Gaussian 09 GINC-KIMIK2075 CBGUSER 000219636 EM64L-G09RevD.01 27-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 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13866.inp" -scrdir="/scratch/" chk=000219636.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 000219636 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 4 10 24 10 25 26 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2231 1.5118 1.4046 1.0181 1.4257 1.0076 1.0149 1.5671 1.5361 1.5383 1.5318 1.5325 1.1251 1.095 1.0936 1.1029 1.097 1.095 1.0959 1.0959 1.0966 1.0947 1.0945 1.0969 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 10 25 2 2 2 5 5 6 4 4 4 8 8 9 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 24 24 25 26 26 5 6 7 6 7 7 8 9 11 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 121.1787 115.3547 118.6948 120.0005 114.7151 112.9529 109.7384 107.5525 106.2983 110.6009 112.3142 110.1381 111.5534 112.3135 106.5591 110.107 108.1028 107.9912 111.6491 111.627 111.0118 107.8872 106.8348 107.6036 110.3353 112.3897 111.8038 106.9206 106.8689 108.2495 111.7047 110.6512 112.0855 106.9943 107.9295 107.2285 112.1411 110.6425 111.828 107.1788 108.1641 106.6166 124.7869 119.9114 115.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 24 24 24 4 4 24 24 25 25 26 26 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 6 7 5 6 7 1 3 1 3 1 2 1 2 8 9 11 8 9 11 8 9 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -58.1884 62.1807 -179.8694 97.0104 -142.6205 -24.6706 -9.154 170.3709 -163.5508 15.974 -151.9174 28.5327 -12.3249 168.1253 -179.0389 -54.8695 63.1872 62.4605 -173.37 -55.3134 -61.0335 63.1359 -178.8074 55.3439 176.1975 -63.7501 175.1664 -63.98 56.0724 -60.0919 60.7617 -179.1859 -174.4954 66.2708 -55.7069 65.4813 -53.7525 -175.7302 -58.2711 -177.5049 60.5174 -55.1932 -174.2844 66.0778 179.4045 60.3133 -59.3245 61.6476 -57.4436 -177.0815 -58.6485 -178.2542 63.0553 66.3197 -53.2861 -171.9765 -175.8543 64.5399 -54.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4172 LenP2D= 14737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00117 0.00269 0.00299 0.00329 0.00523 0.00825 0.00877 0.01258 0.01703 0.03434 0.04617 0.04985 0.05232 0.05344 0.05367 0.05411 0.05553 0.05598 0.05626 0.05644 0.05662 0.06106 0.06169 0.06942 0.15352 0.15662 0.15783 0.15923 0.15969 0.15993 0.15999 0.16000 0.16002 0.16007 0.16019 0.16035 0.16047 0.16142 0.16247 0.16554 0.16895 0.17710 0.19613 0.23268 0.26172 0.27019 0.28126 0.28793 0.29222 0.29771 0.31052 0.31485 0.33298 0.34031 0.34063 0.34097 0.34144 0.34197 0.34237 0.34254 0.34296 0.34374 0.34545 0.35843 0.38750 0.40778 0.44673 0.45360 0.45459 0.47323 0.85286 RFO step: Lambda=-1.19494709D-07. 1 2 3 0.00223927 0.00000415 0.00000000 0.00000394 0.00000087 0.00000087 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 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 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 2.40432 2.83148 2.62806 1.92948 2.65053 1.92298 1.92105 2.98466 2.93520 2.92771 2.92545 2.92485 2.09247 2.08867 2.08567 2.08317 2.08309 2.08992 2.09047 2.08558 2.09004 2.09180 2.09185 2.08916 2.08783 2.18007 2.03095 2.07043 2.16908 2.03004 2.08072 1.91005 1.90105 1.84419 1.93769 1.96053 1.90732 1.97676 1.96714 1.82947 1.91791 1.88381 1.88256 1.91650 1.93528 1.92632 1.88675 1.89155 1.90646 1.92891 1.95328 1.92491 1.88222 1.87746 1.89481 1.96059 1.91260 1.95435 1.87264 1.89023 1.86943 1.95142 1.91960 1.94627 1.87215 1.89367 1.87772 2.17111 2.10951 2.00256 -1.08708 1.03420 3.08149 1.99022 -2.17168 -0.12438 0.01356 -3.13205 -3.06241 0.07516 -3.05143 0.09403 0.00142 -3.13630 3.08245 -1.00964 1.03317 0.98342 -3.10868 -1.06587 -1.15815 1.03294 3.07575 0.92949 3.01341 -1.15477 3.03386 -1.16541 0.94960 -1.07730 1.00662 3.12162 3.13071 1.03260 -1.07873 1.04918 -1.04892 3.12293 -1.10941 3.07566 0.96433 -1.04099 -3.12076 1.09062 3.02496 0.94520 -1.12661 0.97625 -1.10352 3.10786 -1.23738 2.96785 0.88621 0.98523 -1.09273 3.10882 3.03472 0.95676 -1.12487 -0.00023 0.00003 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00024 0.00012 -0.00007 0.00004 -0.00004 -0.00002 0.00005 0.00008 -0.00008 -0.00011 -0.00008 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00008 -0.00002 -0.00001 -0.00004 0.00004 -0.00014 0.00009 0.00019 0.00001 -0.00007 0.00016 -0.00011 -0.00008 0.00005 0.00000 -0.00002 0.00021 0.00008 0.00005 -0.00014 0.00006 -0.00027 0.00011 0.00029 -0.00012 -0.00008 -0.00004 -0.00016 -0.00001 0.00010 0.00008 0.00000 -0.00016 -0.00002 0.00024 -0.00004 -0.00007 -0.00015 0.00005 -0.00004 0.00016 0.00003 -0.00007 -0.00006 -0.00006 -0.00001 0.00006 -0.00003 -0.00002 0.00089 0.00097 0.00085 0.00094 0.00102 0.00090 -0.00018 0.00043 -0.00022 0.00039 -0.00124 -0.00183 0.00071 0.00012 0.00163 0.00166 0.00141 0.00164 0.00167 0.00142 0.00163 0.00166 0.00141 0.00000 0.00015 0.00006 0.00015 0.00030 0.00021 0.00017 0.00032 0.00023 0.00114 0.00108 0.00098 0.00100 0.00094 0.00084 0.00095 0.00089 0.00079 0.00334 0.00341 0.00353 0.00320 0.00326 0.00339 0.00356 0.00363 0.00375 0.00179 0.00174 0.00178 0.00201 0.00196 0.00199 0.00185 0.00180 0.00184 -0.00008 -0.00010 -0.00008 0.00002 -0.00014 0.00000 -0.00001 -0.00001 -0.00010 -0.00001 0.00000 0.00007 -0.00002 0.00002 0.00004 0.00000 0.00003 0.00001 0.00004 0.00001 0.00004 0.00004 0.00002 0.00002 0.00003 -0.00012 0.00004 0.00017 0.00028 -0.00018 0.00003 -0.00011 -0.00003 0.00012 -0.00009 0.00006 0.00006 -0.00005 0.00008 -0.00008 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00010 0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00007 -0.00003 -0.00003 -0.00003 0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00014 -0.00014 -0.00008 -0.00028 -0.00016 0.00144 0.00125 0.00136 -0.00008 0.00007 -0.00163 -0.00148 -0.00198 -0.00212 -0.00027 -0.00041 0.00016 0.00018 0.00021 0.00033 0.00034 0.00037 0.00028 0.00030 0.00032 0.00025 0.00024 0.00025 0.00004 0.00003 0.00004 0.00009 0.00008 0.00009 -0.00048 -0.00045 -0.00048 -0.00045 -0.00043 -0.00046 -0.00042 -0.00039 -0.00042 0.00092 0.00087 0.00091 0.00086 0.00081 0.00084 0.00081 0.00077 0.00080 -0.00025 -0.00021 -0.00024 -0.00026 -0.00023 -0.00026 -0.00022 -0.00018 -0.00021 -0.00028 0.00014 0.00004 -0.00005 -0.00010 -0.00004 -0.00003 0.00004 -0.00003 -0.00010 -0.00011 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00008 -0.00010 0.00026 0.00047 -0.00016 -0.00004 0.00005 -0.00014 0.00004 -0.00004 0.00006 0.00003 0.00015 0.00016 -0.00002 -0.00015 0.00009 -0.00024 0.00008 0.00026 -0.00003 -0.00006 -0.00008 -0.00019 -0.00003 0.00014 0.00015 -0.00003 -0.00019 -0.00005 0.00031 -0.00003 -0.00011 -0.00016 0.00002 -0.00005 0.00014 0.00004 -0.00005 -0.00008 -0.00005 0.00000 0.00006 0.00011 -0.00016 0.00081 0.00070 0.00069 0.00238 0.00227 0.00226 -0.00026 0.00050 -0.00185 -0.00110 -0.00322 -0.00395 0.00044 -0.00029 0.00179 0.00185 0.00162 0.00196 0.00202 0.00179 0.00190 0.00196 0.00173 0.00024 0.00039 0.00030 0.00019 0.00033 0.00025 0.00026 0.00040 0.00032 0.00066 0.00063 0.00049 0.00054 0.00051 0.00038 0.00053 0.00050 0.00037 0.00426 0.00428 0.00444 0.00405 0.00407 0.00423 0.00438 0.00440 0.00455 0.00154 0.00152 0.00153 0.00175 0.00173 0.00174 0.00163 0.00162 0.00162 2.40404 2.83162 2.62809 1.92943 2.65043 1.92295 1.92102 2.98470 2.93518 2.92762 2.92535 2.92484 2.09246 2.08865 2.08569 2.08320 2.08312 2.08991 2.09049 2.08558 2.09005 2.09177 2.09185 2.08917 2.08782 2.17999 2.03085 2.07070 2.16956 2.02988 2.08068 1.91010 1.90091 1.84423 1.93764 1.96059 1.90736 1.97691 1.96729 1.82944 1.91776 1.88390 1.88231 1.91658 1.93554 1.92630 1.88669 1.89148 1.90627 1.92888 1.95342 1.92506 1.88219 1.87726 1.89476 1.96091 1.91257 1.95424 1.87248 1.89025 1.86937 1.95156 1.91963 1.94623 1.87208 1.89361 1.87772 2.17117 2.10961 2.00240 -1.08628 1.03489 3.08218 1.99261 -2.16940 -0.12212 0.01330 -3.13155 -3.06427 0.07406 -3.05465 0.09008 0.00186 -3.13659 3.08425 -1.00780 1.03479 0.98538 -3.10666 -1.06408 -1.15624 1.03490 3.07749 0.92974 3.01380 -1.15447 3.03405 -1.16508 0.94985 -1.07704 1.00702 3.12194 3.13137 1.03323 -1.07824 1.04973 -1.04841 3.12331 -1.10888 3.07616 0.96470 -1.03673 -3.11648 1.09506 3.02902 0.94927 -1.12238 0.98062 -1.09912 3.11241 -1.23584 2.96937 0.88774 0.98697 -1.09100 3.11055 3.03636 0.95838 -1.12325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000025 0.009325 0.002239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.661825e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 4 10 24 10 25 26 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2723 1.4984 1.3907 1.021 1.4026 1.0176 1.0166 1.5794 1.5532 1.5493 1.5481 1.5478 1.1073 1.1053 1.1037 1.1024 1.1023 1.1059 1.1062 1.1036 1.106 1.1069 1.107 1.1055 1.1048 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 10 25 2 2 2 5 5 6 4 4 4 8 8 9 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 24 24 25 26 26 5 6 7 6 7 7 8 9 11 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 124.9089 116.3649 118.6271 124.2793 116.3128 119.2165 109.4377 108.9221 105.6642 111.0213 112.33 109.2816 113.2598 112.7086 104.8207 109.888 107.9344 107.8625 109.8073 110.8833 110.3703 108.103 108.378 109.2323 110.5187 111.9145 110.2894 107.8433 107.5704 108.5644 112.3337 109.584 111.9761 107.2943 108.3022 107.1102 111.8083 109.9848 111.5133 107.2665 108.499 107.5854 124.3956 120.8658 114.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 24 24 24 4 4 24 24 25 25 26 26 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 5 6 7 1 3 1 3 1 2 1 2 8 9 11 8 9 11 8 9 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -62.2854 59.2552 176.5564 114.0315 -124.4279 -7.1267 0.777 -179.4534 -175.4632 4.3064 -174.8342 5.3873 0.0815 -179.697 176.6116 -57.8482 59.1963 56.3456 -178.1142 -61.0697 -66.3569 59.1832 176.2277 53.2559 172.6557 -66.1635 173.8273 -66.7729 54.408 -61.7247 57.675 178.8559 179.3765 59.1637 -61.8067 60.1138 -60.099 178.9306 -63.5647 176.2225 55.2521 -59.6446 -178.8064 62.4879 173.3175 54.1557 -64.55 55.9349 -63.2269 178.0673 -70.8966 170.045 50.776 56.4494 -62.609 178.122 173.8769 54.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330096 0.000000 2.295177 2.391091 0.000000 2.905231 1.511769 3.800330 0.000000 3.091183 2.518213 4.307682 1.567085 0.000000 2.974599 2.458806 4.390751 1.536102 2.551342 0.000000 4.375896 2.440752 4.805958 1.538346 2.579321 2.520563 0.000000 4.361392 3.883333 5.812194 2.562419 1.531828 3.055086 3.075161 0.000000 3.833317 2.964089 4.379044 2.574441 1.532456 3.919182 3.111457 2.511755 0.000000 1.223117 1.404628 1.425719 2.541083 3.068229 3.041112 3.782274 4.512940 3.514640 0.000000 2.376412 2.748699 4.007877 2.174100 1.125134 2.713293 3.516735 2.164138 2.163208 2.750110 0.000000 3.422706 2.680625 4.471011 2.190812 3.517112 1.094986 2.784841 4.075691 4.745807 3.303763 3.707344 0.000000 3.895051 3.431033 5.453009 2.189521 2.842502 1.093645 2.789297 2.753482 4.291084 4.075963 3.117734 1.769372 0.000000 2.298276 2.743139 4.144373 2.188782 2.773228 1.102854 3.489534 3.386809 4.172499 2.780252 2.463749 1.764868 1.772537 0.000000 5.067080 3.410023 5.798307 2.177783 2.871429 2.751798 1.096976 2.779188 3.562292 4.663772 3.855802 3.108310 2.569636 3.774127 0.000000 4.830922 2.758838 4.927032 2.202022 2.809957 3.492052 1.095032 3.382890 2.759158 4.097921 3.836106 3.809671 3.792290 4.355828 1.761157 0.000000 4.729234 2.663153 4.890403 2.195439 3.540174 2.791555 1.095924 4.094859 4.080786 4.017077 4.351226 2.608168 3.158235 3.804112 1.761285 1.775321 0.000000 4.429683 4.197099 6.141858 2.789477 2.188447 2.684834 3.388550 1.095942 3.479830 4.751377 2.524959 3.689355 2.082843 2.954762 2.946069 3.978773 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13240 0.85930 0.96574 0.83844 1.28100 1.09478 1.04996 0.43888 0.39248 0.21937 1.15920 0.83113 0.82074 0.74311 0.96102 1.17372 0.96051 0.18098 0.47115 0.13975 1.15920 0.83120 0.82942 0.74793 0.95988 1.14863 1.01429 0.23333 0.47711 0.23946 1.17449 0.81400 0.73838 0.47699 0.75070 0.89242 0.87465 -0.03142 -0.02731 -0.05072 1.17433 0.81413 0.72243 0.56474 0.87708 0.84799 0.88968 0.03165 0.03048 0.07650 1.17420 0.81424 0.72329 0.71049 0.93204 0.90247 0.89639 0.21469 0.21040 0.18681 1.17420 0.81423 0.72301 0.72052 0.92045 0.91607 0.89575 0.23492 0.22434 0.19530 1.17421 0.81428 0.72421 0.70246 0.87972 0.92532 0.91926 0.15016 0.24634 0.23005 1.17422 0.81427 0.72387 0.69955 0.92668 0.90203 0.89510 0.24833 0.19886 0.18033 1.17449 0.81440 0.79644 0.14048 0.84990 0.78557 0.86389 0.10679 0.15655 0.07184 0.50566 0.23523 0.51386 0.26940 0.51674 0.27576 0.50543 0.21776 0.51318 0.24826 0.51619 0.26364 0.51290 0.25679 0.51665 0.25318 0.51430 0.26723 0.51700 0.26940 0.51722 0.27919 0.51392 0.26515 0.51554 0.24761 0.50103 0.20919 0.50430 0.21064 0.49453 0.18437 -0.2433 1.2102 3.2848 3.5090 -54.6368 -64.9900 -63.5536 -1.5821 -6.3464 0.9283 6.4234 -3.9299 -2.4935 -1.5821 -6.3464 0.9283 -71.3474 -2.6016 4.0064 -2.4844 1.3013 10.9462 -6.5846 4.1817 -5.7769 -1.7377 -1034.9365 -511.3826 -396.0708 3.2543 -17.6148 -22.5745 19.3566 -9.8477 12.3321 -297.7138 -270.8068 -159.0740 14.2109 5.2241 -13.6000 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 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356256 0.000000 2.327468 2.352426 0.000000 2.972338 1.498354 3.781659 0.000000 3.162626 2.512904 4.410619 1.579414 0.000000 3.104896 2.483352 4.363874 1.553242 2.582077 0.000000 4.440911 2.428759 4.736272 1.549279 2.598887 2.530232 0.000000 4.409766 3.906939 5.907479 2.611940 1.548083 3.064391 3.188539 0.000000 3.944282 3.007720 4.603933 2.603372 1.547764 3.969117 3.105505 2.534233 0.000000 1.272311 1.390708 1.402601 2.562052 3.144902 3.094275 3.778910 4.584183 3.656926 0.000000 2.407477 2.677468 4.079270 2.148332 1.107285 2.757167 3.502842 2.162944 2.161717 2.781790 0.000000 3.513038 2.674432 4.329590 2.190357 3.539073 1.105274 2.780226 4.109851 4.780631 3.286618 3.727623 0.000000 4.068796 3.448023 5.449266 2.202923 2.890346 1.103690 2.762649 2.780879 4.325436 4.153377 3.224594 1.788256 0.000000 2.464348 2.786259 4.190137 2.195400 2.781306 1.102364 3.496257 3.320530 4.227889 2.881963 2.502287 1.790289 1.798576 0.000000 5.159761 3.406246 5.751889 2.193763 2.850817 2.804118 1.102323 2.859079 3.465584 4.684654 3.842339 3.185225 2.582949 3.805116 0.000000 4.847585 2.686519 4.807105 2.214120 2.873525 3.511346 1.105937 3.597698 2.782988 4.039667 3.833949 3.782659 3.806352 4.371133 1.784744 0.000000 4.783299 2.684611 4.786450 2.193767 3.557837 2.733828 1.106230 4.173329 4.119962 4.002373 4.326521 2.523384 3.039004 3.761823 1.781878 1.796063 0.000000 4.443315 4.244248 6.190717 2.892179 2.216546 2.741629 3.603066 1.103643 3.511682 4.801771 2.505202 3.792680 2.216950 2.863652 3.197691 4.266117 4.412575 0.000000 4.899060 4.692347 6.485851 3.560771 2.183484 4.066750 4.178656 1.106000 2.721681 5.203900 2.512606 5.142808 3.809353 4.140481 3.859593 4.415367 5.210471 1.779607 0.000000 5.247425 4.288963 6.476951 2.910446 2.214591 3.467106 2.907208 1.106934 2.842949 5.214583 3.103262 4.372950 3.015987 4.004736 2.277484 3.233115 3.895870 1.791816 1.780148 0.000000 4.891163 3.531674 5.332806 2.966020 2.212225 4.378723 2.889177 2.774904 1.106962 4.450488 3.099139 5.111839 4.576932 4.862801 3.081359 2.321535 3.927604 3.828644 3.021956 2.633263 0.000000 4.402855 3.950689 5.266244 3.551343 2.188013 4.759303 4.155972 2.796509 1.105536 4.348930 2.461652 5.666596 5.036884 4.846557 4.383049 3.846566 5.196096 3.780463 2.525327 3.235392 1.781588 0.000000 3.633260 2.614355 3.800728 2.802226 2.206903 4.250811 3.352632 3.509266 1.104834 3.117085 2.547288 4.897702 4.837080 4.458770 3.998854 2.891469 4.195032 4.384330 3.759926 3.846978 1.795025 1.783514 0.000000 3.245639 1.021034 2.496875 2.155543 3.209734 3.247308 2.443608 4.568205 3.339588 2.082596 3.555926 3.228723 4.135559 3.719940 3.535383 2.398385 2.498419 5.016106 5.358764 4.758202 3.630106 4.353997 2.776563 0.000000 3.261554 2.594140 1.017599 4.091725 4.882920 4.803354 4.738325 6.387969 4.909415 2.147223 4.750290 4.629189 5.868951 4.831607 5.817579 4.674768 4.651247 6.746425 7.023553 6.814554 5.470742 5.668943 4.023958 2.318385 0.000000 2.512470 3.264635 1.016578 4.608290 5.087250 5.037003 5.684034 6.556541 5.302257 2.065138 4.569904 5.022248 6.123613 4.670444 6.666432 5.784956 5.751355 6.778144 7.048049 7.228943 6.127190 5.824734 4.500314 3.507411 1.754653 0.000000 1.8520080 0.8773459 0.8390816 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4167 LenP2D= 14673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.132887467534 -460.128031052460 0.004856415075 -460.375870583145 -0.247839530685 -460.324537136090 0.051333447055 -460.455329395557 -0.130792259467 -460.485686839232 -0.030357443675 -460.485993284019 -0.000306444787 -460.486083538997 -0.000090254978 -460.486094102026 -0.000010563029 -460.486074433303 0.000019668723 -460.486074383722 0.000000049581 -460.486074680865 -0.000000297143 -460.486074726064 -0.000000045199 -460.486074752758 -0.000000026694 -460.486074753165 -0.000000000407 -460.486074753195 -0.000000000030 -460.486074753202 -0.000000000007 -460.486074753 17 4.584998224679e+02 -2.265861756711e+03 7.506268819894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.57024550e-02 4.76140576e-01 1.29232072e+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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006539953 -0.013868957 -0.061945707 -0.000046900 -0.005583047 -0.006332473 0.006884637 0.006109698 -0.002322556 -0.011724898 0.000772382 0.001153940 -0.005635899 -0.003774103 -0.007989305 -0.002865163 0.001307491 -0.009775979 0.003459735 0.001283633 -0.001396085 0.001938601 -0.000155531 -0.004738635 -0.002564247 -0.004451139 -0.000539713 -0.011551111 0.010547497 0.059377958 0.005696413 0.005120374 0.008041070 -0.002189621 0.005236695 0.004551052 0.006429357 0.002356849 -0.000456376 0.000508235 -0.001542837 0.001292761 0.003298197 0.000920728 -0.001999669 -0.000251367 -0.004145332 0.005786759 -0.004701425 0.004434340 0.000415633 0.001251596 0.002772417 -0.004176702 0.001501571 -0.005586305 -0.001557071 0.004831349 0.001784784 0.005433419 0.004675098 0.001913581 0.006081603 0.002910410 -0.004378027 -0.002339600 -0.006047633 -0.000773877 0.002171679 -0.002498781 -0.000445839 0.003496511 0.000478887 0.005563775 0.014161201 -0.000326995 -0.005419251 -0.006393710 0.061945707 0.010942952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.494233777041 -460.494253427971 -0.000019650931 -460.494253406658 0.000000021314 -460.494253468178 -0.000000061520 -460.494253470255 -0.000000002077 -460.494253471045 -0.000000000790 -460.494253471101 -0.000000000056 -460.494253471113 -0.000000000012 -460.494253471 8 4.581247073712e+02 -2.254251378104e+03 7.451057281341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.711303 -14.009959 -14.007776 -10.015670 -9.945718 -9.889250 -9.888844 -9.873934 -9.872272 -9.869172 -0.939672 -0.838817 -0.806723 -0.721542 -0.670506 -0.620303 -0.601814 -0.565374 -0.535260 -0.499552 -0.482833 -0.457800 -0.421468 -0.399979 -0.388650 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131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13249 0.85924 0.96812 0.85778 1.28220 1.09353 1.01326 0.45952 0.40627 0.24516 1.15914 0.83119 0.81698 0.72753 0.96617 1.17433 0.97245 0.16751 0.46629 0.16202 1.15909 0.83137 0.81833 0.72917 0.97321 1.17737 0.99845 0.24115 0.50934 0.22816 1.17450 0.81401 0.73736 0.48481 0.74837 0.88630 0.87289 -0.03286 -0.00959 -0.06213 1.17435 0.81413 0.72315 0.57078 0.87540 0.84348 0.88691 0.02716 0.04360 0.07401 1.17424 0.81427 0.72343 0.71515 0.92491 0.89138 0.89591 0.21050 0.20279 0.18847 1.17423 0.81424 0.72213 0.72880 0.91888 0.90954 0.88663 0.24394 0.21624 0.19278 1.17425 0.81430 0.72308 0.70979 0.87383 0.91887 0.91147 0.15638 0.23595 0.23069 1.17426 0.81430 0.72330 0.70394 0.91910 0.89495 0.88898 0.24264 0.20154 0.18647 1.17452 0.81449 0.79529 0.12691 0.84296 0.78462 0.85496 0.11574 0.15061 0.06580 0.51190 0.22397 0.51034 0.28305 0.51255 0.27773 0.50629 0.22433 0.51096 0.25455 0.51166 0.26352 0.50990 0.27098 0.51336 0.25417 0.51045 0.27527 0.51206 0.28486 0.51217 0.28349 0.51091 0.27231 0.51117 0.26187 0.50054 0.21306 0.49523 0.20884 0.48828 0.17429 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.317596 -0.443615 -0.665634 0.386333 -0.032979 -0.741049 -0.807426 -0.748624 -0.749459 0.274103 0.264135 0.206614 0.209716 0.269376 0.234492 0.224818 0.219119 0.232467 0.214285 0.203083 0.204340 0.216781 0.226964 0.286401 0.295927 0.337430 0.00000 -1.38778977e-01 4.76897722e-01 1.56743461e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3527 1.2122 3.9840 4.1793 -55.1460 -64.4311 -63.4890 -0.2405 -8.6521 0.4353 5.8761 -3.4091 -2.4670 -0.2405 -8.6521 0.4353 -67.3967 -2.0276 8.0072 -4.0930 -4.3541 17.1627 -8.7565 4.8495 -3.1183 0.6584 -1081.5798 -511.6125 -409.8905 42.3186 -28.9898 -6.6503 13.8101 -20.1519 5.0255 -300.0590 -273.4683 -162.2166 5.0113 -0.1378 -8.5372 0 -460.4942535 5.419E-9 5.313E-5 4.3687083,-2.5345757,-1.8341326,-0.1788159,-6.4326186,0.3236701 C01 [X(C7H16N2O1)] -0.138779 0.4768977 1.5674346 @ -0.000027231 0.000104409 0.000212604 -0.000057516 0.000023670 0.000072551 0.000070991 0.000092685 0.000039426 0.000017179 0.000059876 -0.000011872 0.000018967 0.000006760 -0.000023428 0.000001399 -0.000034139 0.000070474 -0.000047186 -0.000034372 -0.000040761 -0.000054759 0.000005362 0.000007547 0.000020187 0.000008045 -0.000022045 -0.000019204 -0.000205361 -0.000260635 -0.000003192 0.000002735 0.000009622 -0.000004200 0.000009992 0.000007857 0.000013393 0.000010488 -0.000016371 -0.000001256 0.000016871 -0.000012418 0.000030552 -0.000000882 0.000002657 0.000015524 -0.000012715 0.000016462 0.000015899 0.000004387 0.000017950 0.000009376 0.000011956 -0.000010773 -0.000002901 -0.000010515 -0.000031355 0.000005683 -0.000014221 0.000003893 0.000004401 -0.000011717 -0.000002938 -0.000001798 -0.000016189 -0.000012996 -0.000014876 -0.000009375 -0.000004853 0.000027772 0.000001549 -0.000013569 -0.000023798 -0.000021946 0.000004551 0.000006595 0.000012647 -0.000001582 128.08769999999998 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000219636 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000219636-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 000219636 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000071 0.024565 0.008426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.159030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.5266743439 132 304 132 40 40 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 26 26 26 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 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356256 0.000000 2.327469 2.352426 0.000000 2.972338 1.498354 3.781658 0.000000 3.162626 2.512904 4.410619 1.579414 0.000000 3.104896 2.483352 4.363874 1.553242 2.582077 0.000000 4.440911 2.428759 4.736272 1.549280 2.598886 2.530233 0.000000 4.409766 3.906939 5.907478 2.611939 1.548083 3.064391 3.188538 0.000000 3.944282 3.007720 4.603932 2.603371 1.547764 3.969117 3.105504 2.534233 0.000000 1.272311 1.390709 1.402600 2.562052 3.144903 3.094276 3.778911 4.584183 3.656926 0.000000 2.407478 2.677468 4.079270 2.148332 1.107285 2.757168 3.502842 2.162943 2.161717 2.781791 0.000000 3.513038 2.674432 4.329590 2.190357 3.539073 1.105274 2.780226 4.109850 4.780631 3.286619 3.727623 0.000000 4.068796 3.448023 5.449266 2.202923 2.890347 1.103690 2.762650 2.780880 4.325436 4.153378 3.224594 1.788256 0.000000 2.464347 2.786259 4.190136 2.195400 2.781306 1.102364 3.496258 3.320531 4.227890 2.881963 2.502288 1.790289 1.798576 0.000000 5.159761 3.406246 5.751889 2.193763 2.850817 2.804118 1.102322 2.859078 3.465583 4.684654 3.842339 3.185224 2.582949 3.805116 0.000000 4.847585 2.686519 4.807104 2.214120 2.873525 3.511346 1.105936 3.597698 2.782988 4.039668 3.833948 3.782658 3.806352 4.371133 1.784744 0.000000 4.783299 2.684611 4.786450 2.193768 3.557838 2.733829 1.106231 4.173329 4.119962 4.002374 4.326521 2.523384 3.039005 3.761824 1.781879 1.796063 0.000000 4.443315 4.244249 6.190717 2.892180 2.216547 2.741629 3.603066 1.103644 3.511683 4.801771 2.505202 3.792680 2.216951 2.863653 3.197691 4.266118 4.412577 0.000000 4.899060 4.692347 6.485851 3.560771 2.183484 4.066750 4.178656 1.106000 2.721682 5.203901 2.512606 5.142808 3.809353 4.140482 3.859593 4.415367 5.210472 1.779607 0.000000 5.247425 4.288963 6.476951 2.910447 2.214591 3.467106 2.907208 1.106934 2.842949 5.214583 3.103262 4.372950 3.015988 4.004737 2.277485 3.233115 3.895871 1.791817 1.780148 0.000000 4.891163 3.531674 5.332806 2.966021 2.212225 4.378723 2.889177 2.774904 1.106961 4.450488 3.099138 5.111839 4.576933 4.862802 3.081359 2.321536 3.927605 3.828645 3.021956 2.633263 0.000000 4.402855 3.950689 5.266244 3.551344 2.188013 4.759303 4.155972 2.796509 1.105537 4.348930 2.461651 5.666596 5.036885 4.846558 4.383050 3.846566 5.196097 3.780464 2.525328 3.235393 1.781588 0.000000 3.633261 2.614355 3.800728 2.802226 2.206903 4.250811 3.352632 3.509266 1.104833 3.117086 2.547288 4.897702 4.837081 4.458770 3.998854 2.891470 4.195032 4.384330 3.759926 3.846979 1.795025 1.783514 0.000000 3.245639 1.021035 2.496875 2.155544 3.209734 3.247309 2.443609 4.568205 3.339588 2.082596 3.555927 3.228723 4.135560 3.719940 3.535383 2.398385 2.498419 5.016107 5.358764 4.758203 3.630106 4.353997 2.776563 0.000000 3.261554 2.594140 1.017598 4.091725 4.882920 4.803355 4.738326 6.387969 4.909415 2.147223 4.750290 4.629190 5.868952 4.831607 5.817579 4.674769 4.651248 6.746425 7.023553 6.814554 5.470742 5.668943 4.023958 2.318385 0.000000 2.512471 3.264635 1.016578 4.608289 5.087249 5.037003 5.684034 6.556541 5.302257 2.065137 4.569904 5.022248 6.123612 4.670443 6.666431 5.784956 5.751355 6.778143 7.048049 7.228943 6.127190 5.824734 4.500313 3.507411 1.754653 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,7,5,10,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8520079 0.8773458 0.8390817 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= 4278 NPrTT= 21168 LenC2= 4167 LenP2D= 14673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.144364485970 -460.078019232576 0.066345253394 -460.356807826310 -0.278788593734 -460.330555991202 0.026251835108 -460.449744338138 -0.119188346936 -460.492641823464 -0.042897485327 -460.494025102924 -0.001383279460 -460.494156935917 -0.000131832993 -460.494164557973 -0.000007622056 -460.494269413765 -0.000104855792 -460.494269114577 0.000000299188 -460.494269638498 -0.000000523921 -460.494269677800 -0.000000039302 -460.494269688682 -0.000000010882 -460.494269688788 -0.000000000106 -460.494269688821 -0.000000000033 -460.494269688818 0.000000000003 -460.494269689 17 4.581245805034e+02 -2.254251193723e+03 7.451056691865e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714835. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.01D+02 3.70D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.76D+01 7.06D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.54D-02 2.03D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 5.28D-06 2.55D-04. 34 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 3.40D-10 2.98D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.53D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.027 3.154 82.686 -3.466 1.890 89.683 155.297 7.591 124.773 -5.106 12.122 164.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.900S 2017-11-27T21:01:56.000+01:00 -18.71130 -14.00996 -14.00778 -10.01567 -9.94572 -9.88925 -9.88885 -9.87393 -9.87228 -9.86918 -0.93967 -0.83882 -0.80672 -0.72154 -0.67051 -0.62031 -0.60181 -0.56537 -0.53526 -0.49955 -0.48283 -0.45780 -0.42147 -0.39998 -0.38865 -0.36948 -0.35084 -0.34646 -0.34128 -0.33695 -0.32431 -0.32310 -0.31820 -0.29954 -0.28263 -0.27494 -0.26615 -0.21339 -0.20007 -0.19435 0.01940 0.03984 0.07801 0.09096 0.10477 0.10824 0.11933 0.12339 0.12639 0.13529 0.14224 0.15082 0.16188 0.16453 0.16812 0.18220 0.18581 0.18640 0.20145 0.20783 0.21825 0.22809 0.24009 0.24771 0.27919 0.28229 0.29061 0.30806 0.31868 0.32510 0.32862 0.34741 0.35346 0.36365 0.36869 0.39108 0.39910 0.41392 0.42810 0.43360 0.46184 0.47597 0.48644 0.50380 0.50873 0.53076 0.57043 0.58766 0.60335 0.61303 0.64318 0.69383 0.79820 0.81410 0.81763 0.82774 0.86589 0.88177 0.92527 0.94791 0.96343 0.97671 0.99598 1.03165 1.04711 1.06016 1.09329 1.10178 1.12388 1.14091 1.14999 1.16614 1.18721 1.21880 1.23357 1.25436 1.28850 1.31888 1.37351 1.39434 1.49919 1.71771 22.37759 22.50359 22.60238 22.65270 22.65744 22.66523 22.69352 31.45475 31.52032 41.57768 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.317586 -0.443561 -0.665647 0.386207 -0.033099 -0.741092 -0.807362 -0.748526 -0.749416 0.274117 0.264181 0.206612 0.209719 0.269378 0.234485 0.224826 0.219109 0.232452 0.214276 0.203072 0.204343 0.216777 0.226972 0.286401 0.295931 0.337431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.317586 -0.157161 -0.032285 0.386207 0.231082 -0.055382 -0.128941 -0.098726 -0.101323 0.274117 0.00000 -1.83415706e-01 4.16705737e-01 1.57993545e+00 1.06026692e+02 3.15389927e+00 8.26863036e+01 -3.46614859e+00 1.88992882e+00 8.96832642e+01 -10.9384 -0.0010 -0.0009 -0.0007 5.6837 21.3131 52.1765 71.3302 95.1904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6871 71.3116 95.0774 166.0569 186.2018 200.7153 217.5520 238.8339 256.6052 283.0379 288.6517 331.6606 344.4818 360.8110 382.0193 434.7297 440.0719 503.1273 507.0934 522.7049 632.6913 700.4301 722.4276 858.6013 890.9850 912.4935 923.3935 930.1654 957.7031 995.7436 1027.0409 1044.3015 1075.9503 1126.2269 1154.9437 1183.2098 1208.8589 1233.0453 1306.4547 1337.6462 1349.7262 1369.5561 1372.3090 1383.9236 1396.5008 1456.4150 1464.3226 1468.8931 1479.0413 1482.1840 1486.6389 1489.6525 1494.1218 1498.7327 1596.8667 1642.1616 2972.3584 2975.5019 2981.4569 2990.2985 3005.1823 3058.8390 3065.2817 3069.3811 3075.3239 3079.7285 3086.7197 3098.9976 3106.5711 3534.7924 3544.3135 3699.3167 2.5149 4.4860 3.2058 1.9351 1.2354 1.1195 1.5709 1.0412 1.2295 2.6246 1.7987 2.5090 2.9133 2.4389 2.6245 2.1502 1.2958 2.3065 1.3079 2.4529 3.4515 3.1633 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