Gaussian 09 GINC-KIMIK2063 CBGUSER 000276387 EM64L-G09RevD.01 26-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 230.1579999999999 0 1 AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16842.inp" -scrdir="/scratch/" chk=000276387.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 000276387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 8 15 6 9 19 6 10 20 8 12 15 7 8 12 13 11 21 22 11 23 24 25 26 14 16 27 17 28 18 17 29 30 31 32 33 1.2028 1.2102 1.4806 1.4951 1.0251 1.4832 1.4931 1.0287 1.4468 1.4455 1.4443 1.518 1.5893 1.4228 1.384 1.537 1.1149 1.1116 1.5361 1.1099 1.1166 1.1075 1.1051 1.3897 1.4066 1.0895 1.4048 1.0937 1.4898 1.3955 1.0883 1.091 1.1005 1.1043 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 9 6 6 10 8 8 12 3 3 3 4 4 7 6 6 12 1 1 5 3 3 3 11 11 21 4 4 4 11 11 23 9 9 9 10 10 25 5 5 7 7 7 16 12 12 17 2 2 5 13 13 17 14 14 16 15 15 15 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 19 19 10 20 20 12 15 15 4 7 8 7 8 8 12 13 13 5 6 6 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 7 14 14 16 27 27 17 28 28 5 18 18 17 29 29 16 30 30 31 32 33 32 33 33 113.7424 111.8709 111.3577 112.6986 109.3442 110.406 109.2903 127.0133 123.6648 113.5513 110.2789 113.2163 111.3974 105.8425 101.9071 110.6326 128.9846 120.3817 123.5043 128.5018 107.9444 109.4156 112.3245 107.3687 109.8103 110.3082 107.5679 112.8392 108.0286 107.7228 111.1907 110.1172 106.6887 109.7533 109.8313 110.0316 110.3569 110.5478 106.2668 110.1488 128.5561 121.2881 118.6162 120.6131 120.7685 117.6634 121.1002 121.2363 119.1396 125.0717 115.7886 120.6504 119.4091 119.9405 121.3974 118.8288 119.7737 110.8909 112.4125 112.1642 108.1563 108.0094 104.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 19 19 19 6 6 6 19 19 19 10 10 10 20 20 20 6 6 6 20 20 20 12 12 15 15 8 8 15 15 8 8 12 12 3 3 4 4 8 8 3 3 4 4 7 7 6 6 13 13 6 6 12 12 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 7 7 7 7 27 27 12 12 28 28 2 2 2 5 5 5 13 13 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 4 7 8 4 7 8 11 21 22 11 21 22 3 7 8 3 7 8 11 23 24 11 23 24 1 6 1 6 7 14 7 14 2 18 2 18 12 13 12 13 12 13 1 5 1 5 1 5 5 14 5 14 16 27 16 27 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 17 28 17 28 17 29 17 29 16 30 16 30 31 32 33 31 32 33 14 30 14 30 -52.6083 -178.435 68.1224 -179.8571 54.3161 -59.1264 55.8757 -66.3455 175.5996 -176.6094 61.1695 -56.8854 48.8176 174.0482 -75.9809 -74.371 50.8595 160.8305 -50.6637 -174.0001 71.0984 71.9315 -51.4049 -166.3065 175.9058 -1.7267 -6.095 176.2725 0.0189 -179.0113 -178.0616 2.9082 178.5849 -1.2975 -3.6842 176.4334 -123.1526 57.2323 109.8132 -69.8019 -2.6615 177.7234 -56.4413 121.0361 68.5648 -113.9578 -174.8572 2.6202 1.8068 -179.0807 -178.5401 0.5725 179.1689 -1.3623 -0.4135 179.0553 -55.7941 65.7009 -177.656 67.9205 -170.5845 -53.9415 -173.6944 -52.1994 64.4437 54.5069 -66.6724 176.0599 176.0713 54.892 -62.3757 -65.8935 172.9272 55.6595 178.6999 -1.3595 -0.2347 179.7059 -0.0585 179.9995 -179.5264 0.5316 -0.2436 179.8697 179.8159 -0.0708 -0.537 -121.7489 120.3145 179.3375 58.1256 -59.811 0.3972 -179.7171 -179.6611 0.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8866 LenP2D= 29462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.44D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00516 0.00581 0.00642 0.00862 0.01060 0.01089 0.01134 0.01327 0.01390 0.01729 0.02062 0.02086 0.02089 0.02130 0.02171 0.02190 0.02257 0.02769 0.02991 0.03413 0.03536 0.04579 0.04996 0.05262 0.05498 0.05724 0.06065 0.07192 0.07349 0.07657 0.07756 0.08701 0.08862 0.09103 0.09320 0.11771 0.12109 0.12319 0.12412 0.15043 0.15891 0.15992 0.16004 0.16040 0.16136 0.16287 0.16615 0.18175 0.21543 0.21873 0.22185 0.22915 0.23774 0.24964 0.25193 0.25498 0.26304 0.27508 0.28029 0.29855 0.30922 0.31308 0.32019 0.32099 0.32455 0.32512 0.32606 0.32860 0.33086 0.33121 0.33323 0.33330 0.33515 0.33706 0.34370 0.34702 0.34882 0.35055 0.36319 0.36924 0.38958 0.41278 0.42592 0.43187 0.43725 0.45009 0.46009 0.47097 0.49391 0.62316 0.83832 0.99532 RFO step: Lambda=-5.65170939D-08. 1 2 0.00058681 0.00000035 0.00000031 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.37055 2.38376 2.79632 2.81303 1.94279 2.79304 2.81274 1.94379 2.72985 2.73421 2.70317 2.86388 2.97165 2.67558 2.64910 2.91985 2.10183 2.08890 2.92790 2.08707 2.08823 2.09262 2.09179 2.66369 2.67848 2.06948 2.67878 2.05893 2.86323 2.67278 2.06941 2.07063 2.07923 2.08431 2.08488 2.02541 1.96902 1.99222 2.00282 1.92507 1.97326 1.90707 2.20809 2.16802 1.95276 1.94532 2.00733 1.93250 1.83932 1.77697 1.93722 2.23307 2.11288 2.18986 2.20634 1.88685 1.90460 1.96390 1.87944 1.90616 1.92408 1.88550 1.96029 1.88109 1.88811 1.94399 1.91186 1.87569 1.91384 1.90738 1.91287 1.91745 1.92347 1.88859 1.91150 2.25826 2.11324 2.07131 2.09423 2.11752 2.05121 2.10843 2.12354 2.09068 2.13211 2.06037 2.09330 2.09599 2.09388 2.12420 2.07183 2.08713 1.87294 1.94699 1.94780 1.92445 1.92531 1.84722 -0.89321 -3.06766 1.20454 3.04436 0.86992 -1.14107 0.96556 -1.15315 3.05410 -2.98242 1.18205 -0.89388 0.83162 3.01318 -1.36172 -1.42127 0.76030 2.66858 -0.88449 -3.03226 1.22774 1.34420 -0.80357 -2.82675 3.05372 -0.07166 -0.08700 3.07080 0.01721 -3.10350 -3.12524 0.03724 3.12566 -0.02355 -0.01493 3.11905 -2.23403 0.91466 1.86338 -1.27111 -0.08526 3.06343 -0.92577 2.19941 1.23336 -1.92464 -3.03175 0.09343 0.04747 -3.11297 -3.10066 0.02209 3.11358 -0.04496 -0.02028 3.10437 -0.95198 1.15075 -3.06555 1.20145 -2.97901 -0.91212 -3.01268 -0.90996 1.15692 0.93572 -1.16088 3.04288 3.04772 0.95113 -1.12830 -1.16282 3.02378 0.94435 3.11146 -0.02725 -0.00715 3.13732 0.00432 3.14135 -3.12009 0.01694 -0.00887 3.14049 3.12982 -0.00401 0.03123 -2.07841 2.14242 -3.10255 1.07099 -0.99136 0.01038 -3.13905 -3.12666 0.00711 -0.00002 -0.00009 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00007 0.00002 -0.00005 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00002 2.37058 2.38367 2.79636 2.81316 1.94282 2.79323 2.81284 1.94382 2.72966 2.73419 2.70316 2.86392 2.97157 2.67562 2.64905 2.91984 2.10180 2.08891 2.92784 2.08708 2.08824 2.09261 2.09178 2.66363 2.67842 2.06946 2.67874 2.05894 2.86318 2.67274 2.06939 2.07061 2.07923 2.08433 2.08483 2.02535 1.96895 1.99209 2.00272 1.92489 1.97304 1.90706 2.20811 2.16801 1.95283 1.94522 2.00763 1.93234 1.83923 1.77693 1.93717 2.23309 2.11290 2.18974 2.20639 1.88692 1.90459 1.96388 1.87940 1.90620 1.92407 1.88554 1.96034 1.88103 1.88808 1.94400 1.91188 1.87570 1.91385 1.90738 1.91287 1.91748 1.92346 1.88855 1.91149 2.25828 2.11323 2.07127 2.09417 2.11761 2.05119 2.10845 2.12353 2.09063 2.13209 2.06044 2.09332 2.09601 2.09384 2.12422 2.07182 2.08712 1.87295 1.94685 1.94793 1.92432 1.92540 1.84724 -0.89320 -3.06741 1.20471 3.04472 0.87051 -1.14055 0.96560 -1.15314 3.05409 -2.98270 1.18174 -0.89421 0.83155 3.01291 -1.36214 -1.42078 0.76058 2.66871 -0.88445 -3.03222 1.22782 1.34370 -0.80406 -2.82721 3.05342 -0.07206 -0.08727 3.07043 0.01745 -3.10327 -3.12502 0.03745 3.12500 -0.02416 -0.01557 3.11846 -2.23455 0.91418 1.86298 -1.27148 -0.08550 3.06323 -0.92549 2.19980 1.23387 -1.92403 -3.03147 0.09381 0.04748 -3.11294 -3.10068 0.02207 3.11356 -0.04494 -0.02025 3.10443 -0.95208 1.15069 -3.06564 1.20134 -2.97908 -0.91223 -3.01273 -0.90996 1.15689 0.93581 -1.16081 3.04298 3.04778 0.95115 -1.12825 -1.16272 3.02384 0.94444 3.11147 -0.02721 -0.00715 3.13736 0.00428 3.14133 -3.12016 0.01689 -0.00888 3.14050 3.12977 -0.00403 0.03272 -2.07669 2.14412 -3.10111 1.07266 -0.98972 0.01040 -3.13904 -3.12665 0.00709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.004405 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.823572e-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 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 8 15 6 9 19 6 10 20 8 12 15 7 8 12 13 11 21 22 11 23 24 25 26 14 16 27 17 28 18 17 29 30 31 32 33 1.2544 1.2614 1.4798 1.4886 1.0281 1.478 1.4884 1.0286 1.4446 1.4469 1.4305 1.5155 1.5725 1.4159 1.4018 1.5451 1.1122 1.1054 1.5494 1.1044 1.105 1.1074 1.1069 1.4096 1.4174 1.0951 1.4175 1.0895 1.5152 1.4144 1.0951 1.0957 1.1003 1.103 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 9 6 6 10 8 8 12 3 3 3 4 4 7 6 6 12 1 1 5 3 3 3 11 11 21 4 4 4 11 11 23 9 9 9 10 10 25 5 5 7 7 7 16 12 12 17 2 2 5 13 13 17 14 14 16 15 15 15 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 19 19 10 20 20 12 15 15 4 7 8 7 8 8 12 13 13 5 6 6 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 7 14 14 16 27 27 17 28 28 5 18 18 17 29 29 16 30 30 31 32 33 32 33 33 116.0475 112.8165 114.146 114.7529 110.2982 113.0597 109.2671 126.5142 124.2187 111.885 111.4587 115.0114 110.7239 105.385 101.8129 110.9946 127.9452 121.059 125.47 126.414 108.1088 109.1255 112.5234 107.6837 109.2152 110.2417 108.0309 112.3164 107.7785 108.1808 111.3825 109.5413 107.4689 109.6552 109.2846 109.5994 109.862 110.2069 108.2081 109.5206 129.3888 121.08 118.6771 119.9906 121.325 117.5254 120.8044 121.6699 119.7873 122.1609 118.0504 119.9375 120.0916 119.9704 121.7078 118.7069 119.5839 107.3114 111.5543 111.6007 110.2626 110.3119 105.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 19 19 19 6 6 6 19 19 19 10 10 10 20 20 20 6 6 6 20 20 20 12 12 15 15 8 8 15 15 8 8 12 12 3 3 4 4 8 8 3 3 4 4 7 7 6 6 13 13 6 6 12 12 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 7 7 7 7 27 27 12 12 28 28 2 2 2 5 5 5 13 13 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 4 7 8 4 7 8 11 21 22 11 21 22 3 7 8 3 7 8 11 23 24 11 23 24 1 6 1 6 7 14 7 14 2 18 2 18 12 13 12 13 12 13 1 5 1 5 1 5 5 14 5 14 16 27 16 27 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 17 28 17 28 17 29 17 29 16 30 16 30 31 32 33 31 32 33 14 30 14 -51.1773 -175.7637 69.015 174.4292 49.8428 -65.3785 55.3228 -66.0709 174.9871 -170.8799 67.7265 -51.2156 47.6481 172.6425 -78.0208 -81.4326 43.5617 152.8985 -50.6776 -173.7358 70.3444 77.0173 -46.0409 -161.9607 174.9651 -4.106 -4.9847 175.9441 0.9859 -177.8176 -179.0628 2.1337 179.0872 -1.3491 -0.8555 178.7081 -128.0008 52.4061 106.764 -72.8292 -4.8853 175.5216 -53.043 126.017 70.6665 -110.2735 -173.7067 5.3533 2.7197 -178.36 -177.6548 1.2655 178.3949 -2.5761 -1.1617 177.8673 -54.5443 65.9329 -175.6432 68.8381 -170.6847 -52.2609 -172.6141 -52.137 66.2869 53.6125 -66.5133 174.3442 174.6214 54.4956 -64.6469 -66.6245 173.2497 54.1072 178.2736 -1.5613 -0.4096 179.7554 0.2475 179.986 -178.768 0.9704 -0.5082 179.9366 179.3252 -0.23 1.7896 -119.0842 122.7518 -177.7631 61.3632 -56.8008 0.5945 -179.8541 -179.1442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179559 0.000000 3.139853 5.748573 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3.345662 1.446880 2.416390 1.415858 2.357886 4.795997 4.662254 5.357832 0.000000 4.971572 5.293888 3.127426 3.262482 3.667726 2.621955 1.401844 3.777705 4.542591 4.612541 4.909783 2.453126 0.000000 4.900436 2.869189 4.765341 4.582852 2.582391 3.753841 2.460094 3.735857 6.118411 5.977466 6.682450 1.409564 2.866893 0.000000 3.027827 1.261430 4.920034 4.599444 1.430457 3.838911 3.709292 2.567510 5.715932 5.464157 6.333983 2.543122 4.961662 3.147453 0.000000 6.002542 5.292949 4.461932 4.511713 4.241945 3.876786 2.425104 4.757624 5.914014 5.932741 6.321119 2.812756 1.417389 2.473350 5.298456 0.000000 5.960651 4.260628 5.116959 5.032968 3.812897 4.298619 2.795955 4.727687 6.567418 6.493335 7.066778 2.417262 2.451609 1.417550 4.549560 1.414377 0.000000 2.810058 2.433438 5.486429 5.150932 2.525925 4.541901 4.841596 3.007814 5.926215 5.646932 6.509013 3.893566 6.192405 4.652923 1.515154 6.701659 6.043652 0.000000 3.458084 5.727077 1.028080 3.356753 3.642463 2.103918 2.661235 2.876084 2.127184 3.865056 3.398482 3.527762 3.236272 4.634873 4.889547 4.402949 4.973103 5.516544 0.000000 4.072627 6.077569 2.848933 1.028610 3.989918 2.073006 2.565206 3.302332 3.468391 2.114912 2.913652 3.646646 2.909342 4.692054 5.300678 4.128347 4.858639 6.016565 3.732213 0.000000 2.585204 6.520766 2.172886 3.369612 4.357923 2.879460 4.277336 2.985022 1.112239 2.835807 2.180751 4.953397 5.213411 6.321363 5.355834 6.523584 6.979525 5.308300 2.580338 4.130728 0.000000 4.187361 7.669885 2.106537 3.911628 5.431525 3.433309 4.577601 4.193909 1.105400 3.493174 2.188871 5.599647 5.065247 6.847043 6.624833 6.408264 7.170400 6.847988 2.406484 4.292946 1.794464 0.000000 4.119564 7.259994 3.861324 2.106912 5.160922 3.418997 4.560556 4.049446 3.502025 1.104428 2.206376 5.409118 5.196967 6.638965 6.239407 6.461215 7.070244 6.411446 4.878567 2.363557 3.856820 4.353739 0.000000 2.500980 6.192096 3.306754 2.112574 4.112446 2.822852 4.217241 2.823792 2.818988 1.105045 2.183361 4.775291 5.243151 6.136460 5.032700 6.505346 6.866785 4.944782 4.178971 2.981238 2.674755 3.847701 1.781463 0.000000 4.697553 8.036908 2.761276 2.835794 5.716251 3.344172 4.462275 4.497388 2.178029 2.189220 1.107365 5.688234 4.743155 6.908641 7.025839 6.142136 7.073404 7.371766 3.666183 2.827108 3.089732 2.469127 2.513785 3.097011 0.000000 4.244376 8.211221 3.430764 3.472248 5.947183 3.948420 5.370450 4.540281 2.181770 2.193320 1.106928 6.340104 6.014925 7.696400 7.051457 7.425764 8.144829 7.019704 4.263837 3.907863 2.461614 2.564764 2.582867 2.488240 1.793760 0.000000 5.398227 6.312310 3.004702 3.314878 4.503855 2.892075 2.167765 4.312645 4.284384 4.473629 4.522746 3.442499 1.095119 3.961699 5.870640 2.195960 3.452539 6.992550 3.227796 2.763355 5.137528 4.652847 4.979564 5.275684 4.134331 5.615743 0.000000 5.289860 2.233640 5.645840 5.405685 2.891580 4.593977 3.449251 4.253606 6.932029 6.744368 7.530697 2.178746 3.956399 1.089539 2.929224 3.465287 2.195067 4.421139 5.469285 5.609275 7.002462 7.692360 7.405167 6.765288 7.847179 8.498704 5.051119 0.000000 7.032180 6.318899 5.212404 5.321610 5.335760 4.791604 3.421424 5.797484 6.635903 6.698869 6.984401 3.907736 2.182810 3.459356 6.382828 1.095085 2.178795 7.795087 5.139781 4.786220 7.345813 7.017728 7.146939 7.371938 6.653945 8.089073 2.535869 4.364435 0.000000 6.972156 4.743454 6.189616 6.093553 4.730913 5.393125 3.891668 5.756923 7.649614 7.564309 8.153511 3.409436 3.441994 2.168457 5.265049 2.175159 1.095728 6.779895 5.993866 5.875176 8.057050 8.223202 8.103431 7.932461 8.128784 9.235046 4.357989 2.516124 2.502400 0.000000 3.897261 2.514294 6.555285 6.181377 3.416680 5.591350 5.753729 4.083480 7.018649 6.702081 7.602186 4.660417 7.055683 5.176725 2.120954 7.414221 6.593926 1.100279 6.533919 7.013851 6.377076 7.924402 7.419147 5.976473 8.465493 8.092998 7.920396 4.722809 8.494548 7.201997 0.000000 2.527465 3.158358 5.210578 5.309732 2.851065 4.539636 5.018500 2.993465 5.507089 5.644519 6.271872 4.239018 6.380574 5.121219 2.177186 7.003547 6.461759 1.102967 5.134776 6.233501 4.764182 6.331719 6.517563 4.904099 7.188806 6.705285 7.096066 4.994520 8.088124 7.250403 1.807686 0.000000 2.550701 3.178091 5.472135 4.751469 2.820734 4.448181 4.965757 2.949759 5.739080 5.074020 6.081594 4.205149 6.340899 5.110420 2.177996 6.980351 6.449953 1.103270 5.698863 5.654661 5.110606 6.736249 5.724185 4.273526 6.982010 6.508065 7.055854 5.000562 8.069385 7.248886 1.808477 1.760098 0.000000 0.5846423 0.4011308 0.2632819 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8854 LenP2D= 29372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.643043432935 -817.440923659655 0.202119773279 -817.924419136041 -0.483495476386 -818.014689606358 -0.090270470318 -818.030966561819 -0.016276955461 -818.034426777419 -0.003460215599 -818.034553012111 -0.000126234693 -818.034571516324 -0.000018504213 -818.034573747316 -0.000002230991 -818.034520502708 0.000053244607 -818.034520805245 -0.000000302537 -818.034520768610 0.000000036635 -818.034521011170 -0.000000242560 -818.034521031877 -0.000000020708 -818.034521032533 -0.000000000655 -818.034521032662 -0.000000000130 -818.034521032666 -0.000000000004 -818.034521032661 0.000000000005 -818.034521033 18 8.146922901628e+02 -4.623201703879e+03 1.632707566138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06406279e+00 -5.87251400e-01 -3.41691849e-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 30 31 32 33 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045560780 0.062945000 -0.005152739 -0.070997146 -0.009144189 0.001418435 0.009651002 0.003960208 0.003958733 0.003601654 0.000486529 -0.007139259 0.000622063 -0.008919779 0.002547854 -0.010486857 0.003502447 0.002834880 -0.000864442 0.019712118 0.002416857 -0.041043203 -0.062589218 0.004593826 0.002924323 -0.001668788 -0.008440503 -0.000434653 0.009310231 0.010137662 0.004917048 -0.001715999 -0.001794047 0.013939186 0.008199902 -0.000877065 0.005985555 -0.006977483 -0.000485530 -0.016623454 0.005312195 0.000674232 0.065071327 -0.000562251 -0.003219005 0.002366865 -0.012226412 0.000013789 -0.009559493 -0.002166816 0.000451548 0.006385704 0.021485784 0.000138656 -0.003929684 -0.002756289 -0.003145671 -0.002096307 -0.002950453 0.001012221 0.000751437 -0.001482590 0.001200717 -0.001577427 0.001139033 0.002926947 -0.002148534 -0.000026481 -0.002308025 0.001956726 -0.007036158 -0.000780802 -0.002202276 -0.001125188 -0.000218928 -0.000027181 0.002635033 -0.000312065 0.003289905 -0.001867420 -0.000733122 0.002716100 -0.001929452 -0.000365201 -0.000853606 -0.004791127 -0.000168456 -0.002744337 -0.001465851 -0.000032284 -0.004301295 -0.003465031 0.000178638 -0.000444363 -0.001984883 0.000599855 0.000594585 -0.001836624 0.000067848 0.070997146 0.015507113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.045627917170 -818.045636247314 -0.000008330143 -818.045636146870 0.000000100443 -818.045636299150 -0.000000152280 -818.045636311560 -0.000000012410 -818.045636315036 -0.000000003476 -818.045636315189 -0.000000000153 -818.045636315221 -0.000000000032 -818.045636315241 -0.000000000019 -818.045636315 9 8.141198816975e+02 -4.606625884857e+03 1.624778545456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 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 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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 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 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 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85914 0.97433 0.86191 1.24006 1.13124 1.00882 0.36913 0.26463 0.37084 1.13252 0.85918 0.97413 0.86684 1.04922 1.33200 0.99450 0.22492 0.43618 0.37621 1.15935 0.83096 0.82762 0.78469 0.93103 1.18308 0.93233 0.09988 0.45588 0.11581 1.15935 0.83095 0.83097 0.76390 0.99658 1.00833 1.03895 0.21440 0.19500 0.24641 1.15927 0.83089 0.82860 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0.08477 -0.00801 0.24420 1.17418 0.81428 0.72714 0.72002 0.95446 0.85368 0.93758 0.19403 0.15532 0.22257 0.50243 0.22913 0.50110 0.22042 0.51118 0.25730 0.51657 0.26670 0.51643 0.25468 0.51215 0.23551 0.51240 0.28274 0.51198 0.29129 0.51344 0.21901 0.50618 0.18178 0.51544 0.25377 0.51502 0.25384 0.50624 0.24583 0.50134 0.23981 0.50169 0.23918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212602 -0.245710 -0.320617 -0.284818 -0.268194 -0.060192 0.283504 0.164463 -0.417551 -0.468414 -0.345225 0.204684 -0.406716 -0.311316 0.216956 -0.246367 -0.214067 -0.753254 0.268437 0.278482 0.231526 0.216732 0.228891 0.252347 0.204868 0.196737 0.267548 0.312030 0.230785 0.231137 0.247938 0.258845 0.259136 0.00000 1.07280733e+00 -8.68925781e-01 -3.43043880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7268 -2.2086 -0.8719 3.6157 -105.4986 -99.4262 -104.5116 3.0682 1.2988 -0.8581 -2.3531 3.7193 -1.3662 3.0682 1.2988 -0.8581 32.3115 -21.1067 -6.1579 -24.3276 -37.4944 4.5368 7.2190 4.3133 7.5140 -1.1685 -3105.9905 -1934.4783 -373.5561 153.5944 48.5497 -11.0680 -23.1142 24.4234 -32.4162 -882.5548 -577.7333 -431.3794 -24.3300 26.3368 -22.0810 0 -818.0456363 3.365E-9 2.55E-5 -1.7494681,2.7651804,-1.0157123,2.2811173,0.9656624,-0.6379792 C01 [X(C13H15N3O2)] 1.0728073 -0.8689258 -0.3430439 @ -0.000030108 -0.000009670 0.000008620 0.000084766 0.000016703 -0.000025300 -0.000020811 -0.000036943 -0.000014074 -0.000035362 -0.000004243 0.000053440 0.000049689 0.000085337 0.000005466 0.000028021 0.000089499 0.000005104 0.000021300 -0.000054851 -0.000010761 -0.000057409 -0.000051269 -0.000021637 0.000013196 0.000018174 0.000008152 0.000018669 -0.000006315 -0.000028303 -0.000011658 0.000005456 0.000011070 -0.000066726 -0.000042835 0.000002565 -0.000025477 -0.000002109 -0.000000735 0.000036771 -0.000002514 -0.000001344 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AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000276387 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17511.inp" -scrdir="/scratch/" chk=000276387-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 000276387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.008117 0.002369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.055752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.6818531127 210 492 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276909 0.000000 3.138434 5.848072 0.000000 3.072079 5.517002 2.450434 0.000000 2.400728 2.330283 3.585567 3.331310 0.000000 2.527540 4.746383 1.479750 1.478011 2.443725 0.000000 3.619389 4.248121 2.475318 2.463031 2.338196 1.515500 0.000000 1.254442 3.687162 2.574912 2.427058 1.444574 1.572529 2.396943 0.000000 3.207807 6.800243 1.488594 2.928395 4.519542 2.517956 3.842499 3.206981 0.000000 3.168207 6.537663 2.872125 1.488437 4.333444 2.498441 3.820074 3.101222 2.529513 0.000000 3.762338 7.431193 2.471937 2.523370 5.121446 2.946885 4.310830 3.780250 1.545119 1.549378 0.000000 3.565309 2.872618 3.529901 3.345662 1.446880 2.416390 1.415858 2.357886 4.795998 4.662254 5.357831 0.000000 4.971572 5.293888 3.127426 3.262482 3.667726 2.621955 1.401844 3.777705 4.542592 4.612541 4.909783 2.453127 0.000000 4.900436 2.869188 4.765341 4.582852 2.582391 3.753841 2.460095 3.735856 6.118411 5.977466 6.682449 1.409564 2.866893 0.000000 3.027827 1.261430 4.920034 4.599443 1.430456 3.838910 3.709291 2.567510 5.715932 5.464156 6.333982 2.543122 4.961662 3.147452 0.000000 6.002542 5.292948 4.461932 4.511713 4.241944 3.876786 2.425104 4.757624 5.914014 5.932740 6.321118 2.812756 1.417389 2.473350 5.298455 0.000000 5.960651 4.260628 5.116959 5.032968 3.812897 4.298619 2.795955 4.727687 6.567418 6.493334 7.066777 2.417262 2.451609 1.417550 4.549560 1.414376 0.000000 2.810058 2.433438 5.486428 5.150932 2.525924 4.541901 4.841596 3.007814 5.926214 5.646931 6.509012 3.893566 6.192405 4.652923 1.515155 6.701659 6.043652 0.000000 3.458085 5.727077 1.028080 3.356753 3.642463 2.103919 2.661235 2.876084 2.127185 3.865057 3.398481 3.527763 3.236272 4.634874 4.889547 4.402949 4.973102 5.516544 0.000000 4.072627 6.077568 2.848932 1.028610 3.989918 2.073006 2.565205 3.302331 3.468391 2.114912 2.913652 3.646645 2.909342 4.692054 5.300677 4.128347 4.858638 6.016564 3.732213 0.000000 2.585204 6.520766 2.172886 3.369612 4.357923 2.879461 4.277336 2.985023 1.112239 2.835808 2.180751 4.953398 5.213412 6.321363 5.355834 6.523584 6.979526 5.308300 2.580339 4.130729 0.000000 4.187362 7.669885 2.106537 3.911628 5.431526 3.433309 4.577601 4.193910 1.105400 3.493175 2.188871 5.599647 5.065247 6.847044 6.624833 6.408264 7.170399 6.847988 2.406484 4.292947 1.794464 0.000000 4.119564 7.259994 3.861323 2.106911 5.160922 3.418997 4.560555 4.049445 3.502025 1.104428 2.206376 5.409118 5.196966 6.638965 6.239406 6.461214 7.070243 6.411446 4.878567 2.363557 3.856820 4.353739 0.000000 2.500980 6.192095 3.306753 2.112574 4.112445 2.822852 4.217240 2.823792 2.818988 1.105045 2.183360 4.775291 5.243151 6.136460 5.032699 6.505345 6.866785 4.944781 4.178971 2.981238 2.674755 3.847702 1.781463 0.000000 4.697553 8.036908 2.761276 2.835794 5.716251 3.344172 4.462274 4.497389 2.178029 2.189221 1.107365 5.688235 4.743155 6.908641 7.025839 6.142135 7.073404 7.371766 3.666184 2.827108 3.089732 2.469127 2.513784 3.097011 0.000000 4.244375 8.211221 3.430764 3.472248 5.947183 3.948420 5.370450 4.540281 2.181769 2.193320 1.106928 6.340104 6.014925 7.696399 7.051457 7.425763 8.144829 7.019704 4.263837 3.907863 2.461613 2.564764 2.582868 2.488240 1.793761 0.000000 5.398227 6.312309 3.004702 3.314877 4.503855 2.892074 2.167764 4.312644 4.284385 4.473628 4.522746 3.442499 1.095119 3.961699 5.870639 2.195960 3.452538 6.992550 3.227796 2.763354 5.137528 4.652847 4.979563 5.275684 4.134331 5.615743 0.000000 5.289860 2.233640 5.645840 5.405685 2.891580 4.593976 3.449251 4.253606 6.932030 6.744368 7.530696 2.178745 3.956399 1.089538 2.929224 3.465286 2.195067 4.421139 5.469285 5.609274 7.002463 7.692360 7.405166 6.765288 7.847179 8.498703 5.051118 0.000000 7.032180 6.318899 5.212404 5.321610 5.335760 4.791604 3.421424 5.797484 6.635904 6.698869 6.984401 3.907736 2.182810 3.459356 6.382828 1.095086 2.178795 7.795087 5.139781 4.786219 7.345813 7.017729 7.146939 7.371938 6.653945 8.089073 2.535869 4.364435 0.000000 6.972156 4.743453 6.189615 6.093553 4.730912 5.393124 3.891668 5.756922 7.649614 7.564308 8.153510 3.409435 3.441994 2.168457 5.265049 2.175159 1.095727 6.779895 5.993865 5.875175 8.057050 8.223202 8.103430 7.932460 8.128784 9.235046 4.357989 2.516123 2.502400 0.000000 3.897261 2.514295 6.555285 6.181377 3.416680 5.591350 5.753730 4.083480 7.018650 6.702081 7.602186 4.660417 7.055684 5.176724 2.120955 7.414221 6.593926 1.100280 6.533920 7.013851 6.377077 7.924402 7.419147 5.976473 8.465493 8.092998 7.920396 4.722810 8.494548 7.201997 0.000000 2.527466 3.158358 5.210578 5.309732 2.851065 4.539636 5.018500 2.993465 5.507089 5.644519 6.271872 4.239018 6.380574 5.121218 2.177186 7.003546 6.461758 1.102966 5.134776 6.233500 4.764182 6.331719 6.517563 4.904099 7.188806 6.705285 7.096066 4.994520 8.088124 7.250402 1.807686 0.000000 2.550701 3.178092 5.472135 4.751469 2.820735 4.448181 4.965757 2.949759 5.739080 5.074020 6.081594 4.205150 6.340900 5.110420 2.177997 6.980351 6.449954 1.103271 5.698863 5.654661 5.110606 6.736249 5.724185 4.273526 6.982011 6.508064 7.055853 5.000563 8.069386 7.248886 1.808477 1.760099 0.000000 C13H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,11,13,14,9,10,15,7,12,8,6,3,4,5,2,1/E:(7,8)(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33O1O1NNNCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s5s6;s3;s4;s9s10;s5s7;s7;s12;s2s5;s13;s14s16;s15;s3;s4;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5846424 0.4011308 0.2632820 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= 49251 LenC2= 8854 LenP2D= 29372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.645518288447 -817.323755302075 0.321762986372 -817.917804515303 -0.594049213228 -818.029243732381 -0.111439217078 -818.041657530815 -0.012413798434 -818.045398285637 -0.003740754822 -818.045673704782 -0.000275419146 -818.045708603039 -0.000034898257 -818.045715098396 -0.000006495357 -818.045667395973 0.000047702423 -818.045667145022 0.000000250951 -818.045667725004 -0.000000579981 -818.045667859675 -0.000000134672 -818.045667907616 -0.000000047940 -818.045667911229 -0.000000003613 -818.045667911301 -0.000000000072 -818.045667911341 -0.000000000040 -818.045667911324 0.000000000017 -818.045667911 18 8.141196680634e+02 -4.606625656917e+03 1.624778467829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139730. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.80D+02 1.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.74D+02 2.54D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 3.72D-01 5.30D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 2.66D-04 1.37D-03. 74 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.49D-08 1.79D-05. 10 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 3.15D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.18D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.887 5.974 189.082 1.632 0.148 100.733 383.281 12.149 354.841 8.915 1.925 168.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394S 2018-03-26T09:54:27.000+02:00 -18.76940 -18.75652 -14.06846 -13.99720 -13.99719 -10.02339 -10.02235 -9.98888 -9.96164 -9.92470 -9.92350 -9.92288 -9.91913 -9.91655 -9.91510 -9.91274 -9.89873 -9.89696 -0.98588 -0.96529 -0.89290 -0.86739 -0.79647 -0.78448 -0.73098 -0.69975 -0.68303 -0.66458 -0.63978 -0.60100 -0.58547 -0.55976 -0.54636 -0.52633 -0.50207 -0.47607 -0.45311 -0.44542 -0.43779 -0.42396 -0.41727 -0.41631 -0.40859 -0.40184 -0.39311 -0.38007 -0.37444 -0.36505 -0.36360 -0.35673 -0.35407 -0.34086 -0.33679 -0.32697 -0.32222 -0.31108 -0.30308 -0.29848 -0.27817 -0.24409 -0.23757 -0.22034 -0.21358 -0.18841 -0.18080 -0.08185 -0.05989 -0.04811 -0.00208 0.05603 0.07507 0.07960 0.08806 0.09424 0.10886 0.10935 0.11602 0.12051 0.12362 0.13036 0.13794 0.14211 0.14930 0.15774 0.16043 0.16742 0.17262 0.17438 0.17700 0.18142 0.19444 0.19713 0.20331 0.21367 0.21974 0.22504 0.23238 0.23482 0.25335 0.26296 0.26650 0.26811 0.27052 0.27866 0.28924 0.29171 0.29452 0.30010 0.31420 0.32177 0.32950 0.33492 0.34183 0.35239 0.36022 0.36373 0.36705 0.37805 0.38221 0.38916 0.39251 0.39958 0.40659 0.41518 0.42644 0.43365 0.43586 0.45213 0.46581 0.46986 0.48169 0.49030 0.49322 0.50729 0.52183 0.54011 0.54113 0.56283 0.58806 0.60304 0.60723 0.62100 0.62140 0.64640 0.66932 0.67829 0.69223 0.70851 0.75221 0.77699 0.77903 0.78727 0.79679 0.81957 0.82539 0.85423 0.87164 0.89369 0.90351 0.92043 0.93019 0.94266 0.94968 0.97645 0.99223 1.00112 1.01382 1.03149 1.06161 1.07248 1.07504 1.08272 1.11350 1.11754 1.12329 1.13334 1.15044 1.17779 1.18335 1.21999 1.23830 1.26905 1.30411 1.33480 1.34484 1.42303 1.43876 1.46522 1.53933 1.56690 1.65045 1.73853 22.31322 22.40327 22.47689 22.51144 22.54853 22.58167 22.59328 22.62215 22.65572 22.66980 22.68695 22.73030 22.78680 31.48603 31.52385 31.54838 41.53056 41.55832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212592 -0.245721 -0.320569 -0.284733 -0.268348 -0.060498 0.283396 0.164704 -0.417526 -0.468403 -0.345275 0.204841 -0.406722 -0.311383 0.217004 -0.246365 -0.214059 -0.753262 0.268441 0.278490 0.231529 0.216735 0.228889 0.252363 0.204884 0.196742 0.267551 0.312044 0.230792 0.231134 0.247933 0.258840 0.259145 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 O O N N N C C C C C C C C C C C C C -0.212592 -0.245721 -0.052127 -0.006243 -0.268348 -0.060498 0.283396 0.164704 0.030738 0.012849 0.056351 0.204841 -0.139171 0.000661 0.217004 -0.015573 0.017075 0.012656 0.00000 -1.10703985e+00 8.46296584e-01 -2.85731962e-01 2.04886653e+02 5.97447113e+00 1.89082113e+02 1.63231668e+00 1.47765485e-01 1.00732582e+02 -16.9203 -7.4954 -0.0007 -0.0005 -0.0004 6.8704 39.5900 58.3556 84.4703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5413 58.3270 84.4075 99.0094 119.8013 159.7202 181.8523 199.4908 238.2168 252.6846 273.4533 300.3000 338.5709 341.4451 343.4209 377.9870 411.4597 427.6709 480.9007 487.8551 513.4820 537.6518 556.8055 575.1221 588.9544 604.5270 671.5024 683.9153 693.8453 720.5296 758.6578 773.8134 823.2082 846.4701 888.2614 892.6718 899.1903 901.8694 939.0347 961.9944 982.2877 997.3014 1007.0449 1018.1426 1030.1460 1037.9408 1072.7055 1084.0473 1104.2284 1119.3849 1129.5513 1141.9817 1168.9515 1198.1047 1204.8741 1231.5253 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