Gaussian 09 GINC-KIMIK2030 CBGUSER 000015503 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23929.inp" -scrdir="/scratch/" chk=000015503.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 000015503 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 2 3 4 5 5 5 6 7 8 9 9 10 11 11 12 12 12 13 13 14 15 16 17 17 18 18 19 19 19 20 20 21 21 22 7 7 8 8 6 9 26 15 10 14 10 11 13 16 23 15 17 18 14 24 16 19 25 20 27 21 28 29 30 31 22 32 22 33 34 1.2526 1.2526 1.2542 1.2541 1.3452 1.4046 1.0086 1.3171 1.423 1.4201 1.3994 1.3991 1.3948 1.3949 1.087 1.4541 1.3947 1.3949 1.3949 1.0875 1.3949 1.533 1.0871 1.395 1.0861 1.3948 1.087 1.0923 1.0936 1.0942 1.3948 1.0862 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 1 1 2 3 3 4 5 5 10 7 7 9 9 9 16 15 15 17 10 10 14 8 8 13 6 6 12 11 11 14 12 12 20 12 12 21 15 15 15 29 29 30 17 17 22 18 18 22 20 20 21 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 26 26 15 2 10 10 4 14 14 10 11 11 9 13 13 16 23 23 17 18 18 14 24 24 13 16 16 12 19 19 14 25 25 20 27 27 21 28 28 29 30 31 30 31 31 22 32 32 22 33 33 21 34 34 120.4228 120.3275 119.0069 119.1742 122.7781 118.6155 118.6064 122.5437 118.7373 118.719 121.4052 119.21 119.3847 120.8252 118.8703 120.3044 120.3126 121.9591 117.7281 120.0041 119.9969 119.999 120.0022 120.2563 119.7415 120.0404 119.9571 120.0025 119.2294 121.8581 118.9124 119.9935 117.9729 122.0336 119.9989 121.9726 118.0041 120.0027 121.4019 118.5937 112.313 109.3501 109.819 109.2986 106.2782 109.7251 120.0006 120.0246 119.9735 120.0004 120.0166 119.983 119.9984 119.9993 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 26 6 6 26 26 5 5 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 7 7 9 9 9 9 23 23 17 17 18 18 15 15 18 18 15 15 17 17 10 10 24 24 8 8 13 13 6 6 6 12 12 12 12 12 27 27 12 12 28 28 17 17 32 32 18 18 33 33 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 9 9 9 9 15 15 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 15 10 11 10 11 12 19 9 13 9 13 13 16 13 16 7 13 7 13 16 23 16 23 14 24 14 24 14 25 14 25 6 19 6 19 20 27 20 27 21 28 21 28 8 16 8 16 11 25 11 25 29 30 31 29 30 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -179.9979 5.7193 -177.1465 2.9411 -2.7888 177.2987 -178.3619 1.544 -179.9172 -0.0104 0.053 179.9599 -179.9703 0.0019 -0.0169 179.9553 -0.0092 -179.9147 179.9031 -0.0024 179.9117 0.0436 -0.0025 -179.8706 -179.9083 0.0775 -0.001 179.9849 0.0109 -179.9704 179.8845 -0.0969 149.9069 -30.0018 -30.068 150.0233 -179.9775 -1.8093 -0.0026 178.1656 179.9821 -0.4934 0.0072 179.5317 179.9816 0.0094 -0.0044 -179.9766 -179.9865 -0.006 -0.0143 179.9662 166.5023 -71.9808 48.47 -13.5915 107.9254 -131.6238 -0.0033 179.5887 -178.2433 1.3486 -0.0059 179.9063 -179.5437 0.3685 0.0046 179.9271 -179.5876 0.3349 0.0 -179.9225 -179.9122 0.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9999 LenP2D= 32012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.07D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00654 0.01049 0.01426 0.01443 0.01693 0.01868 0.01925 0.01945 0.01947 0.01972 0.02013 0.02126 0.02139 0.02152 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02190 0.02884 0.04658 0.06794 0.06963 0.09348 0.09756 0.14160 0.15191 0.15925 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16018 0.16101 0.21225 0.21985 0.22005 0.22241 0.22516 0.23180 0.23877 0.24398 0.24772 0.24953 0.25000 0.25000 0.25002 0.25049 0.25232 0.26830 0.28560 0.33445 0.34353 0.34437 0.34663 0.35058 0.35123 0.35149 0.35209 0.35256 0.35268 0.35366 0.35642 0.37724 0.38959 0.39614 0.41565 0.42221 0.42258 0.43168 0.43727 0.45106 0.45721 0.45999 0.46313 0.46435 0.46472 0.46512 0.47716 0.51113 0.54665 0.61783 0.68708 0.74487 0.81675 0.81958 0.93078 RFO step: Lambda=-1.81737085D-06. 1 2 3 0.00199125 0.00000233 0.00000000 0.00000126 0.00000066 0.00000066 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 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 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 2.43106 2.49341 2.44631 2.44226 2.62052 2.60227 1.96788 2.51690 2.75918 2.78476 2.73349 2.71053 2.66968 2.62925 2.06190 2.80563 2.69007 2.69690 2.64347 2.06525 2.69261 2.87175 2.06571 2.66801 2.06898 2.65866 2.06677 2.07455 2.09382 2.09382 2.67012 2.06989 2.67782 2.07020 2.07009 2.09555 2.18199 2.00562 2.03557 2.12808 2.08809 2.06701 2.16721 2.05204 2.06393 2.12017 2.10942 2.05359 2.13364 2.03741 2.11214 2.11588 2.04733 2.11997 2.12178 2.09672 2.06465 2.07849 2.09412 2.11058 2.07971 2.08410 2.11938 2.02284 2.13857 2.12176 2.08689 2.12074 2.07555 2.10775 2.10432 2.07081 2.10879 2.06845 2.10590 1.95793 1.94670 1.93586 1.88508 1.86426 1.86968 2.09997 2.08778 2.09543 2.09978 2.09014 2.09325 2.08541 2.09852 2.09925 3.13176 -0.00172 3.13146 -0.01059 -0.01746 3.12368 3.13299 -0.00346 -3.12769 0.01255 0.01525 -3.12769 -3.14085 0.00178 0.00247 -3.13808 0.00092 -3.13927 -3.14023 0.00277 3.14022 -0.00631 -0.00182 3.13484 3.14129 -0.00018 -0.00163 3.14009 -0.00024 3.13986 -3.13669 0.00341 2.84165 -0.30503 -0.29027 2.84624 -3.13048 -0.01572 0.00162 3.11638 3.13490 -0.01614 0.00267 3.13481 -3.14106 -0.00053 0.00041 3.14094 -3.14119 0.00186 0.00147 -3.13867 3.01779 -1.14797 0.93461 -0.11838 1.99904 -2.20156 -0.00543 3.13390 -3.12069 0.01864 -0.00317 3.13196 -3.13510 0.00002 0.00491 -3.13480 -3.13441 0.00906 -0.00065 3.13907 -3.13576 0.00396 0.00017 -0.00036 0.00011 0.00016 -0.00011 -0.00015 -0.00007 0.00009 0.00022 0.00004 -0.00006 -0.00020 -0.00032 -0.00007 0.00005 0.00009 -0.00008 -0.00013 -0.00010 0.00003 -0.00011 -0.00010 -0.00003 -0.00020 0.00000 -0.00013 -0.00004 0.00002 -0.00005 -0.00007 -0.00010 -0.00003 -0.00016 -0.00003 -0.00004 -0.00004 0.00006 -0.00002 0.00041 0.00004 -0.00009 0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00003 -0.00008 -0.00002 0.00009 0.00000 -0.00005 0.00005 -0.00011 0.00010 0.00001 -0.00008 0.00003 0.00005 -0.00004 -0.00003 0.00007 0.00016 0.00015 -0.00030 -0.00006 0.00001 0.00004 0.00000 -0.00008 0.00008 -0.00002 -0.00002 0.00004 -0.00014 0.00004 0.00001 0.00002 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00006 0.00009 0.00009 -0.00009 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00089 -0.00008 -0.00009 0.00032 -0.00016 -0.00015 -0.00011 0.00053 -0.00011 -0.00029 -0.00010 -0.00044 -0.00013 0.00008 0.00017 -0.00014 -0.00034 -0.00003 -0.00007 -0.00022 -0.00026 -0.00006 -0.00032 -0.00003 -0.00009 -0.00006 -0.00001 -0.00009 -0.00015 -0.00010 -0.00008 -0.00030 -0.00007 -0.00008 -0.00025 -0.00010 0.00034 0.00020 0.00006 -0.00036 0.00030 -0.00016 0.00015 0.00000 0.00015 0.00007 -0.00022 -0.00049 -0.00005 0.00053 -0.00004 -0.00031 0.00035 -0.00033 0.00011 0.00022 -0.00048 0.00023 0.00025 -0.00005 -0.00019 0.00024 0.00013 0.00058 -0.00071 -0.00004 0.00024 -0.00020 -0.00012 -0.00029 0.00041 -0.00013 -0.00002 0.00015 -0.00043 0.00006 0.00027 0.00025 0.00008 -0.00022 -0.00005 0.00009 -0.00005 -0.00004 -0.00001 0.00004 0.00011 -0.00009 -0.00002 -0.00105 -0.00099 -0.00045 -0.00078 -0.00051 -0.00084 0.00028 0.00018 -0.00032 -0.00037 -0.00005 -0.00009 0.00068 0.00075 -0.00090 -0.00083 -0.00010 -0.00005 0.00022 0.00027 0.00007 0.00003 -0.00025 -0.00028 0.00000 -0.00006 -0.00005 -0.00010 0.00002 -0.00003 0.00006 0.00001 -0.00354 -0.00344 -0.00347 -0.00337 0.00026 0.00016 0.00019 0.00009 -0.00013 -0.00004 -0.00006 0.00003 -0.00012 -0.00020 -0.00006 -0.00014 0.00014 0.00019 0.00022 0.00027 -0.00235 -0.00230 -0.00235 -0.00246 -0.00240 -0.00246 -0.00017 -0.00033 -0.00005 -0.00022 -0.00010 -0.00017 -0.00019 -0.00026 0.00001 0.00013 0.00017 0.00029 0.00012 0.00001 0.00020 0.00008 0.00034 0.00015 0.00026 0.00035 -0.00047 -0.00011 -0.00009 0.00006 0.00039 0.00027 0.00022 -0.00027 -0.00023 0.00006 0.00006 0.00019 0.00010 0.00003 -0.00009 0.00018 0.00001 0.00013 0.00000 -0.00005 0.00002 -0.00004 0.00000 0.00005 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00005 0.00025 -0.00031 0.00110 0.00027 -0.00016 -0.00011 0.00009 -0.00017 0.00008 -0.00004 -0.00002 0.00005 0.00029 -0.00010 -0.00019 0.00010 -0.00001 -0.00009 0.00007 0.00008 -0.00015 0.00017 -0.00010 -0.00007 -0.00013 0.00012 0.00000 0.00025 0.00006 -0.00031 -0.00014 -0.00025 0.00039 0.00011 -0.00024 0.00013 0.00005 -0.00011 0.00006 -0.00053 0.00022 -0.00008 -0.00021 0.00051 0.00012 -0.00002 -0.00006 0.00008 0.00004 -0.00007 0.00003 -0.00002 0.00003 0.00000 0.00036 0.00061 0.00001 -0.00017 -0.00021 -0.00040 0.00104 0.00024 -0.00023 -0.00020 -0.00118 -0.00114 0.00011 0.00020 -0.00019 -0.00010 0.00005 0.00001 0.00023 0.00019 -0.00005 -0.00029 -0.00023 -0.00047 -0.00001 -0.00010 0.00002 -0.00006 0.00005 0.00020 0.00030 0.00045 0.00224 0.00304 0.00214 0.00294 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0.00059 -0.00010 -0.00007 0.00003 0.00003 0.00000 -0.00007 0.00007 0.00009 -0.00006 -0.00003 -0.00070 -0.00038 -0.00044 -0.00096 -0.00073 -0.00124 0.00132 0.00042 -0.00056 -0.00056 -0.00123 -0.00124 0.00079 0.00096 -0.00110 -0.00093 -0.00005 -0.00004 0.00045 0.00045 0.00002 -0.00026 -0.00048 -0.00075 -0.00002 -0.00016 -0.00002 -0.00017 0.00007 0.00017 0.00036 0.00045 -0.00130 -0.00040 -0.00133 -0.00043 0.00023 0.00037 0.00026 0.00040 -0.00008 0.00015 -0.00010 0.00013 -0.00024 -0.00041 -0.00009 -0.00026 0.00022 0.00013 0.00039 0.00030 -0.00036 -0.00079 -0.00060 -0.00131 -0.00174 -0.00156 -0.00020 -0.00044 -0.00032 -0.00056 -0.00012 -0.00029 -0.00035 -0.00052 -0.00002 0.00026 0.00022 0.00050 0.00018 -0.00010 0.00035 0.00007 2.43139 2.49266 2.44649 2.44252 2.62038 2.60200 1.96764 2.51685 2.76010 2.78493 2.73343 2.71016 2.66900 2.62917 2.06204 2.80599 2.69003 2.69658 2.64334 2.06536 2.69240 2.87162 2.06565 2.66764 2.06897 2.65853 2.06671 2.07460 2.09371 2.09366 2.66999 2.06984 2.67751 2.07014 2.07002 2.09536 2.18214 2.00566 2.03687 2.12842 2.08757 2.06720 2.16714 2.05202 2.06402 2.12028 2.10947 2.05343 2.13344 2.03726 2.11249 2.11594 2.04700 2.12023 2.12151 2.09691 2.06472 2.07818 2.09424 2.11076 2.07953 2.08403 2.11963 2.02322 2.13922 2.12074 2.08671 2.12073 2.07575 2.10774 2.10380 2.07135 2.10871 2.06833 2.10611 1.95697 1.94698 1.93605 1.88511 1.86486 1.86958 2.09990 2.08782 2.09546 2.09979 2.09007 2.09331 2.08550 2.09846 2.09923 3.13106 -0.00210 3.13102 -0.01155 -0.01818 3.12243 3.13432 -0.00304 -3.12825 0.01199 0.01402 -3.12893 -3.14007 0.00274 0.00138 -3.13901 0.00087 -3.13931 -3.13978 0.00322 3.14024 -0.00657 -0.00230 3.13409 3.14128 -0.00034 -0.00165 3.13992 -0.00017 3.14003 -3.13633 0.00387 2.84035 -0.30543 -0.29160 2.84580 -3.13024 -0.01535 0.00188 3.11677 3.13482 -0.01599 0.00256 3.13493 -3.14129 -0.00094 0.00032 3.14068 -3.14097 0.00198 0.00186 -3.13837 3.01743 -1.14876 0.93401 -0.11970 1.99730 -2.20312 -0.00563 3.13346 -3.12101 0.01808 -0.00328 3.13166 -3.13545 -0.00050 0.00489 -3.13454 -3.13419 0.00956 -0.00047 3.13897 -3.13540 0.00403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000082 0.007735 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725213e-06 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 1 2 3 4 5 5 5 6 7 8 9 9 10 11 11 12 12 12 13 13 14 15 16 17 17 18 18 19 19 19 20 20 21 21 22 7 7 8 8 6 9 26 15 10 14 10 11 13 16 23 15 17 18 14 24 16 19 25 20 27 21 28 29 30 31 22 32 22 33 34 1.2865 1.3195 1.2945 1.2924 1.3867 1.3771 1.0414 1.3319 1.4601 1.4736 1.4465 1.4344 1.4127 1.3913 1.0911 1.4847 1.4235 1.4271 1.3989 1.0929 1.4249 1.5197 1.0931 1.4118 1.0949 1.4069 1.0937 1.0978 1.108 1.108 1.413 1.0953 1.417 1.0955 1.0954 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 6 6 9 5 1 1 2 3 3 4 5 5 10 7 7 9 9 9 16 15 15 17 10 10 14 8 8 13 6 6 12 11 11 14 12 12 20 12 12 21 15 15 15 29 29 30 17 17 22 18 18 22 20 20 21 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 26 26 15 2 10 10 4 14 14 10 11 11 9 13 13 16 23 23 17 18 18 14 24 24 13 16 16 12 19 19 14 25 25 20 27 27 21 28 28 29 30 31 30 31 31 22 32 32 22 33 33 21 34 34 120.0664 125.0187 114.9134 116.6295 121.9301 119.6389 118.431 124.1719 117.5735 118.2546 121.4769 120.8609 117.6622 122.2486 116.7348 121.0165 121.231 117.3031 121.4652 121.5688 120.1331 118.2959 119.0885 119.984 120.9275 119.1584 119.41 121.4316 115.9004 122.5312 121.5677 119.5699 121.5096 118.9204 120.7652 120.5687 118.6487 120.8249 118.5137 120.6592 112.1811 111.5378 110.9169 108.0069 106.8144 107.1248 120.3194 119.6212 120.0593 120.3087 119.756 119.9342 119.485 120.2366 120.2783 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 9 26 6 6 26 26 5 5 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 7 7 9 9 9 9 23 23 17 17 18 18 15 15 18 18 15 15 17 17 10 10 24 24 8 8 13 13 6 6 6 12 12 12 12 12 27 27 12 12 28 28 17 17 32 32 18 18 33 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 9 9 9 9 15 15 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 15 10 11 10 11 12 19 9 13 9 13 13 16 13 16 7 13 7 13 16 23 16 23 14 24 14 24 14 25 14 25 6 19 6 19 20 27 20 27 21 28 21 28 8 16 8 16 11 25 11 25 29 30 31 29 30 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 179.4366 -0.0985 179.4197 -0.6067 -1.0001 178.9734 179.5072 -0.1985 -179.2035 0.7193 0.8737 -179.2035 -179.9576 0.1021 0.1416 -179.7987 0.0526 -179.8669 -179.9218 0.1587 179.9213 -0.3615 -0.1042 179.613 179.9828 -0.0101 -0.0934 179.9136 -0.0137 179.9009 -179.719 0.1955 162.8144 -17.4768 -16.6315 163.0774 -179.363 -0.9004 0.0926 178.5552 179.6166 -0.925 0.1528 179.6112 -179.9692 -0.0302 0.0237 179.9627 -179.9768 0.1065 0.0844 -179.8324 172.9065 -65.774 53.5492 -6.7828 114.5366 -126.1401 -0.3109 179.5593 -178.8026 1.0677 -0.1814 179.4479 -179.6282 0.0011 0.2815 -179.6111 -179.5882 0.5192 -0.037 179.8555 -179.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199349 0.000000 6.189462 7.018057 0.000000 4.782272 6.204049 2.199570 0.000000 4.112256 2.481425 6.317010 6.327112 0.000000 5.456252 3.740522 6.884848 7.258323 1.345172 0.000000 1.252641 1.252622 5.974591 4.990461 2.860565 4.204864 0.000000 4.976281 5.976956 1.254177 1.254142 5.622859 6.395045 4.864435 0.000000 3.578251 2.741741 4.944856 4.945457 1.404564 2.386580 2.454406 4.218495 0.000000 2.302507 2.302384 4.718238 4.117194 2.445299 3.669235 1.423028 3.714593 1.399383 0.000000 4.718482 4.139026 4.116047 4.718015 2.418312 2.769849 3.726056 3.714022 1.399086 2.415998 0.000000 7.652248 5.681552 9.018562 9.600157 3.628656 2.391563 6.408662 8.669236 4.777476 6.041818 4.962364 0.000000 2.699144 3.557706 3.567791 2.723157 3.716459 4.809760 2.426329 2.438366 2.423522 1.394782 2.789714 7.199904 0.000000 4.093701 4.717094 2.302685 2.302439 4.202769 5.007413 3.707748 1.420118 2.798377 2.415923 2.415982 7.319024 1.394854 0.000000 6.223519 4.229281 8.201762 8.516991 2.296014 1.317131 4.987569 7.692233 3.585675 4.740946 4.086751 1.454070 5.985087 6.293417 0.000000 4.924291 4.948635 2.721848 3.566988 3.698892 4.164569 4.212645 2.437394 2.423478 2.789802 1.394914 6.321520 2.416040 1.394913 5.481574 0.000000 8.558977 6.484436 10.293315 10.816211 4.719433 3.604521 7.347127 9.917941 5.954230 7.142601 6.237893 1.394721 8.357645 8.556614 2.467356 7.599129 0.000000 8.294113 6.499053 8.724774 9.595487 4.189629 2.861288 7.043765 8.555298 5.066919 6.431379 4.884190 1.394874 7.423435 7.295710 2.467396 6.131984 2.415848 0.000000 5.949437 3.769540 9.087169 9.062490 2.785132 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4.287777 2.502803 2.462246 2.828778 1.391337 6.365101 2.462902 1.424869 5.529622 0.000000 8.807921 6.671366 10.492339 11.050185 4.837331 3.686279 7.554446 10.128822 6.054271 7.296356 6.374775 1.423522 8.533833 8.712688 2.538419 7.739933 0.000000 8.401642 6.609178 8.709898 9.633085 4.183644 2.805270 7.120538 8.563195 5.011307 6.428510 4.833387 1.427138 7.422656 7.260810 2.523557 6.075001 2.447276 0.000000 6.022416 3.778739 9.145163 9.119403 2.770972 2.502035 4.848777 8.454989 4.145399 5.001939 5.083722 2.622198 6.389317 6.981637 1.519665 6.432234 3.050440 3.903560 0.000000 10.161079 8.056938 11.373409 12.128211 6.094475 4.839162 8.895164 11.132426 7.228216 8.538622 7.359447 2.464921 9.714279 9.762327 3.832057 8.676237 1.411848 2.822545 4.455520 0.000000 9.807110 8.001245 9.753152 10.851283 5.586593 4.204296 8.525960 9.728626 6.377629 7.807127 6.072167 2.464506 8.751852 8.490422 3.818720 7.229518 2.823206 1.406901 5.073322 2.444477 0.000000 10.616368 8.648443 11.047122 12.045909 6.414563 5.053734 9.331457 10.960281 7.373824 8.769398 7.238253 2.853314 9.818668 9.671766 4.337885 8.460988 2.450291 2.449405 5.304194 1.412968 1.417041 0.000000 5.805299 4.944326 4.841622 5.787413 2.649760 2.429081 4.701398 4.670229 2.164173 3.443683 1.091109 4.296753 3.931807 3.435944 3.709627 2.170524 5.681866 3.915131 4.908031 6.536997 5.076738 6.290910 0.000000 2.379904 3.954487 3.984936 2.449298 4.635221 5.856497 2.640052 2.701235 3.477493 2.175639 3.933879 8.239890 1.092882 2.173168 6.948491 3.456304 9.462498 8.462760 7.135614 10.684733 9.807677 10.847107 5.024680 0.000000 6.076659 6.161375 2.425445 3.980643 4.614601 4.863087 5.379658 2.697024 3.461674 3.921358 2.172677 6.825332 3.438400 2.175233 6.184343 1.093128 8.207181 6.322651 7.236192 9.009127 7.333881 8.631826 2.532190 4.340480 0.000000 3.754567 1.756259 7.041722 6.751975 1.041357 2.159805 2.502022 6.202836 2.046674 2.587311 3.353134 4.078286 3.993446 4.749925 2.603281 4.507583 5.058210 4.857755 2.438478 6.409730 6.248841 6.922283 3.678343 4.698719 5.482572 0.000000 8.665373 6.446804 10.980355 11.338187 4.989472 4.057522 7.461387 10.505883 6.297742 7.408041 6.829576 2.193260 8.720207 9.058006 2.776414 8.213216 1.094855 3.448904 2.716055 2.161995 3.917671 3.431763 6.269100 9.575359 8.785900 4.990812 0.000000 7.876494 6.291354 7.706077 8.714617 3.753523 2.463909 6.619822 7.611595 4.335900 5.767005 3.957708 2.173262 6.637325 6.358406 2.713903 5.126255 3.433540 1.093687 4.198986 3.916168 2.178254 3.444488 2.994799 7.699650 5.318290 4.581635 4.349836 0.000000 7.006920 4.736769 10.202081 10.210897 3.848931 3.403570 5.874530 9.536793 5.225504 6.090129 6.103320 2.726021 7.480168 8.063249 2.185004 7.469520 2.636216 4.106981 1.097806 3.965159 5.058875 5.009447 5.832239 8.214893 8.232413 3.517557 2.032905 4.635874 0.000000 5.665768 3.447003 9.120715 8.956208 2.863186 2.890853 4.552987 8.366312 4.148409 4.840647 5.190615 3.324904 6.224638 6.910989 2.184796 6.479588 3.657690 4.605160 1.107999 5.054556 5.773454 5.966831 5.137032 6.900661 7.333772 2.359099 3.172196 4.868197 1.784623 0.000000 5.438037 3.218352 8.972519 8.775024 2.694443 2.806378 4.328144 8.199850 3.979313 4.640136 5.061968 3.386004 6.032409 6.743593 2.176997 6.342029 3.942908 4.506609 1.108000 5.306443 5.732498 6.073607 5.048918 6.697998 7.215699 2.145971 3.653995 4.629002 1.771035 1.782781 0.000000 10.960664 8.796762 12.423787 13.129506 7.001016 5.806303 9.714863 12.157246 8.186707 9.455007 8.388456 3.452840 10.669366 10.773294 4.709330 9.716757 2.172969 3.917863 5.089179 1.095340 3.439441 2.178692 7.591340 11.614340 10.069814 7.219051 2.478228 5.011473 4.420661 5.610039 5.955421 0.000000 10.375256 8.709081 9.674233 10.969091 6.205770 4.851809 9.110970 9.789290 6.819396 8.258780 6.299708 3.453983 9.072995 8.652864 4.692465 7.319630 3.918683 2.170108 6.032175 3.438102 1.095500 2.181148 5.246842 10.150268 7.266379 6.966925 5.013163 2.508332 6.090766 6.734926 6.620822 4.346637 0.000000 11.702203 9.743689 11.888935 12.993978 7.491831 6.122426 10.416621 11.875865 8.414156 9.823021 8.198800 3.948754 10.837660 10.626984 5.433322 9.373246 3.443248 3.441986 6.373238 2.180680 2.184796 1.095445 7.212318 11.878598 9.464200 8.015975 4.333160 4.351198 6.016197 7.025394 7.139006 2.513269 2.516029 0.000000 0.5315799 0.1199555 0.0982385 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9947 LenP2D= 31758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1058.50679633091 -1058.61561491102 -0.108818580107 -1052.58987784382 6.025737067199 -1058.63530820234 -6.045430358523 -1058.77213433150 -0.136826129160 -1058.96848188683 -0.196347555326 -1058.73326934308 0.235212543748 -1059.05282162087 -0.319552277790 -1059.06820701699 -0.015385396122 -1059.07201257962 -0.003805562621 -1059.07456403947 -0.002551459854 -1059.07494774857 -0.000383709098 -1059.07500052178 -0.000052773217 -1059.07501348675 -0.000012964965 -1059.07502060123 -0.000007114479 -1059.07503664684 -0.000016045615 -1059.07503080496 0.000005841887 -1059.07503724055 -0.000006435593 -1059.07503776975 -0.000000529202 -1059.07503782071 -0.000000050955 -1059.07503784050 -0.000000019797 -1059.07503785842 -0.000000017919 -1059.07503785909 -0.000000000666 -1059.07503785923 -0.000000000139 -1059.07503785928 -0.000000000051 -1059.07503786 25 1.055890990063e+03 -5.782640242966e+03 2.012771904164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38604361e+00 -6.81224980e-03 7.54004023e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 0.043078568 -0.025279539 -0.000810269 -0.054735276 -0.038360545 0.001703104 -0.005571904 0.053082394 -0.000422053 0.041464866 -0.033711179 -0.000893389 0.017643179 0.012267390 -0.000909669 -0.015953499 0.033190294 -0.000266557 0.024049836 0.021650138 -0.001061597 -0.000950917 -0.004124395 0.000157352 -0.052218513 -0.011949949 0.001775879 0.012813174 0.010206142 -0.000388142 0.009652211 0.025866266 -0.000084307 0.015220523 -0.004131499 0.001764808 0.014202172 -0.002440727 -0.000350644 -0.015852620 -0.018335735 0.000610011 0.007008821 -0.025417174 0.003043504 -0.023531327 0.010672472 0.000607350 -0.013521141 -0.008284616 -0.006230178 0.001328990 0.019119893 0.006310780 -0.000573788 0.012787597 -0.000324737 -0.007623489 -0.004833244 -0.004774218 0.002888022 0.009008030 0.003970570 -0.012846996 0.007278898 -0.001113469 -0.005989802 -0.005037690 -0.000228794 0.002664467 -0.002895453 -0.000043679 0.005518939 0.003661310 -0.000251237 0.008629384 -0.018554412 0.001321956 0.002743241 -0.005944804 -0.001147005 0.006339938 -0.002238387 0.000958149 -0.004353458 -0.000181569 -0.001019198 0.002638860 -0.008616164 -0.005522080 0.006582338 -0.005084191 0.003943040 -0.004981262 -0.002546531 -0.002763694 -0.000046920 0.005735285 0.002591439 -0.005716619 0.003441690 -0.000153025 0.054735276 0.015384283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.10181834084 -1059.10193134978 -0.000113008936 -1059.10193079695 0.000000552831 -1059.10193036091 0.000000436039 -1059.10193166559 -0.000001304687 -1059.10193272532 -0.000001059727 -1059.10193281685 -0.000000091526 -1059.10193281815 -0.000000001308 -1059.10193281866 -0.000000000503 -1059.10193281867 -0.000000000010 -1059.10193281871 -0.000000000040 -1059.10193282 11 1.054344012070e+03 -5.729569037477e+03 1.987313863163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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0.25712 0.13849 0.21061 1.17441 0.81413 0.75554 0.52531 0.92978 0.90776 0.76794 0.12949 0.00335 0.22983 1.17442 0.81413 0.75533 0.52889 0.90781 0.93252 0.76487 -0.04219 0.15935 0.23075 1.17444 0.81415 0.75863 0.52973 0.92922 0.91159 0.75446 0.09656 0.04579 0.21352 0.50728 0.19881 0.49626 0.16776 0.50499 0.20215 0.46361 0.15993 0.51729 0.26218 0.51299 0.22583 0.51039 0.23683 0.50264 0.23968 0.50386 0.24473 0.51533 0.25215 0.51525 0.25149 0.51497 0.24881 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 O O O O 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 -0.186698 -0.272199 -0.211232 -0.205850 -0.426062 -0.056915 0.023474 0.016055 0.303493 0.257062 -0.288276 0.326367 -0.497573 0.446685 0.088188 -0.367909 -0.362689 -0.346229 -0.792952 -0.237540 -0.225875 -0.228096 0.293912 0.335975 0.292860 0.376456 0.220528 0.261181 0.252782 0.257677 0.251411 0.232510 0.233258 0.236218 0.00000 -3.66905177e+00 3.35489509e-02 -3.59074218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3258 0.0853 -0.0913 9.3266 -145.2000 -135.5259 -128.2259 -2.6410 1.2594 2.6853 -8.8827 0.7913 8.0914 -2.6410 1.2594 2.6853 -368.0731 49.6825 -6.5913 -105.7725 -49.2883 -18.5623 31.3293 -4.8990 -0.3497 -7.8570 -11099.1131 -2588.8469 -161.2725 -517.1573 89.4265 -35.6190 17.4373 -34.7477 -9.9551 -2330.2617 -1866.1036 -413.7426 51.0580 -30.3737 19.2063 0 -1059.1019328 4.665E-9 1.28E-4 -6.60407,0.5883429,6.0157271,-1.963509,0.93634,1.9964571 C01 [X(C14H12N4O4)] -3.6690518 0.033549 -0.0359074 @ 0.000169598 -0.000038995 0.000018583 0.000314814 0.000175792 0.000055749 0.000015495 0.000110541 0.000081277 0.000145371 -0.000072759 0.000089468 0.000077009 0.000133538 -0.000005165 0.000190342 -0.000257702 0.000060381 -0.000557348 -0.000363476 -0.000085547 -0.000116419 -0.000047303 -0.000237262 -0.000158377 0.000065572 0.000027958 0.000297631 0.000533097 0.000001407 0.000168255 -0.000168974 -0.000002574 -0.000161292 0.000082677 -0.000020937 -0.000184409 -0.000108656 0.000010355 -0.000261572 -0.000104495 0.000071171 0.000056133 0.000033816 0.000016123 0.000082774 0.000001556 -0.000003569 -0.000179069 0.000125393 0.000002556 -0.000105543 0.000002457 0.000007409 -0.000023159 -0.000018935 0.000030066 0.000131950 0.000002129 0.000050638 -0.000057595 -0.000108260 -0.000055594 0.000133556 -0.000019550 -0.000006464 -0.000067469 -0.000013905 -0.000021763 0.000025373 -0.000028275 0.000001427 -0.000013248 -0.000031631 0.000002824 0.000034698 0.000072112 -0.000035971 0.000070168 -0.000011552 0.000037452 -0.000019814 -0.000033327 -0.000029247 -0.000056758 0.000082838 -0.000041943 -0.000022689 0.000004958 0.000051115 -0.000000961 0.000034775 -0.000070475 0.000032520 0.000015535 -0.000012520 0.000009182 -0.000030102 0.000004518 0.000030852 -0.000018890 0.000008555 288.1741999999998 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000015503 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24613.inp" -scrdir="/scratch/" chk=000015503-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 000015503 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000557 0.000128 0.031203 0.008212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.383181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.8091926031 244 576 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 288.1741999999998 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278471 0.000000 6.278690 7.176604 0.000000 4.803011 6.319107 2.285933 0.000000 4.229701 2.598083 6.385920 6.408632 0.000000 5.616038 3.889603 6.972224 7.378035 1.386719 0.000000 1.286463 1.319453 6.062943 5.032406 2.945259 4.331937 0.000000 5.028172 6.107844 1.294531 1.292388 5.688874 6.491900 4.922194 0.000000 3.702511 2.860884 5.038600 5.058178 1.377063 2.394311 2.545226 4.311823 0.000000 2.375853 2.388990 4.792653 4.180522 2.463503 3.730374 1.460095 3.770699 1.446501 0.000000 4.840498 4.290230 4.165021 4.808743 2.445412 2.807775 3.825859 3.775859 1.434353 2.464999 0.000000 7.801286 5.796032 9.114185 9.725310 3.660817 2.388661 6.521749 8.773826 4.782931 6.096115 5.006391 0.000000 2.735636 3.644875 3.633095 2.768249 3.749847 4.883013 2.446133 2.477327 2.488807 1.412732 2.841001 7.271503 0.000000 4.134426 4.809808 2.369276 2.375923 4.215275 5.053244 3.734085 1.473634 2.838215 2.423662 2.433662 7.371673 1.398861 0.000000 6.345284 4.311682 8.301774 8.629499 2.313568 1.331887 5.073568 7.791248 3.581031 4.776857 4.138501 1.484676 6.041898 6.338278 0.000000 5.019106 5.081674 2.774130 3.663283 3.717144 4.199087 4.287777 2.502804 2.462246 2.828778 1.391337 6.365101 2.462903 1.424869 5.529622 0.000000 8.807921 6.671366 10.492340 11.050185 4.837331 3.686278 7.554446 10.128822 6.054271 7.296356 6.374775 1.423521 8.533833 8.712688 2.538419 7.739933 0.000000 8.401642 6.609178 8.709899 9.633085 4.183644 2.805270 7.120539 8.563196 5.011308 6.428510 4.833387 1.427138 7.422657 7.260811 2.523557 6.075001 2.447276 0.000000 6.022417 3.778739 9.145164 9.119402 2.770972 2.502035 4.848777 8.454989 4.145399 5.001939 5.083722 2.622198 6.389316 6.981636 1.519665 6.432234 3.050440 3.903560 0.000000 10.161079 8.056938 11.373410 12.128210 6.094475 4.839162 8.895164 11.132426 7.228217 8.538622 7.359447 2.464920 9.714279 9.762327 3.832057 8.676237 1.411848 2.822545 4.455520 0.000000 9.807110 8.001245 9.753152 10.851283 5.586593 4.204297 8.525961 9.728626 6.377630 7.807127 6.072167 2.464507 8.751853 8.490423 3.818720 7.229517 2.823207 1.406901 5.073323 2.444478 0.000000 10.616369 8.648444 11.047122 12.045909 6.414563 5.053734 9.331458 10.960281 7.373825 8.769398 7.238253 2.853314 9.818668 9.671767 4.337885 8.460988 2.450291 2.449405 5.304194 1.412968 1.417041 0.000000 5.805299 4.944327 4.841622 5.787412 2.649760 2.429082 4.701398 4.670229 2.164173 3.443683 1.091109 4.296754 3.931807 3.435944 3.709627 2.170524 5.681866 3.915132 4.908031 6.536998 5.076739 6.290910 0.000000 2.379904 3.954486 3.984936 2.449298 4.635220 5.856497 2.640052 2.701235 3.477492 2.175639 3.933879 8.239890 1.092882 2.173168 6.948490 3.456305 9.462497 8.462760 7.135614 10.684733 9.807677 10.847107 5.024680 0.000000 6.076658 6.161375 2.425446 3.980643 4.614601 4.863087 5.379658 2.697025 3.461673 3.921358 2.172676 6.825333 3.438400 2.175233 6.184343 1.093127 8.207181 6.322651 7.236191 9.009126 7.333881 8.631826 2.532190 4.340480 0.000000 3.754568 1.756260 7.041723 6.751974 1.041358 2.159805 2.502022 6.202837 2.046675 2.587311 3.353135 4.078286 3.993446 4.749925 2.603280 4.507584 5.058210 4.857755 2.438478 6.409730 6.248841 6.922283 3.678343 4.698719 5.482572 0.000000 8.665374 6.446805 10.980356 11.338187 4.989472 4.057522 7.461387 10.505883 6.297743 7.408041 6.829576 2.193260 8.720207 9.058006 2.776415 8.213216 1.094854 3.448904 2.716056 2.161995 3.917671 3.431763 6.269100 9.575359 8.785900 4.990812 0.000000 7.876494 6.291354 7.706077 8.714617 3.753523 2.463909 6.619822 7.611595 4.335900 5.767005 3.957708 2.173262 6.637325 6.358406 2.713902 5.126254 3.433541 1.093687 4.198986 3.916169 2.178254 3.444488 2.994799 7.699650 5.318290 4.581635 4.349836 0.000000 7.006920 4.736769 10.202081 10.210896 3.848931 3.403570 5.874530 9.536793 5.225504 6.090129 6.103320 2.726021 7.480168 8.063249 2.185004 7.469520 2.636216 4.106981 1.097806 3.965159 5.058875 5.009447 5.832239 8.214893 8.232413 3.517556 2.032905 4.635874 0.000000 5.665769 3.447003 9.120715 8.956208 2.863186 2.890852 4.552987 8.366312 4.148409 4.840646 5.190615 3.324903 6.224638 6.910988 2.184796 6.479587 3.657689 4.605160 1.107999 5.054555 5.773454 5.966831 5.137032 6.900660 7.333771 2.359099 3.172196 4.868196 1.784622 0.000000 5.438037 3.218353 8.972519 8.775023 2.694443 2.806377 4.328144 8.199850 3.979313 4.640136 5.061968 3.386004 6.032409 6.743592 2.176996 6.342029 3.942907 4.506609 1.107999 5.306443 5.732498 6.073607 5.048918 6.697997 7.215698 2.145971 3.653995 4.629001 1.771034 1.782781 0.000000 10.960665 8.796763 12.423787 13.129506 7.001016 5.806303 9.714863 12.157247 8.186707 9.455007 8.388456 3.452839 10.669367 10.773294 4.709331 9.716757 2.172969 3.917862 5.089180 1.095340 3.439441 2.178692 7.591340 11.614340 10.069814 7.219051 2.478229 5.011473 4.420662 5.610040 5.955421 0.000000 10.375256 8.709081 9.674233 10.969091 6.205770 4.851809 9.110970 9.789290 6.819396 8.258779 6.299707 3.453983 9.072995 8.652864 4.692464 7.319629 3.918683 2.170108 6.032174 3.438102 1.095499 2.181148 5.246841 10.150267 7.266379 6.966924 5.013163 2.508332 6.090766 6.734925 6.620821 4.346636 0.000000 11.702203 9.743689 11.888935 12.993977 7.491831 6.122426 10.416621 11.875865 8.414156 9.823020 8.198800 3.948754 10.837660 10.626984 5.433322 9.373245 3.443249 3.441986 6.373238 2.180680 2.184795 1.095445 7.212317 11.878597 9.464199 8.015974 4.333160 4.351198 6.016198 7.025394 7.139006 2.513269 2.516029 0.000000 C14H12N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:19,22,20,21,17,18,16,11,13,15,12,14,9,10,6,5,8,7,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:34O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;s5;s7s9;s9;;s10;s8s13;s6s12;s11s14;s12;s12;s15;s17;s18;s20s21;s11;s13;s16;s5;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5315799 0.1199555 0.0982385 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= 12246 NPrTT= 64044 LenC2= 9947 LenP2D= 31758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1058.51030606787 -1058.62295167618 -0.112645608318 -1052.75734446663 5.865607209557 -1058.59905270999 -5.841708243363 -1058.77110775969 -0.172055049698 -1058.97753064446 -0.206422884777 -1058.65296718561 0.324563458858 -1059.07161013572 -0.418642950118 -1059.09426776518 -0.022657629455 -1059.09731904569 -0.003051280509 -1059.10143223696 -0.004113191273 -1059.10180033923 -0.000368102273 -1059.10190494502 -0.000104605789 -1059.10191676470 -0.000011819675 -1059.10192279914 -0.000006034440 -1059.10193766693 -0.000014867794 -1059.10192859151 0.000009075416 -1059.10193818957 -0.000009598054 -1059.10193900289 -0.000000813321 -1059.10193907655 -0.000000073664 -1059.10193908988 -0.000000013332 -1059.10193911613 -0.000000026245 -1059.10193911761 -0.000000001478 -1059.10193911798 -0.000000000371 -1059.10193911804 -0.000000000065 -1059.10193912 25 1.054343990679e+03 -5.729568943764e+03 1.987313821364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084228. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.63D+03 3.84D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.56D+03 9.87D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.89D+00 1.53D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.46D-03 4.61D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.79D-07 7.95D-05. 24 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.77D-11 1.19D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.43D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.326 1.778 248.382 -5.423 4.905 80.548 1073.976 17.500 636.751 -17.819 11.047 126.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2747.600S 2017-04-22T03:28:42.000+02:00 -18.81642 -18.81564 -18.80193 -18.80161 -14.22730 -14.21389 -14.09533 -14.06302 -10.01268 -10.00184 -9.98775 -9.98396 -9.96292 -9.95792 -9.94867 -9.94481 -9.93224 -9.93043 -9.92973 -9.92896 -9.92752 -9.92631 -1.12196 -1.11089 -0.97835 -0.96331 -0.95561 -0.85912 -0.82283 -0.79570 -0.77622 -0.74201 -0.71581 -0.69829 -0.68661 -0.67586 -0.65001 -0.61595 -0.58289 -0.56771 -0.56405 -0.54296 -0.52339 -0.50412 -0.49087 -0.48547 -0.48178 -0.47822 -0.47153 -0.46563 -0.44881 -0.43373 -0.43181 -0.42815 -0.42678 -0.41577 -0.41052 -0.40324 -0.39932 -0.39476 -0.37154 -0.36312 -0.35859 -0.34817 -0.33119 -0.32283 -0.29977 -0.28656 -0.28560 -0.28099 -0.26864 -0.26641 -0.25951 -0.25847 -0.25015 -0.24756 -0.24076 -0.21488 -0.15476 -0.14128 -0.10025 -0.06854 -0.05920 -0.04651 -0.01961 0.02915 0.04446 0.06436 0.06934 0.07042 0.07823 0.09275 0.09324 0.10298 0.11431 0.11764 0.12294 0.12345 0.12780 0.13489 0.14093 0.14364 0.15147 0.16096 0.16561 0.17020 0.18411 0.19289 0.19758 0.20156 0.21337 0.22028 0.22725 0.23217 0.23500 0.24393 0.26084 0.26297 0.26513 0.27521 0.28470 0.28835 0.29433 0.29869 0.30720 0.30925 0.31079 0.32100 0.32425 0.33012 0.34005 0.34221 0.35217 0.35310 0.36097 0.36239 0.36577 0.37099 0.37474 0.37747 0.38340 0.38682 0.39342 0.40724 0.40914 0.41418 0.42122 0.43041 0.44670 0.45602 0.46119 0.46860 0.47781 0.48393 0.49245 0.52066 0.52795 0.53588 0.54443 0.55356 0.56683 0.57141 0.57949 0.58831 0.59430 0.59952 0.60526 0.61609 0.61918 0.64073 0.64893 0.65484 0.66428 0.66769 0.67875 0.68185 0.69796 0.71088 0.72013 0.73698 0.78517 0.79549 0.80767 0.82481 0.84278 0.87231 0.88504 0.89639 0.91121 0.92091 0.93168 0.94738 0.95584 0.97719 0.97947 1.00291 1.03407 1.04798 1.06188 1.07732 1.07900 1.08664 1.09935 1.10608 1.15820 1.16029 1.18901 1.22563 1.25101 1.27432 1.30303 1.33385 1.36656 1.38768 1.40867 1.43785 1.46582 1.51746 1.55904 1.60352 1.73968 1.77407 22.20966 22.28593 22.48781 22.52257 22.53405 22.54303 22.57064 22.60053 22.61131 22.65752 22.66315 22.67070 22.72747 22.75572 31.32269 31.35122 31.46244 31.52786 41.44419 41.44734 41.53863 41.56414 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 O O O O 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 -0.186697 -0.272198 -0.211232 -0.205849 -0.426061 -0.056915 0.023473 0.016057 0.303490 0.257067 -0.288270 0.326377 -0.497575 0.446674 0.088182 -0.367904 -0.362689 -0.346233 -0.792951 -0.237541 -0.225868 -0.228097 0.293912 0.335975 0.292859 0.376456 0.220524 0.261179 0.252783 0.257677 0.251410 0.232509 0.233257 0.236220 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 C C C C C C C C C C C C C C -0.186697 -0.272198 -0.211232 -0.205849 -0.049605 -0.056915 0.023473 0.016057 0.303490 0.257067 0.005642 0.326377 -0.161600 0.446674 0.088182 -0.075045 -0.142165 -0.085053 -0.031081 -0.005033 0.007390 0.008123 0.00000 -3.66888461e+00 -5.93577831e-02 1.18693014e-02 4.88326240e+02 1.77777710e+00 2.48381639e+02 -5.42337997e+00 4.90523650e+00 8.05480319e+01 -3.5634 0.0005 0.0008 0.0008 3.1484 4.9786 21.9151 32.7364 45.5914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9071 32.7044 45.5910 53.9703 63.2815 78.3172 113.5515 136.4511 144.0091 156.4924 164.0605 178.2003 212.4849 286.7022 302.1733 323.4988 353.3004 367.2278 391.8026 401.8570 410.3430 439.6489 462.5158 488.0806 513.2943 515.3476 571.6119 599.2249 613.0429 615.7384 650.2798 652.6936 677.7647 694.0323 705.7491 723.5559 749.1721 754.5257 775.4340 838.7691 846.7147 849.6645 861.4779 891.5381 930.2410 963.4111 963.7495 982.4698 988.2669 1003.1142 1009.9949 1022.1517 1027.5520 1046.6812 1070.0292 1079.9801 1099.2403 1101.5353 1136.9472 1166.3570 1175.5343 1194.6065 1211.1804 1232.5393 1298.0663 1309.8170 1319.3064 1342.5312 1361.7174 1381.5309 1387.8886 1395.8572 1431.9997 1447.6861 1459.7522 1478.4270 1482.8655 1493.0888 1521.7365 1523.8911 1580.6261 1585.8867 1609.4244 1621.7825 2973.8000 3042.2661 3130.6074 3133.6439 3139.9717 3152.6191 3164.2520 3174.6347 3179.9976 3189.7853 3202.2887 3213.2918 4.1685 6.0852 6.8415 6.4967 6.8440 8.4187 4.7778 1.7032 3.0988 8.2883 4.1978 4.6570 7.0658 5.4082 5.9375 4.8198 4.7821 11.8649 5.0339 2.9384 6.6704 4.0726 5.2418 5.4860 5.5688 4.0362 2.9706 4.8457 6.2510 6.2650 7.7184 6.4654 9.9748 1.7400 7.8249 4.9577 5.3800 9.4798 1.8196 1.1962 2.3990 1.6574 1.3880 6.5244 1.4127 3.0366 1.4069 1.5134 4.3501 1.3370 1.3185 2.2716 1.6760 2.2969 1.9570 2.9468 2.7511 2.4380 1.3403 9.8617 1.0552 1.1226 5.3595 1.8244 2.3391 2.4554 1.6836 4.4099 6.9904 6.6919 4.2179 1.2259 2.3320 5.3247 1.3775 1.4857 2.4014 1.6737 2.9726 4.6212 4.9434 4.8388 6.0281 7.2704 1.0422 1.0971 1.0865 1.0921 1.0884 1.0929 1.0962 1.0995 1.0898 1.0920 1.0958 1.0789 0.0012 0.0038 0.0084 0.0111 0.0161 0.0304 0.0363 0.0187 0.0379 0.1196 0.0666 0.0871 0.1880 0.2619 0.3194 0.2972 0.3517 0.9427 0.4553 0.2796 0.6618 0.4638 0.6607 0.7700 0.8645 0.6316 0.5719 1.0251 1.3842 1.3995 1.9230 1.6228 2.6997 0.4938 2.2963 1.5292 1.7791 3.1798 0.6446 0.4958 1.0134 0.7050 0.6069 3.0554 0.7203 1.6606 0.7699 0.8607 2.5032 0.7926 0.7924 1.3983 1.0426 1.4826 1.3202 2.0250 1.9586 1.7429 1.0207 7.9044 0.8592 0.9439 4.6322 1.6330 2.3222 2.4820 1.7266 4.6831 7.6371 7.5252 4.7870 1.4073 2.8175 6.5749 1.7294 1.9133 3.1111 2.1984 4.0557 6.3229 7.2767 7.1702 9.1997 11.2666 5.4303 5.9825 6.2738 6.3182 6.3224 6.3997 6.4669 6.5290 6.4928 6.5460 6.6206 6.5632 0.2914 1.0930 0.3781 0.0754 0.2332 0.1736 7.3143 2.7110 0.7089 2.1929 1.7783 0.7580 2.9196 0.9779 0.2628 0.1679 2.7140 1.2828 5.2808 0.5466 14.1099 1.2082 2.0073 1.5388 6.6617 13.3912 9.6357 9.6791 1.4206 0.6142 13.7641 8.0436 10.4135 48.5495 8.8915 2.9009 13.3751 3.6798 54.3333 105.4360 8.1530 2.4984 12.2927 3.8631 4.5839 14.7185 24.8497 2.0748 1.3512 0.4656 0.0684 5.6735 2.2143 6.0971 15.2340 45.6876 62.4290 21.7299 55.1772 373.3188 0.5047 10.0369 566.3595 145.2822 74.0228 33.6669 24.4525 319.0777 42.1552 0.1873 62.2204 22.0545 6.8577 2.6792 27.7673 52.5506 3.9544 133.5784 5.2524 69.5309 85.9539 72.2005 7.0066 463.5297 6.2047 8.1461 7.4758 10.0233 0.6670 24.8339 31.0033 20.5451 3.4377 20.8338 0.0851 68.6243 8 8 8 8 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 0.00 0.01 0.14 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.03 0.05 -0.20 0.02 -0.06 0.21 0.01 0.00 -0.15 -0.03 0.05 -0.15 0.02 -0.06 0.26 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 0.00 0.05 0.00 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