Gaussian 09 GINC-KIMIK2067 CBGUSER 000274856 EM64L-G09RevD.01 9-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 258.17139999999984 0 1 AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29421.inp" -scrdir="/scratch/" chk=000274856.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 000274856 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 5 5 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 4 4 6 8 25 10 6 14 20 9 11 10 21 12 13 22 13 23 24 15 16 17 20 18 26 19 27 19 28 29 1.2191 1.2202 1.3492 1.4314 1.0309 1.4874 1.2726 1.4335 1.1571 1.4058 1.4123 1.4001 1.0947 1.3981 1.3928 1.0973 1.4006 1.0946 1.0933 1.4153 1.4122 1.4085 1.4304 1.392 1.0931 1.3927 1.0922 1.402 1.0914 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 1 1 2 6 3 3 3 9 8 8 10 4 4 9 8 8 13 10 10 13 11 11 12 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 6 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 8 25 25 2 10 10 14 5 9 11 11 10 21 21 9 12 12 13 22 22 13 23 23 12 24 24 15 16 16 17 20 20 18 26 26 19 27 27 19 28 28 18 29 29 118.448 122.6494 118.9011 124.954 117.541 117.505 118.9515 114.6167 116.9463 122.5462 120.5057 118.2851 122.132 119.5829 118.5845 119.3481 122.0674 119.5959 120.4468 119.9566 118.6733 120.2873 121.0394 120.8724 119.5176 119.6097 127.1304 113.3609 119.4727 119.5444 122.4182 118.0373 120.1061 119.2457 120.648 120.3851 119.4253 120.1896 120.4543 119.7664 119.7792 120.0371 120.0321 119.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 7 7 20 20 15 15 2 2 -1 -2 181.2035 estimate D2E/DX2|estimate D2E/DX2 179.7277 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 8 25 6 6 25 25 1 1 2 2 14 6 6 3 3 11 11 3 3 9 9 8 8 21 21 4 4 9 9 8 8 22 22 10 10 23 23 5 5 16 16 5 5 15 15 14 14 20 20 14 14 26 26 15 15 27 27 16 16 28 28 3 3 3 3 3 3 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 8 8 8 8 10 10 10 10 6 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 5 9 11 9 11 9 12 9 12 3 15 16 10 21 10 21 13 22 13 22 4 12 4 12 13 23 13 23 12 24 12 24 11 24 11 24 17 20 17 20 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 179.7597 -0.693 173.8299 -6.6589 -5.7347 173.7766 -179.5681 0.391 0.4246 -179.6163 -179.5423 17.0937 -165.1232 179.5198 -0.5342 -0.002 179.944 -179.5928 0.1006 -0.0985 179.5949 -179.9473 0.0948 0.1054 -179.8526 179.9577 0.0224 -0.0846 179.98 0.1097 179.9118 -179.5852 0.2169 -0.0199 -179.8218 179.915 0.113 177.5871 -2.3523 -0.0751 179.9854 -178.0475 1.8103 -0.0776 179.7802 0.1735 -179.8466 -179.8844 0.0955 0.1343 -179.9312 -179.7215 0.213 -0.1187 179.9344 179.9016 -0.0454 -0.0363 179.9107 -179.9708 -0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 7882 LenP2D= 25787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.68D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00535 0.01369 0.01516 0.01639 0.01773 0.01845 0.01908 0.01936 0.01995 0.02039 0.02047 0.02058 0.02075 0.02083 0.02083 0.02099 0.02115 0.02120 0.02134 0.02142 0.02153 0.02220 0.07472 0.08251 0.09681 0.10088 0.15315 0.15777 0.16000 0.16000 0.16001 0.16002 0.16005 0.16029 0.16046 0.19037 0.21965 0.22026 0.22122 0.22738 0.23492 0.24279 0.24484 0.24809 0.25001 0.25015 0.25356 0.25553 0.27717 0.31725 0.33996 0.34278 0.34357 0.34433 0.34461 0.34566 0.34676 0.34816 0.38428 0.39966 0.40700 0.41016 0.41070 0.41500 0.41662 0.42685 0.43655 0.44631 0.45350 0.45570 0.45845 0.46358 0.46607 0.47376 0.55381 0.64074 0.72129 0.84176 0.95551 1.23684 RFO step: Lambda=-2.49516652D-08. 1 2 0.00072807 0.00000019 0.00000011 0.00000001 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 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 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 2.43759 2.44207 2.56534 2.66737 1.95130 2.80791 2.47869 2.69263 2.26276 2.67287 2.69130 2.66162 2.06847 2.66611 2.66203 2.06744 2.66861 2.06416 2.06799 2.72126 2.68348 2.68876 2.71830 2.65959 2.06780 2.66251 2.06887 2.67514 2.06884 2.06816 2.10315 2.06529 2.11475 2.16476 2.05955 2.05887 1.98984 1.96023 2.06365 2.11619 2.10335 2.06427 2.13871 2.08021 2.06074 2.08033 2.14211 2.08159 2.09486 2.10673 2.05536 2.09159 2.13624 2.11969 2.07563 2.08786 2.21771 1.99226 2.07321 2.07962 2.15780 2.04577 2.11671 2.04839 2.11809 2.11362 2.07018 2.09938 2.09447 2.09115 2.09757 2.08874 2.09229 2.10215 3.22766 3.14112 3.14144 0.00101 -3.13749 0.00404 0.00291 -3.13875 3.13906 -0.00274 -0.00244 3.13895 -3.13910 0.00504 -3.13791 3.14114 -0.00049 -0.00038 3.14117 3.14145 -0.00061 -0.00021 3.14092 -3.14125 0.00056 0.00039 -3.14100 -3.14150 0.00044 -0.00012 -3.14137 0.00066 -3.14150 -3.14046 0.00057 -0.00050 -3.14152 3.14074 -0.00028 3.13989 -0.00186 -0.00030 3.14114 -3.14043 0.00106 -0.00007 3.14143 0.00037 -3.14124 -3.14108 0.00050 0.00038 -3.14151 -3.14111 0.00019 -0.00007 3.14155 3.14154 -0.00003 -0.00031 3.14126 3.14158 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -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 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00003 0.00019 -0.00036 -0.00038 -0.00027 -0.00033 -0.00025 -0.00030 -0.00004 -0.00003 -0.00002 -0.00001 -0.00010 -0.00008 -0.00017 -0.00002 -0.00004 0.00004 0.00001 0.00003 -0.00006 -0.00002 -0.00011 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00008 0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00016 0.00003 -0.00007 0.00005 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00008 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00010 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00004 -0.00001 -0.00003 -0.00004 -0.00015 0.00002 0.00000 -0.00001 -0.00006 0.00003 0.00004 -0.00005 -0.00004 0.00009 0.00005 -0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00016 -0.00018 -0.00005 -0.00006 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00010 0.00015 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00022 0.00017 -0.00004 -0.00009 -0.00015 -0.00017 0.00008 0.00006 -0.00002 -0.00003 0.00003 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00004 0.00000 0.00005 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00003 -0.00009 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00006 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00023 -0.00051 -0.00056 -0.00033 -0.00039 -0.00028 -0.00034 -0.00003 -0.00003 -0.00003 -0.00004 -0.00012 -0.00019 -0.00002 -0.00002 -0.00007 0.00004 -0.00001 0.00004 -0.00005 -0.00002 -0.00011 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00005 0.00001 0.00004 0.00000 -0.00006 0.00009 0.00003 0.00001 0.00006 -0.00002 0.00003 0.00016 0.00001 -0.00001 -0.00016 -0.00010 -0.00012 0.00005 0.00003 -0.00003 -0.00005 0.00011 0.00009 -0.00005 -0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00005 0.00002 0.00001 0.00005 0.00000 0.00004 2.43757 2.44203 2.56535 2.66734 1.95130 2.80796 2.47872 2.69259 2.26273 2.67288 2.69131 2.66161 2.06846 2.66609 2.66200 2.06745 2.66862 2.06416 2.06799 2.72127 2.68347 2.68875 2.71828 2.65958 2.06780 2.66250 2.06887 2.67514 2.06884 2.06816 2.10309 2.06529 2.11481 2.16481 2.05954 2.05884 1.98981 1.96014 2.06366 2.11619 2.10333 2.06423 2.13873 2.08023 2.06071 2.08031 2.14217 2.08164 2.09483 2.10672 2.05533 2.09159 2.13626 2.11967 2.07562 2.08789 2.21774 1.99223 2.07322 2.07962 2.15781 2.04575 2.11670 2.04841 2.11807 2.11361 2.07019 2.09938 2.09447 2.09113 2.09758 2.08875 2.09228 2.10216 3.22767 3.14135 3.14093 0.00045 -3.13782 0.00365 0.00263 -3.13909 3.13903 -0.00277 -0.00247 3.13891 -3.13922 0.00485 -3.13793 3.14113 -0.00056 -0.00034 3.14116 3.14149 -0.00066 -0.00023 3.14080 -3.14129 0.00052 0.00039 -3.14098 -3.14148 0.00048 -0.00011 -3.14133 0.00066 -3.14155 -3.14037 0.00060 -0.00049 -3.14146 3.14072 -0.00025 3.14005 -0.00185 -0.00031 3.14098 -3.14053 0.00094 -0.00002 3.14146 0.00033 -3.14129 -3.14097 0.00059 0.00033 -3.14155 -3.14114 0.00016 -0.00003 3.14155 -3.14159 -0.00001 -0.00030 3.14131 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.002897 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.124551e-08 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 1 2 3 3 3 4 5 5 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 4 4 6 8 25 10 6 14 20 9 11 10 21 12 13 22 13 23 24 15 16 17 20 18 26 19 27 19 28 29 1.2899 1.2923 1.3575 1.4115 1.0326 1.4859 1.3117 1.4249 1.1974 1.4144 1.4242 1.4085 1.0946 1.4108 1.4087 1.094 1.4122 1.0923 1.0943 1.44 1.42 1.4228 1.4385 1.4074 1.0942 1.4089 1.0948 1.4156 1.0948 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 8 1 1 2 6 3 3 3 9 8 8 10 4 4 9 8 8 13 10 10 13 11 11 12 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 6 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 8 25 25 2 10 10 14 5 9 11 11 10 21 21 9 12 12 13 22 22 13 23 23 12 24 24 15 16 16 17 20 20 18 26 26 19 27 27 19 28 28 18 29 29 120.5014 118.3324 121.1661 124.0318 118.0037 117.9646 114.0096 112.3129 118.2383 121.2487 120.513 118.2738 122.5392 119.187 118.072 119.1941 122.734 119.2666 120.0265 120.707 117.7632 119.8395 122.3973 121.4495 118.9247 119.6258 127.0655 114.1482 118.7863 119.1536 123.6327 117.2137 121.2784 117.3642 121.3574 121.1015 118.6127 120.2858 120.004 119.8142 120.1817 119.6761 119.8795 120.4444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 7 20 15 2 -1 184.9315 -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 8 25 6 6 25 25 1 1 2 2 14 6 6 3 3 11 11 3 3 9 9 8 8 21 21 4 4 9 9 8 8 22 22 10 10 23 23 5 5 16 16 5 5 15 15 14 14 20 20 14 14 26 26 15 15 27 27 16 16 28 3 3 3 3 3 3 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 8 8 8 8 10 10 10 10 6 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 5 9 11 9 11 9 12 9 12 3 15 16 10 21 10 21 13 22 13 22 4 12 4 12 13 23 13 23 12 24 12 24 11 24 11 24 17 20 17 20 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 179.9911 0.0579 -179.7647 0.2315 0.1665 -179.8372 179.8548 -0.1569 -0.1396 179.8487 -179.8573 0.2885 -179.7889 179.9743 -0.0281 -0.0219 179.9757 179.9919 -0.0349 -0.0119 179.9613 -179.9803 0.0318 0.0221 -179.9658 -179.9947 0.025 -0.007 -179.9872 0.038 -179.9946 -179.935 0.0324 -0.0286 -179.9958 179.9511 -0.0161 179.9023 -0.1067 -0.0171 179.9739 -179.9336 0.0609 -0.0041 179.9904 0.0211 -179.9796 -179.9705 0.0288 0.0217 -179.9951 -179.9726 0.0106 -0.0037 179.9976 -180.003 -0.0017 -0.0177 179.9809 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.17139999999984 AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163277 0.000000 5.971099 4.986165 0.000000 1.219120 1.220229 4.900871 0.000000 8.172433 7.128027 2.206901 7.104655 0.000000 7.109518 6.294142 1.349195 6.109635 1.272646 0.000000 8.574022 8.478931 4.254682 7.895857 3.829519 3.221986 0.000000 4.725974 4.129019 1.431397 3.766880 3.520567 2.389383 4.420710 0.000000 3.569594 2.724830 2.418470 2.483063 4.623495 3.644749 5.800173 1.405825 0.000000 2.318514 2.318990 3.698916 1.487400 5.885379 4.795439 6.414454 2.408776 1.400146 0.000000 4.957029 4.956459 2.493732 4.273673 4.106659 2.837264 3.652086 1.412323 2.446784 2.786273 0.000000 2.739809 3.575063 4.239620 2.491086 6.270511 5.052441 5.937828 2.809093 2.448208 1.398112 2.429691 0.000000 4.138616 4.725548 3.752777 3.769948 5.496220 4.227745 4.605190 2.424341 2.813816 2.407387 1.392771 1.400594 0.000000 9.437917 8.513736 3.542397 8.417484 1.433508 2.332551 3.561178 4.721704 5.938994 7.126457 5.009097 7.339301 6.384975 0.000000 9.841233 9.198138 4.261893 8.927471 2.550980 2.922983 2.587278 5.160810 6.509558 7.531572 5.058171 7.484125 6.341127 1.415329 0.000000 10.523632 9.405150 4.570206 9.445521 2.377984 3.538546 4.892576 5.875414 6.973306 8.242214 6.321217 8.583029 7.706029 1.412229 2.442206 0.000000 11.228168 10.602141 5.654742 10.328212 3.802304 4.317543 3.470198 6.562913 7.914911 8.923862 6.394302 8.823520 7.630034 2.439854 1.408473 2.804677 0.000000 11.811263 10.765729 5.875309 10.760731 3.677736 4.740316 5.392463 7.120457 8.283136 9.512146 7.413332 9.752002 8.775702 2.429819 2.806935 1.391961 2.420768 0.000000 12.134209 11.310884 6.332503 11.161722 4.236914 5.055888 4.812886 7.417642 8.698839 9.817822 7.447806 9.861827 8.745622 2.810983 2.430613 2.425175 1.392724 1.402011 0.000000 9.060049 8.700414 4.045422 8.261222 3.048509 2.798355 1.157074 4.576163 5.978072 6.803936 4.131520 6.538121 5.286798 2.493918 1.430352 3.770342 2.433850 4.236474 3.718673 0.000000 3.885326 2.398952 2.659715 2.675762 4.744010 3.999895 6.560175 2.193561 1.094685 2.161502 3.451517 3.429797 3.908184 6.146372 6.919634 7.010700 8.313619 8.374371 8.953285 6.585684 0.000000 6.031771 6.032907 2.750807 5.370958 3.763866 2.540367 2.577800 2.183894 3.441902 3.883562 1.097312 3.421566 2.161065 4.390471 4.196810 5.767359 5.470251 6.730122 6.608233 3.135869 4.364470 0.000000 2.436536 3.911227 5.333960 2.702107 7.355883 6.127915 6.764935 3.903682 3.435046 2.167182 3.425185 1.094647 2.177381 8.396215 8.474931 9.656305 9.787747 10.805161 10.867231 7.457773 4.322864 4.329115 0.000000 4.807707 5.692191 4.641926 4.649496 6.156208 4.890712 4.542352 3.414877 3.907116 3.400101 2.153040 2.161051 1.093302 6.867256 6.604759 8.235062 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AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280286 0.000000 6.045274 5.018162 0.000000 1.289918 1.292285 4.907331 0.000000 8.261931 7.141743 2.217070 7.118329 0.000000 7.205536 6.347522 1.357519 6.138445 1.311667 0.000000 8.528067 8.464555 4.233992 7.814011 3.969249 3.211169 0.000000 4.803595 4.170438 1.411510 3.775253 3.538079 2.404235 4.365429 0.000000 3.641246 2.756533 2.425319 2.482200 4.638652 3.675234 5.749958 1.414422 0.000000 2.381511 2.383002 3.705323 1.485884 5.913054 4.826755 6.329011 2.423159 1.408470 0.000000 5.032225 5.022520 2.471089 4.290578 4.144280 2.839738 3.526562 1.424176 2.464632 2.804728 0.000000 2.781250 3.655108 4.253264 2.498679 6.326793 5.092698 5.825093 2.841969 2.474530 1.410842 2.460574 0.000000 4.191825 4.799581 3.745210 3.780090 5.548586 4.247174 4.461910 2.444225 2.831013 2.416782 1.408683 1.412168 0.000000 9.495415 8.511011 3.511908 8.403400 1.424878 2.296013 3.667847 4.698878 5.924493 7.119520 4.992223 7.351906 6.386652 0.000000 9.830256 9.156869 4.183458 8.854692 2.564641 2.826959 2.633445 5.080151 6.442190 7.460286 4.961663 7.419231 6.259454 1.440027 0.000000 10.649823 9.466118 4.604686 9.499752 2.387947 3.559337 4.986084 5.909176 7.023170 8.298991 6.350032 8.651897 7.754322 1.420034 2.461621 0.000000 11.227721 10.579212 5.596479 10.269867 3.822853 4.242894 3.481867 6.497306 7.864327 8.864862 6.303160 8.763169 7.548483 2.468680 1.422828 2.816971 0.000000 11.936492 10.835711 5.909656 10.816975 3.706487 4.755410 5.471014 7.152431 8.334909 9.567315 7.431611 9.812999 8.812094 2.464252 2.844802 1.407394 2.442142 0.000000 12.202427 11.343859 6.327863 11.167693 4.270619 5.032082 4.853646 7.407067 8.706899 9.821801 7.414362 9.865280 8.724632 2.852597 2.465888 2.444857 1.408939 1.415622 0.000000 8.998990 8.632981 3.945632 8.146861 3.096152 2.690661 1.197404 4.462765 5.876517 6.688663 3.984079 6.420608 5.149638 2.537209 1.438461 3.807106 2.442448 4.281322 3.750439 0.000000 3.947300 2.392018 2.690207 2.665296 4.756672 4.044833 6.543039 2.205493 1.094587 2.164614 3.471864 3.450758 3.924999 6.140082 6.871727 7.074131 8.286479 8.444863 8.984404 6.508776 0.000000 6.104358 6.091503 2.716287 5.384600 3.804111 2.523317 2.434523 2.187363 3.453324 3.898764 1.094041 3.451811 2.180662 4.371101 4.093222 5.780143 5.367891 6.729720 6.558742 2.977888 4.379033 0.000000 2.444925 3.984126 5.344980 2.701832 7.412993 6.168307 6.649474 3.933925 3.452979 2.171912 3.460851 1.092307 2.200063 8.412240 8.414167 9.727076 9.729738 10.868451 10.872434 7.345344 4.332056 4.369481 0.000000 4.858938 5.774913 4.628084 4.666740 6.210303 4.899916 4.362108 3.432198 3.925310 3.413577 2.161746 2.172476 1.094334 6.867293 6.515297 8.273689 7.696428 9.216065 8.963996 5.254328 5.019332 2.496696 2.538542 0.000000 6.240674 4.851512 1.032583 5.010253 2.365254 2.059026 5.175090 2.137092 2.640124 4.039961 3.409139 4.857427 4.578329 3.785727 4.735423 4.620312 6.098090 6.003218 6.635580 4.749401 2.462945 3.745340 5.927933 5.532957 0.000000 10.592220 9.203959 4.614856 9.385437 2.527333 3.831392 5.822156 6.002817 6.953514 8.301649 6.669902 8.826218 8.075432 2.154593 3.440323 1.094230 3.910945 2.186519 3.445955 4.684901 6.834481 6.259036 9.916508 8.711082 4.385146 0.000000 11.621292 11.166868 6.280699 10.746597 4.723826 4.928462 3.375062 7.015701 8.418034 9.299683 6.607858 9.036834 7.739145 3.455118 2.171395 3.911739 1.094799 3.437720 2.177040 2.624291 8.947345 5.586463 9.939124 7.732239 6.894968 5.005635 0.000000 12.820320 11.599978 6.775096 11.666274 4.558523 5.703262 6.564884 8.073614 9.191893 10.468758 8.443386 10.790488 9.835519 3.451298 3.939575 2.170584 3.435950 1.094782 2.181934 5.375982 9.210661 7.782211 11.857420 10.274914 6.748542 2.521166 4.345887 0.000000 13.256259 12.432753 7.415286 12.238271 5.364458 6.109571 5.632700 8.470473 9.784524 10.878031 8.414150 10.872707 9.693399 3.947016 3.453747 3.438841 2.172378 2.184447 1.094424 4.614476 10.076682 7.515662 11.861535 9.867560 7.729588 4.357171 2.506279 2.520566 0.000000 1.0892562 0.1277163 0.1143138 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= 205 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 7883 LenP2D= 25775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.01D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -923.253908588904 -923.143633910250 0.110274678654 -923.563500979180 -0.419867068930 -923.531080580441 0.032420398739 -923.595077055632 -0.063996475190 -923.643011245032 -0.047934189400 -923.648998903915 -0.005987658883 -923.650818882023 -0.001819978108 -923.650928544600 -0.000109662577 -923.650960277722 -0.000031733122 -923.650944364422 0.000015913301 -923.650943673948 0.000000690474 -923.650944621872 -0.000000947924 -923.650944605383 0.000000016488 -923.650944710570 -0.000000105187 -923.650944720437 -0.000000009867 -923.650944721878 -0.000000001441 -923.650944721976 -0.000000000099 -923.650944721952 0.000000000024 -923.650944722 19 9.203893216289e+02 -4.813556009566e+03 1.639728369791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38574025e+00 4.52174846e-01 3.82992642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.076298095 -0.013079363 -0.056501465 -0.000382661 0.019928541 0.094435469 0.017210460 -0.003293191 -0.011639970 -0.064320174 -0.005706804 -0.031810706 -0.025354431 0.007975259 0.031933386 0.010672184 -0.004868230 -0.028897314 0.052906407 -0.032636615 -0.061386816 -0.010732003 0.002789237 0.013437703 0.001938008 0.000928436 0.006354503 -0.006061828 -0.000345503 -0.001049024 -0.018307260 -0.000297901 -0.003448171 0.012776633 -0.002050594 -0.009009227 0.002933458 -0.001421253 -0.008047744 0.019320677 0.002201890 0.011288081 0.004420641 -0.003287082 -0.008589375 0.004136406 0.000396872 0.005278511 -0.003052187 -0.003256618 -0.009019766 -0.009196065 0.005043755 0.007325902 -0.012110545 0.000993334 -0.002128692 -0.046725732 0.029779846 0.056425415 0.000546887 0.000134579 0.000114868 0.001190945 0.000080321 0.002969365 -0.000093268 0.000382108 0.002008661 -0.000468784 -0.000192658 -0.000444713 -0.006149912 0.000789309 0.001782277 0.002766017 -0.000964582 -0.000451249 0.000346608 -0.000809656 -0.001542485 -0.001565308 0.000954659 0.001622501 -0.002943267 -0.000168096 -0.001009921 0.094435469 0.022212088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.672251057025 -923.672265611987 -0.000014554962 -923.672265640811 -0.000000028824 -923.672265636282 0.000000004529 -923.672265693865 -0.000000057583 -923.672265702597 -0.000000008732 -923.672265703527 -0.000000000930 -923.672265703590 -0.000000000062 -923.672265703648 -0.000000000059 -923.672265704 9 9.194000041823e+02 -4.795557741692e+03 1.631391698564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.806131 -18.805790 -14.216692 -14.106512 -14.098590 -14.057928 -14.022662 -9.992439 -9.985180 -9.977876 -9.969582 -9.961592 -9.948995 -9.945057 -9.941062 -9.939789 -9.939674 -9.937710 -9.936744 -9.936266 -1.115247 -1.023074 -0.959923 -0.894678 -0.846464 -0.825361 -0.808187 -0.753453 -0.736432 -0.725820 -0.702948 -0.657238 -0.649426 -0.606469 -0.597859 -0.572604 -0.547891 -0.541032 -0.514697 -0.491435 -0.474087 -0.470165 -0.462940 -0.456877 -0.453425 -0.435518 -0.432354 -0.426618 -0.416640 -0.411389 -0.384954 -0.376513 -0.361216 -0.359313 -0.356271 -0.347996 -0.340044 -0.324908 -0.311599 -0.311355 -0.305730 -0.274870 -0.265290 -0.263321 -0.262463 -0.252923 -0.243962 -0.226681 -0.215147 -0.144155 -0.128393 -0.084461 -0.064240 -0.050104 -0.036149 -0.023446 0.014851 0.036189 0.047432 0.073642 0.075794 0.096351 0.097913 0.103028 0.113013 0.117289 0.124972 0.128297 0.128696 0.138242 0.151379 0.153266 0.165783 0.175470 0.187051 0.191175 0.206399 0.212498 0.223681 0.234701 0.238140 0.244023 0.247200 0.253107 0.264293 0.274612 0.277264 0.283110 0.300599 0.302739 0.305478 0.310302 0.314556 0.318498 0.329194 0.339289 0.343297 0.351100 0.358215 0.361507 0.367582 0.367931 0.373961 0.376015 0.377533 0.382868 0.385603 0.394340 0.404029 0.411065 0.412687 0.422571 0.441214 0.444603 0.450619 0.453520 0.455484 0.479667 0.493218 0.493826 0.518768 0.532372 0.532569 0.542356 0.558351 0.569387 0.577154 0.587228 0.590690 0.599473 0.609089 0.624526 0.633710 0.643890 0.648932 0.661682 0.671782 0.675011 0.682666 0.706719 0.719569 0.729561 0.744872 0.788811 0.809204 0.813266 0.835273 0.859314 0.871656 0.894713 0.900819 0.919599 0.929290 0.952879 0.963530 0.980623 0.990679 1.033690 1.040063 1.063856 1.096856 1.104091 1.126491 1.142201 1.169653 1.184302 1.227041 1.267506 1.293614 1.303244 1.360398 1.401993 1.425398 1.485835 1.488696 1.535914 1.550708 1.741971 22.228245 22.244550 22.494699 22.520153 22.532858 22.544424 22.596596 22.616392 22.641250 22.654981 22.668885 22.740328 22.747485 31.335304 31.350992 31.495236 31.500723 31.550886 41.442719 41.548476 29.116739 29.116882 22.046832 22.046309 22.043433 22.045223 22.047617 15.956145 15.954789 15.954753 15.954815 15.947978 15.953379 15.954793 15.954532 15.955791 15.955401 15.955736 15.954039 15.954332 2.498204 2.098703 2.819514 1.977028 2.158219 1.653241 1.645571 1.849847 1.719812 1.657037 1.766844 1.798799 1.954078 1.635727 1.547820 1.601581 1.699086 1.454375 2.056572 1.656261 1.704982 1.572062 1.675127 1.949073 1.444182 1.381433 1.584323 1.842322 1.259001 1.274644 1.067993 1.712124 1.456577 1.168120 1.513293 1.442850 1.550108 1.283928 1.939574 1.308189 1.548881 2.318987 1.337785 1.345981 2.387217 1.309276 2.589127 2.007918 1.607087 2.405629 1.890929 1.553062 1.552479 1.718216 1.931563 1.885175 1.762107 1.466557 2.750846 1.697858 1.865414 1.563838 1.891260 1.923742 1.677432 1.801745 1.766000 1.480468 1.543439 1.568647 1.662269 1.634287 1.702430 2.625330 1.628164 1.535344 1.464950 1.999401 2.029410 1.451906 1.298183 1.549712 1.286677 1.925096 2.003362 1.359964 1.345610 1.321334 1.337261 1.383720 1.379599 1.904572 1.376481 1.913891 1.768805 1.931144 1.820499 1.509266 2.008820 1.498921 1.852240 2.136584 1.492596 2.161937 1.518364 1.833006 2.264159 2.046119 2.531741 2.465560 1.542734 2.223962 2.132822 2.215744 1.862851 1.864429 1.451789 2.040904 1.698687 2.356337 1.973257 2.669012 1.922863 2.192359 2.205645 1.956004 2.599578 3.114635 3.127778 2.034388 2.041666 1.956906 2.360409 2.226563 2.360934 2.031361 2.628242 2.573445 2.472089 2.364054 2.263999 2.293365 2.333029 2.810620 2.545003 2.389511 3.034364 2.841542 2.773289 2.910736 2.843088 2.896330 2.807635 2.913048 2.910355 3.198088 2.813969 2.811282 2.912039 2.719625 2.682919 2.882888 3.095205 2.681616 2.793264 2.641056 2.916874 2.660531 3.375308 3.396641 3.967081 3.190463 3.193220 3.828806 3.670066 4.061464 4.499553 5.350827 57.411628 57.414957 57.412174 57.409267 57.406116 57.404109 57.407369 57.394783 57.396705 57.397156 57.396737 57.379975 57.383470 80.070126 80.102877 80.058379 80.057327 80.047784 105.851708 105.838465 9.194000041823D+02 PT3827.200S Fri Mar 9 13:33:35 2018 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H -0.178324 -0.186548 -0.414333 0.031642 -0.146812 0.034911 -0.019419 0.520333 -0.566081 0.391184 -0.372379 -0.392256 -0.156132 0.052926 0.283391 -0.343753 -0.348958 -0.200977 -0.231818 -0.206670 0.281218 0.317317 0.285971 0.248797 0.305907 0.262290 0.261991 0.241824 0.244757 0.00000 -14.05793 -14.02266 -9.99244 -9.98518 -9.97788 -9.96958 -9.96159 -9.94900 -9.94506 -9.94106 -9.93979 -9.93967 -9.93771 -9.93674 -9.93627 -1.11525 -1.02307 -0.95992 -0.89468 -0.84646 -0.82536 -0.80819 -0.75345 -0.73643 -0.72582 -0.70295 -0.65724 -0.64943 -0.60647 -0.59786 -0.57260 -0.54789 -0.54103 -0.51470 -0.49144 -0.47409 -0.47017 -0.46294 -0.45688 -0.45342 -0.43552 -0.43235 -0.42662 -0.41664 -0.41139 -0.38495 -0.37651 -0.36122 -0.35931 -0.35627 -0.34800 -0.34004 -0.32491 -0.31160 -0.31135 -0.30573 -0.27487 -0.26529 -0.26332 -0.26246 -0.25292 -0.24396 -0.22668 -0.21515 -0.14415 -0.12839 -0.08446 -0.06424 -0.05010 -0.03615 -0.02345 0.01485 0.03619 0.04743 0.07364 0.07579 0.09635 0.09791 0.10303 0.11301 0.11729 0.12497 0.12830 0.12870 0.13824 0.15138 0.15327 0.16578 0.17547 0.18705 0.19118 0.20640 0.21250 0.22368 0.23470 0.23814 0.24402 0.24720 0.25311 0.26429 0.27461 0.27726 0.28311 0.30060 0.30274 0.30548 0.31030 0.31456 0.31850 0.32919 0.33929 0.34330 0.35110 0.35822 0.36151 0.36758 0.36793 0.37396 0.37601 0.37753 0.38287 0.38560 0.39434 0.40403 0.41107 0.41269 0.42257 0.44121 0.44460 0.45062 0.45352 0.45548 0.47967 0.49322 0.49383 0.51877 0.53237 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13277 0.85882 0.99213 0.93022 1.05361 1.04240 1.18864 0.27825 0.36286 0.36073 1.13276 0.85883 0.99107 0.93098 1.37266 1.02697 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1.17427 0.81401 0.75149 0.41014 0.90735 0.83991 0.88519 -0.10230 0.18575 -0.15241 1.17439 0.81405 0.75692 0.54710 0.91802 0.76621 0.92706 0.03565 0.22559 0.16957 1.17442 0.81401 0.75735 0.56269 0.89996 0.76330 0.93645 0.02879 0.22385 0.18083 1.17443 0.81415 0.75910 0.52544 0.93073 0.75747 0.91271 0.05940 0.21902 0.05129 1.17441 0.81416 0.75692 0.52851 0.94305 0.76658 0.89733 0.13852 0.21253 -0.00128 1.17461 0.81360 0.79191 0.30690 0.84523 0.80073 0.87214 0.20009 0.20286 0.17678 0.50432 0.21051 0.50406 0.17252 0.50618 0.20452 0.51277 0.23781 0.48308 0.20058 0.51089 0.23069 0.51280 0.22713 0.51432 0.24517 0.51396 0.24327 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H -0.200407 -0.209560 -0.410778 0.019291 -0.147405 0.020674 -0.055460 0.521377 -0.553535 0.426331 -0.375530 -0.386404 -0.162552 0.057467 0.286600 -0.334545 -0.341646 -0.203730 -0.230739 -0.184858 0.285170 0.323417 0.289293 0.249421 0.316343 0.258426 0.260068 0.240509 0.242765 0.00000 -2.54562075e+00 2.81832717e-01 4.20592380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4703 0.7163 1.0690 6.5970 -123.3356 -116.2186 -113.4054 -5.4018 -13.1940 2.2176 -5.6824 1.4346 4.2478 -5.4018 -13.1940 2.2176 -473.9053 -84.0261 46.9214 5.1793 -19.8187 -44.3948 -11.3445 -22.9018 15.2163 -7.0720 -10705.9858 -305.6379 -1221.9526 75.7064 -323.9447 297.1210 -168.2141 -113.3406 -143.7823 -1740.5563 -1798.6640 -250.1928 -8.6404 -1.6691 31.5280 0 -923.6722657 7.448E-9 1.587E-5 -4.2247246,1.0665842,3.1581403,-4.0161072,-9.8093805,1.6487475 C01 [X(C13H9N5O2)] -2.5456208 0.2818327 0.4205924 @ -0.000021719 0.000000602 0.000001677 -0.000012450 -0.000008899 -0.000029650 0.000027191 -0.000002326 0.000017496 0.000044322 0.000005171 0.000022224 -0.000037933 -0.000000858 0.000033893 0.000010347 0.000001838 -0.000048263 -0.000034852 0.000009895 0.000044287 -0.000030239 0.000000714 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AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000274856 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H9N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30222.inp" -scrdir="/scratch/" chk=000274856-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 000274856 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000033 0.028630 0.009315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.0937974489 218 516 218 69 69 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 29 29 29 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 0 258.17139999999984 AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280286 0.000000 6.045273 5.018162 0.000000 1.289917 1.292285 4.907331 0.000000 8.261930 7.141743 2.217070 7.118329 0.000000 7.205535 6.347522 1.357519 6.138445 1.311668 0.000000 8.528067 8.464555 4.233992 7.814012 3.969249 3.211168 0.000000 4.803594 4.170437 1.411511 3.775253 3.538079 2.404235 4.365430 0.000000 3.641246 2.756533 2.425318 2.482201 4.638652 3.675233 5.749957 1.414421 0.000000 2.381511 2.383002 3.705323 1.485884 5.913053 4.826754 6.329011 2.423159 1.408470 0.000000 5.032224 5.022520 2.471090 4.290578 4.144281 2.839738 3.526562 1.424177 2.464632 2.804728 0.000000 2.781250 3.655107 4.253264 2.498678 6.326793 5.092698 5.825094 2.841968 2.474530 1.410842 2.460574 0.000000 4.191825 4.799580 3.745210 3.780090 5.548585 4.247173 4.461910 2.444224 2.831012 2.416782 1.408682 1.412168 0.000000 9.495415 8.511011 3.511908 8.403400 1.424878 2.296013 3.667847 4.698879 5.924493 7.119520 4.992224 7.351906 6.386652 0.000000 9.830255 9.156869 4.183457 8.854692 2.564642 2.826959 2.633444 5.080151 6.442190 7.460285 4.961663 7.419231 6.259453 1.440027 0.000000 10.649822 9.466117 4.604685 9.499752 2.387947 3.559337 4.986083 5.909176 7.023169 8.298990 6.350032 8.651896 7.754321 1.420034 2.461621 0.000000 11.227720 10.579211 5.596479 10.269867 3.822853 4.242894 3.481866 6.497306 7.864327 8.864862 6.303160 8.763169 7.548482 2.468681 1.422828 2.816971 0.000000 11.936491 10.835711 5.909656 10.816976 3.706487 4.755410 5.471014 7.152432 8.334909 9.567315 7.431611 9.812999 8.812094 2.464252 2.844802 1.407395 2.442142 0.000000 12.202427 11.343859 6.327864 11.167693 4.270619 5.032082 4.853646 7.407068 8.706899 9.821801 7.414363 9.865280 8.724632 2.852597 2.465889 2.444857 1.408940 1.415622 0.000000 8.998990 8.632980 3.945632 8.146861 3.096152 2.690660 1.197404 4.462765 5.876516 6.688663 3.984079 6.420608 5.149637 2.537209 1.438461 3.807105 2.442447 4.281322 3.750440 0.000000 3.947299 2.392018 2.690207 2.665296 4.756671 4.044833 6.543039 2.205492 1.094586 2.164614 3.471864 3.450757 3.924998 6.140082 6.871726 7.074130 8.286479 8.444863 8.984404 6.508775 0.000000 6.104358 6.091503 2.716287 5.384600 3.804111 2.523317 2.434523 2.187363 3.453324 3.898763 1.094041 3.451811 2.180662 4.371101 4.093222 5.780142 5.367891 6.729720 6.558742 2.977887 4.379032 0.000000 2.444925 3.984126 5.344980 2.701833 7.412993 6.168307 6.649474 3.933925 3.452979 2.171912 3.460851 1.092307 2.200063 8.412240 8.414167 9.727076 9.729738 10.868452 10.872435 7.345344 4.332056 4.369481 0.000000 4.858938 5.774913 4.628085 4.666741 6.210303 4.899916 4.362108 3.432199 3.925310 3.413577 2.161746 2.172477 1.094334 6.867294 6.515297 8.273689 7.696428 9.216065 8.963997 5.254328 5.019332 2.496697 2.538542 0.000000 6.240673 4.851511 1.032582 5.010253 2.365254 2.059027 5.175090 2.137091 2.640123 4.039960 3.409139 4.857426 4.578328 3.785728 4.735424 4.620312 6.098091 6.003219 6.635581 4.749401 2.462945 3.745340 5.927932 5.532957 0.000000 10.592220 9.203959 4.614856 9.385438 2.527333 3.831393 5.822155 6.002817 6.953514 8.301649 6.669903 8.826218 8.075431 2.154593 3.440323 1.094230 3.910945 2.186519 3.445954 4.684900 6.834481 6.259035 9.916508 8.711083 4.385147 0.000000 11.621291 11.166868 6.280699 10.746598 4.723826 4.928462 3.375062 7.015701 8.418034 9.299683 6.607858 9.036834 7.739145 3.455118 2.171395 3.911739 1.094798 3.437720 2.177040 2.624291 8.947344 5.586463 9.939124 7.732239 6.894969 5.005635 0.000000 12.820320 11.599978 6.775096 11.666274 4.558523 5.703263 6.564884 8.073614 9.191893 10.468758 8.443387 10.790488 9.835519 3.451298 3.939576 2.170585 3.435950 1.094782 2.181934 5.375982 9.210660 7.782211 11.857420 10.274915 6.748542 2.521166 4.345888 0.000000 13.256258 12.432753 7.415286 12.238271 5.364459 6.109571 5.632700 8.470473 9.784524 10.878030 8.414150 10.872708 9.693398 3.947016 3.453747 3.438841 2.172378 2.184446 1.094423 4.614476 10.076682 7.515662 11.861535 9.867561 7.729589 4.357170 2.506280 2.520566 0.000000 C13H9N5O2 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 0 258.17139999999984 AuxInfo=1/0/N:19,18,13,17,11,12,16,9,20,15,8,10,14,7,3,5,6,4,1,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,16.2,17.2,19.1,20.1/rA:29O1O1NNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s1s2;;s3s5;;s3;s8;s4s9;s8;s10;s11s12;s5;s14;s14;s15;s16;s17s18;s7s15;s9;s11;s12;s13;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0892563 0.1277163 0.1143138 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= 9591 NPrTT= 50533 LenC2= 7883 LenP2D= 25775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.01D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -923.254544987519 -923.373401794146 -0.118856806627 -923.534333814080 -0.160932019935 -919.473908837327 4.060424976753 -923.062390234686 -3.588481397359 -923.599777798758 -0.537387564073 -923.434467895827 0.165309902931 -923.663136645861 -0.228668750034 -923.671345039509 -0.008208393649 -923.672210746513 -0.000865707003 -923.672278933726 -0.000068187213 -923.672296324219 -0.000017390493 -923.672301132911 -0.000004808691 -923.672285526474 0.000015606437 -923.672285444314 0.000000082160 -923.672285676676 -0.000000232362 -923.672285694959 -0.000000018283 -923.672285747186 -0.000000052226 -923.672285752226 -0.000000005040 -923.672285752474 -0.000000000248 -923.672285752535 -0.000000000061 -923.672285752539 -0.000000000004 -923.672285753 22 9.193998542499e+02 -4.795557566464e+03 1.631391629013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184746. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 1.65D+03 3.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 5.14D+02 6.36D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 2.13D+00 1.85D-01. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 1.87D-03 4.51D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 7.54D-07 6.83D-05. 28 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 5.60D-11 9.44D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 6.75D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.997 20.076 200.731 -0.033 -0.011 67.940 835.464 91.375 520.758 -0.187 0.014 100.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1740S Fri Mar 9 13:41:03 2018 -18.80613 -18.80579 -14.21669 -14.10651 -14.09859 -14.05793 -14.02266 -9.99243 -9.98518 -9.97788 -9.96960 -9.96159 -9.94899 -9.94507 -9.94106 -9.93980 -9.93967 -9.93772 -9.93674 -9.93627 -1.11525 -1.02307 -0.95992 -0.89468 -0.84647 -0.82536 -0.80819 -0.75345 -0.73643 -0.72582 -0.70295 -0.65724 -0.64943 -0.60647 -0.59786 -0.57261 -0.54789 -0.54104 -0.51470 -0.49144 -0.47409 -0.47017 -0.46294 -0.45688 -0.45343 -0.43552 -0.43236 -0.42662 -0.41664 -0.41139 -0.38496 -0.37651 -0.36121 -0.35931 -0.35627 -0.34799 -0.34005 -0.32491 -0.31160 -0.31136 -0.30573 -0.27487 -0.26529 -0.26332 -0.26246 -0.25293 -0.24396 -0.22668 -0.21514 -0.14415 -0.12840 -0.08446 -0.06424 -0.05011 -0.03615 -0.02345 0.01485 0.03619 0.04744 0.07362 0.07579 0.09634 0.09791 0.10304 0.11301 0.11729 0.12497 0.12829 0.12871 0.13824 0.15138 0.15326 0.16579 0.17547 0.18705 0.19117 0.20640 0.21251 0.22368 0.23469 0.23811 0.24402 0.24727 0.25311 0.26427 0.27462 0.27721 0.28306 0.30059 0.30274 0.30548 0.31030 0.31456 0.31849 0.32921 0.33928 0.34329 0.35109 0.35823 0.36150 0.36762 0.36789 0.37394 0.37600 0.37753 0.38284 0.38559 0.39425 0.40403 0.41104 0.41267 0.42256 0.44122 0.44459 0.45064 0.45350 0.45548 0.47966 0.49323 0.49383 0.51880 0.53238 0.53258 0.54236 0.55836 0.56936 0.57715 0.58723 0.59069 0.59946 0.60908 0.62454 0.63373 0.64390 0.64891 0.66169 0.67178 0.67500 0.68268 0.70672 0.71956 0.72957 0.74487 0.78881 0.80921 0.81324 0.83528 0.85930 0.87166 0.89470 0.90082 0.91960 0.92927 0.95288 0.96356 0.98055 0.99068 1.03370 1.04006 1.06387 1.09682 1.10411 1.12643 1.14219 1.16967 1.18432 1.22703 1.26752 1.29362 1.30326 1.36038 1.40199 1.42538 1.48584 1.48868 1.53592 1.55071 1.74198 22.22825 22.24454 22.49469 22.52016 22.53286 22.54441 22.59659 22.61640 22.64124 22.65498 22.66888 22.74032 22.74749 31.33531 31.35099 31.49523 31.50072 31.55088 41.44272 41.54848 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H -0.200410 -0.209570 -0.410831 0.019319 -0.147389 0.020682 -0.055479 0.521518 -0.553602 0.426297 -0.375520 -0.386347 -0.162630 0.057539 0.286354 -0.334562 -0.341520 -0.203713 -0.230744 -0.184837 0.285177 0.323406 0.289281 0.249447 0.316350 0.258424 0.260067 0.240513 0.242778 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 O O N N N N N C C C C C C C C C C C C C -0.200410 -0.209570 -0.094480 0.019319 -0.147389 0.020682 -0.055479 0.521518 -0.268424 0.426297 -0.052114 -0.097066 0.086817 0.057539 0.286354 -0.076138 -0.081453 0.036800 0.012034 -0.184837 0.00000 -2.55710097e+00 -4.44302680e-01 1.14768202e-02 4.19997308e+02 2.00758034e+01 2.00731416e+02 -3.32558532e-02 -1.13907046e-02 6.79396245e+01 -0.0007 -0.0005 0.0007 3.1383 6.8323 8.5918 29.4894 33.6906 53.9555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4683 33.5669 53.9456 60.6899 103.7254 121.1188 150.2961 172.6009 178.5488 190.5642 215.3240 248.5418 260.9625 316.3436 372.7957 391.7526 392.7155 426.9694 432.3856 515.0413 517.8724 531.9573 536.2792 557.9301 575.4371 636.3670 652.1824 670.2820 686.8037 703.0835 721.5905 724.0887 760.0647 778.0009 778.5944 824.4397 864.0849 896.0593 914.3894 939.2307 953.1531 970.4939 983.3314 999.7421 1013.4717 1036.2475 1081.5642 1092.9174 1103.7389 1165.6342 1173.1716 1181.0618 1189.3305 1213.8750 1224.6670 1252.4975 1277.1452 1307.4895 1347.4070 1373.4871 1379.3688 1400.4254 1430.4080 1439.0615 1464.3063 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