3.716590 8.697069 7.780754 8.428095 6.386905 6.006943 7.166425 8.493982 10.833042 10.924426 10.292249 10.314128 2.452527 2.841070 1.410435 2.455217 0.000000 12.583762 12.667033 10.638456 5.007538 4.255872 9.191255 8.451255 8.710415 7.042237 6.391890 7.358829 9.344694 11.394159 11.427612 10.806538 10.796981 2.827145 2.453074 2.445191 1.419487 1.414796 0.000000 4.611156 4.058336 2.671891 4.587023 5.714529 2.168511 3.458242 1.095576 3.917851 3.441441 2.180010 4.731956 3.541114 3.210850 3.659655 3.477135 6.896582 7.140112 8.111729 8.511992 9.344080 9.522315 0.000000 6.388782 6.760146 4.671163 2.769716 2.483014 3.441186 2.181756 3.916717 1.094688 2.166952 3.438795 2.771146 5.357209 5.557164 5.173704 5.271194 3.843428 5.012660 4.332942 6.263947 5.743270 6.575003 5.012211 0.000000 6.753817 6.385739 4.660553 2.575151 3.875174 3.449959 3.953024 2.190342 3.442745 2.167726 1.094288 5.469929 5.544163 5.331786 5.232768 5.084258 4.760464 4.732065 6.112415 6.059375 7.190514 7.169538 2.541919 4.325699 0.000000 3.839397 4.078033 2.786223 5.821377 5.990646 2.829686 2.183745 4.186706 3.340185 4.554737 4.891996 1.105187 3.373104 3.193859 4.173618 3.332272 7.392597 8.436188 7.905276 9.755189 9.307212 10.148522 4.913070 3.633706 5.969354 0.000000 3.562165 4.875390 3.049089 5.697386 5.812623 2.959564 2.183770 4.277461 3.228763 4.474645 4.895944 1.107011 2.980744 4.062162 3.180968 4.619385 7.199964 8.265594 7.679760 9.569580 9.076024 9.935012 5.047617 3.449504 5.971850 1.768505 0.000000 5.120870 5.750905 4.013422 5.068289 4.892170 3.472387 2.170264 4.640667 2.646873 4.066100 4.881712 1.102295 4.457920 4.749797 4.711399 4.733259 6.220357 7.423400 6.516173 8.656729 7.901479 8.871081 5.598973 2.415312 5.950286 1.790501 1.782872 0.000000 3.187310 4.589280 2.775870 5.764440 6.581739 2.845171 3.696616 3.005005 4.463418 4.569206 3.926446 4.401106 2.183982 4.057333 1.104029 5.121607 7.832798 8.317450 8.831824 9.664623 10.114276 10.489960 2.998963 5.345135 4.534805 4.845731 4.011368 5.335170 0.000000 3.147291 4.983977 2.861732 5.499637 5.993196 2.745025 2.877109 3.502777 3.697296 4.293928 4.212094 3.147535 2.194142 4.292140 1.104686 5.240457 7.305909 8.062210 8.077196 9.390941 9.409281 10.002140 3.985897 4.322263 5.075859 3.808494 2.514332 3.948594 1.776488 0.000000 2.532274 4.897959 3.420919 7.109962 7.716342 3.921167 4.442785 4.548541 5.411414 5.886252 5.507131 4.556033 2.135394 4.635912 1.099901 5.928864 9.005796 9.660875 9.828370 10.987822 11.140035 11.670953 4.632311 6.096342 6.235709 4.929695 3.784035 5.458316 1.802103 1.794412 0.000000 5.003259 3.069666 2.923732 5.630133 6.474545 2.896677 3.761725 2.923049 4.451988 4.472352 3.785878 4.541995 4.329479 2.181812 5.275660 1.104901 7.701200 8.153720 8.718356 9.492973 9.985284 10.334312 2.902550 5.342163 4.345750 4.128999 5.245160 5.294126 5.145659 5.512575 6.246947 0.000000 4.895551 2.539562 3.411006 7.081136 7.744026 3.912826 4.544168 4.423672 5.487211 5.867869 5.395592 4.766193 4.629446 2.134247 5.916484 1.100183 9.019704 9.628334 9.881348 10.955725 11.182766 11.674432 4.434193 6.217149 6.072934 3.975078 5.421627 5.488762 6.065496 6.201186 6.746322 1.789591 0.000000 4.673177 3.246836 2.734564 5.556262 6.084013 2.686653 2.919281 3.421913 3.774095 4.333874 4.183068 3.216953 4.081304 2.198035 5.113573 1.103354 7.400233 8.141405 8.188724 9.475940 9.521694 10.102840 3.864961 4.431598 5.035560 2.609314 4.061599 3.839265 5.321411 5.100938 6.065886 1.777873 1.805062 0.000000 10.092309 9.956966 8.029139 2.502519 2.780441 6.601936 6.304409 5.774252 5.031220 3.868270 4.367380 7.576468 8.852721 8.776149 8.304261 8.239282 2.174781 1.094143 3.446951 2.189620 3.934935 3.455303 6.403269 5.110294 3.904411 8.309175 8.169546 7.494012 7.768658 7.734880 9.236866 7.591477 9.170344 7.796435 0.000000 10.201176 10.529532 8.465355 3.867934 2.566691 7.124905 6.014467 7.155868 4.700264 4.740979 6.096033 6.509062 9.135618 9.295286 8.698382 8.759427 2.165599 3.444809 1.095001 3.922828 2.192834 3.448926 8.181614 3.857876 6.440634 7.326455 7.085923 5.817065 8.702557 7.754930 9.535225 8.617179 9.624689 7.875678 4.331480 0.000000 12.567941 12.460990 10.530505 4.885328 4.696151 9.092229 8.674084 8.301663 7.327025 6.307441 6.894808 9.831424 11.330068 11.268725 10.713497 10.654425 3.440715 2.171093 3.923948 1.095728 3.445201 2.180796 8.915293 7.178682 6.393415 10.594456 10.422149 9.587061 10.189523 10.075328 11.599301 10.001821 11.539876 10.150874 2.527659 5.018555 0.000000 12.662538 12.931335 10.874947 5.717845 4.581630 9.487412 8.472222 9.326569 7.110770 6.887303 8.112714 9.038277 11.560162 11.685767 11.029944 11.069636 3.445291 3.936205 2.175699 3.448379 1.095140 2.180781 10.279225 6.352948 8.205658 9.846326 9.599953 8.343857 10.928003 10.097877 11.845999 10.810505 11.911759 10.218672 5.030067 2.532541 4.350090 0.000000 13.674132 13.751231 11.730812 6.084154 5.351253 10.282610 9.545964 9.777491 8.136795 7.478398 8.414137 10.423994 12.482501 12.512339 11.872405 11.860240 3.922828 3.442629 3.438285 2.183331 2.180301 1.095688 10.566850 7.652971 8.174113 11.226732 11.008163 9.925585 11.540896 11.064631 12.722449 11.379246 12.723019 11.166827 4.360622 4.359130 2.508532 2.512608 0.000000 C17H17N3O2 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 0 0 0 278.20079999999984 AuxInfo=1/0/N:12,15,16,22,20,21,18,19,11,8,9,7,13,14,17,10,6,5,4,3,1,2/E:(2,3)(5,6)(7,8)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,22.1/rA:39O1O1NN2N2C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s4s9;s8s10;s7;s1s3;s2s3;s13;s14;s5;s17;s17;s18;s19;s20s21;s8;s9;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8529562 0.0988733 0.0973005 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= 13861 NPrTT= 71389 LenC2= 11324 LenP2D= 35819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.82D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -970.954985556836 -970.189419540180 0.765566016656 -971.017803958616 -0.828384418436 -971.354770342575 -0.336966383959 -971.362411352750 -0.007641010176 -971.415038788087 -0.052627435336 -971.416651771515 -0.001612983428 -971.417599686233 -0.000947914718 -971.417746749784 -0.000147063551 -971.417773632251 -0.000026882467 -971.417906020310 -0.000132388059 -971.417905092249 0.000000928062 -971.417906392084 -0.000001299836 -971.417906394737 -0.000000002653 -971.417906455738 -0.000000061001 -971.417906461498 -0.000000005760 -971.417906462007 -0.000000000509 -971.417906462023 -0.000000000017 -971.417906462035 -0.000000000011 -971.417906462 19 9.666870991874e+02 -5.506225907026e+03 1.946132119523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712514. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.00D+03 2.89D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.73D+02 3.04D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.26D+00 1.39D-01. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.83D-04 2.17D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.66D-07 4.70D-05. 11 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.38D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.18D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.583 5.340 170.073 -3.440 -25.419 147.130 930.056 35.690 337.011 -25.707 -95.342 265.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3444.700S 2018-02-13T18:45:18.000+01:00 -18.75521 -18.75331 -14.05647 -14.05133 -14.05074 -10.02103 -10.02038 -9.97089 -9.95569 -9.94958 -9.94565 -9.93346 -9.93065 -9.92732 -9.92597 -9.92486 -9.92459 -9.92427 -9.92165 -9.91106 -9.90913 -9.90871 -0.97836 -0.95434 -0.95372 -0.87622 -0.80890 -0.79088 -0.74354 -0.72203 -0.69921 -0.69396 -0.68654 -0.67207 -0.64698 -0.63271 -0.58103 -0.57240 -0.56502 -0.55210 -0.52558 -0.50362 -0.48593 -0.45847 -0.45030 -0.44997 -0.43057 -0.42093 -0.41394 -0.40803 -0.40455 -0.40370 -0.39474 -0.39181 -0.39059 -0.38414 -0.38000 -0.37758 -0.37037 -0.36005 -0.35278 -0.35100 -0.34712 -0.34234 -0.33828 -0.32911 -0.32163 -0.32012 -0.31443 -0.31288 -0.26776 -0.24780 -0.24459 -0.24085 -0.23317 -0.22468 -0.19632 -0.19239 -0.13177 -0.07385 -0.06162 -0.05543 -0.05122 -0.02320 -0.01240 0.06218 0.07100 0.07437 0.09013 0.09043 0.09421 0.09681 0.10806 0.11553 0.11853 0.12204 0.12724 0.12800 0.13657 0.13868 0.14681 0.14742 0.15294 0.15559 0.15763 0.15902 0.16579 0.17664 0.17866 0.18371 0.19137 0.20025 0.20242 0.21721 0.22123 0.22489 0.23033 0.23325 0.23805 0.25033 0.25101 0.26178 0.26247 0.26473 0.26996 0.28245 0.28719 0.29604 0.30599 0.31028 0.31279 0.31892 0.32537 0.33141 0.33258 0.33892 0.34193 0.34692 0.35827 0.36193 0.36354 0.37011 0.37720 0.37945 0.38369 0.39081 0.39178 0.39674 0.40359 0.40375 0.41317 0.41564 0.42393 0.43453 0.43861 0.44753 0.45707 0.46435 0.47008 0.47415 0.48326 0.49924 0.50548 0.50903 0.51319 0.54384 0.55430 0.56298 0.57799 0.58023 0.59864 0.60420 0.61081 0.61416 0.62256 0.62877 0.63223 0.63768 0.64657 0.65476 0.66211 0.69056 0.69718 0.70793 0.71828 0.74768 0.75737 0.78370 0.80177 0.80975 0.83611 0.85863 0.89078 0.89198 0.90346 0.91109 0.92010 0.93076 0.94803 0.95759 0.96376 0.97013 0.98310 0.98983 1.01574 1.02278 1.03617 1.05200 1.07544 1.08650 1.10525 1.11136 1.11431 1.13552 1.14739 1.15461 1.16028 1.18580 1.19111 1.24040 1.25712 1.27159 1.28476 1.29021 1.33402 1.44572 1.46817 1.48268 1.51477 1.55250 1.64079 1.66025 22.26116 22.28746 22.40007 22.42281 22.52192 22.53730 22.54886 22.57512 22.60016 22.61485 22.61633 22.62498 22.65038 22.65818 22.69759 22.75114 22.77115 31.47125 31.53664 31.58455 41.52742 41.53568 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 37 38 39 O O N N N C C C 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 -0.177627 -0.182317 -0.299379 -0.113139 -0.115761 0.248276 0.420689 -0.329953 -0.488180 0.160972 -0.365115 -0.813417 0.195207 0.193036 -0.773581 -0.774283 0.181474 -0.294694 -0.337133 -0.199131 -0.202381 -0.232477 0.265111 0.286389 0.257979 0.241753 0.244695 0.239042 0.251902 0.249980 0.265248 0.257268 0.265133 0.246381 0.275875 0.252154 0.231737 0.234387 0.233882 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 19 20 21 22 O O N N N C C C C C C C C C C C C C C C C C -0.177627 -0.182317 -0.299379 -0.113139 -0.115761 0.248276 0.420689 -0.064842 -0.201791 0.160972 -0.107136 -0.087927 0.195207 0.193036 -0.006452 -0.005501 0.181474 -0.018820 -0.084979 0.032606 0.032006 0.001405 0.00000 2.93882289e+00 -1.65130167e-02 3.75845870e-02 4.87582701e+02 5.34038712e+00 1.70072621e+02 -3.44046534e+00 -2.54193037e+01 1.47130119e+02 -8.5085 -1.4793 -0.0007 -0.0004 -0.0002 4.4760 20.9617 27.1478 33.5629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7889 27.1009 33.5279 45.7833 56.4222 67.0099 75.2293 80.8623 115.0192 118.2055 126.1758 132.5903 147.8890 194.5775 197.4584 236.7291 257.8834 285.3024 312.8136 356.5732 381.3464 390.3674 406.0837 426.2210 442.8763 466.2198 503.5281 520.5396 529.7958 537.3735 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