Gaussian 09 GINC-KIMIK2029 CBGUSER 000216926 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.1668999999998 0 1 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6763.inp" -scrdir="/scratch/" chk=000216926.chk nprocshared=4 mem=7GB #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 000216926 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 12 13 15 15 16 16 17 18 18 19 20 20 21 21 22 7 11 13 22 14 8 8 11 14 24 10 17 14 15 16 12 13 12 23 20 17 25 18 26 19 19 27 28 21 29 22 30 31 1.3865 1.4173 1.4125 1.3945 1.2083 1.2182 1.2187 1.3973 1.423 1.0249 1.3485 1.4836 1.4969 1.397 1.4054 1.4506 1.4416 1.3729 1.0772 1.3766 1.4026 1.0978 1.3976 1.0951 1.4035 1.3967 1.0924 1.0974 1.4389 1.0756 1.3719 1.0736 1.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 11 11 14 1 4 4 5 14 14 15 7 7 12 1 1 6 10 10 11 2 2 10 3 3 6 9 9 17 9 9 18 8 8 15 16 16 19 17 17 18 13 13 21 20 20 22 2 2 21 1 2 6 6 6 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 21 21 21 22 22 22 11 22 14 24 24 10 5 17 17 15 16 16 12 13 13 6 12 12 11 23 23 10 20 20 6 9 9 17 25 25 18 26 26 15 19 19 19 27 27 18 28 28 21 29 29 22 30 30 21 31 31 107.2367 105.3863 122.1684 116.5272 121.2903 108.3938 125.4187 117.3494 117.2314 121.1807 118.1963 120.5634 110.0317 123.3726 126.5957 113.683 109.8278 136.4893 104.5101 126.5344 128.9555 115.0427 110.151 134.8063 121.6501 125.1705 113.1702 118.6226 121.612 119.762 120.0094 119.7435 120.2456 119.1715 119.3902 121.4382 120.2418 119.9355 119.8214 119.1181 119.7951 121.0864 106.7487 127.2412 126.0101 106.8222 125.2161 127.9617 110.8918 112.9703 136.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 7 7 22 22 13 13 14 14 24 24 11 11 24 24 1 1 4 4 5 5 15 15 16 16 14 14 16 16 14 14 15 15 7 7 13 13 7 7 12 12 1 1 6 6 2 2 10 10 9 9 25 25 9 9 26 26 8 8 15 15 16 16 27 27 13 13 29 29 20 20 30 30 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 11 11 13 13 22 22 11 11 11 11 14 14 14 14 10 10 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 12 12 12 12 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 10 6 12 10 20 21 31 1 12 1 12 3 9 3 9 12 13 15 19 15 19 3 6 3 6 17 25 17 25 18 26 18 26 11 23 11 23 2 20 2 20 10 23 10 23 21 29 21 29 8 19 8 19 19 27 19 27 18 28 18 28 17 28 17 28 22 30 22 30 2 31 2 31 0.0136 179.9556 -0.0387 -179.959 0.0081 -0.0062 179.9766 178.7069 -1.301 0.0564 -179.9515 -1.2935 179.7528 177.2935 -1.6602 0.0149 -179.9732 -177.6917 2.1807 2.5559 -177.5717 123.5827 -57.507 -53.6229 125.2874 -178.0251 1.3015 -0.8853 178.4413 178.1833 -1.3705 0.9597 -178.5941 -0.0379 179.9911 179.9498 -0.0212 -179.6789 0.3646 0.3349 -179.6215 0.0458 -179.9842 -179.9466 0.0234 -0.0069 -179.9814 179.9511 -0.0234 -179.7276 0.4028 0.933 -178.9366 -0.5312 179.88 179.0204 -0.5685 -179.8568 -0.0494 0.0126 179.82 0.0504 -179.7545 179.6397 -0.1651 0.0029 -179.9777 179.9778 -0.0028 0.0021 -179.975 179.982 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 8789 LenP2D= 28247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00584 0.01321 0.01504 0.01539 0.01598 0.01625 0.01681 0.01704 0.01718 0.01801 0.01830 0.01850 0.01968 0.02000 0.02020 0.02052 0.02063 0.02083 0.02101 0.02113 0.02125 0.02142 0.02158 0.02313 0.04520 0.04723 0.09627 0.14791 0.14905 0.15757 0.16000 0.16000 0.16004 0.16016 0.16022 0.16061 0.18564 0.21677 0.22012 0.22342 0.22450 0.22729 0.23895 0.24113 0.24561 0.24964 0.25001 0.25006 0.25021 0.25193 0.25492 0.29049 0.30078 0.33190 0.33904 0.33979 0.34241 0.34539 0.34909 0.36343 0.36542 0.36732 0.37077 0.37560 0.38428 0.39316 0.40510 0.41061 0.41527 0.41897 0.42102 0.43399 0.43691 0.44510 0.45165 0.45686 0.46106 0.46241 0.47171 0.47703 0.50882 0.51423 0.57490 0.73534 0.95933 0.99277 RFO step: Lambda=-2.22196824D-07. 1 2 0.00113581 0.00000060 0.00000042 0.00000022 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 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 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 2.78878 2.64555 2.67428 2.65267 2.39117 2.43552 2.43958 2.63077 2.64859 1.93242 2.58395 2.81351 2.84558 2.67356 2.68494 2.72661 2.73991 2.61381 2.04731 2.62714 2.66312 2.06922 2.66402 2.06853 2.66558 2.66665 2.06754 2.06558 2.72764 2.05562 2.62022 2.05589 2.05260 1.88564 1.85758 2.16157 2.01865 2.10222 1.80840 2.16979 2.05710 2.05630 2.16255 2.03722 2.08315 1.97874 2.09272 2.21173 1.98823 1.93238 2.36258 1.81961 2.23447 2.22910 2.03180 1.90980 2.34158 2.12330 2.13225 2.02758 2.07224 2.16075 2.04965 2.10829 2.05640 2.11847 2.06598 2.07699 2.14020 2.10059 2.09250 2.09010 2.06180 2.08695 2.13441 1.86968 2.18928 2.22422 1.86713 2.21313 2.20292 1.92059 2.01680 2.34579 -0.00037 3.14058 -0.00071 3.14115 -0.00005 -0.00071 3.14125 3.13401 -0.00799 0.03403 -3.10798 -0.03711 3.11516 3.06098 -0.06993 0.00131 3.14156 -3.14030 -0.00443 0.00328 3.13915 2.87235 -0.27998 -0.24398 2.88688 -3.12837 -0.02314 -0.01267 3.09255 3.13257 -0.00142 0.01504 -3.11894 -0.00175 3.13627 3.14130 -0.00386 -3.13879 0.00229 0.00126 -3.14084 0.00143 -3.13661 -3.13976 0.00538 0.00075 -3.14158 -3.14036 0.00049 3.13764 0.00199 0.03010 -3.10556 -0.00642 3.13674 3.12729 -0.01273 -3.12906 0.00562 0.00656 3.14124 -0.00429 -3.13877 3.13573 0.00125 -0.00117 3.14123 3.14118 0.00040 0.00116 -3.14089 -3.14123 -0.00009 -0.00007 -0.00002 0.00001 -0.00003 0.00008 0.00007 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00012 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00006 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00006 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 -0.00001 -0.00001 0.00002 0.00012 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00003 0.00005 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00003 0.00002 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00007 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00007 0.00002 -0.00010 0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00001 0.00005 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00007 -0.00006 -0.00001 0.00022 -0.00018 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0.00012 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00013 -0.00013 0.00000 -0.00023 -0.00010 0.00034 0.00004 0.00004 -0.00007 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00013 0.00011 0.00006 0.00010 -0.00016 -0.00014 0.00011 0.00003 -0.00015 0.00007 0.00014 -0.00008 -0.00012 0.00031 0.00013 -0.00036 -0.00044 -0.00057 -0.00065 0.00079 0.00006 0.00101 0.00028 0.00011 0.00010 0.00003 0.00010 -0.00004 0.00002 0.00112 0.00185 0.00110 0.00183 0.00000 0.00033 0.00001 0.00034 0.00006 -0.00021 0.00005 -0.00023 -0.00004 0.00005 -0.00003 0.00006 0.00007 0.00011 0.00006 0.00010 -0.00006 -0.00015 0.00002 -0.00007 -0.00011 0.00004 -0.00015 0.00000 0.00000 -0.00006 -0.00031 -0.00037 -0.00006 -0.00006 0.00023 0.00022 -0.00002 -0.00012 0.00005 -0.00005 0.00001 0.00012 0.00002 0.00012 0.00029 0.00008 0.00014 -0.00007 -0.00037 -0.00014 -0.00016 0.00007 -0.00019 0.00001 0.00002 -0.00005 0.00013 0.00009 0.00011 0.00002 -0.00001 0.00000 0.00003 -0.00026 -0.00001 0.00008 -0.00005 -0.00001 0.00002 0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00008 -0.00005 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00002 0.00000 -0.00017 0.00011 -0.00004 -0.00008 0.00011 0.00025 -0.00013 0.00009 0.00004 0.00002 0.00003 -0.00005 -0.00017 0.00003 0.00013 -0.00004 0.00011 -0.00006 -0.00001 0.00001 0.00000 0.00011 -0.00008 -0.00002 -0.00016 -0.00008 0.00024 0.00006 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00006 0.00005 -0.00011 -0.00002 0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00011 0.00009 0.00002 0.00010 -0.00012 -0.00007 0.00005 0.00002 0.00007 -0.00010 -0.00005 -0.00029 -0.00021 0.00096 0.00027 -0.00035 -0.00042 -0.00036 -0.00043 0.00071 0.00033 0.00072 0.00034 -0.00007 -0.00003 -0.00024 -0.00016 0.00004 0.00012 0.00127 0.00165 0.00108 0.00146 -0.00008 0.00017 0.00011 0.00037 0.00008 -0.00006 -0.00010 -0.00024 0.00004 0.00008 0.00000 0.00004 0.00012 0.00002 0.00017 0.00007 0.00001 -0.00003 0.00007 0.00004 -0.00057 0.00000 -0.00048 0.00010 0.00002 -0.00007 -0.00022 -0.00031 0.00003 0.00001 0.00018 0.00016 -0.00009 -0.00011 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00006 0.00115 0.00040 0.00056 -0.00018 -0.00131 -0.00043 -0.00057 0.00030 2.78859 2.64555 2.67430 2.65262 2.39130 2.43561 2.43969 2.63078 2.64858 1.93242 2.58398 2.81325 2.84557 2.67364 2.68489 2.72660 2.73993 2.61386 2.04732 2.62713 2.66317 2.06918 2.66403 2.06854 2.66566 2.66660 2.06754 2.06559 2.72771 2.05561 2.62021 2.05587 2.05260 1.88547 1.85769 2.16153 2.01858 2.10233 1.80865 2.16965 2.05719 2.05634 2.16257 2.03724 2.08310 1.97857 2.09275 2.21186 1.98819 1.93248 2.36251 1.81960 2.23448 2.22909 2.03191 1.90971 2.34156 2.12314 2.13218 2.02782 2.07231 2.16073 2.04961 2.10834 2.05637 2.11845 2.06604 2.07704 2.14009 2.10057 2.09250 2.09011 2.06187 2.08690 2.13440 1.86969 2.18917 2.22432 1.86715 2.21323 2.20280 1.92052 2.01685 2.34581 -0.00030 3.14048 -0.00076 3.14087 -0.00026 0.00025 3.14151 3.13367 -0.00841 0.03367 -3.10840 -0.03640 3.11549 3.06170 -0.06959 0.00124 3.14153 -3.14054 -0.00459 0.00332 3.13928 2.87362 -0.27833 -0.24290 2.88834 -3.12845 -0.02297 -0.01256 3.09293 3.13266 -0.00147 0.01494 -3.11919 -0.00170 3.13636 3.14130 -0.00383 -3.13867 0.00232 0.00143 -3.14077 0.00143 -3.13664 -3.13969 0.00542 0.00018 -3.14158 -3.14084 0.00059 3.13766 0.00192 0.02987 -3.10586 -0.00639 3.13675 3.12747 -0.01258 -3.12914 0.00552 0.00656 3.14122 -0.00427 -3.13873 3.13578 0.00132 -0.00002 -3.14155 -3.14144 0.00021 -0.00014 -3.14132 3.14139 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000028 0.006052 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.897097e-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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 12 13 15 15 16 16 17 18 18 19 20 20 21 21 22 7 11 13 22 14 8 8 11 14 24 10 17 14 15 16 12 13 12 23 20 17 25 18 26 19 19 27 28 21 29 22 30 31 1.4758 1.4 1.4152 1.4037 1.2654 1.2888 1.291 1.3921 1.4016 1.0226 1.3674 1.4888 1.5058 1.4148 1.4208 1.4429 1.4499 1.3832 1.0834 1.3902 1.4093 1.095 1.4097 1.0946 1.4106 1.4111 1.0941 1.0931 1.4434 1.0878 1.3866 1.0879 1.0862 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 7 13 11 11 14 1 4 4 5 14 14 15 7 7 12 1 1 6 10 10 11 2 2 10 3 3 6 9 9 17 9 9 18 8 8 15 16 16 19 17 17 18 13 13 21 20 20 22 2 2 21 1 2 6 6 6 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 21 21 21 22 22 22 11 22 14 24 24 10 5 17 17 15 16 16 12 13 13 6 12 12 11 23 23 10 20 20 6 9 9 17 25 25 18 26 26 15 19 19 19 27 27 18 28 28 21 29 29 22 30 30 21 31 31 108.0394 106.4315 123.8486 115.6603 120.4481 103.6135 124.3195 117.8631 117.8172 123.9048 116.724 119.3556 113.3735 119.9039 126.7225 113.9171 110.7172 135.3657 104.2562 128.0256 127.7178 116.4138 109.4233 134.1629 121.656 122.169 116.172 118.7309 123.8018 117.4362 120.7962 117.8231 121.3792 118.3719 119.0029 122.6243 120.355 119.8912 119.7538 118.1323 119.5735 122.293 107.1245 125.4368 127.4387 106.9787 126.803 126.2182 110.0419 115.5541 134.404 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 11 7 7 22 22 13 13 14 14 24 24 11 11 24 24 1 1 4 4 5 5 15 15 16 16 14 14 16 16 14 14 15 15 7 7 13 13 7 7 12 12 1 1 6 6 2 2 10 10 9 9 25 25 9 9 26 26 8 8 15 15 16 16 27 27 13 13 29 29 20 20 30 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 11 11 13 13 22 22 11 11 11 11 14 14 14 14 10 10 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 12 12 12 12 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 10 6 12 10 20 21 31 1 12 1 12 3 9 3 9 12 13 15 19 15 19 3 6 3 6 17 25 17 25 18 26 18 26 11 23 11 23 2 20 2 20 10 23 10 23 21 29 21 29 8 19 8 19 19 27 19 27 18 28 18 28 17 28 17 28 22 30 22 30 2 31 2 -0.0213 179.9417 -0.0406 179.9749 -0.003 -0.0405 179.9801 179.5657 -0.4578 1.9496 -178.0739 -2.126 178.4857 175.3814 -4.0069 0.075 179.9979 -179.9258 -0.2537 0.1881 179.8602 164.5733 -16.0418 -13.9787 165.4061 -179.2423 -1.326 -0.726 177.1902 179.4831 -0.0811 0.8619 -178.7024 -0.1002 179.6953 179.9832 -0.2213 -179.8394 0.1315 0.0723 -179.9568 0.0818 -179.7145 -179.8952 0.3085 0.043 -179.9994 -179.9294 0.0282 179.7734 0.1139 1.7243 -177.9352 -0.3681 179.7219 179.1805 -0.7295 -179.2816 0.3222 0.3759 179.9797 -0.2458 -179.8382 179.6643 0.0719 -0.0669 -180.0208 -180.0234 0.0227 0.0666 -179.9595 180.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 290.1668999999998 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601246 0.000000 4.202794 5.282617 0.000000 8.356580 11.712393 6.958790 0.000000 6.804638 10.230968 6.052359 2.165671 0.000000 2.356317 5.478526 2.299806 6.493185 5.232220 0.000000 1.386477 3.677391 4.950523 9.687674 8.069789 3.534021 0.000000 7.201219 10.544743 5.937104 1.218176 1.218743 5.364248 8.514897 0.000000 4.775742 7.379691 2.405071 4.718488 4.124136 2.437569 5.966915 3.764445 0.000000 2.218261 2.407685 4.389632 9.995326 8.440636 3.627799 1.348494 8.813876 5.913036 0.000000 1.417316 4.223880 2.805269 7.823485 6.404043 1.397308 2.257362 6.665092 3.760743 2.233196 0.000000 2.283369 2.906537 2.942777 8.914366 7.499237 2.572942 2.294078 7.753795 4.629191 1.450604 1.372929 0.000000 3.605415 1.412463 5.427019 11.361855 9.782115 5.015024 2.456665 10.174910 7.206464 1.441565 3.636823 2.583736 0.000000 3.699028 5.882854 1.208282 6.068646 5.106064 1.422953 4.725731 5.010663 1.496916 4.499975 2.468694 3.161354 5.744953 0.000000 5.155685 8.181444 3.494875 3.571407 2.729104 3.031309 6.425081 2.489385 1.397010 6.548782 4.369871 5.381621 7.889906 2.521466 0.000000 5.824106 8.147865 3.036552 4.945477 4.946456 3.538432 6.975999 4.267309 1.405389 6.850678 4.783084 5.532516 8.084948 2.490761 2.433813 0.000000 6.438890 9.563305 4.697177 2.312093 2.311127 4.356124 7.749114 1.483639 2.407525 7.926614 5.725307 6.760749 9.278829 3.794125 1.402588 2.783675 0.000000 6.983590 9.535101 4.376063 4.131162 4.724209 4.725680 8.209166 3.770676 2.427603 8.176845 6.047218 6.882649 9.444151 3.781877 2.814852 1.397630 2.414246 0.000000 7.258468 10.181692 5.066952 2.736060 3.573701 5.066039 8.559036 2.492976 2.804023 8.659814 6.453996 7.421388 9.988390 4.299839 2.447591 2.422920 1.403534 1.396719 0.000000 4.497645 2.286829 6.795814 12.540621 10.885374 6.226993 3.156971 11.345632 8.501111 2.601897 4.830202 3.914095 1.376555 7.062213 9.127271 9.396948 10.511827 10.744573 11.259692 0.000000 5.781572 2.278393 7.458775 13.578657 11.955783 7.267086 4.499756 12.385517 9.400102 3.693644 5.895204 4.776304 2.259869 7.917814 10.105678 10.225959 11.500166 11.604475 12.196861 1.438922 0.000000 5.786821 1.394454 6.645728 13.085688 11.562154 6.852818 4.689239 11.911562 8.772683 3.570722 5.565340 4.280601 2.232652 7.275883 9.565827 9.522267 10.950740 10.912672 11.573777 2.257268 1.371915 0.000000 3.334476 2.748711 2.547466 9.099715 7.800252 3.066104 3.327037 7.969242 4.663043 2.263865 2.214718 1.077210 2.965677 3.171643 5.542817 5.436031 6.896013 6.813479 7.455316 4.341281 4.914304 4.129618 0.000000 2.454104 6.290292 3.213901 6.020511 4.736730 1.024910 3.808737 4.910125 2.593173 4.225312 2.069334 3.405125 5.660134 2.142462 2.844426 3.695202 4.040278 4.679489 4.829770 6.767417 7.918021 7.634531 4.033224 0.000000 4.741596 7.888132 3.732049 3.899473 2.415599 2.918723 5.975814 2.692617 2.182769 6.175907 4.098258 5.130877 7.509849 2.769223 1.097779 3.438102 2.168182 3.912356 3.435737 8.688332 9.704293 9.243438 5.396785 2.674902 0.000000 5.932522 7.788073 2.889217 6.019726 6.018533 3.769683 6.957651 5.362259 2.168258 6.698189 4.816450 5.371385 7.834144 2.681529 3.421740 1.095068 3.878644 2.166654 3.416172 9.150615 9.889752 9.125595 5.160021 4.106132 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8.292118 6.212920 6.942279 9.521686 3.805720 2.836292 1.409737 2.420340 0.000000 7.373293 10.272039 5.096193 2.776714 3.653018 5.178096 8.757613 2.498571 2.850307 8.747329 6.557325 7.496205 10.071932 4.353509 2.473688 2.447299 1.410565 1.411129 0.000000 4.522320 2.289962 6.816115 12.631234 10.841455 6.231481 3.105861 11.353728 8.533248 2.616023 4.840409 3.924948 1.390223 7.072377 9.144436 9.496149 10.552994 10.862769 11.359622 0.000000 5.818246 2.286280 7.495622 13.755333 12.058149 7.289115 4.466313 12.491596 9.449713 3.719788 5.924839 4.806156 2.279881 7.952787 10.194949 10.281812 11.596237 11.678454 12.299157 1.443407 0.000000 5.842832 1.403733 6.690361 13.350001 11.818449 6.893303 4.695860 12.118239 8.835315 3.610218 5.616844 4.326690 2.257658 7.331311 9.728024 9.521153 11.101064 10.929373 11.672137 2.274827 1.386560 0.000000 3.339330 2.816660 2.517433 9.289222 8.007165 3.039033 3.388653 8.107990 4.646861 2.276282 2.218195 1.083390 2.993162 3.152897 5.647380 5.331161 6.975223 6.735510 7.470380 4.383051 4.980018 4.207820 0.000000 2.429334 6.318258 3.241374 5.902247 4.253207 1.022592 3.876216 4.634762 2.627430 4.213969 2.053458 3.395953 5.657186 2.112515 2.578438 4.008121 3.933354 4.991869 4.978312 6.766804 7.933339 7.670094 4.005275 0.000000 4.367661 8.154276 4.117864 3.923807 2.369354 2.707973 5.819262 2.643219 2.219072 6.157517 3.976424 5.227207 7.584732 2.884119 1.094982 3.466021 2.146397 3.928860 3.437305 8.712605 9.856699 9.527157 5.642101 2.055336 0.000000 6.270403 7.693536 2.468370 6.091261 6.072590 4.004872 7.313739 5.371682 2.160719 6.805948 5.012723 5.381736 7.871560 2.635959 3.425900 1.094621 3.883022 2.189193 3.447181 9.250094 9.904595 9.033128 4.942844 4.510373 4.363120 0.000000 8.198595 10.185659 4.888015 4.850598 5.775868 5.868602 9.425240 4.667606 3.449638 9.110275 7.109629 7.722311 10.274703 4.664939 3.930361 2.172951 3.416550 1.094097 2.172726 11.637203 12.370977 11.539487 7.400399 6.019889 5.022837 2.525021 0.000000 8.398357 11.364091 6.169581 2.432667 3.975894 6.243486 9.802436 2.694932 3.942887 9.827956 7.628611 8.586788 11.160252 5.446519 3.451414 3.451409 2.169419 2.198673 1.093059 12.441978 13.390637 12.763738 8.560699 5.983272 4.312374 4.372680 2.538197 0.000000 4.510457 3.337693 7.415629 12.739857 10.833297 6.505334 3.034756 11.453738 8.908670 3.034973 5.128343 4.461906 2.206727 7.505470 9.373042 9.973889 10.774577 11.302039 11.682400 1.087789 2.275016 3.330674 5.105200 6.892911 8.831098 9.830105 12.136390 12.747637 0.000000 6.778998 3.335667 8.581516 14.800489 13.063016 8.347546 5.374686 13.531315 10.532146 4.752030 6.973685 5.885441 3.333342 9.037033 11.257674 11.369322 12.661649 12.766057 13.380813 2.269024 1.087930 2.211052 6.065138 8.961581 10.891655 10.985654 13.456341 14.471747 2.756438 0.000000 6.746320 2.113217 7.046364 13.945721 12.526383 7.561173 5.689331 12.742434 9.317829 4.516079 6.364227 5.012628 3.260006 7.831591 10.309121 9.871062 11.649690 11.275251 12.115961 3.353430 2.282539 1.086188 4.680212 8.405556 10.199587 9.281827 11.802367 13.199850 4.393558 2.791251 0.000000 0.8742191 0.0932568 0.0846528 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= 220 220 220 220 221 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 8748 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1077.32552833958 -1077.33742054674 -0.011892207167 -1074.99603621007 2.341384336669 -1077.48847265177 -2.492436441693 -1077.72205621359 -0.233583561823 -1077.74517092358 -0.023114709987 -1077.76466655407 -0.019495630490 -1077.77682835814 -0.012161804068 -1077.77829189702 -0.001463538887 -1077.77838433718 -0.000092440153 -1077.77846910367 -0.000084766493 -1077.77850018644 -0.000031082768 -1077.77853462644 -0.000034440009 -1077.77855037710 -0.000015750653 -1077.77855275071 -0.000002373617 -1077.77860549763 -0.000052746917 -1077.77860551136 -0.000000013730 -1077.77860565950 -0.000000148135 -1077.77860568962 -0.000000030123 -1077.77860569966 -0.000000010043 -1077.77860570273 -0.000000003066 -1077.77860570304 -0.000000000315 -1077.77860570308 -0.000000000035 -1077.77860570308 0.000000000002 -1077.77860570 24 1.074193444699e+03 -5.673560843462e+03 1.944178096779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88492234e-01 -8.83725042e-01 -1.25701962e+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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029003140 0.000131891 -0.011447325 0.001781797 -0.002198885 0.005025445 -0.033627404 0.024408553 -0.063827545 0.095913751 -0.015683141 -0.004724071 -0.047003524 0.053049644 0.066868569 -0.002657311 0.004041399 -0.003394407 -0.049818970 -0.002909403 0.026098987 -0.040002256 -0.030320233 -0.050940983 -0.007046247 -0.000846876 -0.003914174 0.017662384 0.000518490 -0.008200884 0.014932307 -0.003133689 0.003648336 -0.006651786 0.002128006 -0.002812687 0.013166509 -0.002519156 0.001323022 0.023763125 -0.025731860 0.067605817 -0.000328936 0.005877792 0.012892311 -0.004766632 -0.003506004 -0.009190522 -0.005448545 -0.004965847 -0.008678183 0.003519895 -0.006347753 -0.008183263 0.015449770 0.000954776 0.005056865 -0.005921532 0.001475824 -0.001596024 0.000260470 -0.002548318 0.006391903 0.002683384 0.002585613 -0.007660325 0.002154026 0.001210036 -0.004022560 0.000720085 0.000392587 -0.002294386 0.001775493 -0.001081555 -0.001108499 -0.000618993 0.000680999 0.000382847 0.000652274 -0.000915769 -0.000601015 -0.002393942 0.001197411 0.000952767 0.000961831 -0.003249103 0.007986972 -0.010320943 0.001827480 -0.000667673 -0.007793221 0.005477091 -0.010969312 0.095913751 0.021314895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.80544172625 -1077.80553389174 -0.000092165491 -1077.80553359605 0.000000295684 -1077.80549702953 0.000036566525 -1077.80546012819 0.000036901341 -1077.80549488245 -0.000034754260 -1077.80549838968 -0.000003507235 -1077.80549840423 -0.000000014541 -1077.80549840956 -0.000000005333 -1077.80549840979 -0.000000000229 -1077.80549840989 -0.000000000103 -1077.80549840989 0.000000000004 -1077.80549841 12 1.073076615955e+03 -5.644301584727e+03 1.930322364561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 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 -18.859785 -18.844152 -18.819974 -18.819695 -18.776072 -14.230459 -14.087569 -14.060592 -10.048100 -10.028074 -10.000861 -9.979917 -9.972236 -9.969280 -9.969087 -9.969058 -9.963154 -9.956929 -9.956606 -9.928603 -9.924207 -9.923344 -1.129592 -1.054974 -1.032182 -0.992242 -0.974696 -0.903148 -0.843723 -0.818051 -0.768437 -0.747730 -0.745048 -0.728738 -0.700464 -0.666545 -0.648278 -0.605650 -0.595040 -0.567362 -0.560598 -0.550844 -0.530526 -0.519043 -0.503846 -0.488066 -0.483605 -0.477798 -0.464737 -0.460917 -0.445377 -0.441843 -0.436979 -0.430266 -0.413340 -0.412849 -0.399742 -0.394765 -0.380756 -0.370341 -0.369389 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0.77508 0.93535 0.13420 0.21035 0.15985 1.17442 0.81397 0.75915 0.58329 0.93584 0.73374 0.92652 0.06426 0.19485 0.15772 1.17440 0.81391 0.76764 0.36841 0.90016 0.84497 0.82671 -0.16690 0.18202 -0.07968 1.17440 0.81411 0.75644 0.54025 0.91964 0.76718 0.92293 -0.03578 0.22521 0.10289 1.17440 0.81403 0.75899 0.56848 0.97213 0.74582 0.88855 0.16082 0.19184 0.08101 1.17434 0.81417 0.75173 0.53416 0.88091 0.79319 0.95662 0.02742 0.23729 0.18406 1.17437 0.81424 0.75537 0.48594 0.94509 0.80079 0.88134 0.16587 0.26095 -0.02855 1.17447 0.81415 0.77581 0.45894 0.70997 0.83905 0.98707 0.04285 0.23432 0.12818 0.49964 0.17871 0.48760 0.16646 0.50734 0.22483 0.50719 0.20478 0.51272 0.23717 0.50535 0.20019 0.50807 0.21420 0.50966 0.23196 0.50947 0.22521 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 O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.237430 -0.234865 -0.237349 -0.193644 -0.200491 -0.423400 -0.053515 0.022181 0.321090 0.085565 0.330046 -0.408107 0.277558 0.146237 -0.470443 -0.343777 0.368344 -0.187279 -0.356072 -0.353888 -0.255394 -0.164825 0.321644 0.345946 0.267829 0.288033 0.250106 0.294457 0.277728 0.258386 0.265328 0.00000 -4.33913670e-01 -4.91148498e-01 -1.55166396e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1029 -1.2484 -3.9439 4.2813 -112.4794 -126.4126 -133.4791 -9.5133 -14.0536 0.5648 11.6443 -2.2889 -9.3554 -9.5133 -14.0536 0.5648 -328.3043 32.4010 -109.7608 25.6289 3.1268 -183.3780 -17.8800 -1.8857 -19.5099 8.4931 -12492.1121 -307.4030 -1505.7879 125.6588 -796.6633 548.0782 -109.7727 -255.4670 -103.1525 -2366.3584 -2508.2798 -281.6533 -4.5964 -61.4840 94.8958 0 -1077.8054984 5.392E-9 5.36E-5 8.6572717,-1.701778,-6.9554937,-7.0728688,-10.4484902,0.419909 C01 [X(C14H9N3O5)] -0.4339137 -0.4911485 -1.551664 @ -0.000003355 -0.000017746 0.000078166 -0.000055628 0.000070280 0.000015657 -0.000044076 0.000028573 -0.000069467 0.000071993 -0.000011179 0.000020655 -0.000015380 0.000014294 0.000067966 0.000006703 0.000036945 0.000000273 0.000159641 -0.000006198 -0.000073210 -0.000110748 -0.000020539 -0.000194146 -0.000031652 0.000009023 -0.000078678 -0.000077759 0.000005685 -0.000031629 -0.000061562 -0.000010715 0.000074299 -0.000008276 0.000019101 -0.000025864 0.000032661 0.000017916 -0.000002279 0.000066642 -0.000071470 0.000076922 0.000004634 0.000004464 0.000008362 -0.000030456 0.000011103 0.000034653 0.000107032 0.000052035 0.000199103 0.000051294 -0.000001970 0.000011006 -0.000050970 -0.000029281 -0.000087384 -0.000011981 -0.000091896 0.000013578 0.000000449 0.000120828 0.000000572 0.000002311 -0.000117856 -0.000014594 -0.000003596 -0.000004859 -0.000001374 -0.000003384 0.000015631 0.000012322 -0.000015069 -0.000014722 -0.000018219 0.000002679 -0.000006797 -0.000002672 -0.000001486 0.000001101 -0.000000564 0.000003091 0.000001867 0.000002049 0.000015853 -0.000007484 -0.000000193 0.000003369 0.000014166 -0.000016424 -0.000002974 -0.000010298 0.000001112 290.1668999999998 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216926 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1668999999998 0 1 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30987.inp" -scrdir="/scratch/" chk=000216926-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216926 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000202 0.000057 0.037053 0.010479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.0970978899 238 564 238 77 77 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 31 31 31 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 0 290.1668999999998 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648590 0.000000 4.223236 5.317836 0.000000 8.247845 11.957332 7.225704 0.000000 6.380742 10.464478 6.391679 2.281190 0.000000 2.340559 5.510795 2.329605 6.503260 5.045394 0.000000 1.475757 3.693216 5.043267 9.715341 7.831428 3.608734 0.000000 6.965322 10.731650 6.171062 1.288821 1.290971 5.264346 8.430980 0.000000 4.790088 7.432933 2.428484 4.810355 4.177085 2.468533 6.072132 3.785222 0.000000 2.235503 2.435250 4.396558 10.060115 8.364389 3.618845 1.367369 8.792190 5.930409 0.000000 1.399963 4.268547 2.842484 7.848939 6.249131 1.392142 2.327513 6.590954 3.789367 2.231127 0.000000 2.289775 2.944272 2.956321 9.040744 7.548612 2.567432 2.348820 7.806816 4.649112 1.442861 1.383169 0.000000 3.630985 1.415170 5.434656 11.480751 9.802388 5.014484 2.438992 10.217436 7.229630 1.449898 3.645328 2.585699 0.000000 3.671741 5.928471 1.265356 6.192741 5.189743 1.401576 4.792359 5.067185 1.505815 4.491430 2.464976 3.162951 5.748466 0.000000 4.979240 8.329977 3.709994 3.644699 2.762701 2.934065 6.396636 2.489328 1.414788 6.537586 4.314104 5.427506 7.927338 2.577955 0.000000 6.066142 8.142264 2.839598 5.014561 5.008390 3.730434 7.262662 4.277573 1.420811 6.949432 4.941769 5.574386 8.143878 2.492068 2.447690 0.000000 6.351004 9.699875 4.849007 2.381452 2.382674 4.334957 7.785337 1.488846 2.429912 7.944853 5.719654 6.815613 9.331226 3.843867 1.409261 2.788781 0.000000 7.235102 9.548930 4.244672 4.186674 4.802608 4.917160 8.511881 3.783170 2.461108 8.292118 6.212920 6.942279 9.521687 3.805720 2.836292 1.409737 2.420340 0.000000 7.373292 10.272039 5.096193 2.776714 3.653017 5.178096 8.757612 2.498571 2.850307 8.747328 6.557324 7.496205 10.071932 4.353508 2.473687 2.447299 1.410565 1.411129 0.000000 4.522321 2.289962 6.816116 12.631235 10.841456 6.231481 3.105862 11.353728 8.533248 2.616023 4.840410 3.924949 1.390222 7.072378 9.144436 9.496149 10.552994 10.862770 11.359622 0.000000 5.818246 2.286280 7.495622 13.755334 12.058150 7.289115 4.466314 12.491596 9.449713 3.719789 5.924840 4.806157 2.279881 7.952788 10.194950 10.281812 11.596238 11.678455 12.299158 1.443406 0.000000 5.842833 1.403733 6.690361 13.350002 11.818450 6.893303 4.695860 12.118240 8.835315 3.610218 5.616844 4.326691 2.257658 7.331312 9.728025 9.521154 11.101064 10.929374 11.672137 2.274827 1.386560 0.000000 3.339330 2.816660 2.517432 9.289222 8.007165 3.039032 3.388653 8.107989 4.646860 2.276282 2.218195 1.083389 2.993163 3.152897 5.647380 5.331161 6.975223 6.735509 7.470380 4.383051 4.980019 4.207821 0.000000 2.429334 6.318258 3.241374 5.902247 4.253208 1.022592 3.876216 4.634762 2.627429 4.213970 2.053457 3.395953 5.657187 2.112514 2.578438 4.008120 3.933353 4.991868 4.978311 6.766804 7.933339 7.670094 4.005274 0.000000 4.367661 8.154275 4.117864 3.923808 2.369355 2.707973 5.819262 2.643219 2.219072 6.157517 3.976423 5.227207 7.584733 2.884119 1.094983 3.466020 2.146397 3.928859 3.437305 8.712605 9.856699 9.527157 5.642100 2.055336 0.000000 6.270403 7.693536 2.468370 6.091261 6.072589 4.004872 7.313738 5.371682 2.160719 6.805948 5.012722 5.381735 7.871560 2.635958 3.425899 1.094622 3.883022 2.189193 3.447181 9.250094 9.904595 9.033128 4.942843 4.510372 4.363120 0.000000 8.198595 10.185659 4.888015 4.850599 5.775868 5.868602 9.425240 4.667606 3.449639 9.110275 7.109629 7.722311 10.274703 4.664939 3.930361 2.172952 3.416550 1.094097 2.172727 11.637204 12.370978 11.539488 7.400399 6.019888 5.022837 2.525021 0.000000 8.398358 11.364091 6.169582 2.432667 3.975894 6.243486 9.802436 2.694933 3.942888 9.827956 7.628611 8.586788 11.160253 5.446518 3.451414 3.451409 2.169420 2.198673 1.093059 12.441979 13.390638 12.763739 8.560698 5.983271 4.312374 4.372680 2.538198 0.000000 4.510456 3.337693 7.415629 12.739857 10.833298 6.505333 3.034756 11.453737 8.908669 3.034972 5.128343 4.461906 2.206726 7.505470 9.373042 9.973888 10.774577 11.302039 11.682399 1.087789 2.275016 3.330674 5.105200 6.892911 8.831098 9.830104 12.136390 12.747637 0.000000 6.778998 3.335668 8.581516 14.800490 13.063017 8.347546 5.374686 13.531315 10.532145 4.752030 6.973686 5.885442 3.333342 9.037033 11.257674 11.369322 12.661649 12.766057 13.380812 2.269023 1.087929 2.211051 6.065138 8.961582 10.891655 10.985653 13.456342 14.471747 2.756437 0.000000 6.746320 2.113217 7.046364 13.945721 12.526383 7.561172 5.689331 12.742434 9.317828 4.516079 6.364227 5.012628 3.260005 7.831591 10.309121 9.871061 11.649690 11.275251 12.115960 3.353430 2.282539 1.086189 4.680212 8.405556 10.199587 9.281827 11.802367 13.199850 4.393558 2.791252 0.000000 C14H9N3O5 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 0 290.1668999999998 AuxInfo=1/0/N:18,21,16,19,20,22,15,12,9,17,10,13,11,14,6,7,8,3,4,5,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:31OOO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s4s5;;s7;s1s6;s10s11;s2s10;s3s6s9;s9;s9;s8s15;s16;s17s18;s13;s20;s2s21;s12;s6;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8742192 0.0932568 0.0846528 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= 11325 NPrTT= 59829 LenC2= 8748 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 219 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1077.33189404102 -1077.34271023584 -0.010816194816 -1075.15964645075 2.183063785086 -1077.49004802319 -2.330401572442 -1077.73720386223 -0.247155839034 -1077.69145863036 0.045745231868 -1077.68161715460 0.009841475762 -1077.80318783595 -0.121570681358 -1077.80508526488 -0.001897428930 -1077.80532465593 -0.000239391044 -1077.80542473933 -0.000100083402 -1077.80542952034 -0.000004781010 -1077.80547211082 -0.000042590482 -1077.80546969328 0.000002417541 -1077.80547264637 -0.000002953089 -1077.80547266548 -0.000000019112 -1077.80547269744 -0.000000031958 -1077.80547270746 -0.000000010022 -1077.80547270966 -0.000000002196 -1077.80547270979 -0.000000000131 -1077.80547270985 -0.000000000061 -1077.80547270988 -0.000000000027 -1077.80547271 22 1.073076886173e+03 -5.644302367137e+03 1.930322910365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294842. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.29D-14 1.04D-09 XBig12= 9.14D+02 1.22D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.29D-14 1.04D-09 XBig12= 9.71D+02 1.15D+01. 93 vectors produced by pass 2 Test12= 1.29D-14 1.04D-09 XBig12= 1.69D+00 1.16D-01. 93 vectors produced by pass 3 Test12= 1.29D-14 1.04D-09 XBig12= 2.07D-03 4.66D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.04D-09 XBig12= 6.64D-07 6.79D-05. 27 vectors produced by pass 5 Test12= 1.29D-14 1.04D-09 XBig12= 5.76D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.04D-09 XBig12= 1.16D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.296 -1.966 200.393 -4.784 -1.765 75.695 640.407 -9.211 514.009 -15.391 -12.092 117.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2129.800S 2017-11-21T19:40:24.000+01:00 -18.85978 -18.84415 -18.81997 -18.81969 -18.77606 -14.23046 -14.08756 -14.06059 -10.04809 -10.02806 -10.00085 -9.97991 -9.97223 -9.96928 -9.96908 -9.96905 -9.96315 -9.95692 -9.95660 -9.92859 -9.92420 -9.92334 -1.12959 -1.05497 -1.03218 -0.99224 -0.97469 -0.90314 -0.84372 -0.81805 -0.76843 -0.74773 -0.74504 -0.72873 -0.70046 -0.66654 -0.64827 -0.60565 -0.59504 -0.56736 -0.56059 -0.55084 -0.53052 -0.51904 -0.50384 -0.48806 -0.48360 -0.47780 -0.46473 -0.46091 -0.44537 -0.44184 -0.43698 -0.43026 -0.41334 -0.41285 -0.39974 -0.39476 -0.38075 -0.37034 -0.36938 -0.36690 -0.36176 -0.35335 -0.33509 -0.31557 -0.29225 -0.28922 -0.28167 -0.27801 -0.27592 -0.27285 -0.26337 -0.25796 -0.24662 -0.22815 -0.20960 -0.15771 -0.12080 -0.08534 -0.07463 -0.04447 -0.01602 -0.01239 0.00670 0.01780 0.04356 0.05817 0.06558 0.06762 0.08589 0.09510 0.10294 0.10789 0.11456 0.11760 0.12026 0.13003 0.13837 0.14106 0.14258 0.15329 0.16017 0.17242 0.18004 0.19645 0.20110 0.21252 0.21979 0.22427 0.23015 0.24195 0.24538 0.24648 0.25623 0.25984 0.26150 0.26660 0.28524 0.28587 0.28833 0.29220 0.30330 0.30999 0.31615 0.31724 0.32316 0.32760 0.33427 0.34011 0.34097 0.35224 0.35774 0.35798 0.36062 0.37009 0.37036 0.37497 0.38861 0.39324 0.39705 0.41457 0.43078 0.43779 0.44217 0.44747 0.45098 0.45920 0.46450 0.47833 0.49268 0.50117 0.51552 0.52214 0.54217 0.54453 0.54830 0.56421 0.56754 0.57510 0.58097 0.59635 0.60580 0.61097 0.61863 0.63503 0.63720 0.65915 0.66241 0.66899 0.69420 0.70051 0.71512 0.73140 0.74047 0.75652 0.76619 0.79043 0.79977 0.81225 0.82082 0.82722 0.85933 0.87209 0.88242 0.89376 0.89814 0.93212 0.93594 0.93836 0.96119 0.97216 1.01888 1.02254 1.05164 1.05402 1.08125 1.10063 1.10697 1.13090 1.14078 1.16709 1.21132 1.24082 1.26739 1.32435 1.35103 1.35792 1.39655 1.40796 1.42397 1.52845 1.66195 1.69828 1.72797 1.74444 22.22443 22.31091 22.42031 22.44928 22.47388 22.50881 22.54198 22.56139 22.61744 22.62841 22.65148 22.69739 22.72406 22.73159 31.32345 31.45737 31.47923 41.42893 41.47611 41.49689 41.52209 41.53737 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 O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.237456 -0.234888 -0.237463 -0.193646 -0.200490 -0.423593 -0.053569 0.022159 0.321177 0.085731 0.330276 -0.408272 0.277524 0.146445 -0.470565 -0.343824 0.368415 -0.187334 -0.356110 -0.353890 -0.255396 -0.164831 0.321649 0.345967 0.267870 0.288070 0.250120 0.294482 0.277723 0.258390 0.265329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N C C C C C C C C C C C C C C -0.237456 -0.234888 -0.237463 -0.193646 -0.200490 -0.077626 -0.053569 0.022159 0.321177 0.085731 0.330276 -0.086623 0.277524 0.146445 -0.202695 -0.055753 0.368415 0.062786 -0.061628 -0.076167 0.002994 0.100497 0.00000 4.58781743e-01 1.60679716e+00 2.12167160e-01 3.71296053e+02 -1.96598147e+00 2.00392881e+02 -4.78393870e+00 -1.76549394e+00 7.56954970e+01 -8.4360 -1.8713 -0.0001 0.0005 0.0010 4.0399 12.3157 28.7346 40.0035 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 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 11.6494 28.6875 39.9908 44.3677 60.8064 81.7617 96.9631 107.8892 153.6663 162.0417 185.6927 216.9259 264.5665 299.8456 330.6476 350.7890 363.4642 385.3110 417.3062 432.0589 461.8800 482.2965 534.6083 583.9565 600.5009 609.3063 640.5341 642.8878 660.1747 677.4170 695.2271 701.3202 735.0842 738.5326 743.9379 799.7772 826.3565 829.6164 834.9715 851.1317 862.6759 870.6709 890.8470 894.0437 926.9094 928.2575 961.6007 971.9778 988.6794 1007.5196 1017.0758 1042.2967 1059.1971 1077.0921 1090.7130 1113.4570 1139.0268 1175.2000 1182.0113 1192.5362 1210.6452 1216.6794 1266.7206 1294.5107 1342.7640 1376.9855 1382.4644 1396.3279 1404.6409 1432.1378 1471.0677 1488.2695 1506.7467 1572.3127 1603.6409 1612.8365 1616.2913 1625.1733 3156.0368 3156.3273 3172.6726 3189.0902 3225.4978 3241.7364 3270.8390 3289.0249 3540.9225 7.9875 6.2306 7.1121 6.5873 11.1416 8.7901 6.8704 5.2566 6.0765 6.6674 5.1229 8.4892 5.2586 6.4156 11.1578 9.3332 8.5492 8.1274 3.2681 8.0335 5.7575 6.3753 5.9195 3.6041 5.3986 1.3221 6.2434 5.4095 5.3026 8.5190 2.5890 3.7608 1.2652 6.7177 7.3149 9.6961 10.9791 1.3095 1.4453 1.3950 6.1839 6.5801 1.3844 7.9567 3.0180 2.0864 3.8924 1.3852 6.0028 1.6917 1.3704 2.3022 2.3359 2.1174 1.8516 2.5707 1.6459 1.1503 3.2397 2.7026 2.8402 2.5585 3.8392 1.3152 3.3252 10.2211 4.7484 6.7886 5.9567 3.3395 2.6403 4.6624 2.3438 6.5910 5.9336 7.4348 8.3454 9.2726 1.0909 1.0888 1.0942 1.0975 1.0918 1.0999 1.1082 1.1000 1.0764 0.0006 0.0030 0.0067 0.0076 0.0243 0.0346 0.0381 0.0361 0.0845 0.1031 0.1041 0.2354 0.2169 0.3398 0.7187 0.6767 0.6654 0.7109 0.3353 0.8836 0.7237 0.8737 0.9968 0.7241 1.1470 0.2892 1.5092 1.3173 1.3616 2.3033 0.7373 1.0898 0.4028 2.1588 2.3852 3.6541 4.4172 0.5310 0.5937 0.5954 2.7115 2.9389 0.6473 3.7471 1.5277 1.0592 2.1206 0.7710 3.4571 1.0117 0.8353 1.4736 1.5441 1.4473 1.2979 1.8778 1.2581 0.9360 2.6668 2.2645 2.4527 2.2314 3.6295 1.2985 3.5324 11.4184 5.3470 7.7985 6.9244 4.0355 3.3664 6.0845 3.1351 9.6002 8.9905 11.3947 12.8451 14.4295 6.4023 6.3908 6.4890 6.5766 6.6923 6.8100 6.9855 7.0109 7.9516 0.4410 1.4864 0.1759 0.1202 1.3487 3.9295 17.4295 0.6143 0.0417 10.0335 0.5930 2.6086 0.4943 5.1534 3.5116 0.3424 2.7437 0.3876 0.2198 1.2788 9.8092 0.5675 0.9390 12.1323 0.7363 61.6802 6.0112 5.5530 8.3916 30.4767 63.3790 6.2188 85.7782 12.6954 10.6726 31.1429 22.3967 44.4787 26.7774 38.4850 29.5347 3.7611 0.2784 14.1438 6.8358 15.4324 8.0631 1.1307 1.4548 37.5731 2.3087 9.3681 4.9474 36.6503 21.3539 36.5767 8.8949 35.6945 4.5730 39.8923 159.2780 127.6801 145.2227 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