Gaussian 09 GINC-KIMIK2030 CBGUSER 000170512 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1765999999999 0 1 AuxInfo=1/0/N:11,12,10,8,9,17,18,15,16,5,13,14,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:36NNN2N2CC3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4s6;s1;s2;s5;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3205.inp" -scrdir="/scratch/" chk=000170512.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 000170512 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 14 14 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 14.0030740 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 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 2 2 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 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 5 6 8 5 7 9 6 13 7 14 10 19 7 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 18 34 18 35 36 1.4685 1.409 1.44 1.4685 1.409 1.44 1.3423 1.3453 1.3422 1.3455 1.5236 1.0977 1.3845 1.5147 1.0967 1.0966 1.5148 1.0964 1.0957 1.0962 1.0951 1.0949 1.0952 1.0943 1.0946 1.0942 1.095 1.0949 1.4123 1.3922 1.3923 1.3938 1.0883 1.3937 1.0883 1.3869 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 5 5 6 5 5 7 6 7 1 1 1 2 2 10 1 1 3 2 2 4 1 1 1 11 11 20 2 2 2 12 12 22 5 5 5 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 8 8 7 9 9 13 14 2 10 19 10 19 19 3 7 7 4 6 6 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 17 36 36 105.3923 124.3375 121.1387 105.3944 124.3367 121.1396 117.0462 117.038 107.0923 110.0198 109.5278 110.0174 109.9638 110.1679 127.8055 110.3044 121.861 127.7972 110.3014 121.8724 111.4868 110.888 109.5419 110.431 108.0047 106.309 111.4934 109.9665 109.7958 109.6447 109.3687 106.4406 111.3306 111.0104 111.1086 107.5949 107.6599 107.9704 110.9659 111.7693 110.3084 107.7041 108.1149 107.8354 112.2609 109.9629 111.4617 107.399 107.79 107.7738 121.0908 119.8792 119.0299 121.0883 119.8784 119.0332 121.3719 119.8764 118.7518 121.3736 119.8797 118.7467 119.5996 120.1333 120.2671 119.5918 120.1383 120.2698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 13 13 6 6 14 14 7 7 1 1 1 2 2 2 19 19 19 1 1 3 3 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 15 15 3 3 14 14 4 4 13 13 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 13 13 7 7 14 14 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 10 19 2 10 19 3 7 3 7 11 20 21 11 20 21 1 10 19 1 10 19 4 6 4 6 12 22 23 12 22 23 1 7 14 15 2 6 13 16 24 25 26 24 25 26 24 25 26 2 4 2 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 16 4 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 11.9241 131.4748 -107.289 158.8126 -81.6367 39.5995 170.5333 -7.5128 22.3364 -155.7096 136.3637 -100.1481 16.878 -81.6126 41.8756 158.9018 -11.9326 -131.4848 106.9991 -158.8253 81.6225 -39.8936 -170.516 7.5356 -22.3159 155.7357 80.4255 -157.7391 -40.9439 -61.6033 60.2321 177.0273 -178.3005 -0.4581 0.461 -179.6522 178.318 0.4699 -0.4593 179.6497 -59.3433 60.4987 -179.3333 58.4102 178.2521 -61.5799 179.8044 -60.3536 59.8144 -0.0144 178.1727 -178.1968 -0.0097 -57.0678 63.1769 -176.8592 179.1848 -60.5705 59.3934 63.3252 -176.4302 -56.4663 63.6801 -176.8183 -57.3611 -58.3412 61.1603 -179.3824 -174.7024 -55.2009 64.2564 -0.0043 179.8875 -179.892 -0.0002 -179.9072 0.077 -0.0182 179.9661 179.9129 -0.0698 0.0197 -179.963 0.0171 -179.9958 -179.9673 0.0198 -0.021 179.999 179.9619 -0.0181 0.0025 179.9825 -179.9846 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 9562 LenP2D= 31334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00137 0.00284 0.00408 0.00435 0.00531 0.00601 0.00881 0.01827 0.02007 0.02091 0.02138 0.02180 0.02181 0.02184 0.02202 0.02211 0.02215 0.02230 0.02261 0.02658 0.04291 0.04341 0.04701 0.05334 0.05547 0.05555 0.05592 0.05630 0.05672 0.05748 0.05779 0.05840 0.07062 0.09725 0.09773 0.12884 0.12965 0.13909 0.15659 0.15878 0.15952 0.15992 0.15999 0.16000 0.16000 0.16013 0.16024 0.16035 0.16095 0.16175 0.16295 0.20846 0.21702 0.22000 0.22337 0.22753 0.23155 0.24350 0.24484 0.24995 0.25004 0.25103 0.25205 0.29814 0.30949 0.31033 0.31951 0.33950 0.34040 0.34069 0.34112 0.34130 0.34185 0.34239 0.34247 0.34260 0.34267 0.34277 0.34315 0.34340 0.34763 0.34893 0.35014 0.35055 0.35315 0.35426 0.36337 0.39533 0.39899 0.41446 0.42542 0.42618 0.44273 0.45856 0.46798 0.46931 0.47524 0.52515 0.52646 0.56351 0.57083 RFO step: Lambda=-2.97894247D-09. 1 2 0.00063658 0.00000028 0.00000019 0.00000005 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 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 A66 A67 A68 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.81173 2.61576 2.77335 2.81282 2.62094 2.77082 2.51232 2.67464 2.50994 2.67406 2.91570 2.11066 2.76044 2.91989 2.09119 2.09178 2.92116 2.08680 2.09298 2.08420 2.08737 2.08810 2.08679 2.08455 2.08947 2.08562 2.08845 2.08976 2.74397 2.68560 2.68555 2.65551 2.06920 2.65563 2.06917 2.69034 2.07063 2.07067 1.93972 2.16911 2.16961 1.93724 2.16788 2.17121 1.98664 1.98872 1.78029 1.98002 1.91011 1.97145 1.92458 1.89504 2.23232 1.88364 2.16708 2.23439 1.88319 2.16559 1.97916 1.87765 1.88957 1.90281 1.93231 1.87905 1.98083 1.84712 1.91343 1.91764 1.92376 1.87694 1.92669 1.92286 1.92768 1.90379 1.90363 1.87834 1.94566 1.91657 1.92293 1.89527 1.89223 1.89003 1.92884 1.91912 1.95344 1.88916 1.89218 1.87926 2.12964 2.07365 2.07989 2.12867 2.07461 2.07990 2.10551 2.05525 2.12242 2.10535 2.05544 2.12239 2.09773 2.09302 2.09244 2.09798 2.09273 2.09248 0.02461 2.15028 -2.01368 3.06544 -1.09208 1.02715 3.11723 -0.00634 0.07644 -3.04713 1.81795 -2.35965 -0.33356 -1.43748 0.66811 2.69419 -0.03524 -2.16680 1.99256 -3.05590 1.09573 -1.02810 -3.10265 0.03323 -0.08227 3.05361 1.20657 -2.97233 -0.95287 -1.79809 0.30620 2.32565 -3.12174 -0.00087 0.00141 -3.13971 -3.13924 0.00891 -0.00813 3.13763 -1.03834 1.06540 3.13817 0.97681 3.08055 -1.12986 3.11721 -1.06224 1.01053 -0.01658 3.11958 -3.14099 -0.00482 -1.06846 1.03276 3.11307 3.12342 -1.05854 1.02177 1.05940 -3.12256 -1.04225 1.02402 3.10854 -1.08680 -1.03997 1.04456 3.13240 -3.10537 -1.02084 1.06700 0.00324 3.14065 -3.13882 -0.00141 -3.14147 -0.00051 0.00057 3.14154 3.13891 -0.00293 0.00137 -3.14047 0.00033 3.14151 -3.14062 0.00057 -0.00048 3.14109 3.14137 -0.00024 -0.00039 3.14123 -3.14157 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 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0.00007 0.00013 -0.00012 -0.00007 -0.00006 -0.00009 -0.00009 0.00016 0.00012 0.00012 0.00002 -0.00005 0.00002 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00015 -0.00016 -0.00017 -0.00012 -0.00014 -0.00015 -0.00011 -0.00013 -0.00014 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 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-0.00029 -0.00032 -0.00025 -0.00026 -0.00029 -0.00040 -0.00044 -0.00042 -0.00041 -0.00045 -0.00043 -0.00040 -0.00044 -0.00042 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.81174 2.61575 2.77332 2.81278 2.62097 2.77081 2.51235 2.67462 2.50994 2.67405 2.91570 2.11068 2.76037 2.91990 2.09119 2.09178 2.92120 2.08679 2.09297 2.08420 2.08738 2.08810 2.08678 2.08455 2.08947 2.08562 2.08845 2.08975 2.74401 2.68559 2.68554 2.65551 2.06920 2.65564 2.06918 2.69033 2.07063 2.07067 1.93970 2.16916 2.16960 1.93722 2.16784 2.17117 1.98663 1.98871 1.78030 1.98002 1.91015 1.97143 1.92457 1.89501 2.23230 1.88365 2.16708 2.23436 1.88320 2.16561 1.97911 1.87773 1.88958 1.90282 1.93232 1.87902 1.98086 1.84715 1.91341 1.91759 1.92378 1.87695 1.92669 1.92286 1.92767 1.90380 1.90363 1.87834 1.94564 1.91652 1.92296 1.89529 1.89225 1.89001 1.92882 1.91911 1.95346 1.88914 1.89219 1.87927 2.12964 2.07367 2.07988 2.12866 2.07462 2.07990 2.10552 2.05526 2.12240 2.10536 2.05545 2.12237 2.09773 2.09301 2.09245 2.09798 2.09272 2.09249 0.02484 2.15050 -2.01347 3.06581 -1.09172 1.02750 3.11713 -0.00637 0.07620 -3.04730 1.81855 -2.35903 -0.33294 -1.43673 0.66888 2.69497 -0.03560 -2.16716 1.99225 -3.05525 1.09637 -1.02740 -3.10241 0.03359 -0.08304 3.05296 1.20689 -2.97205 -0.95258 -1.79664 0.30761 2.32708 -3.12167 -0.00089 0.00145 -3.13969 -3.13907 0.00895 -0.00815 3.13762 -1.03856 1.06519 3.13796 0.97660 3.08035 -1.13007 3.11696 -1.06248 1.01029 -0.01678 3.11949 -3.14112 -0.00484 -1.06868 1.03253 3.11281 3.12314 -1.05884 1.02145 1.05915 -3.12283 -1.04254 1.02362 3.10810 -1.08722 -1.04038 1.04411 3.13197 -3.10577 -1.02128 1.06658 0.00322 3.14062 -3.13882 -0.00142 -3.14145 -0.00050 0.00058 3.14153 3.13890 -0.00293 0.00137 -3.14047 0.00033 3.14150 -3.14060 0.00058 -0.00047 3.14109 3.14138 -0.00025 -0.00040 3.14123 -3.14157 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003179 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213605e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 5 6 8 5 7 9 6 13 7 14 10 19 7 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 18 34 18 35 36 1.4879 1.3842 1.4676 1.4885 1.3869 1.4663 1.3295 1.4154 1.3282 1.4151 1.5429 1.1169 1.4608 1.5451 1.1066 1.1069 1.5458 1.1043 1.1076 1.1029 1.1046 1.105 1.1043 1.1031 1.1057 1.1037 1.1052 1.1059 1.452 1.4212 1.4211 1.4052 1.095 1.4053 1.095 1.4237 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 5 5 6 5 5 7 6 7 1 1 1 2 2 10 1 1 3 2 2 4 1 1 1 11 11 20 2 2 2 12 12 22 5 5 5 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 8 8 7 9 9 13 14 2 10 19 10 19 19 3 7 7 4 6 6 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 17 36 36 111.138 124.281 124.3093 110.9957 124.2104 124.4014 113.826 113.9454 102.0028 113.4468 109.4413 112.9557 110.2703 108.5778 127.9027 107.9245 124.1644 128.0213 107.8989 124.0789 113.3978 107.5815 108.2645 109.0232 110.7131 107.6614 113.4931 105.8323 109.6315 109.8729 110.2236 107.5408 110.3909 110.1718 110.4481 109.0791 109.0698 107.6207 111.478 109.8113 110.1755 108.591 108.4168 108.2905 110.5143 109.9573 111.9238 108.2408 108.4137 107.6735 122.0195 118.8116 119.1689 121.9639 118.8662 119.1694 120.637 117.7573 121.6057 120.6279 117.7682 121.6039 120.191 119.9211 119.8879 120.2057 119.9043 119.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 13 13 6 6 14 14 7 7 1 1 1 2 2 2 19 19 19 1 1 3 3 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 15 15 3 3 14 14 4 4 13 13 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 13 13 7 7 14 14 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 10 19 2 10 19 3 7 3 7 11 20 21 11 20 21 1 10 19 1 10 19 4 6 4 6 12 22 23 12 22 23 1 7 14 15 2 6 13 16 24 25 26 24 25 26 24 25 26 2 4 2 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 16 4 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 1.4103 123.2021 -115.3753 175.6367 -62.5715 58.8511 178.6043 -0.3632 4.3799 -174.5876 104.1609 -135.1977 -19.1118 -82.3616 38.2798 154.3656 -2.0192 -124.1484 114.1655 -175.0903 62.7805 -58.9057 -177.7689 1.904 -4.7137 174.9592 69.1316 -170.3018 -54.5956 -103.0229 17.5437 133.2499 -178.8624 -0.0497 0.081 -179.8924 -179.8654 0.5104 -0.4659 179.773 -59.4922 61.0432 179.8041 55.9674 176.5028 -64.7362 178.6028 -60.8618 57.8992 -0.9499 178.739 -179.9652 -0.2764 -61.2181 59.173 178.366 178.9588 -60.6501 58.5429 60.6992 -178.9097 -59.7167 58.6719 178.1063 -62.2689 -59.5857 59.8488 179.4736 -177.9245 -58.4901 61.1348 0.1855 179.9459 -179.8412 -0.0808 -179.993 -0.029 0.0328 179.9969 179.8464 -0.1678 0.0784 -179.9357 0.0187 179.9954 -179.944 0.0327 -0.0274 179.9714 179.9872 -0.0139 -0.0221 179.9791 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 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1.104279 6.762571 5.516465 6.228046 6.412795 7.580275 7.719080 8.232918 4.134274 3.104356 2.562560 6.484494 5.795222 2.921204 2.611590 4.144096 0.000000 2.778057 4.790185 3.027238 5.356521 4.020169 3.119597 4.403559 2.181657 6.203142 4.218380 1.103098 7.162995 4.265877 5.272683 4.903838 6.543593 6.241486 6.955171 4.731313 2.510829 3.104217 6.633844 6.421488 3.935532 4.037455 5.321886 1.792474 0.000000 3.461578 5.673892 4.370572 6.705182 4.518934 4.288225 5.584243 2.188269 7.036722 4.554526 1.105702 7.757686 5.735220 6.753726 6.364788 8.085130 7.753745 8.520152 4.903163 2.503922 2.537420 7.678595 7.183666 4.582710 3.950395 5.595374 1.792625 1.790243 0.000000 4.521266 2.786941 5.456934 3.667131 3.631826 4.421078 3.388094 5.736459 2.191654 4.728194 7.010214 1.103661 5.622726 4.857269 6.917711 5.671970 7.491278 6.946059 3.322483 6.000191 5.745792 2.527213 3.107571 5.300864 5.526925 4.546981 7.093774 7.252861 7.889671 0.000000 5.520471 3.459377 6.754867 4.680916 4.290575 5.588254 4.416111 6.765419 2.185661 4.874031 7.873809 1.105160 6.934686 6.035850 8.285695 6.772453 8.813737 8.139202 4.061845 7.251999 6.669900 2.521224 2.519489 5.395340 5.742519 4.310717 7.715164 8.180274 8.795834 1.789697 0.000000 4.349749 2.836333 6.008457 4.702371 3.075309 4.771174 3.981622 5.385429 2.211100 3.754526 6.589391 1.105851 6.524075 5.974291 7.900736 6.999146 8.679030 8.281485 2.516271 5.892344 5.110731 3.116032 2.566339 4.550004 4.416218 3.303983 6.474217 7.064796 7.406837 1.792210 1.785035 0.000000 5.017957 6.069575 2.627254 4.662331 6.291927 3.940730 4.782757 5.246584 7.301997 7.313750 5.415432 8.084151 2.160583 3.459337 1.094973 3.932082 2.187787 3.455742 6.889232 4.662876 6.285320 7.154903 8.042362 7.058953 7.652834 8.249665 6.229653 4.570014 5.909961 7.611557 9.023246 8.458415 0.000000 6.066773 5.021195 4.663302 2.628352 6.292986 4.782254 3.940811 7.297619 5.253851 7.318813 7.922366 5.980756 3.459387 2.160670 3.932072 1.094960 3.455901 2.187818 6.890674 7.239706 8.092591 4.409256 6.065064 7.045890 8.232201 7.703229 8.231136 7.358001 8.886446 5.491342 6.407346 6.910145 5.026622 0.000000 7.023285 7.429233 4.610764 5.355846 8.058794 5.730111 6.042594 7.550385 8.365858 9.126090 7.785576 9.128956 3.446828 3.941278 2.170573 3.442337 1.095729 2.186802 8.678060 7.030516 8.572725 7.901740 9.174811 8.788328 9.663875 9.929857 8.485729 6.903524 8.375127 8.541994 9.893304 9.743191 2.525692 4.361682 0.000000 7.425777 7.026478 5.355972 4.611032 8.059003 6.041996 5.730163 8.359532 7.557379 9.127987 8.794774 8.278084 3.941127 3.446685 3.442183 2.170472 2.186844 1.095753 8.678367 8.048272 9.300127 6.822332 8.379369 8.783014 9.899179 9.707545 9.300098 8.018816 9.601174 7.684816 8.813091 9.111278 4.361649 2.525458 2.515725 0.000000 0.6443886 0.3101861 0.2207160 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= 210 210 210 210 210 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 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= 9473 LenP2D= 30921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.39D-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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.893410240164 -761.893444410839 -0.000034170675 -762.119591317794 -0.226146906955 -762.123896819984 -0.004305502190 -762.239877161984 -0.115980342000 -762.254868156087 -0.014990994104 -762.257089606186 -0.002221450099 -762.257316276783 -0.000226670597 -762.257326546061 -0.000010269278 -762.257225430582 0.000101115479 -762.257224823654 0.000000606928 -762.257226005905 -0.000001182251 -762.257226222423 -0.000000216518 -762.257226271031 -0.000000048607 -762.257226271923 -0.000000000893 -762.257226272107 -0.000000000184 -762.257226272189 -0.000000000082 -762.257226272207 -0.000000000017 -762.257226272 18 7.597451274071e+02 -4.437437299367e+03 1.582992376691e+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. -1.66721759e+00 -1.80178846e-01 -5.00391390e-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 7 7 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 0.037146985 -0.023202333 0.003534595 0.035809509 0.024607643 0.005207953 -0.050688649 0.029324716 -0.005436222 -0.048421692 -0.032293690 0.005563972 -0.031897240 -0.000028024 0.011014459 0.005675443 0.054552181 -0.006166943 0.008864232 -0.053398439 0.012023791 -0.011386745 0.008397517 -0.003867558 -0.006498572 -0.010061581 0.001188842 -0.009356379 0.000261779 0.002554809 0.003190442 0.011043594 0.004885332 0.001833710 -0.008620036 -0.012760998 0.014907821 0.001508625 0.000345518 0.014778436 -0.000493288 0.001819227 0.021763753 0.020671685 -0.004482140 0.023173460 -0.019602141 0.002418786 0.001461526 0.022493526 -0.003911563 0.002923494 -0.022202170 0.003724797 -0.007030906 -0.002389536 -0.011938558 0.006654995 0.000202208 -0.006424910 -0.006970548 -0.004007968 -0.001184004 0.004268610 0.000427645 0.004630663 -0.006793306 0.000854783 0.003192949 0.005176850 0.000459258 0.002171683 -0.004908990 0.004691476 -0.002659758 -0.004792712 -0.005610922 -0.000740916 -0.003805586 -0.000811372 0.004851861 0.005692519 -0.001527621 0.000023749 -0.002147010 0.006457909 -0.003752756 0.005804775 0.001287212 0.001580856 -0.001776115 -0.006649070 -0.002584485 -0.004457561 0.003537445 -0.005046165 -0.004526741 0.004453828 -0.000624805 -0.004240457 -0.004660196 0.001059835 0.005160392 0.004282565 -0.000821800 0.005412258 -0.003957208 0.000609903 0.054552181 0.014659390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.285407431604 -762.285413376636 -0.000005945032 -762.285413369156 0.000000007481 -762.285413383933 -0.000000014777 -762.285413390242 -0.000000006309 -762.285413391250 -0.000000001008 -762.285413391290 -0.000000000040 -762.285413391289 0.000000000001 -762.285413391 8 7.584802326362e+02 -4.384383604361e+03 1.557299746211e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.035392 -14.035326 -13.985902 -13.985880 -9.998082 -9.970480 -9.969619 -9.943082 -9.941351 -9.924682 -9.924283 -9.908447 -9.896990 -9.889922 -9.889722 -9.889440 -9.886123 -9.886101 -0.941072 -0.866294 -0.858200 -0.802779 -0.752492 -0.719653 -0.708923 -0.680747 -0.656461 -0.649091 -0.612109 -0.594501 -0.580139 -0.550521 -0.528553 -0.514667 -0.501621 -0.485693 -0.455102 -0.442078 -0.429150 -0.420743 -0.411788 -0.403669 -0.396648 -0.388120 -0.378538 -0.376237 -0.366266 -0.363272 -0.358953 -0.352194 -0.348095 -0.338212 -0.330437 -0.313987 -0.312915 -0.305070 -0.304122 -0.299273 -0.294568 -0.240127 -0.235250 -0.231096 -0.188836 -0.184988 -0.162213 -0.056753 -0.022547 -0.005958 0.059059 0.065918 0.068000 0.069822 0.088280 0.093386 0.100690 0.105166 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.15910 0.83108 0.80943 0.74373 0.94756 0.95676 1.19343 0.05948 0.08480 0.40420 1.15911 0.83108 0.80951 0.74781 0.94338 0.95283 1.19976 0.06867 0.08162 0.41271 1.15970 0.83034 0.87662 0.76804 0.90654 1.12659 0.90355 -0.13176 0.28423 0.30199 1.15969 0.83036 0.87625 0.76330 0.90726 1.12679 0.90488 -0.12329 0.29154 0.29956 1.17445 0.81409 0.74355 0.55234 0.85095 0.74563 0.94365 0.00613 0.05277 0.15895 1.17429 0.81409 0.77379 0.26251 0.86587 0.90726 0.81994 -0.09537 0.24436 0.20429 1.17430 0.81406 0.77389 0.25571 0.86973 0.90255 0.81832 -0.08818 0.23201 0.20489 1.17431 0.81431 0.73470 0.63418 0.94523 0.78428 0.90778 0.16773 0.06542 0.13706 1.17429 0.81429 0.73210 0.64070 0.96582 0.76820 0.90854 0.17484 0.08141 0.11125 1.17425 0.81431 0.72810 0.68013 0.89559 0.92457 0.89442 0.17683 0.21287 0.17013 1.17425 0.81436 0.72671 0.68617 0.93570 0.89058 0.88188 0.24351 0.16098 0.15445 1.17425 0.81439 0.72656 0.67893 0.92167 0.90926 0.87643 0.22402 0.20015 0.14456 1.17436 0.81397 0.76231 0.37888 0.87980 0.89602 0.80595 -0.08337 0.03591 0.22212 1.17436 0.81397 0.76242 0.37787 0.88594 0.88729 0.80815 -0.09596 0.04539 0.21965 1.17438 0.81405 0.75286 0.55181 0.91072 0.93535 0.77065 0.02300 0.18536 0.24178 1.17438 0.81405 0.75281 0.55206 0.90945 0.93695 0.77045 0.02825 0.17896 0.24297 1.17441 0.81417 0.75391 0.52669 0.92939 0.90930 0.76761 0.10565 0.01140 0.24615 1.17441 0.81417 0.75394 0.52707 0.93085 0.90747 0.76782 0.11647 -0.00283 0.24948 0.51440 0.26214 0.51042 0.24162 0.51547 0.28230 0.50825 0.22832 0.51530 0.27430 0.50712 0.25454 0.50933 0.26638 0.50906 0.26969 0.51191 0.27210 0.50792 0.23301 0.50918 0.27682 0.50883 0.25026 0.50871 0.26746 0.51175 0.27961 0.51387 0.23714 0.51387 0.23716 0.51639 0.26030 0.51638 0.26036 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 N N 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 -0.189579 -0.206481 -0.025844 -0.036340 -0.042504 0.028976 0.042717 -0.365002 -0.371441 -0.671179 -0.668592 -0.670231 0.114061 0.120908 -0.359944 -0.360335 -0.238672 -0.238849 0.223464 0.247960 0.202224 0.263429 0.210401 0.238339 0.224293 0.221250 0.215990 0.259071 0.213998 0.240910 0.223831 0.208644 0.248990 0.248968 0.223314 0.223256 0.00000 -2.18751012e+00 -1.25877505e-01 -1.97906036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5601 -0.3199 -0.5030 5.5920 -91.2776 -102.1565 -109.9597 0.8524 1.9768 -0.9278 9.8536 -1.0252 -8.8284 0.8524 1.9768 -0.9278 10.7589 -12.1752 24.8876 -11.8972 -1.5394 9.1586 -10.7010 -2.1323 5.2393 0.4676 -4061.5306 -2038.5565 -322.2717 -53.6125 -45.6202 -44.9392 -43.0361 -84.6820 -23.6818 -1001.3546 -834.5997 -416.0578 -37.4385 -15.8462 -27.6278 0 -762.2854134 7.44E-9 6.109E-6 7.3259393,-0.7622129,-6.5637264,0.6337361,1.4696844,-0.6898208 C01 [X(C14H18N4)] -2.1875101 -0.1258775 -0.197906 @ 0.000001074 0.000009682 -0.000004450 -0.000004313 -0.000000209 0.000013841 0.000012400 0.000001990 -0.000000274 0.000006330 0.000002884 0.000000287 0.000012079 -0.000010086 0.000000293 -0.000009809 -0.000023455 0.000008983 0.000002338 0.000020905 -0.000011752 0.000002668 -0.000008244 -0.000001194 0.000002793 0.000011165 0.000002988 -0.000003516 -0.000002216 0.000003646 -0.000004413 0.000003224 0.000005192 -0.000002715 -0.000003910 -0.000007991 -0.000008813 0.000025287 -0.000005923 -0.000003826 -0.000023670 0.000005320 -0.000001401 -0.000001691 0.000001119 -0.000001693 0.000004709 -0.000000161 0.000000790 -0.000000796 0.000001232 0.000001867 0.000004587 -0.000001526 -0.000002413 -0.000004626 -0.000002726 -0.000003138 0.000001002 -0.000001237 -0.000000829 -0.000001105 0.000000460 -0.000000936 -0.000001785 -0.000002592 -0.000000758 -0.000000357 -0.000000424 -0.000000016 -0.000001425 -0.000000478 0.000001125 -0.000000678 -0.000000832 0.000000034 -0.000001719 -0.000002014 -0.000001453 -0.000000628 -0.000000525 -0.000000577 -0.000001750 -0.000000739 0.000000894 -0.000000397 0.000000829 0.000001621 0.000001017 -0.000000595 0.000004405 -0.000001382 0.000000201 0.000000376 -0.000003413 0.000001060 -0.000000753 0.000001793 -0.000000073 0.000001097 0.000000848 -0.000000088 -0.000000691 0.000002931 -0.000000131 0.000000171 0.000001518 0.000000276 224.1765999999999 AuxInfo=1/0/N:11,12,10,8,9,17,18,15,16,5,13,14,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:36NNN2N2CC3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4s6;s1;s2;s5;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000170512 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:11,12,10,8,9,17,18,15,16,5,13,14,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:36NNN2N2CC3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4s6;s1;s2;s5;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4204.inp" -scrdir="/scratch/" chk=000170512-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 000170512 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 14 14 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 14.0030740 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 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 2 2 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| 0.000134 0.000038 0.101183 0.028758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.3182494736 216 504 216 65 65 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 0 224.1765999999999 AuxInfo=1/0/N:11,12,10,8,9,17,18,15,16,5,13,14,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:36NNN2N2CC3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4s6;s1;s2;s5;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313132 0.000000 2.438132 3.576530 0.000000 3.572664 2.440709 2.951587 0.000000 1.487904 1.488480 3.664830 3.664766 0.000000 1.384199 2.302770 1.329465 2.464191 2.369658 0.000000 2.300959 1.386940 2.466265 1.328200 2.370346 1.460760 0.000000 1.467591 3.741241 3.033762 4.929822 2.612960 2.521887 3.719781 0.000000 3.739156 1.466254 4.934117 3.039278 2.611438 3.720861 2.524169 5.117415 0.000000 2.534047 2.527378 4.740330 4.744483 1.542924 3.526641 3.529025 3.235529 3.226127 0.000000 2.518390 4.654846 3.566726 5.688004 3.591314 3.327885 4.559359 1.545138 6.025816 3.667906 0.000000 4.460190 2.519229 5.750796 3.960458 3.286997 4.567104 3.502135 5.692596 1.545812 4.077111 6.849213 0.000000 3.642529 4.080643 1.415357 2.507246 4.612054 2.300207 2.722892 4.430040 5.206355 5.722097 4.922328 6.041851 0.000000 4.077495 3.645872 2.508185 1.415052 4.612420 2.722335 2.300460 5.201657 4.435891 5.723755 5.821159 5.287705 1.452045 0.000000 4.865034 5.501339 2.441655 3.786122 5.966465 3.607472 4.142615 5.395265 6.610500 7.040411 5.708290 7.410845 1.421157 2.477830 0.000000 5.498158 4.868299 3.786815 2.442058 5.966975 4.142042 3.607568 6.605333 5.401991 7.043294 7.173407 6.182191 2.477815 1.421131 2.837348 0.000000 6.088760 6.356726 3.734641 4.260250 7.046126 4.755754 4.969957 6.745424 7.271665 8.128799 7.070734 8.051027 2.455556 2.845575 1.405233 2.452508 0.000000 6.353269 6.092056 4.260356 3.734793 7.046256 4.969394 4.755933 7.265387 6.752169 8.130003 7.711323 7.512468 2.845400 2.455481 2.452268 1.405301 1.423664 0.000000 2.137198 2.148258 4.308736 4.308544 1.116911 3.083120 3.084369 2.911121 2.923148 2.173975 4.141734 3.039520 5.269657 5.270296 6.595844 6.596546 7.676884 7.677073 0.000000 2.087950 4.303017 2.788998 5.077163 3.381424 2.682086 4.013633 1.106609 5.702194 4.257138 2.174097 6.151102 4.156734 5.112661 4.936052 6.455680 6.306468 6.961043 3.535427 0.000000 2.096988 4.046344 4.042849 5.620616 2.685216 3.363315 4.343262 1.106923 5.262579 3.137700 2.196040 5.623821 5.407021 6.061556 6.418601 7.474232 7.751587 8.212442 2.617292 1.786933 0.000000 4.343616 2.062241 5.028668 2.576371 3.464811 3.981890 2.574509 5.792847 1.104286 4.102261 6.624991 2.183926 5.000279 3.978715 6.341098 4.720822 6.809489 6.113507 3.901294 6.291999 6.092982 0.000000 4.164607 2.113714 5.615975 3.892861 2.876185 4.360914 3.302785 5.450626 1.107558 2.919066 6.176561 2.190867 5.985134 5.268992 7.390887 6.235264 8.085000 7.580584 3.255415 6.197003 5.509093 1.784196 0.000000 2.801046 2.765872 4.616624 4.604986 2.186974 3.521791 3.513142 3.555288 3.499114 1.102910 3.611437 4.658881 5.502176 5.496982 6.768987 6.761248 7.810593 7.807211 3.096810 4.578269 3.735376 4.148421 3.111267 0.000000 2.810243 3.473084 5.138066 5.639039 2.185438 4.042457 4.360162 2.977823 4.253675 1.104590 3.257432 4.922558 6.288089 6.495860 7.527564 7.864969 8.716752 8.864918 2.514714 4.053962 2.624412 5.171776 3.962526 1.798045 0.000000 3.480987 2.834923 5.654929 5.182119 2.189250 4.377283 4.077060 4.248032 3.004951 1.104975 4.752498 3.699377 6.523083 6.326932 7.890199 7.571873 8.897298 8.757360 2.499621 5.234049 4.005703 3.954041 2.414739 1.798255 1.783267 0.000000 2.819517 4.600732 4.234795 5.910085 3.493865 3.754055 4.743130 2.203715 5.842193 3.107300 1.104280 6.762570 5.516465 6.228046 6.412795 7.580275 7.719080 8.232918 4.134274 3.104355 2.562560 6.484494 5.795221 2.921203 2.611589 4.144095 0.000000 2.778057 4.790185 3.027238 5.356521 4.020170 3.119597 4.403559 2.181657 6.203142 4.218380 1.103097 7.162995 4.265877 5.272684 4.903839 6.543593 6.241487 6.955171 4.731314 2.510829 3.104217 6.633844 6.421488 3.935532 4.037455 5.321886 1.792474 0.000000 3.461578 5.673892 4.370571 6.705181 4.518934 4.288224 5.584243 2.188268 7.036722 4.554525 1.105702 7.757685 5.735219 6.753726 6.364788 8.085130 7.753745 8.520152 4.903163 2.503922 2.537419 7.678595 7.183665 4.582710 3.950396 5.595374 1.792626 1.790243 0.000000 4.521266 2.786941 5.456934 3.667131 3.631825 4.421078 3.388094 5.736459 2.191654 4.728194 7.010213 1.103661 5.622726 4.857269 6.917711 5.671970 7.491278 6.946060 3.322483 6.000191 5.745792 2.527214 3.107572 5.300864 5.526924 4.546981 7.093774 7.252861 7.889670 0.000000 5.520471 3.459376 6.754866 4.680915 4.290574 5.588254 4.416111 6.765418 2.185660 4.874031 7.873808 1.105160 6.934686 6.035850 8.285695 6.772452 8.813737 8.139202 4.061844 7.251999 6.669900 2.521223 2.519489 5.395340 5.742518 4.310717 7.715163 8.180273 8.795833 1.789697 0.000000 4.349749 2.836333 6.008457 4.702372 3.075309 4.771174 3.981623 5.385429 2.211099 3.754527 6.589391 1.105851 6.524075 5.974291 7.900736 6.999145 8.679031 8.281485 2.516270 5.892344 5.110731 3.116032 2.566340 4.550005 4.416217 3.303984 6.474216 7.064796 7.406837 1.792210 1.785035 0.000000 5.017958 6.069575 2.627254 4.662331 6.291927 3.940731 4.782757 5.246584 7.301997 7.313750 5.415432 8.084151 2.160583 3.459337 1.094974 3.932082 2.187787 3.455742 6.889233 4.662876 6.285320 7.154904 8.042362 7.058954 7.652834 8.249665 6.229654 4.570015 5.909961 7.611557 9.023246 8.458415 0.000000 6.066773 5.021195 4.663302 2.628352 6.292985 4.782254 3.940811 7.297619 5.253852 7.318814 7.922365 5.980757 3.459387 2.160669 3.932071 1.094959 3.455901 2.187818 6.890674 7.239705 8.092590 4.409257 6.065065 7.045890 8.232200 7.703229 8.231136 7.358001 8.886446 5.491342 6.407346 6.910145 5.026621 0.000000 7.023286 7.429233 4.610765 5.355846 8.058794 5.730111 6.042594 7.550385 8.365858 9.126091 7.785575 9.128957 3.446828 3.941278 2.170573 3.442338 1.095729 2.186802 8.678061 7.030516 8.572725 7.901741 9.174811 8.788329 9.663875 9.929857 8.485729 6.903525 8.375127 8.541994 9.893304 9.743192 2.525692 4.361682 0.000000 7.425778 7.026478 5.355973 4.611033 8.059003 6.041997 5.730163 8.359533 7.557380 9.127988 8.794774 8.278085 3.941128 3.446685 3.442183 2.170473 2.186845 1.095753 8.678368 8.048272 9.300127 6.822333 8.379370 8.783015 9.899180 9.707545 9.300099 8.018817 9.601175 7.684817 8.813091 9.111279 4.361649 2.525458 2.515725 0.000000 C14H18N4 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 0 224.1765999999999 AuxInfo=1/0/N:11,12,10,8,9,17,18,15,16,5,13,14,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:36NNN2N2CC3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4s6;s1;s2;s5;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6443887 0.3101861 0.2207160 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= 9473 LenP2D= 30921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.39D-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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.941030253466 -761.915952935758 0.025077317708 -762.171012091049 -0.255059155291 -762.135078340184 0.035933750865 -762.267145153616 -0.132066813432 -762.283373130997 -0.016227977380 -762.285289416036 -0.001916285039 -762.285467435350 -0.000178019314 -762.285476008595 -0.000008573245 -762.285427099310 0.000048909285 -762.285426825798 0.000000273511 -762.285427533053 -0.000000707254 -762.285427908063 -0.000000375010 -762.285427956163 -0.000000048100 -762.285427956734 -0.000000000571 -762.285427956964 -0.000000000230 -762.285427957026 -0.000000000062 -762.285427957014 0.000000000012 -762.285427957 18 7.584800949373e+02 -4.384383334416e+03 1.557299562048e+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=279754423. 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= 9.82D-15 1.00D-09 XBig12= 9.83D+02 2.58D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 3.12D+02 3.00D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 9.37D-01 1.10D-01. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 4.17D-04 2.40D-03. 65 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 3.84D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 3.84D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.08D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.778 0.478 181.733 1.919 8.942 101.414 627.330 1.551 331.440 10.028 33.937 164.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2708.500S Wed Sep 6 11:27:09 2017 -14.03539 -14.03533 -13.98591 -13.98589 -9.99808 -9.97048 -9.96962 -9.94308 -9.94135 -9.92469 -9.92429 -9.90845 -9.89699 -9.88992 -9.88973 -9.88944 -9.88613 -9.88611 -0.94107 -0.86630 -0.85820 -0.80278 -0.75249 -0.71965 -0.70893 -0.68074 -0.65646 -0.64909 -0.61211 -0.59450 -0.58014 -0.55052 -0.52856 -0.51467 -0.50162 -0.48570 -0.45510 -0.44208 -0.42915 -0.42075 -0.41179 -0.40367 -0.39665 -0.38812 -0.37854 -0.37624 -0.36627 -0.36328 -0.35895 -0.35219 -0.34809 -0.33821 -0.33044 -0.31399 -0.31291 -0.30507 -0.30412 -0.29928 -0.29457 -0.24013 -0.23526 -0.23110 -0.18884 -0.18499 -0.16221 -0.05676 -0.02255 -0.00597 0.05906 0.06591 0.06799 0.06982 0.08828 0.09338 0.10069 0.10516 0.11083 0.11660 0.13009 0.13344 0.13810 0.14409 0.14551 0.14958 0.15082 0.15489 0.15975 0.16375 0.16752 0.17196 0.17832 0.18092 0.18873 0.19914 0.20185 0.21480 0.22292 0.22682 0.22934 0.23455 0.24339 0.24620 0.25938 0.26201 0.27100 0.27339 0.27815 0.28639 0.29334 0.29450 0.29865 0.32054 0.32460 0.33133 0.33538 0.34129 0.35150 0.35372 0.36169 0.36541 0.36943 0.37747 0.38658 0.39126 0.39801 0.39921 0.40633 0.40852 0.41302 0.42346 0.42843 0.44011 0.45074 0.45410 0.47109 0.47814 0.48373 0.49447 0.50665 0.53367 0.54215 0.55320 0.57100 0.57223 0.58610 0.62753 0.63862 0.63918 0.64824 0.65311 0.68867 0.69467 0.71852 0.72232 0.74481 0.75473 0.76946 0.78847 0.83757 0.86354 0.88135 0.89408 0.90635 0.91947 0.93483 0.94299 0.95210 0.96027 1.00233 1.00765 1.01431 1.02793 1.04333 1.04714 1.06752 1.07228 1.07726 1.08441 1.08922 1.09789 1.10760 1.12113 1.13735 1.14758 1.16038 1.19879 1.21725 1.22234 1.24351 1.29607 1.30702 1.33847 1.35193 1.47767 1.49326 1.53737 1.54976 1.63016 22.31107 22.42090 22.49803 22.52335 22.53378 22.57024 22.59678 22.60148 22.61767 22.63457 22.66387 22.67181 22.69020 22.79012 31.51376 31.57479 31.58507 31.61398 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 N N 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 -0.189619 -0.206489 -0.025771 -0.036225 -0.042463 0.029023 0.042638 -0.365023 -0.371477 -0.671335 -0.668599 -0.670222 0.113905 0.120887 -0.359900 -0.360330 -0.238675 -0.238816 0.223467 0.247973 0.202233 0.263440 0.210396 0.238371 0.224362 0.221267 0.216001 0.259068 0.214004 0.240916 0.223830 0.208637 0.248989 0.248969 0.223320 0.223247 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 N N N N C C C C C C C C C C C C C C -0.189619 -0.206489 -0.025771 -0.036225 0.181004 0.029023 0.042638 0.085183 0.102360 0.012665 0.020474 0.003160 0.113905 0.120887 -0.110911 -0.111360 -0.015355 -0.015569 0.00000 2.19703501e+00 -4.17195702e-03 1.13819159e-01 3.05777569e+02 4.78178116e-01 1.81732518e+02 1.91854569e+00 8.94204936e+00 1.01414264e+02 -25.0321 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