Gaussian 09 GINC-KIMIK2020 CBGUSER 000131798 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.21139999999986 0 1 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18047.inp" -scrdir="/scratch/" chk=000131798.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 000131798 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 2 3 7 20 4 20 21 22 8 9 23 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 21 22 32 1.3106 1.3103 1.4983 1.3355 1.3274 1.3632 1.1619 1.162 1.4913 1.5388 1.1033 1.3949 1.3949 1.3718 1.3717 1.3949 1.0869 1.395 1.0852 1.3949 1.0853 1.3948 1.0834 1.3948 1.0874 1.3948 1.0874 1.3949 1.0874 1.3949 1.0875 1.429 1.4289 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 3 1 1 1 8 8 9 7 7 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 4 1 1 1 2 3 4 7 7 7 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 20 20 20 3 7 7 20 4 20 8 9 23 9 23 23 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 21 21 17 22 22 4 32 32 120.4221 119.8011 119.7768 97.134 102.3691 105.9922 113.7687 111.3429 101.8271 117.4055 105.4071 105.2318 120.0207 119.9808 119.9985 118.298 118.2667 123.4353 120.004 120.8205 119.1752 118.2787 122.0957 119.6253 119.9994 122.1252 117.8686 118.2869 123.5502 118.1575 119.9945 119.1408 120.8646 119.9993 119.1344 120.8663 119.9987 119.1588 120.8422 119.9999 119.1606 120.8393 120.0048 119.9857 120.0094 119.9998 119.9894 120.0108 114.0826 121.904 124.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 5 6 5 6 21 22 21 22 18 19 18 19 28 29 28 29 -1 -1 -2 -2 180.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9944 179.9994 180.0045 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 3 7 2 7 2 2 2 3 3 3 1 1 1 3 3 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 3 3 7 7 7 7 7 7 20 20 4 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 4 4 8 9 23 8 9 23 4 32 20 2 32 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 21 16 21 17 22 17 22 14 21 14 21 15 22 15 22 -0.0373 -179.9594 0.0351 179.9572 -84.7175 139.8797 28.1634 95.36 -40.0428 -151.7591 0.0244 -179.9848 -0.0143 -0.007 -179.9976 141.9114 -38.1512 -85.5344 94.403 31.1996 -148.863 -79.0241 100.9239 147.3446 -32.7074 30.5155 -149.5365 179.9391 0.1091 0.0018 -179.8283 -179.9313 -0.8927 0.0061 179.0447 179.9444 0.0969 -0.0006 -179.8481 -179.9361 -0.7944 0.009 179.1507 -0.0041 -179.9717 179.8286 -0.1389 -0.0017 -179.9864 179.8496 -0.1351 -0.0115 179.8147 -179.0905 0.7358 -0.0149 179.8347 -179.2036 0.646 -0.0013 179.9064 179.9656 -0.1267 -0.0044 179.9079 179.9801 -0.1076 0.0091 -179.8985 -179.8142 0.2782 0.0128 -179.8995 -179.8342 0.2536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 10089 LenP2D= 32982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00075238 0.00000032 0.00000022 0.00000000 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 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 D75 2.59803 2.63717 2.81211 2.57878 2.56592 2.62855 2.25954 2.25949 2.89467 2.90646 2.08656 2.67997 2.67831 2.67856 2.67519 2.65879 2.07172 2.66005 2.07191 2.66220 2.06843 2.65978 2.06717 2.68711 2.06771 2.68671 2.06760 2.68538 2.06804 2.68731 2.06765 2.72161 2.72205 2.05068 1.98257 2.12807 2.17215 1.77088 1.83423 1.86217 1.96608 1.92317 1.79558 1.99049 1.89018 1.88597 2.05535 2.14745 2.07991 2.07304 2.12682 2.08320 2.10965 2.09190 2.08163 2.10688 2.09119 2.08510 2.10090 2.09341 2.08884 2.10220 2.09500 2.08598 2.09138 2.10289 2.08889 2.09029 2.10466 2.08824 2.09935 2.09755 2.08628 2.09566 2.10133 2.08620 2.08516 2.09730 2.10072 2.08814 2.09652 2.09852 1.97490 2.15150 2.15678 3.13978 3.14434 3.14484 3.13980 -0.00565 -3.11817 0.00688 3.11856 -1.97248 2.06624 0.05882 1.20142 -1.04305 -3.05046 0.00234 3.14092 -0.00489 0.00169 -3.13688 2.55953 -0.61541 -1.51475 1.59350 0.58553 -2.58941 -1.55241 1.57208 2.49968 -0.65901 0.39705 -2.76165 3.10893 -0.03261 -0.00065 3.14099 -3.11214 0.03709 -0.00434 -3.13829 3.12599 -0.00980 0.00106 -3.13473 -3.12389 0.01844 0.00051 -3.14035 0.00323 3.13827 -3.13842 -0.00337 -0.00113 3.13992 3.13467 -0.00747 0.00673 -3.13580 3.14071 -0.00183 -0.00198 3.13915 3.13888 -0.00318 -0.00085 3.13710 -3.13595 0.00200 -0.00035 3.13825 -3.14140 -0.00280 -0.00411 3.14113 3.13842 0.00047 0.00190 -3.13670 -3.13924 0.00535 -0.00034 -0.00015 -0.00005 0.00018 -0.00019 -0.00014 0.00023 0.00022 -0.00014 0.00002 -0.00006 -0.00004 -0.00010 -0.00011 0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00014 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00012 0.00015 -0.00003 -0.00003 0.00034 -0.00030 -0.00022 0.00018 0.00006 -0.00004 0.00009 -0.00005 0.00012 -0.00017 0.00005 0.00008 -0.00008 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00012 -0.00005 -0.00007 0.00005 -0.00028 -0.00014 0.00005 0.00004 0.00001 0.00002 0.00005 -0.00004 0.00004 -0.00001 -0.00007 0.00001 -0.00004 -0.00008 0.00002 -0.00007 0.00010 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00020 -0.00019 -0.00003 -0.00001 -0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00008 -0.00038 0.00001 0.00011 0.00010 -0.00022 0.00007 0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00018 0.00005 0.00011 0.00013 0.00012 0.00010 0.00002 -0.00012 0.00020 0.00009 -0.00016 -0.00003 -0.00009 0.00002 0.00007 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00008 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00017 0.00013 0.00004 -0.00067 -0.00069 -0.00083 0.00050 0.00021 0.00061 0.00016 -0.00024 0.00030 0.00026 0.00024 0.00074 0.00071 0.00068 -0.00052 0.00021 -0.00046 0.00065 -0.00008 -0.00010 0.00006 -0.00017 -0.00001 -0.00026 -0.00010 0.00090 0.00093 0.00091 0.00093 0.00107 0.00109 0.00009 0.00018 -0.00007 0.00003 -0.00019 0.00024 -0.00003 0.00039 -0.00006 -0.00004 -0.00008 -0.00006 0.00006 0.00011 0.00008 0.00013 0.00012 0.00007 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00006 0.00026 -0.00036 -0.00017 -0.00002 0.00003 -0.00007 -0.00002 -0.00009 -0.00015 -0.00003 -0.00010 0.00003 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2.68671 2.06760 2.68537 2.06803 2.68727 2.06765 2.72163 2.72205 2.05067 1.98239 2.12812 2.17226 1.77101 1.83435 1.86227 1.96610 1.92305 1.79578 1.99057 1.89002 1.88594 2.05526 2.14747 2.07998 2.07300 2.12682 2.08323 2.10961 2.09194 2.08164 2.10684 2.09121 2.08512 2.10085 2.09338 2.08892 2.10218 2.09505 2.08596 2.09137 2.10286 2.08894 2.09030 2.10464 2.08824 2.09936 2.09751 2.08631 2.09566 2.10130 2.08622 2.08517 2.09733 2.10068 2.08815 2.09649 2.09855 1.97473 2.15163 2.15683 3.13911 3.14365 3.14401 3.14030 -0.00543 -3.11756 0.00704 3.11831 -1.97218 2.06650 0.05906 1.20216 -1.04234 -3.04978 0.00182 3.14112 -0.00535 0.00234 -3.13696 2.55943 -0.61534 -1.51492 1.59349 0.58527 -2.58951 -1.55151 1.57301 2.50059 -0.65808 0.39812 -2.76055 3.10901 -0.03243 -0.00072 3.14103 -3.11233 0.03733 -0.00436 -3.13790 3.12593 -0.00984 0.00098 -3.13479 -3.12383 0.01855 0.00059 -3.14022 0.00335 3.13834 -3.13839 -0.00340 -0.00110 3.13994 3.13468 -0.00747 0.00680 -3.13555 3.14035 -0.00199 -0.00201 3.13918 3.13880 -0.00320 -0.00094 3.13695 -3.13598 0.00191 -0.00032 3.13823 -3.14136 -0.00281 -0.00411 3.14119 3.13822 0.00034 0.00187 -3.13668 -3.13932 0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000081 0.003111 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.744362e-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 1 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 2 3 7 20 4 20 21 22 8 9 23 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 21 22 32 1.3748 1.3955 1.4881 1.3646 1.3578 1.391 1.1957 1.1957 1.5318 1.538 1.1042 1.4182 1.4173 1.4174 1.4157 1.407 1.0963 1.4076 1.0964 1.4088 1.0946 1.4075 1.0939 1.422 1.0942 1.4217 1.0941 1.421 1.0944 1.4221 1.0942 1.4402 1.4404 1.0852 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 2 2 3 1 1 3 1 1 1 8 8 9 7 7 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 4 1 1 1 2 3 4 7 7 7 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 20 20 20 3 7 7 20 4 20 8 9 23 9 23 23 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 21 21 17 22 22 4 32 32 113.5928 121.9292 124.4552 101.4639 105.0937 106.6947 112.6483 110.1896 102.8789 114.0464 108.2995 108.0582 117.7631 123.04 119.1699 118.7763 121.858 119.3585 120.874 119.8572 119.2687 120.715 119.8164 119.4677 120.373 119.9437 119.6819 120.4473 120.0346 119.518 119.8271 120.487 119.6848 119.7649 120.5879 119.6471 120.2839 120.181 119.535 120.0724 120.3972 119.5304 119.4709 120.1666 120.3621 119.6416 120.1215 120.2366 113.1535 123.2717 123.5746 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A52 A53 A54 5 6 5 21 22 21 18 19 18 28 29 28 -1 -1 -2 179.896 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 180.1574 180.1858 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 3 7 2 7 2 2 2 3 3 3 1 1 1 3 3 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 3 3 7 7 7 7 7 7 20 20 4 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 20 20 4 4 8 9 23 8 9 23 4 32 20 2 32 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 21 16 21 17 22 17 22 14 21 14 21 15 22 15 -0.3235 -178.6581 0.3942 178.6801 -113.0146 118.3867 3.3704 68.8363 -59.7624 -174.7787 0.134 179.9613 -0.28 0.0966 -179.7301 146.6502 -35.2602 -86.7886 91.301 33.5482 -148.3622 -88.9467 90.0735 143.2211 -37.7587 22.7492 -158.2306 178.1284 -1.8683 -0.0375 179.9657 -178.3124 2.1253 -0.2484 -179.8108 179.1058 -0.5614 0.0607 -179.6065 -178.9855 1.0568 0.0291 -179.9286 0.185 179.8099 -179.8182 -0.1933 -0.0649 179.9039 179.6035 -0.4277 0.3857 -179.6682 179.9492 -0.1047 -0.1136 179.86 179.8443 -0.182 -0.0487 179.7428 -179.6767 0.1148 -0.0198 179.8086 -179.9889 -0.1605 -0.2353 179.9736 179.8182 0.0272 0.1087 -179.7195 -179.8652 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.21139999999986 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310579 0.000000 1.310331 2.274587 0.000000 2.055266 2.264431 1.327399 0.000000 7.600520 7.983261 8.146860 8.901502 0.000000 7.547274 8.661590 7.261807 8.321955 11.743128 0.000000 1.498299 2.431941 2.431435 3.494929 6.871967 6.871980 0.000000 2.504026 3.230602 3.318043 4.328519 5.380636 7.673429 1.491331 0.000000 2.508196 3.630834 2.861997 4.096594 7.702149 5.333177 1.538804 2.589318 0.000000 3.707707 4.203866 4.661139 5.635727 4.836341 8.135067 2.500256 1.394878 3.385771 0.000000 3.200235 4.077235 3.564474 4.600450 8.929138 4.836423 2.500204 3.764724 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15935 0.83066 0.86709 0.63374 1.07285 1.00377 0.98223 0.34028 0.12238 0.12728 1.16001 0.82996 0.91665 0.81918 0.92440 0.86960 1.07147 0.24877 -0.05549 0.23625 1.16019 0.82976 0.93162 0.85433 0.91595 0.98610 0.90401 0.23225 0.06114 0.13135 1.16000 0.83003 0.91557 0.78543 0.89782 0.89377 1.07215 0.25489 0.03858 0.24560 1.16038 0.82964 0.94881 0.74883 1.02293 0.88433 0.82591 0.16468 0.19801 0.20383 1.16038 0.82965 0.94872 0.74891 1.01344 0.89050 0.82938 0.16490 0.19572 0.20655 1.17426 0.81376 0.72407 0.74151 0.91999 0.77620 0.93694 0.02617 0.03827 0.19367 1.17432 0.81383 0.75836 0.36863 0.87035 0.83509 0.91570 -0.08373 0.03359 -0.21180 1.17433 0.81383 0.75885 0.34757 0.88449 0.85442 0.88361 -0.13885 -0.01893 -0.09721 1.17433 0.81398 0.75136 0.55372 0.88948 0.82938 0.92151 0.13522 0.16047 0.19727 1.17430 0.81397 0.75110 0.54774 0.91704 0.85648 0.88161 0.05073 0.21285 0.21421 1.17432 0.81396 0.75088 0.55051 0.89115 0.83772 0.91539 0.09321 0.21163 0.15151 1.17431 0.81392 0.75449 0.53983 0.93849 0.84377 0.86956 0.13403 0.11767 0.16313 1.17436 0.81397 0.75426 0.56571 0.88650 0.83162 0.90932 0.12958 0.20948 0.10841 1.17436 0.81396 0.75388 0.56813 0.93810 0.82969 0.85929 0.18370 0.13116 0.13796 1.17436 0.81395 0.75390 0.56964 0.88996 0.81268 0.92371 0.13204 0.15479 0.16503 1.17436 0.81394 0.75428 0.56942 0.90536 0.85089 0.87012 0.06425 0.21100 0.18735 1.17426 0.81402 0.75795 0.36926 0.86617 0.85809 0.93164 -0.01306 0.06081 -0.23382 1.17426 0.81401 0.75835 0.36691 0.88995 0.86793 0.89853 -0.10008 0.01767 -0.10748 1.17437 0.81426 0.80213 0.42162 0.83045 0.96819 0.82443 0.19795 0.10454 0.15015 1.17453 0.81357 0.78451 0.30013 0.92456 0.83927 0.80562 0.16639 0.20337 0.25371 1.17453 0.81357 0.78449 0.30131 0.91921 0.84328 0.80674 0.17969 0.20593 0.23759 0.51198 0.24058 0.51790 0.23071 0.51834 0.22319 0.51681 0.20733 0.51835 0.21487 0.51585 0.21727 0.51634 0.21689 0.51603 0.21539 0.51630 0.21775 0.51146 0.20275 -0.6140 2.1687 -3.5064 4.1683 -180.3039 -137.4996 -119.7529 -0.3926 -7.1817 -3.0641 -34.4518 8.3525 26.0992 -0.3926 -7.1817 -3.0641 29.1690 55.7631 -8.8376 -20.6306 196.0110 -61.3579 -8.3259 -28.2569 -30.6704 -27.0767 -9805.9274 -2885.2303 -638.2042 39.5188 -83.9565 -51.8916 -74.7229 -9.2378 -13.3818 -2277.8462 -1199.8164 -675.4379 155.7189 -6.0749 10.1911 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 0 276.21139999999986 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.374817 0.000000 1.395532 2.318061 0.000000 2.185877 2.299940 1.357828 0.000000 7.757617 8.619155 7.997836 8.979156 0.000000 7.640526 8.536689 7.683594 8.616194 11.759282 0.000000 1.488102 2.503711 2.551820 3.626860 7.007878 7.011067 0.000000 2.513238 3.538083 3.220329 4.366083 5.477933 7.790883 1.531793 0.000000 2.481898 3.547870 3.101992 4.266525 7.733587 5.473572 1.538033 2.575252 0.000000 3.740031 4.546694 4.613114 5.711154 4.911068 8.228915 2.526157 1.418182 3.361182 0.000000 3.302261 3.976532 4.052647 4.980920 8.948663 4.912208 2.544322 3.791533 1.417431 4.326050 0.000000 2.985536 4.087851 3.106229 4.217180 4.918320 8.375168 2.592780 1.417302 3.471656 2.445266 4.838304 0.000000 3.351738 4.613549 3.450116 4.732956 7.500932 4.913882 2.582260 3.034414 1.415652 3.850093 2.445554 3.473565 0.000000 4.915527 5.734197 5.603974 6.693488 3.568142 9.160620 3.835513 2.457365 4.611375 1.406974 5.646733 2.831127 4.819064 0.000000 4.543283 5.253902 5.045182 5.960662 9.832534 3.569335 3.849719 4.961555 2.455353 5.437061 1.407638 5.891211 2.830564 6.660103 0.000000 4.363770 5.372805 4.438914 5.466219 3.572026 9.296564 3.877649 2.452044 4.693047 2.820938 6.050496 1.408775 4.524071 2.455517 7.039153 0.000000 4.576825 5.751268 4.569570 5.751101 8.528468 3.569139 3.872498 4.405152 2.450411 5.063437 2.823908 4.825433 1.407494 5.970018 2.458352 5.771333 0.000000 5.174095 6.089335 5.539119 6.596208 2.635908 9.666194 4.372281 2.842026 5.169555 2.447799 6.400597 2.454197 5.110739 1.421956 7.382654 1.421039 6.290266 0.000000 5.072809 6.027706 5.266692 6.303649 9.647759 2.636110 4.375010 5.214817 2.837476 5.752628 2.447422 5.890875 2.451373 6.804889 1.421746 6.925346 1.422063 7.339692 0.000000 2.120873 1.364633 2.205366 1.390971 9.291595 9.059219 3.560999 4.471283 4.429709 5.641618 4.906186 4.657807 5.258621 6.725413 6.034766 5.917625 6.323572 6.850105 6.668993 0.000000 6.580165 7.461933 6.865752 7.877531 1.195698 10.781427 5.812315 4.282236 6.563850 3.765202 7.786084 3.771489 6.393377 2.480806 8.708494 2.482444 7.481935 1.440214 8.578243 8.168375 0.000000 6.468845 7.387209 6.566401 7.540704 10.774112 1.195668 5.815407 6.616999 4.277915 7.091972 3.765020 7.235676 3.768544 8.071414 2.480264 8.201881 2.481971 8.589729 1.440445 7.955311 9.756617 0.000000 2.041097 2.463852 3.364367 4.197754 7.408130 7.411816 1.104157 2.151200 2.153498 2.632103 2.609051 3.414734 3.434531 4.017852 4.004977 4.568629 4.586570 4.817858 4.819776 3.759367 6.228435 6.231324 0.000000 4.042906 4.669879 5.120818 6.165516 5.726926 8.050582 2.708162 2.182014 3.384696 1.096309 4.011772 3.440443 4.118481 2.165577 5.112526 3.917239 5.196182 3.437952 5.627033 5.908868 4.643780 6.932441 2.412580 0.000000 3.359496 3.658358 4.354431 5.084558 9.342719 5.731414 2.731981 4.090710 2.180978 4.511785 1.096406 5.268937 3.439825 5.896519 2.168408 6.496595 3.920299 6.770960 3.439178 4.706080 8.171454 4.645903 2.363650 4.024307 0.000000 2.706933 3.842732 2.354742 3.412168 5.735343 8.317773 2.819173 2.180714 3.579952 3.439534 4.946470 1.094568 3.475329 3.925689 5.943190 2.170225 4.779579 3.443688 5.879029 4.110974 4.650269 7.194930 3.773934 4.348623 5.421032 0.000000 3.452407 4.813918 3.314337 4.653475 6.704087 5.728928 2.798216 2.750000 2.179652 3.665396 3.439241 2.761397 1.093898 4.400125 3.924456 3.678959 2.166753 4.410770 3.440064 5.347962 5.627201 4.646207 3.804319 4.209967 4.347094 2.721451 0.000000 5.862399 6.590964 6.642399 7.716838 3.545239 9.675919 4.702724 3.449842 5.399680 2.176905 6.285389 3.925302 5.645118 1.094185 7.241872 3.446381 6.690414 2.181796 7.426274 7.657231 2.703655 8.629241 4.711144 2.498131 6.466952 5.019858 5.312096 0.000000 5.349339 5.865179 5.917920 6.704230 10.799138 3.546556 4.722316 5.907681 3.448913 6.291842 2.178530 6.912464 3.924678 7.540085 1.094129 8.069312 3.448392 8.354579 2.181153 6.645556 9.678559 2.701989 4.692387 5.832312 2.503797 6.973475 5.018563 8.045289 0.000000 5.032002 6.030025 4.839348 5.757435 3.549751 9.902672 4.764962 3.444166 5.523757 3.915282 6.919794 2.175407 5.195053 3.445669 7.851791 1.094357 6.374091 2.179492 7.621094 6.370190 2.704136 8.844360 5.530601 5.011575 7.416925 2.500964 4.230773 4.348437 8.908938 0.000000 5.400368 6.640148 5.189772 6.372088 8.620126 3.543868 4.756430 5.069500 3.443549 5.716056 3.918042 5.253043 2.176392 6.439472 3.447563 6.033726 1.094155 6.588453 2.180196 7.104935 7.653868 2.702600 5.556399 5.963968 5.014427 5.154459 2.500103 7.153567 4.349013 6.496452 0.000000 3.173456 2.159780 3.245106 2.186758 10.148190 9.905030 4.566973 5.471450 5.439047 6.573244 5.777148 5.653700 6.312900 7.638197 6.875526 6.856073 7.331380 7.768594 7.587931 1.085172 9.050304 8.831231 4.621600 6.786689 5.450866 5.105723 6.428716 8.534628 7.383083 7.266590 8.122087 0.000000 0.3505238 0.1783561 0.1324498 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 10039 LenP2D= 32640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -942.582103437886 -942.554659612209 0.027443825678 -942.757143904330 -0.202484292122 -942.793551203674 -0.036407299344 -942.828069020055 -0.034517816381 -942.833641059983 -0.005572039928 -942.834331555953 -0.000690495970 -942.834376515076 -0.000044959123 -942.834380911087 -0.000004396010 -942.834311239226 0.000069671860 -942.834311482315 -0.000000243089 -942.834311516674 -0.000000034359 -942.834311708164 -0.000000191490 -942.834311736121 -0.000000027957 -942.834311737172 -0.000000001051 -942.834311737343 -0.000000000171 -942.834311737354 -0.000000000011 -942.834311737 17 9.400484202585e+02 -5.301398083065e+03 1.863680362864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41550879e-01 8.53234018e-01 -1.37952579e+00 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003451990 -0.127233350 -0.045259596 -0.013488916 0.020991451 -0.020033873 0.016402717 -0.005876526 0.034999421 0.008383197 0.044214263 0.032182739 -0.063566679 -0.034954453 0.013055759 0.062081862 -0.036791827 0.013387819 0.017259894 0.012155732 -0.028802933 0.007368826 0.007314473 0.010253916 -0.056182818 0.026288894 -0.000847221 -0.001080053 -0.004710154 -0.007430071 0.024333193 0.000509648 -0.012328161 -0.006415707 -0.000838176 0.011418727 0.010638872 -0.021295274 0.020780845 0.004550996 -0.006314149 -0.017170495 0.008737901 0.011601983 -0.016715084 0.001590257 0.008094541 0.014721680 -0.009682645 -0.009730633 0.015079359 -0.014657356 -0.007638987 0.003515012 0.013453748 -0.008193401 0.003167889 -0.008676317 0.061605733 0.003270616 0.053956375 0.029706144 -0.011248910 -0.052579250 0.031207936 -0.011532524 0.000889825 0.001622504 -0.002994914 0.003433228 0.000404972 -0.005138356 -0.001834640 0.004599728 -0.004516788 0.004950891 0.005278713 0.002288923 -0.007418893 0.001504005 0.000610401 -0.003695087 -0.003027601 -0.001882751 0.005320149 -0.001143136 -0.001169605 -0.004053463 -0.000836353 0.003379932 0.002988786 -0.003597168 0.002969219 0.000443096 0.005080466 0.001989027 0.127233350 0.024180946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.870273461765 -942.870274119161 -0.000000657396 -942.870021403368 0.000252715794 -942.870017432040 0.000003971328 -942.870022259962 -0.000004827922 -942.870022209220 0.000000050742 -942.870022280191 -0.000000070971 -942.870022283242 -0.000000003051 -942.870022283651 -0.000000000408 -942.870022283714 -0.000000000064 -942.870022283717 -0.000000000003 -942.870022284 11 9.383092763435e+02 -5.241979795872e+03 1.835170246595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -14.143089 -14.101483 -14.083752 -14.064037 -14.032897 -14.032533 -10.009621 -9.986660 -9.977539 -9.976764 -9.966603 -9.965666 -9.964623 -9.964397 -9.953615 -9.953549 -9.952333 -9.952117 -9.950508 -9.950423 -9.947060 -9.944922 -1.079802 -0.907028 -0.858718 -0.854693 -0.853345 -0.822916 -0.822154 -0.769801 -0.736446 -0.721644 -0.719891 -0.700865 -0.630293 -0.620151 -0.616454 -0.596271 -0.590506 -0.569702 -0.531914 -0.530820 -0.510577 -0.493276 -0.477891 -0.457626 -0.451026 -0.444670 -0.436609 -0.426548 -0.420094 -0.414850 -0.413084 -0.386217 -0.381537 -0.376080 -0.367181 -0.353892 -0.346776 -0.342343 -0.332364 -0.325401 -0.316570 -0.316294 -0.311548 -0.311072 -0.308882 -0.291444 -0.290044 -0.270727 -0.269857 -0.267529 -0.263632 -0.252899 -0.112056 -0.108620 -0.096341 -0.081671 -0.078016 -0.048624 -0.029692 -0.029504 -0.002887 0.003597 0.044925 0.052564 0.055114 0.060804 0.076099 0.081974 0.084964 0.086922 0.097845 0.109224 0.111156 0.115835 0.121616 0.129028 0.130114 0.138060 0.145733 0.160349 0.164541 0.164943 0.174076 0.189164 0.190488 0.202013 0.207997 0.220523 0.234741 0.242192 0.249010 0.250832 0.256301 0.258834 0.265451 0.268031 0.272176 0.278466 0.289346 0.294384 0.296773 0.297204 0.306660 0.313795 0.318111 0.322689 0.323188 0.330975 0.343422 0.345353 0.351153 0.356989 0.361260 0.364259 0.367278 0.375111 0.384540 0.385942 0.389094 0.394599 0.401707 0.408272 0.414456 0.420657 0.430496 0.434369 0.438806 0.443380 0.450751 0.452925 0.466390 0.477755 0.485789 0.486849 0.491625 0.508504 0.522981 0.532271 0.543842 0.549985 0.569742 0.579542 0.585347 0.601325 0.602522 0.606262 0.609591 0.622984 0.629769 0.642659 0.660058 0.669026 0.680448 0.688893 0.708986 0.712991 0.718474 0.731147 0.747817 0.758787 0.763333 0.826793 0.837114 0.843291 0.865354 0.872762 0.898029 0.919006 0.920901 0.936069 0.957414 0.979908 0.998254 1.004078 1.016736 1.021626 1.032996 1.041993 1.055730 1.067813 1.088024 1.144563 1.156545 1.163407 1.221405 1.250772 1.265856 1.300903 1.313742 1.325168 1.341198 1.388655 1.424616 1.437787 1.475290 1.483966 22.232680 22.324265 22.387643 22.487139 22.494990 22.532254 22.535110 22.559355 22.585916 22.634381 22.635666 22.651034 22.691452 22.695502 22.738679 22.750435 31.305210 31.367661 31.426545 31.465632 31.466722 31.467142 22.044034 22.047593 22.047460 22.046940 22.048102 22.048102 15.956310 15.954100 15.955428 15.955385 15.954682 15.954949 15.947587 15.947556 15.954544 15.954516 15.954439 15.954450 15.954306 15.954250 15.953857 15.953803 1.918180 2.199893 1.873421 2.151684 2.149959 1.736643 1.590576 1.748479 1.676842 1.608411 1.625994 1.778847 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1.785540 2.146491 1.962890 1.767869 2.400104 1.864579 1.778813 1.927008 1.956265 1.725500 2.029080 2.129336 1.911460 1.928893 1.774174 2.050449 2.028210 3.069311 2.874618 2.791155 2.587545 2.369079 2.267708 2.065060 2.024783 2.117063 2.147165 2.082472 1.898611 1.877070 1.918820 2.337032 2.173237 2.211638 2.161363 2.221380 2.372510 2.471065 3.166470 3.662264 3.034277 2.481814 2.801429 2.730832 3.130805 3.001793 2.982591 2.858895 3.072457 3.047907 3.065473 3.054097 3.112938 3.049399 2.994405 3.138115 2.979052 2.974079 2.654287 3.112066 2.913968 3.017272 2.939120 3.423918 3.539387 3.329015 3.762049 3.360548 3.230667 3.477182 3.307630 3.233649 3.167390 57.413097 57.408964 57.404489 57.417495 57.413277 57.408248 57.407588 57.412518 57.406751 57.391990 57.388242 57.395456 57.398705 57.399161 57.381354 57.383567 80.113318 80.093149 80.035861 80.056117 80.054471 80.058567 9.383092763435D+02 PT11451.500S 2017-07-16T01:58:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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1.62508 2.61569 -1.14770 0.63512 0.32532 0.35358 1.22824 -0.78095 0.10891 0.49641 -0.53246 -0.03214 -0.00855 -0.02999 -0.43428 0.63145 1.22731 0.97911 -0.34090 -0.30575 -0.02808 0.00142 -0.11404 -0.00404 -0.00422 0.00094 -0.01149 -0.00176 -0.00478 -0.00043 0.01001 0.01153 -0.01442 0.02214 0.02364 -0.00709 -0.07824 0.00223 -0.03085 0.05310 -0.06739 -0.02177 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15954 0.83061 0.86659 0.68857 1.09577 0.96689 0.91787 0.42196 0.11221 0.08743 1.16013 0.82994 0.92033 0.82387 0.88211 0.82781 1.10281 0.28195 -0.04348 0.25588 1.16038 0.82965 0.94011 0.87741 0.87987 0.96912 0.88580 0.27852 0.07857 0.12723 1.16015 0.82993 0.92472 0.81113 0.85220 0.86516 1.09542 0.28900 0.02875 0.24006 1.16046 0.82960 0.95508 0.76832 0.99088 0.88738 0.81868 0.17687 0.20567 0.21612 1.16047 0.82960 0.95529 0.76850 0.99337 0.88034 0.82277 0.17380 0.20721 0.21683 1.17431 0.81384 0.72441 0.77427 0.90854 0.77444 0.93342 0.04103 0.04474 0.20151 1.17439 0.81391 0.75480 0.41781 0.84652 0.82876 0.90647 -0.05022 0.03224 -0.19961 1.17440 0.81394 0.75645 0.39112 0.86934 0.82744 0.88308 -0.10512 0.02461 -0.14799 1.17438 0.81401 0.75164 0.56198 0.87522 0.82752 0.91439 0.13745 0.15336 0.18710 1.17438 0.81402 0.75243 0.56643 0.89763 0.82976 0.88948 0.06500 0.21132 0.20546 1.17436 0.81399 0.75146 0.56948 0.87233 0.84224 0.90754 0.07941 0.20701 0.15107 1.17437 0.81397 0.75478 0.55792 0.92658 0.81265 0.87779 0.11796 0.13157 0.14380 1.17440 0.81400 0.75457 0.57770 0.86925 0.83508 0.89962 0.13239 0.20438 0.11072 1.17440 0.81400 0.75416 0.57815 0.92551 0.80799 0.87115 0.17349 0.15179 0.12165 1.17440 0.81397 0.75359 0.58507 0.87387 0.81264 0.91603 0.14381 0.14980 0.15969 1.17440 0.81398 0.75453 0.57939 0.88897 0.82714 0.88804 0.06364 0.20744 0.17614 1.17432 0.81408 0.75615 0.40050 0.85330 0.85089 0.92032 -0.00136 0.05237 -0.22135 1.17432 0.81407 0.75689 0.40097 0.87528 0.84614 0.90111 -0.09215 0.06645 -0.14511 1.17446 0.81430 0.80209 0.42966 0.81054 0.96103 0.81000 0.22200 0.08234 0.12156 1.17459 0.81365 0.78682 0.33043 0.90389 0.83531 0.79299 0.15925 0.19914 0.25686 1.17459 0.81365 0.78689 0.33082 0.90614 0.83103 0.79500 0.16656 0.20013 0.24652 0.50819 0.22242 0.51409 0.24410 0.51384 0.23887 0.50905 0.19705 0.51363 0.22746 0.51242 0.22528 0.51247 0.22455 0.51226 0.22381 0.51219 0.22544 0.50605 0.21108 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 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.147439 -0.041355 -0.026669 -0.096518 -0.009083 -0.008171 -0.390498 0.474910 0.512728 -0.397051 -0.405906 -0.368900 -0.311396 -0.372122 -0.372290 -0.382885 -0.373673 0.400796 0.402029 -0.227997 -0.252921 -0.251332 0.269386 0.241805 0.247287 0.293897 0.258911 0.262303 0.262978 0.263930 0.262368 0.282876 0.00000 -8.80163557e-03 1.04900038e+00 -1.46405853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0224 2.6663 -3.7213 4.5779 -179.2443 -138.0854 -120.7935 0.2434 -5.4107 -2.5249 -33.2033 7.9557 25.2476 0.2434 -5.4107 -2.5249 24.9030 86.6173 -15.7444 4.0632 203.6437 -62.2676 -4.0532 -33.9006 -33.3363 -17.7654 -9788.2615 -3020.2697 -721.8567 -94.3754 -120.0824 -84.1355 -65.1651 -7.0936 -27.0500 -2377.5183 -1212.2944 -752.1670 175.6328 23.3528 -10.4608 0 -942.8700223 4.985E-9 1.083E-4 -24.6858206,5.9148485,18.770972,0.1809636,-4.0227522,-1.8771721 C01 [X(C16H10N6)] -0.0088016 1.0490004 -1.4640585 @ -0.000092058 0.000001811 0.000000050 -0.000109803 -0.000304110 0.000079904 0.000018675 0.000347619 -0.000413781 -0.000149852 0.000019235 0.000180163 -0.000234920 -0.000047855 0.000041990 0.000242224 -0.000040084 -0.000043083 -0.000043150 0.000074081 -0.000076720 0.000039029 -0.000065070 0.000007286 0.000121456 0.000016325 -0.000168510 -0.000069406 0.000013880 0.000022460 -0.000142264 -0.000127072 -0.000013672 0.000058801 -0.000056155 -0.000044462 0.000111563 0.000009179 0.000128284 0.000037966 0.000006563 0.000019225 -0.000004773 -0.000065310 0.000069031 0.000057352 0.000019960 0.000000584 -0.000106111 0.000053163 0.000017788 -0.000025352 0.000086024 0.000012310 0.000062511 0.000120324 -0.000155380 0.000208693 -0.000132491 0.000200821 0.000274369 0.000002241 -0.000035566 -0.000316346 -0.000042249 0.000131495 0.000062099 0.000030407 0.000061870 -0.000004024 -0.000010757 -0.000001756 0.000018941 -0.000001250 -0.000005618 -0.000020174 0.000076413 -0.000000064 0.000019751 -0.000017038 0.000003323 0.000007365 0.000010487 0.000000213 -0.000011249 0.000005605 -0.000008078 0.000002316 0.000030309 -0.000008617 -0.000004206 0.000005627 -0.000006938 -0.000009422 -0.000019812 0.000005447 276.21139999999986 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000131798 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.21139999999986 0 1 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6564.inp" -scrdir="/scratch/" chk=000131798-Freq.chk nprocshared=8 mem=21GB #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 000131798 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000394 0.000109 0.098271 0.030394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.601827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.6302721042 240 568 240 74 74 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 32 32 32 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 0 276.21139999999986 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.374817 0.000000 1.395531 2.318061 0.000000 2.185877 2.299940 1.357828 0.000000 7.757616 8.619155 7.997836 8.979156 0.000000 7.640526 8.536689 7.683594 8.616193 11.759282 0.000000 1.488102 2.503711 2.551819 3.626859 7.007878 7.011067 0.000000 2.513238 3.538084 3.220329 4.366083 5.477932 7.790883 1.531793 0.000000 2.481899 3.547870 3.101992 4.266525 7.733587 5.473571 1.538034 2.575253 0.000000 3.740032 4.546695 4.613114 5.711154 4.911068 8.228915 2.526157 1.418182 3.361183 0.000000 3.302262 3.976532 4.052647 4.980920 8.948663 4.912207 2.544322 3.791534 1.417431 4.326051 0.000000 2.985535 4.087851 3.106229 4.217180 4.918320 8.375169 2.592780 1.417302 3.471657 2.445267 4.838305 0.000000 3.351739 4.613549 3.450116 4.732956 7.500933 4.913881 2.582260 3.034414 1.415651 3.850094 2.445554 3.473565 0.000000 4.915527 5.734197 5.603973 6.693488 3.568142 9.160620 3.835513 2.457365 4.611375 1.406974 5.646733 2.831127 4.819064 0.000000 4.543284 5.253902 5.045182 5.960662 9.832535 3.569334 3.849719 4.961556 2.455353 5.437062 1.407638 5.891211 2.830564 6.660104 0.000000 4.363770 5.372806 4.438914 5.466219 3.572025 9.296564 3.877649 2.452044 4.693047 2.820938 6.050497 1.408775 4.524071 2.455516 7.039153 0.000000 4.576825 5.751268 4.569570 5.751101 8.528468 3.569138 3.872498 4.405152 2.450410 5.063437 2.823908 4.825434 1.407494 5.970018 2.458352 5.771333 0.000000 5.174094 6.089335 5.539118 6.596207 2.635909 9.666194 4.372280 2.842025 5.169555 2.447799 6.400597 2.454197 5.110739 1.421955 7.382654 1.421039 6.290266 0.000000 5.072810 6.027706 5.266692 6.303649 9.647760 2.636109 4.375010 5.214818 2.837476 5.752628 2.447422 5.890876 2.451373 6.804889 1.421746 6.925347 1.422063 7.339692 0.000000 2.120874 1.364633 2.205367 1.390971 9.291595 9.059219 3.560999 4.471284 4.429709 5.641618 4.906185 4.657807 5.258621 6.725413 6.034766 5.917625 6.323572 6.850105 6.668993 0.000000 6.580164 7.461933 6.865751 7.877531 1.195698 10.781427 5.812314 4.282235 6.563850 3.765202 7.786084 3.771489 6.393376 2.480805 8.708494 2.482444 7.481934 1.440214 8.578243 8.168375 0.000000 6.468845 7.387209 6.566401 7.540704 10.774112 1.195668 5.815407 6.616999 4.277915 7.091972 3.765020 7.235677 3.768544 8.071414 2.480264 8.201881 2.481971 8.589729 1.440444 7.955311 9.756616 0.000000 2.041097 2.463852 3.364366 4.197753 7.408130 7.411815 1.104157 2.151200 2.153498 2.632103 2.609051 3.414734 3.434531 4.017852 4.004977 4.568629 4.586570 4.817857 4.819776 3.759367 6.228434 6.231325 0.000000 4.042906 4.669878 5.120817 6.165515 5.726926 8.050582 2.708162 2.182014 3.384696 1.096309 4.011772 3.440444 4.118480 2.165578 5.112526 3.917239 5.196181 3.437952 5.627033 5.908868 4.643780 6.932440 2.412580 0.000000 3.359497 3.658358 4.354430 5.084558 9.342719 5.731413 2.731981 4.090710 2.180978 4.511785 1.096406 5.268937 3.439825 5.896519 2.168408 6.496595 3.920299 6.770959 3.439178 4.706081 8.171453 4.645903 2.363651 4.024306 0.000000 2.706932 3.842732 2.354742 3.412168 5.735343 8.317772 2.819172 2.180714 3.579951 3.439534 4.946469 1.094568 3.475329 3.925688 5.943190 2.170225 4.779579 3.443688 5.879029 4.110974 4.650269 7.194929 3.773934 4.348622 5.421032 0.000000 3.452407 4.813918 3.314337 4.653475 6.704088 5.728927 2.798216 2.750000 2.179652 3.665397 3.439241 2.761398 1.093898 4.400125 3.924456 3.678960 2.166753 4.410770 3.440064 5.347962 5.627201 4.646207 3.804319 4.209967 4.347094 2.721451 0.000000 5.862399 6.590964 6.642399 7.716838 3.545240 9.675919 4.702724 3.449841 5.399680 2.176904 6.285389 3.925302 5.645117 1.094185 7.241872 3.446381 6.690413 2.181796 7.426274 7.657231 2.703655 8.629241 4.711144 2.498131 6.466952 5.019858 5.312096 0.000000 5.349339 5.865178 5.917920 6.704229 10.799138 3.546556 4.722316 5.907682 3.448912 6.291842 2.178530 6.912465 3.924677 7.540086 1.094129 8.069313 3.448391 8.354579 2.181153 6.645556 9.678558 2.701989 4.692387 5.832312 2.503797 6.973474 5.018563 8.045289 0.000000 5.032002 6.030025 4.839347 5.757435 3.549751 9.902671 4.764962 3.444166 5.523757 3.915282 6.919794 2.175407 5.195053 3.445669 7.851791 1.094357 6.374091 2.179492 7.621094 6.370190 2.704136 8.844359 5.530602 5.011576 7.416925 2.500964 4.230773 4.348438 8.908938 0.000000 5.400368 6.640147 5.189771 6.372087 8.620125 3.543869 4.756429 5.069500 3.443549 5.716056 3.918042 5.253043 2.176392 6.439472 3.447564 6.033726 1.094155 6.588453 2.180196 7.104935 7.653868 2.702600 5.556398 5.963967 5.014427 5.154458 2.500102 7.153566 4.349013 6.496452 0.000000 3.173456 2.159780 3.245106 2.186758 10.148190 9.905029 4.566974 5.471451 5.439047 6.573244 5.777148 5.653700 6.312899 7.638197 6.875526 6.856074 7.331380 7.768594 7.587931 1.085172 9.050304 8.831231 4.621600 6.786689 5.450866 5.105723 6.428716 8.534629 7.383083 7.266591 8.122086 0.000000 C16H10N6 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 0 276.21139999999986 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,21,22,20,18,19,8,9,7,5,6,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.2,20.2,21.2/rA:32NN2N2N2N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:s1;s1;s3;;;s1;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2s4;s5s18;s6s19;s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505239 0.1783561 0.1324498 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= 11628 NPrTT= 61218 LenC2= 10039 LenP2D= 32640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -942.634628043998 -942.541918649463 0.092709394536 -942.796147851231 -0.254229201768 -942.833349832861 -0.037201981630 -942.864176901074 -0.030827068213 -942.869105507508 -0.004928606434 -942.870130498106 -0.001024990598 -942.870209162575 -0.000078664470 -942.870214061541 -0.000004898965 -942.870050230099 0.000163831441 -942.870049736306 0.000000493794 -942.870050624769 -0.000000888464 -942.870050730014 -0.000000105245 -942.870050797231 -0.000000067217 -942.870050800707 -0.000000003476 -942.870050800846 -0.000000000139 -942.870050801021 -0.000000000175 -942.870050801072 -0.000000000051 -942.870050801 18 9.383091076095e+02 -5.241979600711e+03 1.835170170197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391466. IVT= 195166 IEndB= 195166 NGot= 2818572288 MDV= 2400179463 LenX= 2400179463 LenY= 2400121422 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206031. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 5.66D+02 1.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 3.02D+02 3.57D+00. 96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 1.62D+00 1.69D-01. 96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 2.23D-03 6.23D-03. 87 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 5.37D-07 5.02D-05. 24 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 7.01D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 1.38D-14 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.200 -5.003 199.502 -11.565 9.107 161.410 485.381 -14.680 363.372 -34.153 31.363 378.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.200S 2017-07-16T02:05:34.000+02:00 -14.14309 -14.10148 -14.08375 -14.06404 -14.03290 -14.03253 -10.00962 -9.98666 -9.97754 -9.97677 -9.96661 -9.96567 -9.96462 -9.96440 -9.95362 -9.95355 -9.95234 -9.95212 -9.95051 -9.95043 -9.94706 -9.94493 -1.07980 -0.90703 -0.85872 -0.85469 -0.85334 -0.82292 -0.82216 -0.76980 -0.73645 -0.72164 -0.71989 -0.70087 -0.63029 -0.62015 -0.61645 -0.59627 -0.59051 -0.56970 -0.53192 -0.53083 -0.51058 -0.49328 -0.47789 -0.45763 -0.45103 -0.44467 -0.43661 -0.42655 -0.42009 -0.41485 -0.41308 -0.38622 -0.38154 -0.37608 -0.36718 -0.35389 -0.34678 -0.34234 -0.33236 -0.32540 -0.31657 -0.31629 -0.31155 -0.31107 -0.30888 -0.29144 -0.29004 -0.27073 -0.26986 -0.26753 -0.26363 -0.25290 -0.11206 -0.10862 -0.09634 -0.08167 -0.07801 -0.04862 -0.02969 -0.02950 -0.00289 0.00360 0.04492 0.05256 0.05511 0.06080 0.07610 0.08198 0.08497 0.08692 0.09784 0.10922 0.11115 0.11583 0.12162 0.12903 0.13011 0.13806 0.14573 0.16035 0.16453 0.16495 0.17408 0.18916 0.19049 0.20201 0.20799 0.22051 0.23475 0.24219 0.24901 0.25082 0.25630 0.25883 0.26544 0.26803 0.27218 0.27847 0.28935 0.29437 0.29676 0.29721 0.30665 0.31379 0.31811 0.32268 0.32318 0.33098 0.34342 0.34535 0.35114 0.35699 0.36125 0.36426 0.36727 0.37510 0.38454 0.38592 0.38910 0.39460 0.40170 0.40827 0.41445 0.42066 0.43049 0.43437 0.43880 0.44338 0.45074 0.45292 0.46639 0.47776 0.48578 0.48683 0.49162 0.50850 0.52298 0.53226 0.54384 0.54997 0.56974 0.57954 0.58534 0.60133 0.60252 0.60625 0.60958 0.62297 0.62977 0.64266 0.66005 0.66902 0.68044 0.68889 0.70899 0.71298 0.71847 0.73114 0.74782 0.75878 0.76333 0.82679 0.83711 0.84329 0.86536 0.87278 0.89803 0.91901 0.92090 0.93607 0.95743 0.97990 0.99824 1.00407 1.01675 1.02163 1.03298 1.04199 1.05573 1.06780 1.08801 1.14457 1.15654 1.16341 1.22141 1.25078 1.26585 1.30091 1.31375 1.32517 1.34119 1.38864 1.42462 1.43778 1.47531 1.48396 22.23268 22.32426 22.38765 22.48714 22.49499 22.53225 22.53511 22.55935 22.58591 22.63438 22.63566 22.65103 22.69145 22.69550 22.73868 22.75043 31.30521 31.36766 31.42654 31.46563 31.46672 31.46714 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 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.147432 -0.041338 -0.026670 -0.096515 -0.009090 -0.008168 -0.390511 0.474829 0.512716 -0.397059 -0.405831 -0.368833 -0.311442 -0.372125 -0.372293 -0.382902 -0.373639 0.400797 0.401999 -0.227994 -0.252905 -0.251327 0.269393 0.241817 0.247278 0.293866 0.258905 0.262306 0.262981 0.263944 0.262361 0.282882 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 N N N N N N C C C C C C C C C C C C C C C C -0.147432 -0.041338 -0.026670 -0.096515 -0.009090 -0.008168 -0.121118 0.474829 0.512716 -0.155242 -0.158553 -0.074967 -0.052538 -0.109819 -0.109312 -0.118958 -0.111278 0.400797 0.401999 0.054888 -0.252905 -0.251327 0.00000 -4.08095138e-02 1.04563920e+00 1.46590497e+00 2.74199577e+02 -5.00300189e+00 1.99501788e+02 -1.15646680e+01 9.10726641e+00 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