Gaussian 09 GINC-KIMIK2070 CBGUSER 000234505 EM64L-G09RevD.01 18-Dec-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 230.16129999999987 0 1 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8942.inp" -scrdir="/scratch/" chk=000234505.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 000234505 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 17 18 7 14 8 9 13 7 16 17 15 17 13 18 16 18 10 19 9 20 21 22 23 11 24 25 12 26 27 14 28 29 15 30 31 16 32 33 1.4465 1.4469 1.4887 1.4888 1.411 1.4792 1.3991 1.4338 1.4064 1.3371 1.3668 1.3771 1.3718 1.3566 1.5361 1.1192 1.5196 1.0957 1.0933 1.0931 1.0964 1.5326 1.1084 1.1078 1.5335 1.1072 1.1078 1.5286 1.1061 1.1087 1.4236 1.1042 1.1062 1.4454 1.0846 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 7 8 9 7 7 16 15 13 16 1 1 1 3 3 10 2 2 9 9 20 2 2 8 8 22 7 7 7 11 11 24 10 10 10 12 12 26 11 11 11 14 14 28 2 2 5 1 1 1 12 12 30 4 4 13 3 3 6 3 3 4 5 5 6 1 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 13 13 16 17 17 17 18 18 3 10 19 10 19 19 20 21 20 21 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 5 15 15 12 30 31 30 31 31 13 16 16 6 15 15 4 32 32 6 33 33 113.6393 123.3056 122.7528 126.1992 127.4987 106.2671 106.0331 119.1462 113.4378 101.8211 111.2366 109.1822 111.4504 109.7159 112.8677 114.9923 120.4467 120.6445 120.8247 111.3994 120.6109 114.8269 121.0153 120.7656 111.1885 109.6777 110.3977 109.8662 109.9745 110.9135 105.959 110.3744 109.806 110.2822 110.1428 110.3357 105.8053 110.5059 110.6076 109.7076 110.1525 109.6983 106.0718 118.6416 121.831 119.0943 111.3949 108.3343 101.2308 112.4149 112.8805 109.9598 133.6262 109.7957 116.578 129.7421 105.7025 124.5268 112.1982 120.6799 127.1139 127.1107 115.7105 117.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 7 13 13 13 13 8 8 9 9 16 16 16 17 17 17 7 7 17 17 7 7 16 16 17 17 15 15 18 18 13 13 18 18 16 16 1 1 1 3 3 3 19 19 19 20 20 21 21 7 7 7 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 2 2 5 5 4 4 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 14 14 14 8 8 9 9 13 13 13 13 7 7 7 7 7 7 16 16 16 16 17 17 17 17 15 15 17 17 13 13 18 18 16 16 18 18 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 10 19 12 30 31 20 21 22 23 5 15 5 15 1 10 19 1 10 19 6 15 6 15 4 32 4 32 13 16 3 32 2 15 6 33 3 15 5 33 11 24 25 11 24 25 11 24 25 22 23 22 23 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 4 16 4 16 3 6 3 6 -176.872 -58.0446 67.1684 57.182 -66.9615 177.4162 135.5681 -2.2443 2.9385 -134.491 -52.7241 134.9 -127.7158 59.9083 -144.704 96.6209 -29.1347 32.8436 -85.8315 148.4129 -3.54 178.3688 178.4867 0.3954 -178.5625 0.4755 -0.6239 178.4141 179.5388 -0.2987 0.5661 -178.3964 -168.8882 3.7002 -1.8271 178.6132 -177.7397 0.0297 -0.0979 179.4562 55.8786 -65.4561 178.0396 168.7601 47.4254 -69.0789 -67.247 171.4183 54.914 -147.8049 0.2675 0.122 148.1944 -54.4703 -176.0841 67.702 67.1187 -54.4951 -170.709 -176.0046 62.3816 -53.8323 54.0242 176.2737 -67.0555 175.4384 -62.3121 54.3587 -68.1166 54.133 170.8038 -54.4299 67.377 -167.5327 -176.946 -55.1391 69.9511 66.6553 -171.5378 -46.4476 -11.1535 168.6755 176.504 -3.667 -0.0761 -178.2947 -179.9446 1.8369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8438 LenP2D= 27693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00554 0.00600 0.00811 0.00946 0.01163 0.01487 0.01675 0.01698 0.01716 0.01981 0.02036 0.02153 0.02576 0.02621 0.02873 0.03310 0.03577 0.03942 0.04080 0.04583 0.04625 0.04755 0.04978 0.05085 0.05180 0.05283 0.05593 0.05767 0.06198 0.07459 0.07781 0.07867 0.07971 0.08510 0.09014 0.10521 0.10893 0.11390 0.11783 0.12179 0.12232 0.14342 0.15470 0.15978 0.16110 0.17053 0.17762 0.19903 0.21685 0.23183 0.23856 0.24210 0.24751 0.25005 0.25080 0.25465 0.26859 0.27700 0.28359 0.28636 0.29268 0.30405 0.31707 0.32113 0.32715 0.32781 0.32836 0.32862 0.32919 0.33020 0.33030 0.33245 0.33430 0.34001 0.34136 0.34432 0.34461 0.34542 0.35084 0.35491 0.37186 0.37822 0.39434 0.40556 0.42182 0.42987 0.45968 0.47608 0.48605 0.51190 0.51773 0.55321 RFO step: Lambda=-2.11442118D-08. 1 2 0.00059103 0.00000020 0.00000044 0.00000042 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 R36 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 A64 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 2.78028 2.79743 2.78824 2.79325 2.61131 2.76240 2.64321 2.65383 2.66640 2.54284 2.60070 2.58490 2.57456 2.58491 2.91702 2.10077 2.91230 2.06800 2.07178 2.07161 2.06735 2.92490 2.09222 2.08925 2.92365 2.08813 2.09676 2.90986 2.09189 2.09189 2.69634 2.10246 2.08219 2.69561 2.05322 2.06762 1.93914 2.23569 2.24622 2.19069 2.23366 1.85876 1.81787 2.07005 1.94851 1.84753 1.93600 1.92647 1.97193 1.85956 1.91985 2.02257 2.04435 2.08760 2.06421 2.01310 2.05106 2.02147 2.06094 2.09206 2.01042 1.91572 1.89913 1.90350 1.92117 1.93986 1.88372 1.92637 1.92137 1.90852 1.93240 1.91023 1.86380 1.92031 1.93432 1.91733 1.90810 1.90538 1.87771 2.07031 2.13373 2.07737 1.94557 1.90277 1.82392 1.92517 1.96148 1.90159 2.32697 1.93317 2.02304 2.23192 1.83839 2.21274 1.97658 2.12339 2.18254 2.23429 2.02073 2.02815 3.08474 -1.05345 1.07906 1.04151 -1.08792 -3.11881 2.27323 -0.19743 0.19058 -2.28323 -0.81738 2.38895 -2.27438 0.93196 -2.29389 1.86726 -0.24284 0.83284 -1.28919 2.88389 -0.02649 3.13194 3.12732 0.00257 -3.13064 -0.02663 -0.00167 3.10234 3.13989 0.00173 -0.00003 -3.10255 -3.05148 0.02750 -0.01197 3.13549 -3.12265 -0.00133 -0.00157 3.13414 1.00880 -1.09452 3.13785 3.08013 0.97682 -1.07400 -1.12756 3.05231 1.00149 -2.60648 0.00484 0.00873 2.62005 -0.95273 -3.09113 1.14959 1.13718 -1.00122 -3.04368 -3.05994 1.08483 -0.95763 0.93885 3.05128 -1.15926 3.07078 -1.09997 0.97267 -1.16244 0.94999 3.02264 -0.97925 1.13718 -3.02024 -3.10733 -0.99090 1.13487 1.12606 -3.04069 -0.91492 -0.09063 3.04740 3.11596 -0.02920 -0.00273 -3.12773 -3.14155 0.01663 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00007 -0.00006 -0.00001 0.00004 0.00002 0.00001 -0.00005 -0.00001 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-0.00028 -0.00001 0.00012 0.00068 0.00092 0.00035 0.00059 0.00048 0.00050 0.00046 0.00068 0.00071 0.00067 0.00016 0.00016 -0.00001 -0.00001 -0.00011 -0.00020 0.00006 -0.00002 0.00003 0.00008 -0.00009 0.00000 0.00021 -0.00003 0.00001 0.00006 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00001 -0.00005 -0.00003 -0.00013 -0.00016 -0.00014 -0.00009 -0.00005 0.00003 0.00008 0.00012 0.00008 0.00018 0.00014 0.00010 0.00020 0.00004 0.00000 0.00010 -0.00011 0.00007 -0.00006 -0.00008 0.00009 -0.00004 -0.00014 0.00003 -0.00010 0.00009 0.00006 0.00013 0.00005 0.00001 0.00008 0.00011 0.00007 0.00014 -0.00016 -0.00022 0.00008 0.00002 -0.00005 -0.00005 0.00000 0.00000 2.78032 2.79750 2.78811 2.79319 2.61133 2.76242 2.64321 2.65386 2.66635 2.54281 2.60070 2.58485 2.57452 2.58493 2.91694 2.10076 2.91231 2.06801 2.07178 2.07163 2.06736 2.92487 2.09222 2.08927 2.92366 2.08814 2.09677 2.90978 2.09190 2.09190 2.69630 2.10244 2.08219 2.69566 2.05323 2.06761 1.93918 2.23574 2.24653 2.19057 2.23375 1.85880 1.81794 2.07008 1.94853 1.84759 1.93596 1.92649 1.97190 1.85942 1.91998 2.02256 2.04433 2.08769 2.06431 2.01299 2.05107 2.02151 2.06100 2.09215 2.01031 1.91569 1.89914 1.90361 1.92120 1.93980 1.88365 1.92648 1.92134 1.90849 1.93239 1.91023 1.86376 1.92035 1.93426 1.91735 1.90825 1.90531 1.87763 2.07029 2.13373 2.07737 1.94547 1.90275 1.82392 1.92525 1.96152 1.90158 2.32699 1.93316 2.02303 2.23197 1.83835 2.21274 1.97652 2.12342 2.18257 2.23426 2.02080 2.02811 3.08461 -1.05360 1.07906 1.04159 -1.08786 -3.11873 2.27271 -0.19771 0.19057 -2.28311 -0.81671 2.38987 -2.27402 0.93255 -2.29341 1.86777 -0.24238 0.83352 -1.28848 2.88455 -0.02633 3.13210 3.12732 0.00256 -3.13075 -0.02683 -0.00160 3.10232 3.13992 0.00181 -0.00012 -3.10255 -3.05127 0.02748 -0.01196 3.13555 -3.12266 -0.00134 -0.00156 3.13409 1.00876 -1.09459 3.13779 3.08012 0.97677 -1.07403 -1.12769 3.05214 1.00135 -2.60657 0.00480 0.00876 2.62013 -0.95261 -3.09105 1.14977 1.13733 -1.00112 -3.04349 -3.05990 1.08483 -0.95753 0.93875 3.05135 -1.15932 3.07070 -1.09988 0.97264 -1.16258 0.95002 3.02254 -0.97916 1.13724 -3.02011 -3.10728 -0.99088 1.13496 1.12617 -3.04062 -0.91478 -0.09079 3.04718 3.11604 -0.02917 -0.00278 -3.12778 -3.14155 0.01663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.002395 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.275779e-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 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 17 18 7 14 8 9 13 7 16 17 15 17 13 18 16 18 10 19 9 20 21 22 23 11 24 25 12 26 27 14 28 29 15 30 31 16 32 33 1.4713 1.4803 1.4755 1.4781 1.3818 1.4618 1.3987 1.4043 1.411 1.3456 1.3762 1.3679 1.3624 1.3679 1.5436 1.1117 1.5411 1.0943 1.0963 1.0962 1.094 1.5478 1.1072 1.1056 1.5471 1.105 1.1096 1.5398 1.107 1.107 1.4268 1.1126 1.1018 1.4265 1.0865 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 7 8 9 7 7 16 15 13 16 1 1 1 3 3 10 2 2 9 9 20 2 2 8 8 22 7 7 7 11 11 24 10 10 10 12 12 26 11 11 11 14 14 28 2 2 5 1 1 1 12 12 30 4 4 13 3 3 6 3 3 4 5 5 6 1 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 13 13 16 17 17 17 18 18 3 10 19 10 19 19 20 21 20 21 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 5 15 15 12 30 31 30 31 31 13 16 16 6 15 15 4 32 32 6 33 33 111.1043 128.0957 128.6988 125.5172 127.9795 106.4991 104.1565 118.6051 111.6415 105.8559 110.9246 110.3783 112.9832 106.545 109.9995 115.8845 117.1326 119.6108 118.2702 115.3423 117.5173 115.8215 118.083 119.8664 115.1886 109.7626 108.8122 109.0627 110.0747 111.1456 107.929 110.3727 110.0866 109.35 110.7183 109.4482 106.788 110.0257 110.8285 109.8547 109.3264 109.1704 107.585 118.6198 122.2536 119.0246 111.4732 109.0205 104.503 110.3041 112.3846 108.9533 133.3255 110.7627 115.9116 127.8796 105.3319 126.7808 113.2496 121.6611 125.0506 128.0154 115.7793 116.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 7 13 13 13 13 8 8 9 9 16 16 16 17 17 17 7 7 17 17 7 7 16 16 17 17 15 15 18 18 13 13 18 18 16 16 1 1 1 3 3 3 19 19 19 20 20 21 21 7 7 7 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 2 2 5 5 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 7 7 7 14 14 14 8 8 9 9 13 13 13 13 7 7 7 7 7 7 16 16 16 16 17 17 17 17 15 15 17 17 13 13 18 18 16 16 18 18 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 3 10 19 12 30 31 20 21 22 23 5 15 5 15 1 10 19 1 10 19 6 15 6 15 4 32 4 32 13 16 3 32 2 15 6 33 3 15 5 33 11 24 25 11 24 25 11 24 25 22 23 22 23 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 4 16 4 16 3 6 3 176.7423 -60.3585 61.8255 59.6741 -62.333 -178.6946 130.2465 -11.3119 10.9194 -130.8194 -46.8326 136.8769 -130.3122 53.3974 -131.4301 106.9864 -13.9138 47.7182 -73.8653 165.2345 -1.5177 179.447 179.1825 0.1472 -179.3726 -1.5258 -0.0956 177.7512 179.9024 0.0989 -0.0017 -177.7629 -174.8367 1.5757 -0.6859 179.6502 -178.9147 -0.0763 -0.0899 179.5727 57.7997 -62.7114 179.7854 176.4785 55.9674 -61.5358 -64.6046 174.8843 57.3811 -149.3405 0.2775 0.5 150.118 -54.5872 -177.109 65.8667 65.1558 -57.3659 -174.3902 -175.3219 62.1563 -54.868 53.7923 174.8256 -66.4205 175.9429 -63.0238 55.7301 -66.6027 54.4305 173.1844 -56.1071 65.1555 -173.0468 -178.0369 -56.7743 65.0234 64.5188 -174.2186 -52.4209 -5.1925 174.6032 178.5316 -1.6728 -0.1566 -179.206 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.16129999999987 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794141 0.000000 2.270962 4.738809 0.000000 4.026520 3.150678 2.300496 0.000000 6.261104 2.389124 4.112844 3.774244 0.000000 4.358493 4.262176 2.508703 3.647502 2.447642 0.000000 1.446548 6.175728 1.479217 3.725212 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3.409613 3.989142 0.000000 9.005383 2.187321 6.870610 5.257898 3.762460 6.091296 8.268880 1.094337 2.288940 9.063491 10.536841 11.138226 3.377552 10.414749 4.626211 5.794799 6.541371 5.129724 8.373812 0.000000 8.447779 2.203269 6.151528 4.842363 3.028742 5.217792 7.473699 1.096337 2.275409 8.033479 9.509964 10.320517 2.837505 9.799552 4.045215 5.034166 5.995650 4.271673 7.557005 1.851103 0.000000 7.276866 2.209956 5.107807 3.216768 3.943089 5.312695 6.513604 2.273199 1.096248 6.935488 8.482208 9.114198 2.857208 8.706288 3.213745 4.498845 4.431002 4.972589 6.967972 3.189489 2.576453 0.000000 7.883347 2.188689 5.924539 3.771041 4.536927 6.164098 7.384019 2.291514 1.093994 8.076925 9.590655 9.997272 3.386117 9.360810 3.895191 5.316599 5.104850 5.728428 7.824452 2.626630 3.194956 1.849167 0.000000 2.748113 6.981789 2.727383 4.224637 6.472045 4.668300 2.170428 8.084250 7.262177 1.107156 2.190398 2.828555 5.955220 3.336685 4.637772 3.912394 3.036827 5.884452 3.093982 9.079918 8.088178 6.663845 7.803087 0.000000 3.429005 6.736749 2.773180 4.594680 5.691239 3.699902 2.172517 7.717296 7.210591 1.105583 2.202854 3.510574 5.535282 3.918370 4.462103 3.432420 3.665713 4.876402 2.495431 8.730000 7.523641 6.636325 7.953855 1.789338 0.000000 3.927987 9.125852 4.677198 6.595995 8.139780 5.945340 3.492470 10.189676 9.553354 2.188932 1.104992 2.196410 7.944854 3.496020 6.740454 5.680970 5.393113 7.230620 3.825160 11.191213 10.054188 8.955089 10.186001 2.513586 2.559580 0.000000 3.364130 8.639343 4.179861 6.400951 7.320772 4.928590 2.811304 9.762882 9.326866 2.182846 1.109556 2.183539 7.346067 2.820990 6.250413 4.969223 5.254023 6.233867 2.636515 10.694492 9.638640 8.894488 10.005108 3.100531 2.504512 1.777742 0.000000 3.443605 10.012486 5.310253 7.318697 9.064543 6.741811 3.917435 11.282995 10.607873 3.509170 2.199308 1.106982 8.837656 2.173644 7.555797 6.452425 5.997661 8.107372 4.134208 12.174967 11.345797 10.206067 11.088102 3.855378 4.366590 2.570051 2.498533 0.000000 2.780439 9.087594 4.485803 6.155120 8.519545 6.434352 3.363306 10.348137 9.488184 2.835808 2.186861 1.106979 8.046180 2.171626 6.667458 5.808732 4.811987 7.778435 4.041407 11.261978 10.478166 9.021748 9.883359 2.674528 3.858150 2.508992 3.098007 1.786407 0.000000 2.121965 8.418132 3.991214 6.096990 7.308615 5.009112 2.698001 9.761414 9.269197 3.338462 2.820923 2.190398 7.210584 1.112572 6.062839 4.877272 4.931705 6.317540 2.497715 10.537596 9.909138 9.092449 9.746078 4.023909 4.145610 3.841967 2.658586 2.497976 3.097472 0.000000 2.054852 8.774084 4.393834 6.093303 8.123707 6.060899 3.342962 10.181596 9.450945 3.904658 3.505329 2.208480 7.735318 1.101846 6.447712 5.548185 4.855297 7.354721 3.678453 10.938827 10.472636 9.264651 9.753111 4.126894 4.946275 4.364536 3.854126 2.576766 2.495597 1.802278 0.000000 2.818767 5.295595 2.180485 2.161131 5.602911 4.569861 2.883325 6.563371 5.474462 3.381327 4.602946 4.575395 4.625510 4.158258 3.233076 3.280005 1.086517 5.509598 3.892272 7.413781 6.927114 5.112075 5.708265 2.830164 3.962255 5.226436 5.343885 5.662436 4.259967 4.927514 4.486816 0.000000 6.257752 4.459750 4.541766 5.203066 2.090452 2.095226 5.145665 5.082174 5.719750 5.964577 6.968526 7.830809 3.327830 7.159342 3.817728 3.254607 5.482544 1.094136 4.523385 5.668916 4.785361 5.872219 6.620425 6.658709 5.454108 7.721460 6.584902 8.596954 8.460117 6.766696 7.984560 6.533185 0.000000 1.1931875 0.2043769 0.1885441 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= 202 203 203 203 203 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 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= 8446 LenP2D= 27656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 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= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -813.910297202215 -813.926265138378 -0.015967936164 -814.084185894679 -0.157920756300 -814.100688134286 -0.016502239608 -814.129201703026 -0.028513568740 -814.132246932641 -0.003045229615 -814.132605985089 -0.000359052447 -814.132646636326 -0.000040651237 -814.132650327302 -0.000003690976 -814.132629857256 0.000020470046 -814.132629957304 -0.000000100048 -814.132630133369 -0.000000176065 -814.132630275211 -0.000000141842 -814.132630291547 -0.000000016336 -814.132630291993 -0.000000000447 -814.132630292084 -0.000000000091 -814.132630292132 -0.000000000048 -814.132630292 17 8.104801705896e+02 -4.479152378606e+03 1.563248723371e+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. -1.60446450e+00 1.75891756e-03 1.10642045e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 7 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 0.009287626 0.009828183 0.000071062 -0.011504892 -0.011536635 0.010261339 0.009062521 -0.001672973 -0.003534637 0.006226667 0.006819270 0.000911465 -0.000695429 -0.006677626 -0.004408896 -0.014405516 0.005396870 0.000465513 0.013491883 0.005876650 0.002135219 0.010867898 -0.002846164 -0.005332709 0.001934925 0.015727255 0.000466940 0.004078307 -0.008543367 0.004562413 -0.006008193 -0.006774903 0.005968238 -0.009778738 0.003423745 0.002630346 0.005116299 0.006524058 -0.006059870 -0.006156168 0.011562567 -0.002889360 -0.015260671 -0.003072138 0.000356358 0.013554864 -0.000983956 0.002912070 -0.005613993 -0.020107693 -0.004880534 0.010119891 0.001983249 0.002776036 0.004153758 -0.000447140 0.007007332 -0.000861168 0.003765819 -0.000411528 -0.007060467 -0.001653719 0.002148608 -0.002946656 -0.006840136 0.000439503 0.002640482 -0.001716991 -0.001857765 0.000482078 0.002484997 -0.003958242 0.000123132 0.000512163 -0.002533493 0.000438344 0.000176457 -0.000756419 0.000515383 0.000178106 -0.001997998 -0.000499857 -0.000366820 -0.001770738 0.001824266 -0.000032363 -0.001201884 -0.005243145 -0.003521360 -0.002449695 -0.007029534 -0.004389708 -0.001115255 0.000678176 0.001200220 -0.000097586 -0.001532074 0.005724084 0.002144168 0.020107693 0.006121771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.140394522402 -814.140426108404 -0.000031586002 -814.140425928427 0.000000179978 -814.140426275696 -0.000000347270 -814.140426296511 -0.000000020815 -814.140426301941 -0.000000005430 -814.140426302249 -0.000000000308 -814.140426302277 -0.000000000028 -814.140426302258 0.000000000019 -814.140426302 9 8.104422207610e+02 -4.475261046947e+03 1.561314363148e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776640 -14.064865 -14.029742 -14.002578 -14.001101 -13.994015 -10.001564 -9.986697 -9.974272 -9.966984 -9.958255 -9.953700 -9.945164 -9.944060 -9.936630 -9.912678 -9.912505 -9.909486 -0.968083 -0.941234 -0.921224 -0.887684 -0.832823 -0.803528 -0.739051 -0.718818 -0.705157 -0.661437 -0.616194 -0.595211 -0.589619 -0.584305 -0.568165 -0.532203 -0.512785 -0.499318 -0.487242 -0.465043 -0.453086 -0.445095 -0.430363 -0.425430 -0.419009 -0.407441 -0.401699 -0.393985 -0.381808 -0.372803 -0.348757 -0.345969 -0.336763 -0.331065 -0.324368 -0.314188 -0.308979 -0.308444 -0.305267 -0.278242 -0.255369 -0.244658 -0.237968 -0.225759 -0.217683 -0.199459 -0.191600 -0.064862 -0.038578 -0.009855 0.046040 0.052449 0.070337 0.076820 0.086014 0.088781 0.093470 0.096013 0.100883 0.103526 0.110592 0.116461 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13242 0.85931 0.94680 0.92453 0.99515 1.11308 1.29544 0.21239 0.34732 0.43484 1.15937 0.83078 0.84304 0.75891 0.93236 1.03435 1.06511 0.01519 0.19110 0.26307 1.15920 0.83096 0.83047 0.70838 0.97986 1.00900 1.10494 0.09283 0.11714 0.35656 1.15985 0.83022 0.88986 0.78313 0.97835 1.02056 0.89656 0.02142 0.21604 0.27447 1.15973 0.83036 0.88523 0.73750 1.09972 0.93783 0.89634 0.19180 0.03182 0.26672 1.15975 0.83033 0.88673 0.73570 1.06719 0.96700 0.89615 0.15098 0.09079 0.25391 1.17446 0.81408 0.74988 0.56362 0.75347 0.84763 0.92560 -0.00856 0.07191 0.11136 1.17431 0.81432 0.75270 0.60389 0.82987 0.92209 0.88546 0.10614 0.14418 0.16394 1.17432 0.81432 0.75381 0.60643 0.86965 0.91248 0.85255 0.14465 0.14030 0.13029 1.17428 0.81423 0.72672 0.61336 0.87706 0.92877 0.86349 0.09758 0.21661 0.10463 1.17429 0.81427 0.72234 0.62793 0.85461 0.88669 0.91663 0.07997 0.12347 0.21050 1.17428 0.81429 0.72565 0.60722 0.89861 0.89445 0.87294 0.15173 0.14437 0.09407 1.17439 0.81405 0.77578 0.31315 0.88827 0.86085 0.80934 0.07464 0.00962 0.17399 1.17443 0.81416 0.74658 0.61685 0.70676 0.95760 0.91412 0.05424 0.20448 0.11842 1.17423 0.81395 0.75352 0.39642 0.92157 0.85144 0.86020 -0.01157 0.12799 0.22022 1.17428 0.81405 0.76829 0.26348 0.86403 0.89120 0.83923 0.04459 0.03683 0.17865 1.17442 0.81417 0.78143 0.43254 0.89294 0.85417 0.81752 0.10429 0.14073 0.19967 1.17446 0.81422 0.78178 0.47365 0.83787 0.93162 0.78735 0.20728 0.16746 0.20377 0.51087 0.24031 0.51388 0.24324 0.51081 0.24124 0.51162 0.24342 0.51377 0.24017 0.51172 0.27127 0.51123 0.25738 0.51428 0.25868 0.51226 0.28320 0.51124 0.28346 0.51171 0.27477 0.51324 0.29868 0.51631 0.25528 0.51110 0.20786 0.51581 0.24135 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 N N N N N 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 -0.261282 -0.093291 -0.189331 -0.070449 -0.037048 -0.038534 -0.003450 -0.396906 -0.398796 -0.416738 -0.410699 -0.377632 0.105913 -0.307643 -0.107960 0.125352 -0.211883 -0.379470 0.248824 0.242874 0.247955 0.244957 0.246054 0.217016 0.231389 0.227039 0.204546 0.205304 0.213519 0.188078 0.228411 0.281035 0.242846 0.00000 -1.23689776e+00 -1.10624286e-01 1.16991174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1439 -0.2812 2.9736 4.3365 -77.8014 -110.2705 -106.5703 3.4180 4.5775 -0.2253 20.4127 -12.0564 -8.3563 3.4180 4.5775 -0.2253 -0.2314 20.5982 29.8276 -0.4890 24.3772 29.9860 -6.2982 6.6888 11.1988 -4.0509 -5481.0124 -845.4833 -508.6385 96.5941 228.3074 -15.7535 -82.2419 127.5468 -101.4478 -1196.4739 -1145.3083 -222.3052 -54.2269 40.2674 -2.0824 0 -814.1404263 5.966E-9 1.469E-5 15.1763375,-8.963662,-6.2126755,2.5412335,3.4032575,-0.1674813 C01 [X(C12H15N5O1)] -1.2368978 -0.1106243 1.1699117 @ 0.000010338 0.000008834 0.000010109 0.000012975 0.000025362 0.000039344 0.000023990 0.000001605 0.000001131 -0.000021441 -0.000024652 -0.000015422 -0.000014623 0.000004421 -0.000003071 -0.000000262 0.000020968 -0.000000990 -0.000019801 -0.000017245 0.000010419 -0.000037312 0.000023671 -0.000000735 0.000024058 -0.000026185 -0.000024278 0.000009238 0.000000656 -0.000015681 0.000005867 0.000003052 -0.000005292 0.000009206 0.000000650 -0.000021838 -0.000013239 -0.000024993 0.000001418 -0.000032173 0.000003138 0.000011600 0.000023188 0.000022953 0.000008768 -0.000029190 -0.000030081 -0.000021334 0.000019832 0.000022276 0.000027801 0.000020657 0.000006171 -0.000019671 0.000014410 0.000007847 -0.000005016 0.000004937 -0.000008844 -0.000001647 0.000009143 -0.000010662 -0.000014770 -0.000005101 0.000005261 0.000011133 -0.000004545 0.000005697 0.000021777 0.000004640 -0.000011505 0.000004055 -0.000001665 -0.000011295 0.000000811 0.000002695 -0.000010241 -0.000004071 0.000001335 -0.000006142 -0.000007930 -0.000003203 -0.000002534 0.000008225 -0.000003174 -0.000001342 0.000002972 0.000000489 0.000011960 -0.000002580 -0.000001828 0.000006800 0.000004765 -0.000004089 -0.000004271 0.000010559 -0.000005353 0.000008671 -0.000010562 230.16129999999987 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234505 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9730.inp" -scrdir="/scratch/" chk=000234505-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 000234505 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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| 0.000281 0.000070 0.077093 0.030055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.547818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.3640386376 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 0 230.16129999999987 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.826858 0.000000 2.340230 4.704657 0.000000 4.163972 3.137229 2.296680 0.000000 6.197879 2.371787 4.096815 3.788356 0.000000 4.224468 4.250579 2.480461 3.651192 2.459032 0.000000 1.471260 6.121719 1.461798 3.707121 5.213917 3.086741 0.000000 8.199318 1.475471 5.988885 4.415721 3.098238 5.301860 7.385885 0.000000 7.493359 1.478125 5.365858 3.411272 3.658687 5.353682 6.816244 1.541121 0.000000 2.483855 6.966177 2.506338 4.464406 6.092564 4.016871 1.543618 8.086174 7.449884 0.000000 2.932144 8.432948 3.847548 5.919204 7.397868 5.125034 2.528654 9.577633 8.977883 1.547789 0.000000 2.496265 8.969843 4.268445 6.229217 8.130900 5.886257 2.928381 10.237834 9.524369 2.540970 1.547130 0.000000 5.756986 1.381847 3.575564 2.605681 1.376234 2.872209 4.921063 2.569513 2.578461 5.796178 7.219591 7.824779 0.000000 1.480336 8.246526 3.679671 5.632221 7.415704 5.226623 2.434014 9.605239 8.948775 2.923602 2.529090 1.539829 7.117821 0.000000 4.441250 2.459639 2.246400 1.410998 2.415654 2.493620 3.670548 3.764896 3.245952 4.558937 6.001620 6.513284 1.426842 5.844466 0.000000 3.548864 3.710560 1.398725 2.335101 2.719315 1.362399 2.543415 4.939122 4.615438 3.540999 4.868841 5.470271 2.418564 4.808422 1.426453 0.000000 2.926126 4.381054 1.404345 1.345615 4.520547 3.578199 2.575969 5.673482 4.732255 3.308768 4.690311 4.904038 3.589144 4.369857 2.174927 2.245960 0.000000 5.512284 3.614910 3.615488 4.109932 1.367870 1.367874 4.425878 4.438900 4.851974 5.306201 6.458122 7.252752 2.359590 6.563308 2.724020 2.258714 4.442914 0.000000 2.130610 6.302115 2.073211 4.340985 5.001670 2.629897 1.111678 7.534535 7.182495 2.189150 2.810073 3.337223 4.999915 2.711629 3.956329 2.605677 3.409614 3.989142 0.000000 9.005383 2.187321 6.870609 5.257898 3.762460 6.091295 8.268879 1.094336 2.288940 9.063491 10.536841 11.138226 3.377552 10.414748 4.626211 5.794799 6.541370 5.129724 8.373812 0.000000 8.447779 2.203269 6.151528 4.842363 3.028742 5.217792 7.473699 1.096336 2.275409 8.033479 9.509964 10.320517 2.837506 9.799551 4.045215 5.034166 5.995649 4.271673 7.557006 1.851103 0.000000 7.276865 2.209957 5.107806 3.216768 3.943089 5.312695 6.513604 2.273199 1.096248 6.935487 8.482208 9.114197 2.857208 8.706287 3.213745 4.498845 4.431001 4.972589 6.967972 3.189489 2.576453 0.000000 7.883346 2.188689 5.924539 3.771041 4.536927 6.164098 7.384019 2.291515 1.093995 8.076925 9.590655 9.997271 3.386117 9.360809 3.895190 5.316598 5.104849 5.728427 7.824452 2.626630 3.194956 1.849168 0.000000 2.748113 6.981789 2.727383 4.224637 6.472045 4.668300 2.170428 8.084251 7.262177 1.107156 2.190398 2.828555 5.955220 3.336685 4.637773 3.912395 3.036827 5.884453 3.093982 9.079918 8.088179 6.663845 7.803087 0.000000 3.429005 6.736749 2.773180 4.594681 5.691238 3.699902 2.172518 7.717296 7.210591 1.105583 2.202854 3.510574 5.535281 3.918370 4.462104 3.432420 3.665714 4.876402 2.495431 8.729999 7.523641 6.636325 7.953854 1.789339 0.000000 3.927986 9.125851 4.677197 6.595995 8.139780 5.945340 3.492470 10.189676 9.553353 2.188932 1.104991 2.196411 7.944853 3.496020 6.740454 5.680970 5.393113 7.230619 3.825160 11.191212 10.054188 8.955089 10.186001 2.513586 2.559580 0.000000 3.364130 8.639343 4.179861 6.400952 7.320772 4.928591 2.811305 9.762883 9.326866 2.182847 1.109556 2.183539 7.346067 2.820989 6.250414 4.969223 5.254023 6.233868 2.636515 10.694492 9.638640 8.894488 10.005109 3.100531 2.504513 1.777741 0.000000 3.443605 10.012486 5.310253 7.318698 9.064543 6.741811 3.917434 11.282995 10.607873 3.509170 2.199308 1.106982 8.837656 2.173644 7.555797 6.452425 5.997661 8.107372 4.134207 12.174967 11.345797 10.206067 11.088102 3.855378 4.366590 2.570051 2.498532 0.000000 2.780438 9.087594 4.485804 6.155120 8.519545 6.434352 3.363306 10.348137 9.488184 2.835808 2.186862 1.106978 8.046179 2.171626 6.667459 5.808732 4.811988 7.778435 4.041406 11.261978 10.478166 9.021748 9.883359 2.674528 3.858151 2.508993 3.098007 1.786407 0.000000 2.121965 8.418132 3.991215 6.096990 7.308616 5.009112 2.698002 9.761414 9.269197 3.338462 2.820923 2.190397 7.210584 1.112571 6.062840 4.877272 4.931706 6.317540 2.497715 10.537596 9.909138 9.092449 9.746078 4.023909 4.145611 3.841967 2.658585 2.497975 3.097471 0.000000 2.054852 8.774084 4.393834 6.093304 8.123706 6.060899 3.342962 10.181596 9.450945 3.904658 3.505328 2.208479 7.735318 1.101846 6.447712 5.548184 4.855297 7.354721 3.678452 10.938826 10.472636 9.264651 9.753110 4.126893 4.946275 4.364536 3.854125 2.576765 2.495597 1.802278 0.000000 2.818766 5.295595 2.180485 2.161132 5.602911 4.569861 2.883324 6.563371 5.474462 3.381327 4.602945 4.575394 4.625509 4.158257 3.233076 3.280005 1.086517 5.509598 3.892272 7.413781 6.927114 5.112075 5.708266 2.830163 3.962255 5.226435 5.343884 5.662435 4.259967 4.927514 4.486816 0.000000 6.257752 4.459750 4.541766 5.203066 2.090452 2.095226 5.145666 5.082174 5.719750 5.964577 6.968526 7.830809 3.327830 7.159341 3.817728 3.254607 5.482545 1.094136 4.523386 5.668915 4.785362 5.872219 6.620425 6.658710 5.454108 7.721460 6.584903 8.596953 8.460117 6.766696 7.984559 6.533184 0.000000 C12H15N5O 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 0 230.16129999999987 AuxInfo=1/0/N:11,12,10,8,9,14,18,17,7,15,13,16,5,6,4,2,3,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33ONNN2N2N2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2;s2s8;s7;s10;s11;s2s5;s1s12;s4s13;s3s6s15;s3s4;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1931874 0.2043769 0.1885441 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= 8446 LenP2D= 27656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 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= 202 202 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -813.926203278292 -813.944905261227 -0.018701982935 -814.095851020710 -0.150945759484 -814.111487730512 -0.015636709801 -814.136968930058 -0.025481199546 -814.140104971709 -0.003136041651 -814.140452503703 -0.000347531994 -814.140489183301 -0.000036679598 -814.140492720946 -0.000003537645 -814.140380341379 0.000112379567 -814.140380330542 0.000000010837 -814.140380622917 -0.000000292374 -814.140380725818 -0.000000102901 -814.140380742164 -0.000000016346 -814.140380743366 -0.000000001202 -814.140380743487 -0.000000000121 -814.140380743497 -0.000000000010 -814.140380743 17 8.104423989849e+02 -4.475261437874e+03 1.561314619508e+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=250139786. 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= 4.64D+02 1.59D+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= 2.49D+02 2.93D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 9.12D-01 9.56D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 5.73D-04 2.85D-03. 69 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 9.54D-08 2.28D-05. 10 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.03D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.98D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.172 0.675 161.133 -1.799 -0.490 101.528 411.897 6.742 337.902 4.575 1.549 162.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2033.800S 2017-12-18T14:07:09.000+01:00 -18.77663 -14.06487 -14.02974 -14.00257 -14.00109 -13.99400 -10.00155 -9.98669 -9.97427 -9.96698 -9.95825 -9.95370 -9.94517 -9.94406 -9.93663 -9.91268 -9.91251 -9.90949 -0.96808 -0.94123 -0.92122 -0.88768 -0.83282 -0.80352 -0.73905 -0.71881 -0.70515 -0.66143 -0.61619 -0.59521 -0.58962 -0.58430 -0.56817 -0.53220 -0.51278 -0.49931 -0.48724 -0.46504 -0.45309 -0.44509 -0.43036 -0.42543 -0.41901 -0.40744 -0.40170 -0.39398 -0.38180 -0.37280 -0.34875 -0.34597 -0.33676 -0.33106 -0.32437 -0.31419 -0.30898 -0.30844 -0.30526 -0.27824 -0.25536 -0.24466 -0.23796 -0.22575 -0.21768 -0.19945 -0.19160 -0.06486 -0.03857 -0.00985 0.04605 0.05245 0.07033 0.07682 0.08602 0.08878 0.09348 0.09602 0.10088 0.10352 0.11059 0.11646 0.12698 0.13003 0.13626 0.14599 0.15713 0.15925 0.16245 0.17250 0.17972 0.18970 0.19228 0.19765 0.20237 0.20799 0.20943 0.21170 0.22760 0.23444 0.23998 0.24454 0.25108 0.25254 0.25734 0.26578 0.26878 0.27287 0.28458 0.29203 0.29687 0.30560 0.30933 0.31309 0.31618 0.32628 0.32954 0.34062 0.34338 0.35394 0.36562 0.37279 0.37866 0.38099 0.38917 0.39659 0.40487 0.41067 0.41756 0.42417 0.43274 0.44967 0.45837 0.47128 0.47964 0.48846 0.51426 0.53430 0.54446 0.54776 0.56601 0.58160 0.59317 0.59929 0.62711 0.64604 0.65317 0.66991 0.68563 0.69582 0.70758 0.72897 0.74387 0.80171 0.80822 0.81572 0.82803 0.84336 0.85360 0.87809 0.88471 0.89958 0.90498 0.91269 0.93104 0.95779 0.97107 0.97795 0.99186 1.01800 1.04332 1.05181 1.07623 1.08636 1.09630 1.10230 1.11303 1.14236 1.15553 1.17506 1.18314 1.18773 1.21268 1.22160 1.23194 1.27071 1.33081 1.35074 1.40059 1.43582 1.48694 1.50200 1.56017 1.76960 22.35839 22.43461 22.45848 22.47489 22.49981 22.53601 22.56608 22.56916 22.58324 22.63973 22.65146 22.72005 31.48073 31.48215 31.52621 31.56043 31.57761 41.54398 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 N N N N N 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 -0.261312 -0.093296 -0.189436 -0.070508 -0.037176 -0.038647 -0.003054 -0.396951 -0.398793 -0.416829 -0.411022 -0.377423 0.106043 -0.307734 -0.107984 0.125500 -0.211847 -0.379418 0.248711 0.242906 0.247946 0.244974 0.246043 0.217013 0.231402 0.227092 0.204618 0.205291 0.213486 0.188071 0.228403 0.281077 0.242853 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 N N N N N C C C C C C C C C C C C -0.261312 -0.093296 -0.189436 -0.070508 -0.037176 -0.038647 0.245657 0.093901 0.092224 0.031587 0.020688 0.041353 0.106043 0.108741 -0.107984 0.125500 0.069230 -0.136565 0.00000 1.28038191e+00 -3.30082325e-01 1.07843971e+00 2.46172169e+02 6.74578312e-01 1.61133374e+02 -1.79943429e+00 -4.89723705e-01 1.01527964e+02 -14.2170 -7.8100 -0.0010 -0.0008 -0.0007 5.6228 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