Gaussian 09 GINC-KIMIK2063 CBGUSER 000268565 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1914999999998 0 1 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9419.inp" -scrdir="/scratch/" chk=000268565.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268565 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 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 15 15 16 17 18 19 19 19 20 20 21 22 23 14 18 11 13 24 12 15 11 16 13 14 13 18 26 17 20 21 23 22 23 12 14 16 17 25 27 19 28 29 30 21 22 31 32 33 1.1986 1.2143 1.4013 1.4209 1.0438 1.3519 1.3531 1.3793 1.3433 1.3174 1.4342 1.4222 1.4265 1.035 1.2967 1.4186 1.3565 1.3639 1.3519 1.3687 1.4305 1.5109 1.4326 1.4816 1.1038 1.1061 1.4914 1.1066 1.1017 1.1017 1.4146 1.4208 1.0976 1.099 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 11 13 13 13 18 17 21 22 3 3 5 4 4 11 3 3 6 1 1 6 4 4 16 5 5 15 8 8 15 2 2 7 18 18 18 28 28 29 8 8 21 9 9 20 10 10 20 9 9 10 3 3 3 4 5 6 7 7 7 8 9 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 23 23 23 13 24 24 15 16 14 18 26 26 20 23 23 5 12 12 11 14 14 6 7 7 6 12 12 16 17 17 15 25 25 15 27 27 7 19 19 28 29 30 29 30 30 21 22 22 20 31 31 20 32 32 10 33 33 117.1535 120.2337 122.6128 117.9619 116.8987 123.6223 126.0572 113.8047 120.1381 122.0941 117.4318 117.5527 117.5566 120.8943 121.5491 120.6229 119.0754 120.3017 124.3845 118.2748 117.3407 120.2975 126.0589 113.6436 121.4947 115.7778 122.7275 121.4726 117.5063 121.0211 118.0525 127.5057 114.4392 120.1394 125.7999 114.0607 110.129 112.8715 112.8682 106.5578 106.5567 107.4674 125.2135 117.3851 117.2026 121.533 116.5495 121.9115 121.3668 117.4658 121.1671 124.9066 117.6554 117.4377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 11 11 24 24 15 15 12 12 16 16 11 11 14 14 13 13 18 18 26 26 13 13 26 26 20 20 17 17 23 23 21 21 23 23 22 22 3 3 5 5 4 4 11 11 4 4 17 17 4 4 16 16 2 2 2 7 7 7 8 8 22 22 8 8 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 11 11 11 11 13 13 13 13 12 12 15 15 11 11 16 16 13 13 14 14 13 13 13 13 18 18 18 18 17 17 20 20 21 21 23 23 22 22 23 23 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 5 12 5 12 6 7 6 7 11 14 16 17 3 12 15 25 3 7 1 12 3 6 3 6 2 19 2 19 15 27 21 22 20 31 10 33 20 32 9 33 4 14 4 14 1 6 1 6 5 25 5 25 8 27 8 27 28 29 30 28 29 30 9 31 9 31 10 32 10 32 179.9773 -0.0093 -0.0118 -179.9984 -0.0372 179.9665 179.9517 -0.0446 -0.0487 179.9519 -0.0484 179.9873 179.9684 -0.0451 -0.0523 179.925 0.002 179.9983 -179.9105 0.0709 0.0131 -179.9834 -179.9973 0.0062 -0.0035 179.9967 -179.9925 0.0077 -178.91 1.7188 41.2735 -144.0094 -0.1371 178.9873 -0.4045 179.8118 0.4316 -179.7658 0.2563 -179.9596 -179.9142 0.0853 0.0997 -179.9008 -0.1324 179.8875 179.8681 -0.112 0.1039 -179.8726 -179.9342 0.0892 -179.5876 -0.1355 0.4485 179.9006 -0.0067 -118.9557 118.9389 179.9931 61.044 -61.0614 175.4884 -3.5889 0.7626 -178.3147 -176.0639 4.1407 -0.9158 179.2889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 9474 LenP2D= 30331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.00932 0.01003 0.01240 0.01364 0.01373 0.01432 0.01466 0.01512 0.01563 0.01599 0.01617 0.01687 0.01764 0.01804 0.01870 0.01913 0.01978 0.01981 0.02031 0.02055 0.02124 0.02169 0.02221 0.02272 0.03244 0.04956 0.05490 0.07243 0.07555 0.12260 0.14934 0.15922 0.15998 0.16000 0.16001 0.16007 0.16045 0.16102 0.16137 0.20396 0.21693 0.22671 0.23199 0.23318 0.23373 0.23461 0.23552 0.24268 0.24843 0.24991 0.25000 0.25000 0.25000 0.25184 0.25312 0.26880 0.29904 0.32617 0.33010 0.33025 0.33298 0.33478 0.33501 0.33549 0.33813 0.33949 0.35060 0.35656 0.37539 0.38249 0.39351 0.40282 0.40673 0.41056 0.41899 0.42121 0.42752 0.42898 0.44639 0.47432 0.49399 0.50140 0.51611 0.52420 0.53528 0.53869 0.55805 0.59660 0.63052 0.69575 0.85653 0.99252 RFO step: Lambda=-3.08504777D-07. 1 2 0.00148100 0.00000095 0.00000043 0.00000016 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 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 2.37139 2.39969 2.62302 2.62144 1.96564 2.57262 2.58718 2.58910 2.55745 2.49884 2.70131 2.66533 2.64997 1.93627 2.47808 2.65795 2.57374 2.58097 2.57220 2.58668 2.71112 2.85802 2.70782 2.77774 2.06567 2.09205 2.86581 2.07650 2.08867 2.08867 2.69882 2.69522 2.07351 2.06913 2.06574 2.07164 2.14049 2.07105 2.05081 2.02123 2.10356 2.22621 1.95925 2.09773 2.12239 2.03731 2.03414 2.05020 2.08303 2.14996 2.09447 2.09637 2.09235 2.20298 2.04265 2.03756 2.11931 2.15106 2.01282 2.11900 2.02736 2.13683 2.13090 2.05685 2.09543 2.11445 2.16772 2.00075 2.12271 2.15387 2.00660 1.89977 1.93857 1.93844 1.90136 1.90144 1.88361 2.16886 2.08846 2.02377 2.13352 2.03852 2.11026 2.13713 2.04922 2.09678 2.19920 2.04266 2.04125 3.14111 -0.00060 0.00117 -3.14055 0.00150 -3.13949 3.14151 0.00052 -0.00136 3.14020 0.00294 -3.13842 -3.13976 0.00196 -0.00035 -3.14114 -0.00060 3.14039 3.14119 -0.00103 -0.00060 3.14154 3.14056 -0.00049 -0.00189 3.14108 3.14017 -0.00005 -3.06841 0.09925 0.72856 -2.48539 -0.01552 3.08130 -0.02765 3.12792 0.00477 3.13541 0.03298 -3.12259 3.14057 -0.00099 -0.00115 3.14048 0.00118 -3.13977 -3.14044 0.00179 -0.00216 3.13861 3.13919 -0.00323 3.14088 -0.02443 -0.00048 3.11740 -0.00088 -2.09422 2.09248 3.13931 1.04597 -1.05052 3.11956 0.02455 0.04790 -3.04711 -3.11737 0.03547 -0.04228 3.11056 -0.00016 0.00000 0.00004 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00011 0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00016 0.00008 0.00008 0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00009 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003 0.00006 0.00000 0.00007 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00014 -0.00001 0.00012 -0.00004 0.00003 -0.00001 -0.00001 0.00016 -0.00022 0.00005 -0.00021 0.00007 0.00004 0.00002 -0.00008 0.00000 -0.00006 0.00000 0.00003 -0.00014 -0.00004 0.00004 0.00006 -0.00003 -0.00010 0.00000 -0.00004 -0.00003 0.00001 -0.00005 0.00001 0.00003 0.00005 -0.00004 0.00014 -0.00010 -0.00005 -0.00001 -0.00010 -0.00028 0.00008 0.00021 0.00013 0.00002 0.00006 0.00005 -0.00003 -0.00002 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00009 -0.00009 0.00018 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00001 0.00009 -0.00006 -0.00017 0.00023 -0.00013 0.00004 0.00010 -0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00003 -0.00005 0.00008 -0.00007 0.00005 0.00002 0.00006 0.00001 -0.00034 -0.00039 0.00004 0.00001 0.00042 0.00039 -0.00002 0.00004 -0.00005 0.00005 -0.00008 -0.00003 -0.00005 -0.00007 -0.00016 -0.00013 0.00005 0.00021 0.00063 0.00061 0.00047 0.00044 0.00117 -0.00031 0.00135 -0.00014 0.00008 0.00004 0.00049 0.00033 -0.00003 -0.00006 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00005 0.00012 0.00006 0.00006 0.00001 -0.00006 -0.00022 -0.00001 -0.00017 0.00009 0.00011 -0.00002 0.00000 -0.00001 0.00003 0.00010 0.00014 -0.00069 -0.00060 -0.00074 0.00083 0.00092 0.00077 -0.00016 -0.00013 0.00001 0.00003 0.00019 0.00017 0.00003 0.00002 -0.00019 0.00002 -0.00006 0.00004 -0.00004 -0.00004 -0.00001 -0.00002 0.00006 -0.00012 0.00019 0.00005 0.00003 0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00005 -0.00001 0.00002 0.00021 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00007 0.00005 0.00007 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00007 -0.00003 -0.00004 -0.00002 -0.00006 0.00008 0.00003 -0.00004 0.00001 0.00011 0.00007 -0.00018 -0.00004 -0.00001 0.00005 -0.00003 -0.00004 0.00007 0.00014 0.00001 -0.00012 -0.00011 0.00019 -0.00008 0.00012 -0.00001 -0.00008 0.00003 0.00003 -0.00009 -0.00002 0.00004 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00005 -0.00005 0.00003 -0.00005 0.00001 -0.00003 -0.00007 -0.00012 -0.00016 0.00035 0.00027 0.00044 0.00036 0.00018 0.00033 0.00006 -0.00002 0.00024 0.00028 -0.00002 0.00018 -0.00003 0.00005 -0.00052 -0.00052 0.00033 0.00025 0.00043 0.00036 0.00019 0.00048 0.00009 0.00037 0.00095 -0.00055 -0.00019 -0.00028 0.00009 0.00008 -0.00080 0.00045 -0.00012 -0.00010 0.00081 -0.00044 -0.00034 -0.00048 -0.00038 -0.00052 0.00062 0.00062 0.00077 0.00076 -0.00015 -0.00036 -0.00006 -0.00027 -0.00087 0.00050 -0.00096 0.00041 -0.00018 -0.00030 -0.00012 -0.00047 -0.00058 -0.00041 0.00042 0.00042 0.00050 0.00050 -0.00040 -0.00042 -0.00048 -0.00050 -0.00017 0.00003 0.00008 0.00004 0.00008 -0.00007 0.00003 -0.00003 0.00005 0.00004 -0.00003 0.00010 -0.00018 0.00006 0.00000 -0.00002 -0.00009 0.00000 -0.00001 -0.00002 0.00005 0.00007 -0.00006 0.00003 0.00004 0.00000 -0.00015 0.00000 -0.00001 -0.00001 0.00007 -0.00005 0.00001 0.00002 0.00005 -0.00002 0.00011 -0.00009 0.00002 0.00004 -0.00003 -0.00030 0.00009 0.00020 0.00009 0.00000 0.00004 0.00012 -0.00005 -0.00007 0.00003 -0.00007 0.00004 0.00006 -0.00008 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00004 0.00002 -0.00003 -0.00017 0.00002 0.00015 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00003 -0.00006 -0.00046 -0.00055 0.00039 0.00028 0.00086 0.00075 0.00016 0.00037 0.00001 0.00003 0.00016 0.00026 -0.00007 0.00011 -0.00019 -0.00008 -0.00047 -0.00030 0.00096 0.00086 0.00090 0.00080 0.00137 0.00016 0.00143 0.00023 0.00103 -0.00051 0.00030 0.00005 0.00005 0.00003 -0.00077 0.00044 -0.00016 -0.00012 0.00082 -0.00038 -0.00022 -0.00042 -0.00032 -0.00052 0.00056 0.00039 0.00076 0.00060 -0.00006 -0.00025 -0.00008 -0.00027 -0.00088 0.00053 -0.00086 0.00055 -0.00087 -0.00089 -0.00086 0.00036 0.00034 0.00037 0.00026 0.00029 0.00051 0.00053 -0.00022 -0.00025 -0.00045 -0.00049 2.37123 2.39972 2.62309 2.62148 1.96572 2.57255 2.58721 2.58907 2.55750 2.49888 2.70127 2.66543 2.64979 1.93634 2.47808 2.65793 2.57366 2.58097 2.57219 2.58667 2.71117 2.85809 2.70776 2.77778 2.06572 2.09205 2.86566 2.07650 2.08867 2.08867 2.69889 2.69517 2.07351 2.06915 2.06578 2.07162 2.14060 2.07097 2.05083 2.02127 2.10353 2.22591 1.95935 2.09793 2.12248 2.03731 2.03418 2.05032 2.08297 2.14990 2.09450 2.09630 2.09239 2.20304 2.04257 2.03758 2.11933 2.15104 2.01281 2.11898 2.02734 2.13687 2.13089 2.05680 2.09549 2.11448 2.16774 2.00072 2.12254 2.15390 2.00675 1.89977 1.93861 1.93846 1.90136 1.90144 1.88356 2.16886 2.08848 2.02375 2.13353 2.03856 2.11022 2.13710 2.04923 2.09680 2.19915 2.04265 2.04128 3.14114 -0.00066 0.00071 -3.14109 0.00189 -3.13920 -3.14081 0.00128 -0.00120 3.14056 0.00295 -3.13839 -3.13960 0.00222 -0.00042 -3.14102 -0.00079 3.14031 3.14072 -0.00133 0.00036 -3.14079 3.14145 0.00030 -0.00053 3.14124 -3.14158 0.00018 -3.06738 0.09873 0.72887 -2.48535 -0.01546 3.08133 -0.02842 3.12836 0.00461 3.13529 0.03380 -3.12297 3.14035 -0.00141 -0.00146 3.13996 0.00174 -3.13938 -3.13968 0.00239 -0.00222 3.13836 3.13911 -0.00350 3.14000 -0.02390 -0.00134 3.11795 -0.00175 -2.09511 2.09162 3.13967 1.04631 -1.05015 3.11983 0.02484 0.04841 -3.04658 -3.11758 0.03522 -0.04273 3.11007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000032 0.006043 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.502475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 15 15 16 17 18 19 19 19 20 20 21 22 23 14 18 11 13 24 12 15 11 16 13 14 13 18 26 17 20 21 23 22 23 12 14 16 17 25 27 19 28 29 30 21 22 31 32 33 1.2549 1.2699 1.388 1.3872 1.0402 1.3614 1.3691 1.3701 1.3533 1.3223 1.4295 1.4104 1.4023 1.0246 1.3113 1.4065 1.362 1.3658 1.3611 1.3688 1.4347 1.5124 1.4329 1.4699 1.0931 1.1071 1.5165 1.0988 1.1053 1.1053 1.4282 1.4262 1.0973 1.0949 1.0931 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 12 11 13 13 13 18 17 21 22 3 3 5 4 4 11 3 3 6 1 1 6 4 4 16 5 5 15 8 8 15 2 2 7 18 18 18 28 28 29 8 8 21 9 9 20 10 10 20 9 9 10 3 3 3 4 5 6 7 7 7 8 9 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 23 23 23 13 24 24 15 16 14 18 26 26 20 23 23 5 12 12 11 14 14 6 7 7 6 12 12 16 17 17 15 25 25 15 27 27 7 19 19 28 29 30 29 30 30 21 22 22 20 31 31 20 32 32 10 33 33 118.6962 122.641 118.6627 117.5027 115.8077 120.5251 127.5522 112.2569 120.1908 121.6039 116.7292 116.5479 117.4676 119.3487 123.1837 120.0041 120.1131 119.8827 126.2213 117.0351 116.7436 121.4275 123.2467 115.3259 121.4096 116.1592 122.4311 122.0918 117.8486 120.0596 121.1489 124.2012 114.6348 121.6224 123.4079 114.9696 108.8489 111.072 111.0646 108.94 108.9448 107.923 124.2665 119.6601 115.9535 122.2415 116.7988 120.9091 122.4485 117.4119 120.1366 126.0047 117.0358 116.955 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 11 11 24 24 15 15 12 12 16 16 11 11 14 14 13 13 18 18 26 26 13 13 26 26 20 20 17 17 23 23 21 21 23 23 22 22 3 3 5 5 4 4 11 11 4 4 17 17 4 4 16 16 2 2 2 7 7 7 8 8 22 22 8 8 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 11 11 11 11 13 13 13 13 12 12 15 15 11 11 16 16 13 13 14 14 13 13 13 13 18 18 18 18 17 17 20 20 21 21 23 23 22 22 23 23 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 5 12 5 12 6 7 6 7 11 14 16 17 3 12 15 25 3 7 1 12 3 6 3 6 2 19 2 19 15 27 21 22 20 31 10 33 20 32 9 33 4 14 4 14 1 6 1 6 5 25 5 25 8 27 8 27 28 29 30 28 29 30 9 31 9 31 10 32 10 179.9723 -0.0345 0.0668 -179.94 0.0862 -179.8794 -180.0045 0.0299 -0.0781 179.9201 0.1683 -179.8183 -179.8948 0.1123 -0.0202 -179.9738 -0.0346 179.931 179.977 -0.059 -0.0343 -180.0032 179.9406 -0.0283 -0.1084 179.9704 -180.0816 -0.0027 -175.8068 5.6865 41.7435 -142.4026 -0.889 176.5458 -1.5842 179.2169 0.2733 179.6456 1.8895 -178.911 179.9414 -0.0568 -0.0658 179.936 0.0676 -179.8956 -179.9342 0.1026 -0.1235 179.8291 179.8623 -0.1851 179.9592 -1.3995 -0.0273 178.614 -0.0504 -119.9897 119.8903 179.8692 59.9298 -60.1901 178.7379 1.4067 2.7446 -174.5866 -178.612 2.0324 -2.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1914999999998 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.353447 0.000000 4.110833 2.646325 0.000000 2.881256 6.340542 3.695239 0.000000 4.860871 4.510902 2.377837 2.840810 0.000000 2.286499 4.176653 2.422544 3.708284 4.187041 0.000000 4.625489 2.291024 2.440556 5.558542 4.818201 2.340792 0.000000 6.379901 8.709460 6.332660 3.572684 4.209043 7.163829 8.639080 0.000000 8.956922 12.345683 9.888098 6.624173 7.884921 10.307483 12.069090 3.742667 0.000000 9.764975 12.188719 9.928033 7.120012 7.700557 10.771451 12.262236 3.678652 2.422823 0.000000 3.672916 3.984024 1.401254 2.417463 1.379263 2.808926 3.704354 4.956296 8.494245 8.575798 0.000000 2.418962 5.095622 2.463349 1.351939 2.452183 2.465329 4.206662 4.698506 7.931616 8.317149 1.430455 0.000000 3.494089 2.875017 1.420905 4.136346 3.661956 1.317381 1.422240 7.271723 10.663282 10.904753 2.408282 2.784441 0.000000 1.198601 5.230294 2.914052 2.468973 3.826723 1.434208 3.699151 6.031117 8.992366 9.577919 2.551461 1.510896 2.425866 0.000000 4.230308 6.654320 4.116477 1.353059 2.422035 4.782528 6.315678 2.384018 5.805772 6.028349 2.715256 2.318172 4.923913 3.705387 0.000000 5.060781 5.851751 3.591560 2.430736 1.343292 4.975663 5.998536 2.866610 6.556621 6.383335 2.320178 2.735524 4.728442 4.245997 1.432613 0.000000 5.123215 8.127840 5.597670 2.401994 3.786301 6.089551 7.764037 1.296680 4.358035 4.736889 4.196573 3.649099 6.358372 4.867947 1.481615 2.557866 0.000000 5.969354 1.214313 2.936568 6.507912 5.159315 3.690160 1.426456 9.256257 12.816807 12.821025 4.336490 5.180285 2.538853 4.957569 7.050102 6.460392 8.530049 0.000000 7.041900 2.411979 4.412688 7.906090 6.649734 4.771351 2.448229 10.741476 14.283607 14.309497 5.807251 6.561787 3.815033 6.147208 8.514394 7.951644 9.991041 1.491415 0.000000 7.448565 10.127478 7.741442 4.778428 5.624264 8.453571 10.023353 1.418626 2.418327 2.417875 6.357646 5.998212 8.641621 7.244372 3.720676 4.281057 2.376673 10.669377 12.152790 0.000000 7.698825 11.012813 8.540035 5.290770 6.575831 8.972260 10.714520 2.515574 1.356453 2.773231 7.146953 6.586702 9.310106 7.675740 4.464153 5.259877 3.029804 11.466751 12.931059 1.414643 0.000000 8.629966 10.841611 8.591415 5.904795 6.359051 9.506486 10.936595 2.426017 2.775705 1.351912 7.248966 7.051276 9.590734 8.358842 4.755541 5.047923 3.558770 11.476475 12.964597 1.420841 2.420266 0.000000 9.864644 12.836902 10.465499 7.379785 8.327291 11.085791 12.734482 4.139139 1.363867 1.368738 9.080075 8.655227 11.343571 9.812709 6.420488 6.985329 5.006496 13.393370 14.876943 2.724625 2.324797 2.326581 0.000000 5.153865 1.939630 1.043787 4.540123 2.584917 3.362396 2.683278 6.772073 10.411195 10.276714 2.127424 3.408297 2.169595 3.957626 4.733215 3.920041 6.199805 2.628901 4.104047 8.190408 9.080286 8.930953 10.903056 0.000000 6.146920 6.482737 4.471268 3.426923 2.095825 6.048668 6.909965 2.599606 6.240236 5.771760 3.319041 3.839218 5.708544 5.349795 2.213759 1.103826 2.818560 7.224131 8.709326 3.909955 5.035723 4.447802 6.499873 4.610006 0.000000 4.601284 3.211873 3.338874 6.044923 5.689475 2.455204 1.034990 9.317593 12.632413 12.948057 4.475776 4.716810 2.069356 3.889256 6.951375 6.795607 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0.000000 9.756262 12.836459 10.472682 7.334434 8.407529 11.071621 12.688664 4.143760 1.365792 1.368815 9.092560 8.634169 11.310816 9.777222 6.416755 7.054901 4.986676 13.362438 14.870080 2.738261 2.322422 2.322033 0.000000 5.160960 1.869133 1.040174 4.549345 2.603301 3.321735 2.550473 6.846576 10.416806 10.456236 2.136847 3.399422 2.095356 3.907170 4.752478 3.945277 6.207468 2.510009 4.010736 8.249663 9.062460 9.108109 10.985775 0.000000 6.155089 6.401232 4.452494 3.424717 2.099655 6.063470 6.838122 2.633109 6.291657 5.947432 3.300546 3.837336 5.669009 5.348740 2.194831 1.093108 2.784377 7.145906 8.653781 3.956792 5.040709 4.608340 6.610542 4.644132 0.000000 4.631265 3.246966 3.266468 6.003799 5.606182 2.404845 1.024632 9.307446 12.506433 12.974253 4.417311 4.662924 2.033210 3.833886 6.902447 6.723505 8.303922 2.112213 2.604100 10.630567 11.165938 11.683675 13.286220 3.557677 7.679376 0.000000 4.848823 8.705976 6.099690 2.544855 4.615354 6.232696 8.069815 2.139452 4.115036 4.930470 4.742757 3.904377 6.660396 4.886597 2.177812 3.492543 1.107064 8.958583 10.411976 2.687593 2.882283 3.951278 4.924500 6.855392 3.868092 8.541605 0.000000 8.047977 2.570782 4.972315 8.596113 6.977576 5.705209 3.377889 11.223092 14.752694 14.827741 6.351698 7.270380 4.647792 7.011115 9.057223 8.323624 10.526074 2.141030 1.098834 12.624847 13.392669 13.475481 15.360355 4.378736 8.970356 3.669222 11.067027 0.000000 7.163899 3.179405 4.850211 8.189564 7.085800 4.897036 2.765010 11.165102 14.618593 14.785385 6.200574 6.838426 4.122891 6.281187 8.865651 8.367098 10.318840 2.174116 1.105279 12.547395 13.263581 13.445865 15.266526 4.577114 9.156730 2.651487 10.712777 1.793736 0.000000 7.165859 3.178804 4.849791 8.188351 7.083731 4.899148 2.766763 11.160416 14.487105 14.850984 6.199474 6.837965 4.124073 6.282485 8.863046 8.364333 10.315196 2.174023 1.105279 12.529624 13.129076 13.527401 15.232973 4.575802 9.153589 2.654651 10.713495 1.793789 1.787505 0.000000 6.959476 10.577383 8.083339 4.779499 6.363957 8.361586 10.116892 2.792599 2.099156 3.880402 6.735307 6.063103 8.734754 7.049711 4.169361 5.128371 2.886434 10.927313 12.389335 2.203067 1.097252 3.431908 3.307272 8.737016 5.101533 10.618035 2.576827 12.986084 12.827544 12.593394 0.000000 8.860481 10.575968 8.493945 6.096604 6.256062 9.604377 10.821304 2.686417 3.877259 2.103306 7.205722 7.157020 9.541463 8.522631 4.884585 4.996114 3.860726 11.270128 12.776455 2.191156 3.426607 1.094936 3.310612 8.810448 4.298715 11.558046 4.422466 13.128003 13.146045 13.318897 4.363296 0.000000 10.731825 13.929188 11.561843 8.383010 9.500079 12.118342 13.767959 5.236758 2.101814 2.103599 10.180470 9.695515 12.385904 10.805639 7.498156 8.147534 6.058570 14.452826 15.959512 3.831259 3.305035 3.304340 1.093140 12.078737 7.688739 14.352782 5.931260 16.453019 16.352050 16.315425 4.190729 4.195701 0.000000 0.8863518 0.0823785 0.0762392 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 9464 LenP2D= 30317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.73D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1088.10691575271 -1087.35027305212 0.756642700590 -1088.02533781091 -0.675064758795 -1088.30554696177 -0.280209150856 -1088.43335544106 -0.127808479290 -1088.44799540242 -0.014639961361 -1088.45356367349 -0.005568271074 -1088.45477675061 -0.001213077117 -1088.45491980122 -0.000143050608 -1088.45494602061 -0.000026219395 -1088.45494897215 -0.000002951533 -1088.45496241561 -0.000013443466 -1088.45496480349 -0.000002387881 -1088.45496298503 0.000001818466 -1088.45496665654 -0.000003671509 -1088.45496678115 -0.000000124611 -1088.45496678619 -0.000000005042 -1088.45496678639 -0.000000000200 -1088.45496678643 -0.000000000038 -1088.45496678647 -0.000000000046 -1088.45496679 20 1.084114989398e+03 -5.872262897372e+03 2.032728654198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79436234e+00 -1.65437272e-01 1.02586967e+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 33 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.030458605 0.014745116 -0.076113290 0.031261372 -0.013684562 0.065775627 0.002631061 0.001674724 -0.008622975 0.001006660 0.001384555 -0.006483656 -0.014368840 0.000204974 0.000498147 -0.010324796 -0.000208185 0.001876076 0.001757972 -0.000039875 0.000077198 0.019281787 -0.003584693 0.003929363 0.009464758 0.003092578 -0.003637356 0.011756741 -0.004096091 0.002960513 -0.002223477 -0.001157409 0.006055322 -0.008320377 0.000797946 -0.003766241 0.003694415 -0.002179222 0.010390141 -0.030374370 -0.014458122 0.074824592 0.013242737 0.000687057 0.000648838 0.007572469 -0.001083635 0.004340001 -0.020816326 0.002394921 -0.001002127 -0.014123823 0.013528404 -0.066468779 -0.022217721 -0.001185358 0.008051992 -0.016287129 -0.002876571 0.007296809 0.000475683 0.002012208 -0.003370041 0.000408940 0.000167497 0.000589847 -0.000491106 -0.000937285 0.000113205 -0.001834016 0.002028919 -0.010088220 -0.002988306 0.001278486 -0.006685490 0.007270604 -0.001396378 0.006331985 0.002596717 -0.001641417 0.000223717 0.004272276 0.000278375 -0.001833530 0.002029509 -0.001441892 -0.003369133 0.002093649 0.002542171 -0.002561780 -0.000640819 0.000330707 0.001789909 0.000059257 0.002594145 -0.002005282 -0.006324106 0.000227910 0.000234617 0.076113290 0.016611034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.46854033056 -1088.46857038935 -0.000030058791 -1088.46856969209 0.000000697260 -1088.46857070554 -0.000001013452 -1088.46857076944 -0.000000063897 -1088.46857080140 -0.000000031965 -1088.46857080344 -0.000000002040 -1088.46857080352 -0.000000000079 -1088.46857080354 -0.000000000023 -1088.46857080 9 1.083769544313e+03 -5.866334327696e+03 2.029809599526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797140 -18.754223 -14.093800 -14.089897 -14.055572 -14.050985 -14.042182 -14.028366 -14.026829 -14.023785 -10.067174 -10.065044 -10.032741 -10.021919 -9.989421 -9.986600 -9.984866 -9.983094 -9.978464 -9.977847 -9.970292 -9.967764 -9.942851 -1.016623 -0.983540 -0.956148 -0.943613 -0.928631 -0.902259 -0.890315 -0.874134 -0.848389 -0.834065 -0.766960 -0.739187 -0.721313 -0.675305 -0.663426 -0.638016 -0.623378 -0.613411 -0.592973 -0.581061 -0.556132 -0.541847 -0.517711 -0.501840 -0.499873 -0.490869 -0.483949 -0.472596 -0.469086 -0.459751 -0.445498 -0.444102 -0.415599 -0.410594 -0.405812 -0.396451 -0.394287 -0.391877 -0.384533 -0.375916 -0.372326 -0.368918 -0.350860 -0.324674 -0.314978 -0.302097 -0.291847 -0.283961 -0.269417 -0.267499 -0.261687 -0.257249 -0.244789 -0.238069 -0.230875 -0.214881 -0.209205 -0.141440 -0.125963 -0.100575 -0.093511 -0.075939 -0.053907 -0.044913 0.013470 0.025020 0.056165 0.065544 0.070201 0.080587 0.083386 0.091278 0.097912 0.106084 0.109846 0.116635 0.124308 0.128782 0.135543 0.141167 0.143811 0.153528 0.156093 0.161877 0.169964 0.172619 0.185074 0.191987 0.197339 0.203143 0.217933 0.219725 0.221878 0.225187 0.231905 0.241700 0.246936 0.250121 0.255401 0.261474 0.272202 0.276329 0.279302 0.280863 0.288542 0.293514 0.299452 0.309324 0.313116 0.320797 0.325405 0.326679 0.334534 0.340057 0.341526 0.352812 0.356230 0.356899 0.362229 0.375974 0.377640 0.382635 0.390886 0.406190 0.408597 0.420999 0.430903 0.441656 0.448930 0.449537 0.459492 0.478168 0.485202 0.489591 0.501227 0.510205 0.517581 0.524470 0.526853 0.544089 0.556158 0.561221 0.571471 0.577758 0.583142 0.587828 0.602294 0.606208 0.618354 0.624029 0.631030 0.643339 0.645720 0.653677 0.660413 0.674362 0.682127 0.704615 0.720054 0.723601 0.732684 0.754798 0.764304 0.777718 0.800237 0.806394 0.814577 0.828404 0.857145 0.859300 0.868617 0.877187 0.888246 0.896797 0.924322 0.932802 0.953247 0.955209 0.972569 0.993290 1.004512 1.015726 1.026066 1.054783 1.062508 1.079266 1.090935 1.115013 1.169778 1.185897 1.204783 1.216382 1.248104 1.266038 1.284099 1.362900 1.386406 1.397346 1.415153 1.444991 1.483451 1.509551 1.609493 1.711358 22.291620 22.339164 22.363732 22.380863 22.393546 22.440283 22.520369 22.549818 22.558723 22.571448 22.613367 22.620218 22.630765 31.403986 31.441861 31.470538 31.475461 31.493707 31.516928 31.518131 31.525982 41.481586 41.553443 29.117296 29.116817 22.043888 22.042705 22.045557 22.045101 22.045427 22.046100 22.046254 22.044765 15.957807 15.958891 15.954173 15.956241 15.953224 15.954026 15.953872 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-0.000005302 -0.000014083 0.000036861 0.000004229 -0.000047104 -0.000056076 0.000044821 0.000092584 0.000019637 0.000003069 0.000006791 -0.000043656 0.000011862 0.000011959 -0.000014123 0.000019840 0.000009870 0.000018940 0.000001074 0.000046314 0.000043201 -0.000004194 -0.000004433 0.000000741 -0.000011671 0.000008107 0.000042667 0.000030945 -0.000141157 -0.000008279 0.000002772 0.000023524 0.000016178 0.000017985 -0.000038860 -0.000017727 -0.000044840 -0.000020252 -0.000017604 -0.000185274 -0.000090220 0.000033066 0.000040425 0.000012948 0.000012567 -0.000032644 0.000020839 0.000066419 0.000015972 -0.000009506 -0.000011342 0.000027070 -0.000016150 -0.000022205 -0.000030082 -0.000028774 -0.000006893 -0.000073884 0.000002058 0.000008178 -0.000009674 0.000022140 -0.000019211 0.000014664 -0.000034311 -0.000003411 0.000014695 0.000001860 0.000003606 -0.000001876 -0.000002543 0.000009519 0.000004666 0.000001283 -0.000004768 -0.000005393 0.000002514 -0.000000393 0.000007791 0.000004166 -0.000002626 -0.000006658 0.000011044 0.000026934 0.000010649 0.000003169 300.1914999999998 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000268565 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H10N8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1914999999998 0 1 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29334.inp" -scrdir="/scratch/" chk=000268565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268565 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 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000187 0.000046 0.055358 0.015531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.438083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.2866409108 250 592 250 80 80 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 33 33 33 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 0 300.1914999999998 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439404 0.000000 4.124931 2.665347 0.000000 2.886245 6.336716 3.677316 0.000000 4.896101 4.433105 2.357576 2.865502 0.000000 2.342815 4.231890 2.416764 3.738736 4.206601 0.000000 4.670094 2.333738 2.385860 5.529147 4.743023 2.327322 0.000000 6.425055 8.698191 6.361750 3.619428 4.270733 7.239338 8.635949 0.000000 8.825015 12.274680 9.830346 6.551275 7.903755 10.247710 11.963752 3.746800 0.000000 9.747091 12.278228 10.029121 7.148902 7.859659 10.851811 12.312332 3.709106 2.436603 0.000000 3.709167 3.965805 1.388040 2.421763 1.370095 2.839075 3.658131 4.995191 8.451634 8.673414 0.000000 2.437850 5.095604 2.436583 1.361372 2.467201 2.486029 4.167797 4.753322 7.870335 8.379491 1.434661 0.000000 3.532114 2.927984 1.387207 4.118867 3.623805 1.322330 1.410434 7.291906 10.574432 10.966730 2.387491 2.757496 0.000000 1.254886 5.242107 2.870284 2.491318 3.830655 1.429469 3.661083 6.098140 8.923362 9.628553 2.551018 1.512401 2.389999 0.000000 4.251565 6.619212 4.098988 1.369079 2.438306 4.818948 6.274690 2.423715 5.772808 6.087632 2.711166 2.334332 4.903297 3.733541 0.000000 5.082597 5.785279 3.572058 2.443848 1.353347 4.999313 5.934815 2.917981 6.575017 6.522262 2.307202 2.744562 4.694692 4.255686 1.432915 0.000000 5.140124 8.076272 5.568674 2.410283 3.787301 6.123162 7.717426 1.311343 4.337907 4.753658 4.181000 3.658591 6.331109 4.900552 1.469917 2.544214 0.000000 5.995396 1.269859 2.898300 6.467806 5.075752 3.665603 1.402303 9.239943 12.715425 12.888064 4.286250 5.134005 2.523236 4.906274 6.996608 6.387668 8.465889 0.000000 7.095461 2.456219 4.399263 7.895577 6.590214 4.763222 2.462059 10.752372 14.205325 14.402401 5.784377 6.543742 3.825854 6.122350 8.489866 7.904184 9.957005 1.516519 0.000000 7.437695 10.102137 7.746973 4.781670 5.674765 8.489574 9.993123 1.406525 2.443349 2.443384 6.371879 6.014921 8.631125 7.269770 3.729959 4.321954 2.372986 10.632419 12.142572 0.000000 7.612325 10.920630 8.470527 5.232562 6.566467 8.930863 10.609439 2.505983 1.361965 2.785352 7.093599 6.534590 9.223873 7.631278 4.425435 5.249572 3.011775 11.354031 12.843846 1.428155 0.000000 8.655800 10.925442 8.699063 5.957830 6.514371 9.612616 10.998303 2.449062 2.782603 1.361149 7.354672 7.134826 9.667839 8.438488 4.825567 5.184321 3.579686 11.546158 13.060420 1.426248 2.420057 0.000000 9.756262 12.836459 10.472682 7.334435 8.407529 11.071621 12.688665 4.143760 1.365792 1.368814 9.092560 8.634170 11.310817 9.777222 6.416755 7.054901 4.986676 13.362438 14.870080 2.738262 2.322423 2.322034 0.000000 5.160959 1.869133 1.040173 4.549344 2.603301 3.321735 2.550473 6.846576 10.416805 10.456236 2.136847 3.399421 2.095356 3.907169 4.752478 3.945277 6.207468 2.510009 4.010736 8.249663 9.062459 9.108109 10.985776 0.000000 6.155090 6.401232 4.452494 3.424717 2.099655 6.063471 6.838123 2.633109 6.291656 5.947432 3.300547 3.837336 5.669010 5.348740 2.194831 1.093108 2.784378 7.145906 8.653781 3.956792 5.040708 4.608340 6.610542 4.644132 0.000000 4.631265 3.246965 3.266468 6.003799 5.606181 2.404845 1.024630 9.307446 12.506432 12.974253 4.417310 4.662924 2.033209 3.833886 6.902447 6.723504 8.303922 2.112213 2.604099 10.630567 11.165937 11.683674 13.286220 3.557677 7.679376 0.000000 4.848823 8.705976 6.099690 2.544855 4.615355 6.232695 8.069815 2.139453 4.115035 4.930470 4.742757 3.904377 6.660396 4.886597 2.177813 3.492543 1.107064 8.958584 10.411976 2.687593 2.882282 3.951278 4.924500 6.855392 3.868093 8.541604 0.000000 8.047977 2.570782 4.972315 8.596113 6.977577 5.705209 3.377889 11.223093 14.752693 14.827742 6.351698 7.270380 4.647792 7.011115 9.057223 8.323624 10.526074 2.141030 1.098834 12.624847 13.392668 13.475481 15.360355 4.378736 8.970356 3.669222 11.067027 0.000000 7.163899 3.179405 4.850212 8.189564 7.085800 4.897036 2.765010 11.165103 14.618593 14.785386 6.200574 6.838426 4.122891 6.281187 8.865652 8.367098 10.318841 2.174116 1.105279 12.547395 13.263581 13.445865 15.266526 4.577115 9.156731 2.651487 10.712778 1.793736 0.000000 7.165858 3.178803 4.849792 8.188351 7.083731 4.899149 2.766762 11.160416 14.487104 14.850984 6.199474 6.837964 4.124073 6.282486 8.863046 8.364333 10.315196 2.174022 1.105279 12.529624 13.129076 13.527401 15.232973 4.575802 9.153590 2.654651 10.713495 1.793789 1.787505 0.000000 6.959477 10.577383 8.083338 4.779500 6.363957 8.361586 10.116892 2.792599 2.099156 3.880402 6.735307 6.063103 8.734754 7.049711 4.169361 5.128371 2.886435 10.927313 12.389335 2.203067 1.097252 3.431908 3.307272 8.737015 5.101534 10.618034 2.576827 12.986084 12.827544 12.593394 0.000000 8.860481 10.575968 8.493944 6.096604 6.256062 9.604377 10.821304 2.686416 3.877258 2.103306 7.205722 7.157019 9.541463 8.522630 4.884584 4.996114 3.860726 11.270128 12.776455 2.191156 3.426606 1.094936 3.310612 8.810448 4.298715 11.558046 4.422466 13.128003 13.146045 13.318897 4.363296 0.000000 10.731825 13.929188 11.561843 8.383010 9.500079 12.118342 13.767959 5.236757 2.101814 2.103599 10.180470 9.695515 12.385903 10.805638 7.498155 8.147533 6.058570 14.452825 15.959512 3.831259 3.305035 3.304340 1.093139 12.078737 7.688739 14.352782 5.931260 16.453018 16.352050 16.315425 4.190729 4.195700 0.000000 C13H10N8O2 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 0 300.1914999999998 AuxInfo=1/0/N:19,21,22,17,16,23,18,20,15,12,11,14,13,9,10,8,5,7,4,3,6,2,1/E:(2,3)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,19.2,21.2,22.1,23.1/rA:33O1O1NN2N2N2NN2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s11;s3s6s7;s1s6s12;s4;s5s15;s8s15;s2s7;s18;s8;s9s20;s10s20;s9s10;s3;s16;s7;s17;s19;s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8863519 0.0823785 0.0762392 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= 12561 NPrTT= 66216 LenC2= 9464 LenP2D= 30317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.73D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1088.11131596128 -1087.27791319937 0.833402761912 -1088.01755290588 -0.739639706512 -1086.46539144887 1.552161457004 -1088.43508211461 -1.969690665733 -1088.43339665364 0.001685460965 -1088.45014111695 -0.016744463305 -1088.46823504692 -0.018093929976 -1088.46845404268 -0.000218995755 -1088.46848921697 -0.000035174296 -1088.46850371481 -0.000014497839 -1088.46858868188 -0.000084967070 -1088.46858996809 -0.000001286211 -1088.46858384871 0.000006119388 -1088.46859292649 -0.000009077788 -1088.46859318064 -0.000000254147 -1088.46859318512 -0.000000004476 -1088.46859318568 -0.000000000565 -1088.46859318569 -0.000000000011 -1088.46859318570 -0.000000000009 -1088.46859319 20 1.083769452332e+03 -5.866334171222e+03 2.029809484793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.48D+03 2.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.96D+02 3.02D+00. 99 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.65D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.03D-03 6.40D-03. 94 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.06D-07 9.17D-05. 29 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 7.04D-11 9.74D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.34D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 522 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.243 -6.577 196.361 -0.559 7.182 95.486 808.274 -22.329 520.073 -1.716 19.017 166.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2982.400S Thu Mar 1 10:05:21 2018 -18.79714 -18.75422 -14.09380 -14.08989 -14.05557 -14.05099 -14.04218 -14.02837 -14.02683 -14.02379 -10.06718 -10.06504 -10.03274 -10.02192 -9.98942 -9.98660 -9.98487 -9.98310 -9.97846 -9.97785 -9.97029 -9.96777 -9.94285 -1.01662 -0.98354 -0.95615 -0.94361 -0.92863 -0.90226 -0.89032 -0.87413 -0.84839 -0.83407 -0.76696 -0.73919 -0.72131 -0.67531 -0.66343 -0.63802 -0.62338 -0.61341 -0.59297 -0.58106 -0.55613 -0.54185 -0.51771 -0.50184 -0.49987 -0.49087 -0.48395 -0.47260 -0.46909 -0.45975 -0.44550 -0.44410 -0.41560 -0.41059 -0.40581 -0.39645 -0.39429 -0.39188 -0.38453 -0.37592 -0.37233 -0.36892 -0.35086 -0.32467 -0.31498 -0.30210 -0.29185 -0.28396 -0.26942 -0.26750 -0.26169 -0.25725 -0.24479 -0.23807 -0.23088 -0.21488 -0.20921 -0.14144 -0.12596 -0.10058 -0.09351 -0.07594 -0.05391 -0.04491 0.01347 0.02502 0.05616 0.06554 0.07020 0.08059 0.08337 0.09127 0.09790 0.10608 0.10984 0.11664 0.12432 0.12878 0.13554 0.14117 0.14382 0.15353 0.15608 0.16186 0.16996 0.17262 0.18505 0.19197 0.19727 0.20312 0.21792 0.21968 0.22186 0.22518 0.23190 0.24167 0.24692 0.25009 0.25539 0.26145 0.27222 0.27630 0.27930 0.28086 0.28854 0.29350 0.29945 0.30931 0.31310 0.32077 0.32541 0.32667 0.33452 0.34004 0.34152 0.35280 0.35622 0.35688 0.36222 0.37598 0.37760 0.38263 0.39086 0.40619 0.40859 0.42100 0.43089 0.44164 0.44894 0.44953 0.45949 0.47818 0.48518 0.48960 0.50124 0.51020 0.51758 0.52447 0.52686 0.54409 0.55616 0.56122 0.57148 0.57778 0.58316 0.58784 0.60231 0.60621 0.61836 0.62403 0.63104 0.64334 0.64574 0.65369 0.66041 0.67436 0.68213 0.70462 0.72007 0.72360 0.73268 0.75480 0.76430 0.77770 0.80023 0.80639 0.81456 0.82838 0.85716 0.85933 0.86862 0.87717 0.88823 0.89679 0.92432 0.93279 0.95325 0.95520 0.97259 0.99328 1.00451 1.01572 1.02605 1.05475 1.06249 1.07925 1.09091 1.11500 1.16978 1.18587 1.20480 1.21639 1.24809 1.26603 1.28409 1.36290 1.38638 1.39727 1.41512 1.44496 1.48346 1.50954 1.60949 1.71135 22.29162 22.33916 22.36373 22.38086 22.39354 22.44028 22.52036 22.54982 22.55872 22.57145 22.61337 22.62022 22.63076 31.40398 31.44186 31.47054 31.47546 31.49370 31.51693 31.51813 31.52598 41.48159 41.55344 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 O O N N N N N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.170082 -0.273102 -0.412585 0.061207 0.000947 -0.039946 -0.393870 -0.057444 0.007110 0.009837 0.177107 -0.163647 0.195478 -0.018697 0.203785 -0.369626 -0.372131 0.263827 -0.776640 0.242559 -0.332398 -0.347082 -0.338844 0.406560 0.290187 0.366607 0.269543 0.276233 0.251768 0.251855 0.265823 0.268887 0.256771 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 23 O O N N N N N N N N C C C C C C C C C C C C C -0.170082 -0.273102 -0.006025 0.061207 0.000947 -0.039946 -0.027263 -0.057444 0.007110 0.009837 0.177107 -0.163647 0.195478 -0.018697 0.203785 -0.079439 -0.102587 0.263827 0.003217 0.242559 -0.066575 -0.078195 -0.082074 0.00000 -2.81974313e+00 -1.18430524e+00 1.11981657e-01 4.84243339e+02 -6.57677721e+00 1.96360856e+02 -5.58568214e-01 7.18163744e+00 9.54857020e+01 -47.6972 -2.2539 -0.0008 -0.0005 0.0003 4.1325 6.7737 19.7832 34.3747 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 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 -47.6931 19.7534 34.3548 40.4403 57.3834 79.0454 95.9234 103.8702 123.6072 163.5359 172.9361 188.8599 204.9088 241.2882 260.1073 293.2398 310.1298 351.9381 388.9705 405.9785 448.8545 462.3727 475.8241 493.9517 519.3027 552.3332 563.7287 571.3998 588.2493 606.0486 608.7521 632.5195 675.1550 716.9794 728.1574 732.9368 743.8563 751.9909 817.2015 823.4073 831.6265 884.6664 905.5049 909.4599 919.9904 937.6778 944.9444 953.6762 979.1907 983.2050 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