Gaussian 09 GINC-KIMIK2068 CBGUSER 000278377 EM64L-G09RevD.01 25-Mar-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 290.1701999999998 0 1 AuxInfo=1/0/N:19,20,22,15,16,14,21,11,12,13,18,10,17,7,9,5,6,8,4,3,1,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,16.2,18.2,19.1,20.1/rA:39OOO1O1N2NN2N2NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s5s10;s5;s6s7s12;s7s11;s1;s2;s6s8s9;s3s8s12;s15;s16;s4s9;s21;s10;s14;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9036.inp" -scrdir="/scratch/" chk=000278377.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278377 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 16 16 19 19 19 20 20 20 21 22 22 22 10 15 10 16 18 21 11 12 13 17 25 13 14 17 18 17 21 36 11 23 14 13 18 24 19 26 27 20 28 29 30 31 32 33 34 35 22 37 38 39 1.4161 1.4651 1.4246 1.4622 1.2002 1.2147 1.3438 1.359 1.4059 1.4165 1.0419 1.3801 1.3428 1.3189 1.4343 1.4242 1.4244 1.0345 1.531 1.1116 1.4297 1.4249 1.5075 1.1022 1.5158 1.102 1.1047 1.516 1.1068 1.1028 1.0962 1.1009 1.0959 1.0961 1.0976 1.0991 1.4925 1.1061 1.1014 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 13 13 17 13 17 17 17 21 1 1 1 2 2 11 5 5 10 5 5 13 6 6 7 7 7 11 1 1 1 19 19 26 2 2 2 20 20 28 6 6 8 3 3 8 15 15 15 30 30 31 16 16 16 33 33 34 4 4 9 21 21 21 37 37 38 1 2 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 16 12 17 25 25 14 18 21 36 36 2 11 23 11 23 23 10 14 14 13 18 18 7 12 12 11 24 24 19 26 27 26 27 27 20 28 29 28 29 29 8 9 9 8 12 12 30 31 32 31 32 32 33 34 35 34 35 35 9 22 22 37 38 39 38 39 39 116.4373 115.4966 117.8341 117.0205 120.1799 122.7993 116.6061 123.3575 126.0662 113.7503 120.1836 106.1475 110.6202 104.8041 109.4815 113.6458 111.8906 116.6258 121.7244 121.6415 120.5159 119.0136 120.4705 117.458 120.8435 121.6976 121.6069 117.7253 120.6636 103.8773 109.7736 106.1975 113.7796 113.2254 109.5389 103.5303 108.0135 108.6406 112.8554 112.9221 110.4652 124.5728 118.3845 117.0427 120.1223 126.1426 113.7349 111.2508 110.6207 112.3492 107.683 108.0025 106.7083 111.1909 111.4844 110.9721 108.2912 107.93 106.7882 120.3161 125.6094 114.0745 110.0985 112.8178 112.8123 106.6151 106.6107 107.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 10 16 16 16 10 10 10 12 12 11 11 17 17 25 25 13 13 25 25 14 14 13 13 18 18 17 17 21 21 36 36 17 17 36 36 1 1 2 2 23 23 5 5 10 10 5 5 18 18 5 5 13 13 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 10 10 10 15 15 15 10 10 10 16 16 16 11 11 12 12 13 13 13 13 17 17 17 17 13 13 14 14 17 17 18 18 17 17 17 17 21 21 21 21 11 11 11 11 11 11 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 2 11 23 19 26 27 1 11 23 20 28 29 10 14 13 18 7 12 7 12 8 9 8 9 6 12 11 24 6 9 3 12 6 8 6 8 4 22 4 22 5 14 5 14 5 14 7 24 7 24 6 7 6 7 3 8 3 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 -28.861 89.8185 -149.4191 -160.4261 -38.4083 79.9198 -147.58 92.9923 -32.9246 175.172 -64.938 54.9104 179.786 -1.2447 0.3214 -179.5927 179.4542 -0.1981 -0.351 179.9967 0.0722 -179.9314 179.8718 -0.1318 179.6714 -0.6795 -0.2384 179.0199 0.0371 -179.9594 179.8667 -0.0193 0.0023 179.999 179.9861 -0.0171 -0.0438 179.9604 179.9733 -0.0225 175.0332 -3.937 -68.3319 112.6978 58.5837 -120.3866 1.254 -177.9827 -179.8282 0.935 -179.6931 0.6695 0.2198 -179.4176 -0.0702 179.8077 -179.9844 -0.1065 -164.601 -44.9604 74.1721 76.0805 -164.2789 -45.1464 -49.849 69.7916 -171.0758 177.0824 -61.9645 56.9361 60.5568 -178.4901 -59.5895 -65.6144 55.3387 174.2393 0.0061 -118.9596 118.9626 -179.9983 61.0359 -61.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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= 11313 LenP2D= 35358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00323 0.00554 0.00798 0.00810 0.00865 0.00968 0.01128 0.01242 0.01289 0.01370 0.01372 0.01461 0.01511 0.01634 0.01675 0.01733 0.01779 0.02021 0.02059 0.02245 0.02704 0.04930 0.05445 0.05509 0.05535 0.05675 0.05708 0.05716 0.05753 0.05806 0.05893 0.06805 0.07381 0.07549 0.08111 0.10060 0.11006 0.11042 0.13432 0.13465 0.13836 0.15759 0.15951 0.16000 0.16004 0.16006 0.16009 0.16014 0.16034 0.16078 0.16131 0.16812 0.20105 0.21154 0.21949 0.22137 0.22617 0.23349 0.23570 0.23866 0.24383 0.24996 0.24998 0.25070 0.25082 0.25336 0.25711 0.26385 0.29999 0.30581 0.30784 0.30965 0.31420 0.32430 0.32965 0.33012 0.33195 0.33298 0.33364 0.33424 0.33532 0.33549 0.33557 0.33657 0.33815 0.33996 0.34115 0.34173 0.34277 0.36010 0.36566 0.37269 0.37833 0.38778 0.40061 0.40896 0.41475 0.41976 0.42134 0.43709 0.44031 0.46698 0.48751 0.50523 0.54929 0.55526 0.59683 0.64518 0.87384 1.01188 RFO step: Lambda=-5.09036934D-07. 1 2 3 0.00147850 0.00000107 0.00000000 0.00000071 0.00000015 0.00000015 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 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 2.73562 2.81315 2.74569 2.80983 2.37467 2.40025 2.57287 2.57448 2.63316 2.61423 1.96266 2.57924 2.56941 2.50202 2.69918 2.66823 2.64712 1.93619 2.90482 2.09861 2.69521 2.70522 2.85346 2.06481 2.88539 2.09881 2.08588 2.88500 2.08871 2.10138 2.08884 2.08552 2.08698 2.08874 2.08607 2.08520 2.86773 2.07648 2.08866 2.08874 2.00455 2.00855 2.06033 2.06927 2.13857 2.07534 2.02131 2.10177 2.22708 1.95797 2.09813 1.92189 1.94937 1.82878 1.92654 1.92960 1.90556 2.03109 2.11135 2.13981 2.09179 2.09579 2.09560 2.05589 2.08075 2.14651 2.13376 2.04652 2.10288 1.85848 1.92043 1.89420 1.94762 1.95717 1.88539 1.86540 1.89927 1.89733 1.95008 1.94208 1.90815 2.20551 2.04488 2.03279 2.11991 2.15062 2.01266 1.92178 1.92610 1.94172 1.89256 1.89264 1.88783 1.91868 1.93672 1.92608 1.89645 1.89003 1.89490 2.12483 2.15294 2.00542 1.89984 1.93775 1.93817 1.90184 1.90160 1.88403 -0.75679 1.39024 -2.83213 -3.04793 -0.93457 1.12503 -2.47382 1.64902 -0.46123 3.01883 -1.15583 0.92089 -3.13224 -0.03588 -0.00656 3.13067 3.13086 -0.00191 -0.01490 3.13552 -0.01521 3.12711 3.13039 -0.01047 3.13084 -0.01994 -0.02383 3.10960 -0.00012 3.14075 -3.11335 0.02910 0.00128 -3.13966 -3.14083 0.00142 0.00415 -3.13847 -3.13690 0.00367 -3.00265 0.18497 -0.85827 2.32935 1.26626 -1.82930 0.05375 -3.07942 -3.13594 0.01407 -3.11443 0.03648 0.03153 -3.10075 -0.03925 3.10147 3.09797 -0.04450 -3.10670 -1.01800 1.07766 1.08061 -3.11387 -1.01821 -1.03734 1.05137 -3.13616 3.13946 -1.04540 1.05585 1.06361 -3.12125 -1.02000 -1.07472 1.02361 3.12486 -0.00103 -2.09450 2.09241 -3.14158 1.04813 -1.04815 -0.00005 -0.00004 0.00013 0.00003 -0.00005 -0.00008 0.00007 -0.00004 0.00007 -0.00001 0.00010 -0.00005 0.00001 0.00014 -0.00009 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 0.00002 -0.00001 -0.00001 0.00015 0.00013 0.00003 -0.00005 0.00009 -0.00003 0.00002 -0.00002 -0.00013 0.00001 0.00012 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00005 0.00007 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00006 -0.00006 0.00012 -0.00004 0.00008 0.00005 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 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0.00033 -0.00079 -0.00067 -0.00096 2.73549 2.81304 2.74602 2.80989 2.37476 2.40029 2.57301 2.57439 2.63333 2.61419 1.96296 2.57912 2.56944 2.50228 2.69885 2.66832 2.64685 1.93623 2.90473 2.09860 2.69505 2.70532 2.85339 2.06482 2.88521 2.09879 2.08588 2.88491 2.08869 2.10135 2.08879 2.08555 2.08689 2.08873 2.08603 2.08518 2.86756 2.07651 2.08863 2.08871 2.00484 2.00879 2.06041 2.06915 2.13908 2.07495 2.02135 2.10160 2.22672 1.95790 2.09856 1.92175 1.94942 1.82854 1.92665 1.92945 1.90591 2.03116 2.11129 2.13976 2.09170 2.09585 2.09562 2.05593 2.08070 2.14652 2.13376 2.04655 2.10285 1.85832 1.92040 1.89412 1.94781 1.95716 1.88546 1.86532 1.89918 1.89729 1.95014 1.94210 1.90827 2.20570 2.04499 2.03250 2.11993 2.15041 2.01285 1.92190 1.92598 1.94187 1.89243 1.89268 1.88775 1.91894 1.93677 1.92611 1.89639 1.88985 1.89480 2.12468 2.15257 2.00593 1.89949 1.93812 1.93844 1.90175 1.90151 1.88392 -0.75794 1.38917 -2.83290 -3.04757 -0.93409 1.12554 -2.47409 1.64871 -0.46196 3.01786 -1.15681 0.91998 -3.13149 -0.03600 -0.00635 3.13117 3.13061 -0.00202 -0.01493 3.13562 -0.01472 3.12751 3.13067 -0.01028 3.13130 -0.01961 -0.02406 3.10969 -0.00003 3.14093 -3.11493 0.02817 0.00125 -3.13977 -3.14044 0.00173 0.00365 -3.13770 -3.13785 0.00399 -3.00293 0.18559 -0.85862 2.32991 1.26604 -1.82862 0.05389 -3.07961 -3.13674 0.01295 -3.11490 0.03614 0.03077 -3.10137 -0.03762 3.10244 3.09989 -0.04324 -3.10607 -1.01753 1.07806 1.08126 -3.11338 -1.01780 -1.03691 1.05163 -3.13597 3.13932 -1.04542 1.05576 1.06358 -3.12116 -1.01998 -1.07495 1.02349 3.12467 -0.00052 -2.09388 2.09273 3.14082 1.04746 -1.04911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000038 0.007265 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.063364e-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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 16 16 19 19 19 20 20 20 21 22 22 22 10 15 10 16 18 21 11 12 13 17 25 13 14 17 18 17 21 36 11 23 14 13 18 24 19 26 27 20 28 29 30 31 32 33 34 35 22 37 38 39 1.4476 1.4887 1.453 1.4869 1.2566 1.2702 1.3615 1.3624 1.3934 1.3834 1.0386 1.3649 1.3597 1.324 1.4283 1.412 1.4008 1.0246 1.5372 1.1105 1.4262 1.4315 1.51 1.0927 1.5269 1.1106 1.1038 1.5267 1.1053 1.112 1.1054 1.1036 1.1044 1.1053 1.1039 1.1034 1.5175 1.0988 1.1053 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 10 10 11 13 13 17 13 17 17 17 21 1 1 1 2 2 11 5 5 10 5 5 13 6 6 7 7 7 11 1 1 1 19 19 26 2 2 2 20 20 28 6 6 8 3 3 8 15 15 15 30 30 31 16 16 16 33 33 34 4 4 9 21 21 21 37 37 38 1 2 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 16 12 17 25 25 14 18 21 36 36 2 11 23 11 23 23 10 14 14 13 18 18 7 12 12 11 24 24 19 26 27 26 27 27 20 28 29 28 29 29 8 9 9 8 12 12 30 31 32 31 32 32 33 34 35 34 35 35 9 22 22 37 38 39 38 39 39 114.8521 115.0814 118.0483 118.5607 122.5309 118.908 115.8123 120.4228 127.6025 112.1835 120.214 110.1162 111.6908 104.7816 110.3825 110.5581 109.1805 116.373 120.9714 122.6022 119.8505 120.08 120.0691 117.794 119.2182 122.9857 122.2552 117.2567 120.4864 106.483 110.0322 108.5298 111.5904 112.1376 108.0249 106.8796 108.8202 108.7093 111.7312 111.273 109.3288 126.3667 117.1629 116.4704 121.4618 123.2214 115.3167 110.1099 110.3574 111.2521 108.4358 108.44 108.1648 109.9324 110.966 110.3563 108.6586 108.291 108.5697 121.7438 123.3542 114.902 108.8528 111.0249 111.0489 108.9677 108.9539 107.9468 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 15 15 15 10 10 10 16 16 16 10 10 10 12 12 11 11 17 17 25 25 13 13 25 25 14 14 13 13 18 18 17 17 21 21 36 36 17 17 36 36 1 1 2 2 23 23 5 5 10 10 5 5 18 18 5 5 13 13 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 10 10 10 15 15 15 10 10 10 16 16 16 11 11 12 12 13 13 13 13 17 17 17 17 13 13 14 14 17 17 18 18 17 17 17 17 21 21 21 21 11 11 11 11 11 11 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 2 11 23 19 26 27 1 11 23 20 28 29 10 14 13 18 7 12 7 12 8 9 8 9 6 12 11 24 6 9 3 12 6 8 6 8 4 22 4 22 5 14 5 14 5 14 7 24 7 24 6 7 6 7 3 8 3 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 39 37 38 -43.3606 79.6548 -162.2693 -174.6334 -53.5468 64.4597 -141.7393 94.482 -26.4268 172.966 -66.224 52.7633 -179.4643 -2.0555 -0.376 179.374 179.3848 -0.1094 -0.8538 179.652 -0.8717 179.1701 179.3581 -0.6001 179.3837 -1.1426 -1.3652 178.1671 -0.0067 179.9518 -178.3817 1.6673 0.0732 -179.8893 -179.9561 0.0815 0.2376 -179.8209 -179.731 0.2104 -172.0393 10.5981 -49.1755 133.4619 72.5516 -104.811 3.0796 -176.4379 -179.6763 0.8062 -178.4434 2.09 1.8065 -177.66 -2.2489 177.7011 177.5005 -2.5495 -178.001 -58.3269 61.7454 61.9143 -178.4116 -58.3393 -59.4352 60.239 -179.6887 179.8777 -59.897 60.4958 60.9401 -178.8347 -58.4418 -61.5767 58.6485 179.0414 -0.0589 -120.006 119.886 180.0007 60.0536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1701999999998 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8.055211 0.000000 4.622877 2.674758 6.524561 11.240911 5.152076 8.648922 7.399920 8.321675 10.340290 4.010358 5.088657 6.385863 7.391646 6.335528 4.687547 2.180687 8.980050 6.960736 5.915021 1.103901 11.349525 12.715515 4.253496 6.634364 9.458527 5.086560 3.825115 3.109060 2.535946 6.301070 5.884030 6.777469 1.794725 0.000000 4.990222 2.670399 5.233142 10.091697 4.338648 7.556881 6.702539 6.986541 9.013455 4.075363 4.635591 5.353369 6.441468 5.889197 4.946293 2.172632 7.717473 5.705070 6.376689 1.103441 10.077130 11.368205 4.535348 6.426999 8.415389 4.950309 4.233703 2.528616 3.105187 6.698468 6.641223 7.124008 1.790210 1.792206 0.000000 9.317261 8.714371 4.627222 3.247126 5.998082 3.264543 5.606532 2.400656 1.024589 8.365527 6.901471 4.656967 4.417881 6.725520 9.639625 8.876874 2.033690 3.828605 10.730633 9.703977 2.111048 2.602142 8.705875 7.677653 3.560158 8.790933 10.115614 7.940393 9.550488 11.182228 11.569602 10.444189 10.036562 10.645002 9.238653 0.000000 11.185058 11.208483 8.046713 2.571044 8.599212 4.977029 6.996534 5.703271 3.376643 10.608505 9.072273 7.272159 6.362332 8.347599 11.337886 11.721965 4.649024 7.009813 12.064717 12.641713 2.141963 1.098824 11.045276 8.991107 4.390489 10.397462 12.030333 10.932229 12.372313 12.389388 13.003382 11.519991 13.159275 13.450627 12.149527 3.667342 0.000000 11.112977 10.761019 7.163031 3.179548 8.174837 4.849446 7.092449 4.892895 2.763976 10.373382 8.857600 6.828299 6.200941 8.373230 11.219335 11.135200 4.122366 6.275940 12.125466 11.902816 2.174415 1.105271 10.846345 9.163552 4.584408 10.251641 11.772234 10.284749 11.872158 12.422790 13.072483 11.731124 12.337867 12.774161 11.326144 2.651559 1.794031 0.000000 11.175324 10.961298 7.155786 3.179227 8.197346 4.853176 7.098521 4.893446 2.764369 10.403851 8.883768 6.841309 6.210091 8.385828 11.502637 11.256421 4.124300 6.277074 12.385816 12.191410 2.174747 1.105312 10.711336 9.167986 4.585099 10.629252 12.131659 10.358988 11.857437 12.821427 13.256239 11.910029 12.575954 13.089012 11.758499 2.649701 1.793910 1.787795 0.000000 0.5148009 0.1303227 0.1073915 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= 240 240 240 241 241 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 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= 11276 LenP2D= 35173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.07D-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= 237 237 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1078.41361847266 -1077.66951267691 0.744105795747 -1078.50466930614 -0.835156629231 -1078.81106936483 -0.306400058685 -1078.83144544252 -0.020376077700 -1078.87418904815 -0.042743605630 -1078.87576873891 -0.001579690755 -1078.87601466494 -0.000245926028 -1078.87607145750 -0.000056792565 -1078.87608156451 -0.000010107010 -1078.87620191128 -0.000120346771 -1078.87619098596 0.000010925327 -1078.87620615257 -0.000015166619 -1078.87620606333 0.000000089245 -1078.87620631175 -0.000000248421 -1078.87620633197 -0.000000020218 -1078.87620633241 -0.000000000442 -1078.87620633242 -0.000000000013 -1078.87620633244 -0.000000000014 -1078.87620633 19 1.074730719741e+03 -6.086534445990e+03 2.149968454358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34610433e+00 1.03759269e+00 -4.31344005e-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 37 38 39 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003094165 -0.008175965 -0.022780179 0.001931020 -0.000168271 0.010455634 0.027180265 -0.054274541 0.056646919 0.033995149 0.041393492 -0.051114539 -0.002842959 -0.004491253 0.004861445 0.001719873 -0.007096725 0.007166742 -0.018520684 0.001807839 0.002245016 -0.009431923 0.002486690 -0.001277797 0.001943346 0.000057996 -0.000352531 -0.005349350 0.000796403 -0.009425566 0.010557272 -0.000021187 -0.008324537 -0.005820003 -0.002128308 0.004334468 -0.001045827 0.006147284 -0.006998998 0.010035618 -0.000397968 -0.001057553 0.004567120 -0.002194737 -0.002238807 -0.004795226 0.006149905 0.005035637 0.003841789 0.007000087 -0.008474239 -0.027564578 0.053111424 -0.055283028 0.005505261 0.005197759 -0.003988010 0.001985267 -0.000916328 0.008304700 -0.017040904 -0.043568003 0.050961714 -0.021263761 0.007464688 -0.005088302 -0.004651599 -0.000711175 0.005539102 -0.004642850 -0.003849853 0.003810832 -0.002467443 -0.006267828 0.007262776 0.001145132 0.005348058 0.001618496 -0.000006389 0.006978190 0.000548169 0.001898126 -0.003636540 0.002763680 0.001401865 -0.005278573 0.001202791 0.002692959 0.005716259 0.000936047 0.002232344 -0.002439581 0.001166996 -0.005754798 0.001467389 -0.001580587 0.000190221 -0.003545252 0.005049164 0.004257615 -0.000909021 -0.002311436 -0.003873154 0.001502939 -0.000233879 0.007374570 0.003438082 -0.004920557 0.004025031 -0.001516682 0.001079799 0.001967287 -0.000643381 0.003675555 0.001530154 -0.003833311 0.000784859 0.056646919 0.015260966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.89625870819 -1078.89633438463 -0.000075676438 -1078.89633362052 0.000000764109 -1078.89638963077 -0.000056010246 -1078.89638988475 -0.000000253985 -1078.89638935648 0.000000528269 -1078.89639236453 -0.000003008045 -1078.89639247872 -0.000000114191 -1078.89639248176 -0.000000003045 -1078.89639248212 -0.000000000357 -1078.89639248215 -0.000000000026 -1078.89639248218 -0.000000000031 -1078.89639248 12 1.074085329205e+03 -6.062747810645e+03 2.138401878452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.789651 -18.770718 -18.764206 -18.744957 -14.085962 -14.078821 -14.043139 -14.036464 -14.014314 -10.057905 -10.057743 -10.019053 -10.012373 -10.008385 -9.977222 -9.970126 -9.969117 -9.941571 -9.937365 -9.935353 -9.887396 -9.879869 -1.008457 -0.973841 -0.967672 -0.945909 -0.930759 -0.909141 -0.889257 -0.861853 -0.837854 -0.750574 -0.719974 -0.697841 -0.675303 -0.656684 -0.651057 -0.623528 -0.595576 -0.581700 -0.558383 -0.552419 -0.534860 -0.528065 -0.506655 -0.490004 -0.476710 -0.465531 -0.460588 -0.453070 -0.448885 -0.440232 -0.433328 -0.408578 -0.406557 -0.399252 -0.395841 -0.392841 -0.388211 -0.366110 -0.360674 -0.356527 -0.349445 -0.345693 -0.333243 -0.331431 -0.316516 -0.314758 -0.308746 -0.302087 -0.285498 -0.271538 -0.270737 -0.260201 -0.258504 -0.249615 -0.233757 -0.231800 -0.217246 -0.208334 -0.202795 -0.122510 -0.096929 -0.078093 -0.041551 0.002165 0.031526 0.056501 0.067972 0.072049 0.077034 0.085405 0.091278 0.098470 0.103669 0.107050 0.111617 0.113760 0.120896 0.128125 0.133949 0.142073 0.148941 0.150513 0.152311 0.164618 0.166300 0.170948 0.172055 0.175151 0.182329 0.187062 0.189598 0.193816 0.199251 0.204053 0.206071 0.209758 0.215831 0.220735 0.227596 0.235725 0.242161 0.248303 0.257901 0.261329 0.263710 0.271269 0.277848 0.281731 0.285625 0.287830 0.291906 0.294261 0.302217 0.312515 0.317256 0.323245 0.328581 0.332190 0.337159 0.344039 0.348088 0.356062 0.360184 0.369075 0.369909 0.386956 0.395902 0.398836 0.407874 0.426560 0.431352 0.446646 0.447595 0.462013 0.473715 0.476257 0.483029 0.489788 0.503972 0.510243 0.521484 0.528123 0.546311 0.553025 0.562133 0.580623 0.597799 0.619420 0.639239 0.643943 0.654262 0.656995 0.687588 0.703792 0.717067 0.730191 0.737918 0.752318 0.762743 0.772430 0.793836 0.809430 0.815684 0.830605 0.840285 0.849705 0.867345 0.872409 0.873665 0.882089 0.891195 0.904174 0.923263 0.949897 0.954272 0.968408 0.978834 0.994295 1.008357 1.016288 1.020913 1.028266 1.050858 1.066022 1.069758 1.076616 1.084571 1.086381 1.096309 1.100675 1.109626 1.134893 1.152179 1.172534 1.194431 1.210948 1.222604 1.258404 1.263658 1.292001 1.300940 1.379987 1.400746 1.421879 1.458350 1.539243 1.616506 1.670526 1.727353 1.823749 22.304626 22.368006 22.393458 22.408820 22.499562 22.517330 22.533635 22.569120 22.576916 22.620692 22.628853 22.635653 22.641060 31.412407 31.454358 31.504485 31.526892 31.547891 41.488989 41.514135 41.563660 41.568686 29.117343 29.117287 29.117433 29.116929 22.043894 22.042809 22.045625 22.044718 22.044844 15.957881 15.958904 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1.00480 1.15509 0.41586 0.20346 0.38906 1.13238 0.85938 0.94208 0.92080 1.31309 1.12986 0.97055 0.47292 0.36674 0.17960 1.13256 0.85911 0.98046 0.85995 1.30515 0.99662 1.06003 0.41041 0.31129 0.26747 1.13251 0.85921 0.97140 0.87296 1.24919 1.05993 1.07145 0.38954 0.37753 0.29062 1.15978 0.83019 0.89171 0.77511 0.96413 0.88778 1.06189 -0.08958 0.25066 0.19641 1.15911 0.83108 0.82976 0.74000 0.98097 1.11284 1.04419 0.11413 0.37958 0.22101 1.15977 0.83026 0.88864 0.77015 0.96689 0.90304 1.04822 -0.06451 0.27964 0.21716 1.15969 0.83037 0.88064 0.73329 1.02479 0.92210 1.00291 0.12271 0.22363 0.14547 1.15916 0.83111 0.83048 0.72108 0.96812 1.11758 1.04054 0.15342 0.36748 0.20377 1.17452 0.81390 0.75427 0.58238 0.84335 0.92563 0.72308 0.09586 0.12684 0.03202 1.17443 0.81401 0.77502 0.37476 0.91663 0.78745 0.85486 -0.12000 0.21372 0.06986 1.17432 0.81402 0.76315 0.42167 0.88242 0.82886 0.88565 0.10871 0.19089 0.08934 1.17432 0.81404 0.77337 0.25274 0.84349 0.83580 0.89788 -0.09809 0.19816 0.14948 1.17442 0.81405 0.77105 0.52353 0.87886 0.77616 0.92606 0.10599 0.20314 0.19874 1.17443 0.81421 0.74629 0.60839 0.94642 0.68908 0.94122 0.16153 0.04811 0.11678 1.17445 0.81421 0.74981 0.60789 0.97720 0.79548 0.80027 0.16605 0.09616 0.03170 1.17437 0.81438 0.78199 0.17335 0.84028 0.83313 0.87366 0.01248 0.14918 0.15179 1.17451 0.81397 0.78862 0.29014 0.85873 0.78479 0.85314 0.18244 0.14788 0.12966 1.17423 0.81435 0.72651 0.68229 0.91699 0.91640 0.88312 0.21211 0.20316 0.15199 1.17423 0.81436 0.72721 0.67828 0.91849 0.91747 0.88156 0.21262 0.20766 0.14825 1.17461 0.81416 0.79892 0.24112 0.91848 0.73986 0.80053 0.02861 0.13985 0.08372 1.17416 0.81431 0.72511 0.72729 0.85339 0.94070 0.95471 0.13023 0.21386 0.24381 0.51355 0.25130 0.51059 0.20685 0.45441 0.14236 0.51647 0.28627 0.51302 0.24309 0.51069 0.22933 0.51577 0.30282 0.50772 0.28316 0.50827 0.25844 0.50962 0.27238 0.50767 0.28402 0.50929 0.26984 0.50857 0.25877 0.48214 0.15362 0.50340 0.22188 0.50268 0.24687 0.50265 0.24688 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.270733 -0.287403 -0.183043 -0.274337 0.071914 -0.412673 0.000741 -0.045609 -0.392728 -0.071849 0.139247 -0.159026 0.158802 -0.372022 -0.246462 -0.213224 0.195382 -0.023879 -0.681140 -0.680125 0.260135 -0.777587 0.235147 0.282564 0.403236 0.197264 0.243891 0.259978 0.181411 0.209114 0.233298 0.218001 0.208313 0.220869 0.232656 0.364238 0.274716 0.250450 0.250473 0.00000 -1.53561546e+00 7.88863621e-01 -6.95042358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9031 2.0051 -1.7666 4.7303 -86.4909 -131.5624 -145.4059 -1.2942 0.6911 8.9986 34.6622 -10.4094 -24.2528 -1.2942 0.6911 8.9986 -327.1819 121.3340 4.0738 17.9445 46.3280 36.9544 29.5358 54.3915 -13.0747 -41.9632 -7901.6367 -975.7282 -2047.1685 141.6993 -237.1103 97.0148 510.2787 -215.8144 528.2371 -1718.5137 -2027.2882 -537.2502 124.5290 -62.5948 21.6636 0 -1078.8963925 4.497E-9 5.677E-5 25.770479,-7.7391013,-18.0313777,-0.9621891,0.5137925,6.6902381 C01 [X(C13H17N5O4)] -1.5356155 0.7888636 -0.6950424 @ -0.000012221 0.000026458 0.000121133 0.000030535 -0.000024780 0.000078505 0.000014075 0.000070526 -0.000021053 -0.000035821 0.000021002 0.000094228 -0.000120314 0.000001632 -0.000003314 0.000010327 0.000006584 -0.000003992 -0.000038782 -0.000013109 0.000058556 0.000087156 -0.000100836 0.000142453 -0.000104388 0.000029951 0.000012312 -0.000083231 -0.000029254 -0.000201519 0.000062937 0.000092595 -0.000038761 0.000053229 -0.000030846 0.000068569 0.000090535 0.000008990 -0.000020988 0.000019642 -0.000071443 0.000017759 0.000009630 0.000042538 -0.000100268 0.000020902 -0.000019370 0.000067888 0.000035204 0.000109140 -0.000174194 -0.000114486 -0.000058866 -0.000008221 -0.000093037 -0.000006616 0.000056281 -0.000020818 -0.000055436 -0.000067506 0.000002976 -0.000116282 -0.000078688 0.000169490 0.000000003 0.000037261 0.000053986 0.000008980 -0.000019017 0.000015549 0.000021614 0.000015434 -0.000098891 0.000026062 -0.000057075 -0.000004254 -0.000023658 -0.000004606 0.000014513 -0.000012318 -0.000007785 0.000002223 0.000031111 0.000001445 0.000004031 0.000027149 -0.000001469 0.000019263 -0.000019822 -0.000019597 0.000010369 -0.000003269 -0.000007502 0.000030469 0.000000907 0.000014492 0.000012418 0.000035151 0.000029841 -0.000008989 0.000008655 0.000012598 0.000012301 -0.000002930 0.000008700 0.000043024 -0.000010155 0.000038791 -0.000001558 0.000010509 -0.000018803 -0.000055210 -0.000006147 -0.000018399 -0.000032787 0.000025580 -0.000003490 290.1701999999998 AuxInfo=1/0/N:19,20,22,15,16,14,21,11,12,13,18,10,17,7,9,5,6,8,4,3,1,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,16.2,18.2,19.1,20.1/rA:39OOO1O1N2NN2N2NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s5s10;s5;s6s7s12;s7s11;s1;s2;s6s8s9;s3s8s12;s15;s16;s4s9;s21;s10;s14;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000278377 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1701999999998 0 1 AuxInfo=1/0/N:19,20,22,15,16,14,21,11,12,13,18,10,17,7,9,5,6,8,4,3,1,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,16.2,18.2,19.1,20.1/rA:39OOO1O1N2NN2N2NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s5s10;s5;s6s7s12;s7s11;s1;s2;s6s8s9;s3s8s12;s15;s16;s4s9;s21;s10;s14;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9815.inp" -scrdir="/scratch/" chk=000278377-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278377 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000208 0.000064 0.095017 0.026700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.770957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.3642036896 254 596 254 81 81 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 0 290.1701999999998 AuxInfo=1/0/N:19,20,22,15,16,14,21,11,12,13,18,10,17,7,9,5,6,8,4,3,1,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,16.2,18.2,19.1,20.1/rA:39OOO1O1N2NN2N2NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s5s10;s5;s6s7s12;s7s11;s1;s2;s6s8s9;s3s8s12;s15;s16;s4s9;s21;s10;s14;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377708 0.000000 6.528531 5.111779 0.000000 8.655474 8.860113 6.445093 0.000000 3.703178 2.860534 2.884438 6.345320 0.000000 6.344674 6.285467 4.126130 2.672699 3.678464 0.000000 4.209172 4.785587 4.885326 4.454124 2.853267 2.361802 0.000000 7.282174 6.444224 2.343687 4.235271 3.736153 2.416383 4.201654 0.000000 8.633146 8.243169 4.670163 2.334032 5.527567 2.385557 4.747146 2.326632 0.000000 1.447627 1.452959 5.175156 8.164203 2.464935 5.645162 3.854621 6.180976 7.787028 0.000000 2.470501 2.455547 4.242718 6.639508 1.361503 4.108303 2.439831 4.817135 6.279226 1.537163 0.000000 4.802897 4.159306 2.436864 5.102686 1.362357 2.436860 2.457577 2.482898 4.165609 3.723262 2.335395 0.000000 4.983922 4.945456 3.707236 3.979737 2.418008 1.393410 1.364876 2.839077 3.661835 4.252440 2.715394 1.431538 0.000000 2.853971 3.668172 5.067811 5.812149 2.426200 3.581847 1.359670 4.995257 5.942127 2.599915 1.426246 2.736488 2.308180 0.000000 1.488655 2.761611 7.101931 8.829416 4.351813 6.664838 4.558296 7.713340 8.930914 2.474495 3.185723 5.327143 5.384720 3.346931 0.000000 3.632954 1.486899 4.715539 9.504632 3.197782 6.847256 5.702540 6.500330 8.555134 2.480638 3.324209 4.482116 5.575307 4.714120 4.217072 0.000000 7.298210 6.850536 3.533717 2.930862 4.115917 1.383393 3.620891 1.324009 1.411967 6.397257 4.904524 2.753796 2.387159 4.695308 7.652964 7.162194 0.000000 6.167617 5.133315 1.256620 5.246768 2.489613 2.869988 3.820981 1.428344 3.659589 4.951934 3.728960 1.509983 2.548620 4.245268 6.684051 5.091445 2.389231 0.000000 2.416053 4.219064 8.516526 9.529666 5.697739 7.612803 5.358672 8.947390 9.942953 3.755147 4.423176 6.579734 6.408085 4.224227 1.526885 5.623950 8.733928 8.007565 0.000000 4.684871 2.420715 5.481241 10.510197 4.403365 7.896621 6.876348 7.367005 9.457807 3.763595 4.597253 5.573098 6.693885 5.931410 4.889972 1.526678 8.110349 6.000463 6.267963 0.000000 9.213752 9.116014 5.995443 1.270155 6.469181 2.900779 5.088111 3.664519 1.400796 8.543696 7.007512 5.134389 4.293978 6.404379 9.435348 9.588344 2.523806 4.905354 10.283883 10.530314 0.000000 10.727514 10.561088 7.092549 2.456777 7.895574 4.402197 6.604028 4.760132 2.460756 10.033469 8.499924 6.542885 5.792207 7.921837 10.928810 10.971289 3.826650 6.119311 11.772458 11.861286 1.517537 0.000000 2.036969 2.116035 5.310179 8.632702 2.846922 6.097057 4.406711 6.481406 8.169968 1.110536 2.172064 4.103395 4.729250 3.212419 3.360716 2.550239 6.777922 5.211131 4.445854 3.989602 8.970480 10.444679 0.000000 2.510226 4.007711 6.139862 6.422497 3.410647 4.455658 2.098421 6.056438 6.840778 2.830995 2.193013 3.828488 3.295885 1.092650 2.929366 5.209833 5.664799 5.336986 3.453961 6.399570 7.157893 8.667894 3.421897 0.000000 6.799254 7.016413 5.160776 1.881872 4.547793 1.038593 2.609574 3.321671 2.553766 6.283379 4.761022 3.397350 2.139330 3.957415 7.040671 7.703183 2.093214 3.905517 7.821999 8.764395 2.518278 4.020616 6.764947 4.649005 0.000000 2.140637 2.965642 6.607492 7.922897 3.944809 5.840841 3.844478 6.981532 8.065991 2.706199 2.867464 4.715329 4.642335 2.824370 1.110641 4.444256 6.839313 6.069997 2.193837 5.108852 8.528317 10.002036 3.748959 2.566770 6.181407 0.000000 2.116333 2.468197 7.227379 9.572763 4.669032 7.313546 5.372394 8.090966 9.481441 2.761756 3.707886 5.749647 6.021820 4.177474 1.103801 3.819352 8.176520 6.975068 2.195442 4.184813 10.086249 11.560390 3.615456 3.933243 7.780406 1.791808 0.000000 4.154814 2.119649 3.646167 8.815000 2.567536 6.149103 5.331010 5.545547 7.686919 2.786526 3.126764 3.722021 4.966552 4.547435 4.814800 1.105298 6.312097 4.122694 6.272182 2.191343 8.792651 10.131473 2.808298 5.241045 7.071823 4.838538 4.579526 0.000000 3.699744 2.123239 5.344732 10.119360 3.787980 7.458584 6.189969 7.164306 9.216890 2.685674 3.767783 5.103538 6.155892 5.114785 4.547485 1.112001 7.814706 5.744434 5.799493 2.190699 10.235914 11.633432 2.312974 5.493877 8.293852 4.980683 4.203595 1.808828 0.000000 3.391515 4.852825 9.128382 9.904903 6.396808 8.118197 5.957180 9.484801 10.390563 4.615196 5.191416 7.208981 6.988751 4.945562 2.171130 6.277233 9.234402 8.602251 1.105369 6.720129 10.678601 12.134197 5.406386 4.220176 8.276627 2.548856 2.537562 6.946307 6.563232 0.000000 2.645928 4.484572 9.081154 10.449942 6.257708 8.455822 6.170601 9.692767 10.802001 4.043002 4.988149 7.259782 7.197190 4.947729 2.172953 5.750641 9.552063 8.668222 1.103609 6.368882 11.188744 12.690954 4.516403 4.170033 8.706405 3.106977 2.545478 6.515361 5.735517 1.792026 0.000000 2.688215 4.788538 8.611295 8.974987 5.755214 7.234771 4.916239 8.802486 9.596705 4.025276 4.419315 6.488141 6.106515 3.894782 2.184830 6.196455 8.450003 7.973577 1.104382 7.018204 9.819687 11.301065 4.647441 2.941433 7.326674 2.542903 3.114447 6.714559 6.343187 1.792702 1.788167 0.000000 5.630978 3.393290 5.602599 11.125739 5.013428 8.499365 7.667029 7.691243 9.889070 4.618799 5.393997 6.116918 7.353721 6.781807 5.955884 2.168641 8.568406 6.322386 7.320839 1.105311 11.043659 12.321214 4.655317 7.313880 9.421855 6.184566 5.266092 2.538943 2.539773 7.801879 7.364291 8.055210 0.000000 4.622877 2.674757 6.524561 11.240910 5.152076 8.648922 7.399920 8.321674 10.340289 4.010358 5.088657 6.385864 7.391646 6.335529 4.687547 2.180686 8.980049 6.960736 5.915022 1.103901 11.349524 12.715515 4.253496 6.634365 9.458527 5.086559 3.825114 3.109060 2.535947 6.301071 5.884030 6.777469 1.794724 0.000000 4.990222 2.670399 5.233143 10.091697 4.338648 7.556881 6.702539 6.986541 9.013454 4.075363 4.635591 5.353369 6.441468 5.889197 4.946293 2.172632 7.717473 5.705070 6.376690 1.103441 10.077130 11.368204 4.535348 6.427000 8.415389 4.950309 4.233703 2.528616 3.105187 6.698469 6.641224 7.124008 1.790210 1.792206 0.000000 9.317261 8.714371 4.627221 3.247126 5.998082 3.264544 5.606532 2.400656 1.024589 8.365526 6.901471 4.656967 4.417881 6.725520 9.639625 8.876874 2.033690 3.828605 10.730633 9.703976 2.111049 2.602142 8.705875 7.677653 3.560158 8.790933 10.115614 7.940392 9.550488 11.182229 11.569602 10.444189 10.036561 10.645002 9.238652 0.000000 11.185058 11.208484 8.046713 2.571045 8.599213 4.977029 6.996535 5.703271 3.376644 10.608505 9.072274 7.272159 6.362332 8.347599 11.337886 11.721965 4.649025 7.009813 12.064718 12.641713 2.141963 1.098824 11.045275 8.991107 4.390489 10.397462 12.030334 10.932229 12.372314 12.389388 13.003382 11.519991 13.159275 13.450628 12.149527 3.667343 0.000000 11.112977 10.761019 7.163031 3.179548 8.174838 4.849447 7.092450 4.892896 2.763977 10.373382 8.857600 6.828299 6.200942 8.373230 11.219335 11.135201 4.122366 6.275941 12.125466 11.902816 2.174415 1.105271 10.846345 9.163552 4.584408 10.251641 11.772234 10.284749 11.872158 12.422791 13.072483 11.731124 12.337867 12.774162 11.326144 2.651560 1.794030 0.000000 11.175324 10.961299 7.155785 3.179228 8.197346 4.853177 7.098522 4.893446 2.764370 10.403851 8.883768 6.841309 6.210092 8.385828 11.502638 11.256422 4.124301 6.277075 12.385816 12.191410 2.174748 1.105313 10.711336 9.167986 4.585099 10.629252 12.131659 10.358988 11.857438 12.821428 13.256239 11.910029 12.575954 13.089012 11.758499 2.649702 1.793910 1.787796 0.000000 C13H17N5O4 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 0 290.1701999999998 AuxInfo=1/0/N:19,20,22,15,16,14,21,11,12,13,18,10,17,7,9,5,6,8,4,3,1,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,16.2,18.2,19.1,20.1/rA:39OOO1O1N2NN2N2NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s5s10;s5;s6s7s12;s7s11;s1;s2;s6s8s9;s3s8s12;s15;s16;s4s9;s21;s10;s14;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5148009 0.1303227 0.1073915 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= 11276 LenP2D= 35173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.07D-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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1078.42927982886 -1077.60575789774 0.823521931114 -1078.42794667267 -0.822188774926 -1078.80533811229 -0.377391439621 -1078.83194042790 -0.026602315614 -1078.89348422068 -0.061543792780 -1078.89582775325 -0.002343532564 -1078.89624927495 -0.000421521705 -1078.89635526161 -0.000105986657 -1078.89637713611 -0.000021874495 -1078.89639622459 -0.000019088488 -1078.89640491543 -0.000008690839 -1078.89635781752 0.000047097908 -1078.89636027571 -0.000002458183 -1078.89635878325 0.000001492458 -1078.89636072669 -0.000001943443 -1078.89636078427 -0.000000057580 -1078.89636078760 -0.000000003326 -1078.89636078790 -0.000000000304 -1078.89636078798 -0.000000000072 -1078.89636078801 -0.000000000031 -1078.89636079 21 1.074085480435e+03 -6.062748156527e+03 2.138402111615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.90D+02 1.54D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.31D+02 2.75D+00. 117 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.66D+00 1.07D-01. 117 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.16D-03 2.13D-03. 84 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.51D-07 3.86D-05. 16 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.21D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.28D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.908 -2.644 214.661 9.293 1.316 109.358 438.422 -19.667 497.390 26.105 6.890 180.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4236.300S 2018-03-25T14:06:16.000+02:00 -18.78965 -18.77071 -18.76422 -18.74495 -14.08596 -14.07881 -14.04314 -14.03646 -14.01431 -10.05790 -10.05774 -10.01905 -10.01237 -10.00838 -9.97722 -9.97012 -9.96911 -9.94157 -9.93736 -9.93536 -9.88740 -9.87987 -1.00845 -0.97384 -0.96767 -0.94591 -0.93076 -0.90914 -0.88925 -0.86185 -0.83785 -0.75057 -0.71997 -0.69784 -0.67531 -0.65668 -0.65105 -0.62353 -0.59557 -0.58170 -0.55838 -0.55242 -0.53486 -0.52806 -0.50665 -0.49000 -0.47671 -0.46553 -0.46059 -0.45307 -0.44888 -0.44023 -0.43333 -0.40858 -0.40656 -0.39925 -0.39584 -0.39284 -0.38821 -0.36611 -0.36067 -0.35652 -0.34945 -0.34569 -0.33324 -0.33143 -0.31652 -0.31476 -0.30875 -0.30208 -0.28550 -0.27153 -0.27074 -0.26020 -0.25850 -0.24961 -0.23376 -0.23180 -0.21725 -0.20833 -0.20279 -0.12251 -0.09693 -0.07809 -0.04155 0.00217 0.03153 0.05650 0.06797 0.07205 0.07704 0.08540 0.09128 0.09847 0.10367 0.10705 0.11163 0.11377 0.12090 0.12813 0.13394 0.14208 0.14894 0.15053 0.15231 0.16463 0.16630 0.17096 0.17205 0.17516 0.18234 0.18706 0.18960 0.19381 0.19925 0.20405 0.20602 0.20976 0.21583 0.22077 0.22759 0.23572 0.24218 0.24829 0.25793 0.26136 0.26369 0.27131 0.27785 0.28173 0.28563 0.28785 0.29190 0.29425 0.30223 0.31252 0.31726 0.32325 0.32857 0.33218 0.33718 0.34403 0.34810 0.35608 0.36018 0.36906 0.36991 0.38699 0.39590 0.39882 0.40788 0.42654 0.43136 0.44665 0.44761 0.46202 0.47376 0.47627 0.48305 0.48981 0.50400 0.51026 0.52148 0.52813 0.54633 0.55302 0.56216 0.58062 0.59780 0.61943 0.63923 0.64397 0.65425 0.65701 0.68760 0.70382 0.71706 0.73019 0.73795 0.75233 0.76274 0.77245 0.79385 0.80942 0.81568 0.83060 0.84030 0.84971 0.86735 0.87242 0.87367 0.88208 0.89119 0.90418 0.92325 0.94990 0.95427 0.96840 0.97883 0.99430 1.00836 1.01630 1.02091 1.02827 1.05086 1.06601 1.06979 1.07665 1.08457 1.08637 1.09631 1.10067 1.10963 1.13488 1.15217 1.17253 1.19441 1.21094 1.22261 1.25841 1.26365 1.29201 1.30095 1.38001 1.40075 1.42182 1.45837 1.53927 1.61652 1.67051 1.72741 1.82375 22.30463 22.36801 22.39346 22.40882 22.49956 22.51733 22.53364 22.56912 22.57692 22.62069 22.62885 22.63565 22.64106 31.41241 31.45436 31.50449 31.52689 31.54790 41.48900 41.51413 41.56367 41.56869 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.270759 -0.287458 -0.183098 -0.274360 0.071902 -0.412667 0.000745 -0.045576 -0.392779 -0.071805 0.139350 -0.159041 0.158752 -0.371975 -0.246411 -0.213354 0.195358 -0.023803 -0.681105 -0.680135 0.260182 -0.777570 0.235153 0.282541 0.403234 0.197229 0.243887 0.259998 0.181441 0.209109 0.233284 0.217984 0.208330 0.220890 0.232665 0.364245 0.274711 0.250440 0.250463 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 O O N N N N N C C C C C C C C C C C C C -0.270759 -0.287458 -0.183098 -0.274360 0.071902 -0.009433 0.000745 -0.045576 -0.028535 0.163348 0.139350 -0.159041 0.158752 -0.089434 0.194705 0.228085 0.195358 -0.023803 -0.020728 -0.018249 0.260182 -0.001955 0.00000 1.60682503e+00 -8.76691502e-01 3.34972722e-01 2.88908125e+02 -2.64424008e+00 2.14660882e+02 9.29347084e+00 1.31584089e+00 1.09357956e+02 -46.8064 -5.8535 -3.9700 -0.0008 0.0005 0.0006 3.1502 17.4878 27.6970 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 -46.8043 17.3428 27.5980 39.9328 50.0573 71.4844 77.2375 83.1791 96.8926 104.8346 121.1463 141.4993 161.5367 178.1230 218.2052 225.8122 235.1954 253.4983 255.0312 268.6904 308.8314 313.8596 326.1456 364.0996 377.8429 444.2708 477.7616 485.6193 500.8929 549.5845 563.2295 574.1684 589.1859 611.4038 629.1637 675.7935 708.9988 718.9719 750.8139 765.8063 794.9782 807.3349 820.2602 822.5745 833.4791 867.1102 890.6712 909.9341 939.0935 957.4304 973.3915 979.3687 1001.7605 1013.5462 1038.0201 1041.1879 1063.3209 1096.6399 1110.0790 1119.6304 1126.5779 1137.0188 1139.2942 1205.5849 1225.4915 1241.1223 1243.3410 1256.1982 1261.7649 1283.2843 1294.3394 1317.6594 1333.1135 1357.0326 1375.6205 1386.5375 1395.0055 1395.8042 1416.5469 1440.3536 1457.9421 1459.1842 1459.8759 1464.3649 1479.9745 1481.3954 1485.2979 1495.8332 1496.9369 1512.7388 1525.5026 1581.8707 1619.3870 1622.1313 2947.2371 2960.5157 2965.2030 2991.5246 2993.6648 2996.0220 3044.8401 3055.0879 3081.0481 3089.6585 3091.6215 3099.0278 3102.3503 3143.0694 3173.6760 3278.1750 3523.9776 1.0359 5.6859 4.5549 2.8200 3.3360 1.8841 6.2720 3.8530 3.1695 4.4472 3.4612 5.6202 6.3278 5.0573 3.3205 1.9083 1.4450 2.9750 3.1625 3.1913 9.8993 4.7861 4.0636 4.8051 6.5075 8.8892 5.9396 8.2676 5.2503 5.2153 6.3886 3.5816 5.2114 7.2372 6.9942 2.4021 7.1936 7.8715 1.7291 5.5385 3.1256 1.1290 1.1410 7.3613 5.1712 3.0305 1.1269 5.7420 3.9118 1.8787 3.3315 2.3987 3.1268 2.3754 3.7569 1.6711 4.9080 5.3282 2.1737 2.4540 3.8742 1.4372 1.5481 2.2487 2.7500 1.8449 1.1924 1.1812 7.4597 1.2856 1.4566 2.6436 3.4898 1.3058 1.2924 1.2284 1.2686 1.2897 3.0422 2.0770 1.6696 1.0429 1.0454 1.0451 1.0468 1.0473 3.8607 1.0944 1.0876 7.5709 3.9397 5.8973 5.5635 6.9143 1.0642 1.0658 1.0839 1.0362 1.0357 1.0386 1.0992 1.0966 1.0980 1.0989 1.0987 1.1011 1.1015 1.0986 1.0932 1.0822 1.0777 0.0013 0.0010 0.0020 0.0026 0.0049 0.0057 0.0220 0.0157 0.0175 0.0288 0.0299 0.0663 0.0973 0.0945 0.0932 0.0573 0.0471 0.1126 0.1212 0.1357 0.5563 0.2778 0.2547 0.3753 0.5474 1.0337 0.7988 1.1487 0.7761 0.9281 1.1941 0.6957 1.0659 1.5940 1.6312 0.6463 2.1305 2.3974 0.5743 1.9137 1.1639 0.4336 0.4523 2.9347 2.1166 1.3425 0.5267 2.8011 2.0326 1.0146 1.8598 1.3556 1.8487 1.4377 2.3850 1.0674 3.2695 3.7754 1.5782 1.8125 2.8970 1.0947 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