Gaussian 09 GINC-KIMIK2028 CBGUSER 000244183 EM64L-G09RevD.01 25-Jan-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 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6058.inp" -scrdir="/scratch/" chk=000244183.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244183 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 16 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 15.9949146 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 0 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 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 5 11 25 16 29 30 5 6 10 7 8 17 18 9 19 20 9 21 22 23 24 11 12 13 14 26 15 27 15 16 28 1.2243 1.4177 1.4024 1.0005 1.3979 1.0007 1.0081 1.3874 1.4853 1.443 1.4862 1.5419 1.1082 1.1106 1.5427 1.1078 1.111 1.5377 1.1076 1.1055 1.1079 1.1055 1.4422 1.4005 1.4087 1.392 1.0883 1.3818 1.085 1.4252 1.4904 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 16 16 29 5 5 6 2 2 4 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 25 25 29 30 30 6 10 10 4 7 7 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 12 12 10 13 13 14 26 26 15 27 27 15 16 16 14 28 28 3 14 14 107.9963 125.9429 126.0608 124.0872 119.1167 116.7958 122.9816 107.7044 129.3067 109.561 124.4968 125.9361 110.5716 110.6438 109.3923 109.9087 110.1229 106.1062 109.2068 111.6263 109.7805 109.9602 109.9928 106.2378 112.162 109.2852 109.693 109.4906 109.7723 106.2621 112.0346 109.2995 109.5798 109.432 109.9456 106.3866 106.7546 133.9738 119.2717 107.9836 130.2484 121.768 118.9436 119.048 122.0083 117.2923 121.1446 121.5631 120.8976 123.555 115.5474 121.8267 120.4348 117.7385 117.9472 123.583 118.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 25 5 5 25 25 29 29 30 30 6 6 10 10 5 5 5 10 10 10 5 5 6 6 2 2 2 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 12 12 4 4 11 11 2 2 10 10 10 10 26 26 11 11 27 27 12 12 16 16 12 12 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 11 11 11 11 16 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 4 7 4 7 10 13 10 13 1 14 1 14 2 7 2 7 8 17 18 8 17 18 11 12 11 12 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 13 2 13 14 26 14 26 15 27 15 27 15 16 15 16 14 28 14 28 13 28 13 28 1 3 1 3 -0.0892 -179.2374 179.9018 0.7536 0.029 -179.9528 -179.9619 0.0562 -179.875 0.1167 -0.0313 179.9604 179.2192 -1.6479 0.1125 179.2455 15.6016 137.6116 -105.8434 -165.4983 -43.4883 73.0567 -0.0924 179.9416 -179.1239 0.9101 -165.0903 -43.2889 74.2429 15.9011 137.7024 -104.7657 -44.3827 77.2324 -166.6417 -166.8236 -45.2085 70.9175 76.6294 -161.7555 -45.6296 -44.3181 77.1487 -166.6315 -167.1202 -45.6535 70.5664 76.2189 -162.3144 -46.0946 61.5228 -59.8677 -176.3724 -59.9746 178.6349 62.1302 -176.2634 62.3461 -54.1586 0.0383 -179.978 -179.9897 -0.006 179.9582 -0.0643 -0.0045 179.973 179.9809 -0.0096 0.0013 -179.9893 0.0196 179.9875 -179.9573 0.0107 0.014 -179.9762 -179.9955 0.0144 -0.0251 179.9653 -179.9955 -0.0051 -179.5705 0.4383 0.399 -179.5922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7046 LenP2D= 23732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.29D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00552 0.00891 0.01236 0.01287 0.01310 0.01489 0.01556 0.01638 0.01670 0.01719 0.01719 0.01740 0.01787 0.01950 0.02048 0.02142 0.02146 0.02178 0.02784 0.02935 0.04214 0.04440 0.04835 0.05266 0.05885 0.06007 0.07362 0.08089 0.08127 0.08932 0.09081 0.09138 0.11161 0.12163 0.15340 0.16000 0.16000 0.16011 0.16087 0.16163 0.18411 0.19448 0.21934 0.22609 0.23831 0.24012 0.24397 0.24693 0.25017 0.25112 0.27484 0.27608 0.27755 0.29006 0.32489 0.32543 0.32790 0.32826 0.32829 0.32866 0.32973 0.33066 0.33084 0.33549 0.34081 0.34908 0.34977 0.35373 0.35882 0.37035 0.40683 0.41352 0.42046 0.42765 0.44062 0.44732 0.45471 0.46510 0.46753 0.47606 0.48086 0.49573 0.76339 RFO step: Lambda=-2.07002070D-06. 1 2 3 0.00135848 0.00000174 0.00000000 0.00000141 0.00000030 0.00000030 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 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 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 2.40489 2.66379 2.64057 1.92393 2.62438 1.92082 1.92543 2.63467 2.85502 2.74268 2.84299 2.93611 2.09439 2.09844 2.93738 2.09544 2.09847 2.92963 2.09482 2.09093 2.09357 2.09041 2.72820 2.67502 2.66777 2.67593 2.07331 2.65460 2.07042 2.70353 2.84543 2.06836 1.90840 2.18435 2.19042 2.15620 2.04643 2.08055 2.13968 1.86976 2.27374 1.90566 2.17628 2.20124 1.92518 1.93308 1.92570 1.91361 1.91141 1.85354 1.90307 1.94173 1.92780 1.91952 1.91253 1.85886 1.95172 1.90675 1.91620 1.90087 1.91713 1.86923 1.94805 1.90531 1.91042 1.90392 1.92271 1.87174 1.87148 2.33509 2.07661 1.86947 2.28350 2.13021 2.08588 2.07082 2.12649 2.05351 2.12395 2.10573 2.09547 2.16149 2.02622 2.12469 2.11556 2.04293 2.09760 2.13178 2.05381 -0.00148 -3.13907 -3.13756 0.00803 -0.00114 -3.14075 3.13493 -0.00469 -3.13992 0.00293 0.00019 -3.14014 -3.13926 -0.00174 0.00345 3.14097 0.26340 2.38517 -1.85075 -2.87960 -0.75782 1.28945 -0.00410 -3.14148 3.13873 0.00135 -2.88347 -0.76342 1.29713 0.26280 2.38286 -1.83978 -0.79189 1.31369 -2.92449 -2.92517 -0.81959 1.22541 1.33075 -2.84686 -0.80185 -0.78470 1.32139 -2.91791 -2.91820 -0.81211 1.23178 1.32724 -2.84986 -0.80597 1.10308 -1.00382 -3.05397 -1.00592 -3.11282 1.12021 -3.04804 1.12824 -0.92191 0.00321 -3.14015 3.14132 -0.00204 3.13804 -0.00571 0.00105 3.14048 3.14103 -0.00144 0.00167 -3.14080 0.00020 3.14124 -3.13916 0.00188 -0.00036 3.14115 -3.14109 0.00042 -0.00057 3.14110 3.14154 0.00002 -3.13655 0.00376 0.00451 -3.13836 0.00009 0.00014 0.00013 -0.00015 0.00046 -0.00017 -0.00016 -0.00012 -0.00007 -0.00004 -0.00009 -0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00006 0.00003 0.00013 -0.00019 0.00002 -0.00007 -0.00006 0.00007 -0.00003 -0.00009 0.00007 0.00002 0.00013 0.00004 -0.00018 -0.00003 0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00006 0.00013 -0.00012 -0.00001 0.00006 -0.00006 0.00000 -0.00016 0.00015 0.00001 0.00007 0.00001 -0.00007 -0.00038 -0.00019 0.00056 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00048 0.00013 -0.00001 0.00008 0.00050 0.00003 0.00010 -0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00002 0.00001 0.00005 -0.00007 0.00005 0.00003 0.00005 0.00003 -0.00007 0.00011 0.00009 0.00009 -0.00003 0.00006 0.00006 0.00014 0.00042 -0.00001 -0.00008 0.00006 0.00002 0.00027 0.00007 -0.00034 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0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00006 0.00020 0.00003 0.00017 0.00079 0.00015 0.00032 -0.00042 0.00023 -0.00035 -0.00049 -0.00022 -0.00028 -0.00017 -0.00021 -0.00015 -0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00009 -0.00003 -0.00009 -0.00002 -0.00014 0.00004 -0.00004 -0.00005 0.00011 -0.00047 -0.00003 -0.00029 -0.00036 -0.00046 -0.00008 -0.00013 0.00017 -0.00004 0.00041 0.00013 -0.00054 -0.00023 0.00020 0.00004 -0.00001 -0.00020 0.00021 0.00033 -0.00004 0.00012 0.00006 -0.00039 -0.00010 0.00034 -0.00023 -0.00001 0.00003 -0.00008 -0.00006 0.00001 -0.00003 0.00001 0.00015 0.00018 -0.00034 0.00016 0.00012 0.00016 -0.00005 -0.00003 -0.00037 -0.00004 0.00023 -0.00018 -0.00001 0.00023 -0.00022 0.00041 -0.00039 -0.00001 0.00026 -0.00001 -0.00025 -0.00034 -0.00007 0.00041 0.00008 0.00026 -0.00034 -0.00117 -0.00094 0.00211 -0.00059 -0.00049 0.00031 0.00041 0.00059 0.00010 -0.00031 -0.00080 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0.00026 0.00030 -0.00025 -0.00021 -0.00010 -0.00006 -0.00035 -0.00032 0.00002 -0.00003 -0.00002 -0.00007 0.00015 0.00020 0.00012 0.00017 -0.00341 0.00049 -0.00338 0.00052 2.40520 2.66407 2.64087 1.92359 2.62511 1.92051 1.92504 2.63439 2.85477 2.74254 2.84276 2.93595 2.09438 2.09849 2.93741 2.09541 2.09851 2.92965 2.09483 2.09087 2.09360 2.09030 2.72818 2.67509 2.66782 2.67613 2.07281 2.65462 2.07019 2.70331 2.84538 2.06827 1.90818 2.18458 2.19041 2.15688 2.04664 2.07967 2.13953 1.86998 2.27367 1.90566 2.17614 2.20138 1.92556 1.93315 1.92581 1.91363 1.91107 1.85327 1.90344 1.94162 1.92777 1.91951 1.91250 1.85865 1.95181 1.90679 1.91620 1.90108 1.91724 1.86876 1.94836 1.90547 1.91052 1.90392 1.92263 1.87123 1.87140 2.33534 2.07644 1.86955 2.28367 2.12997 2.08638 2.07030 2.12650 2.05376 2.12375 2.10568 2.09495 2.16182 2.02641 2.12487 2.11573 2.04259 2.09635 2.13102 2.05582 -0.00214 -3.13936 -3.13743 0.00853 -0.00051 -3.14058 3.13475 -0.00532 -3.13822 0.00081 0.00189 3.14092 -3.13819 -0.00105 0.00387 3.14102 0.26331 2.38541 -1.85073 -2.87887 -0.75677 1.29028 -0.00414 3.14136 3.13797 0.00029 -2.88520 -0.76498 1.29523 0.26151 2.38173 -1.84125 -0.79157 1.31436 -2.92438 -2.92521 -0.81928 1.22517 1.33122 -2.84604 -0.80159 -0.78329 1.32310 -2.91667 -2.91689 -0.81050 1.23291 1.32882 -2.84797 -0.80456 1.10187 -1.00543 -3.05491 -1.00738 -3.11468 1.11903 -3.04910 1.12678 -0.92270 0.00285 -3.14011 3.14122 -0.00174 3.13825 -0.00525 0.00093 3.14061 3.14129 -0.00114 0.00142 -3.14101 0.00010 3.14118 -3.13952 0.00156 -0.00034 3.14112 -3.14111 0.00036 -0.00041 3.14130 -3.14153 0.00019 -3.13996 0.00425 0.00113 -3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000564 0.000081 0.008174 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.236633e-06 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 5 11 25 16 29 30 5 6 10 7 8 17 18 9 19 20 9 21 22 23 24 11 12 13 14 26 15 27 15 16 28 1.2726 1.4096 1.3973 1.0181 1.3888 1.0165 1.0189 1.3942 1.5108 1.4514 1.5044 1.5537 1.1083 1.1104 1.5544 1.1089 1.1105 1.5503 1.1085 1.1065 1.1079 1.1062 1.4437 1.4156 1.4117 1.416 1.0971 1.4048 1.0956 1.4306 1.5057 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 11 16 16 29 5 5 6 2 2 4 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 25 25 29 30 30 6 10 10 4 7 7 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 12 12 10 13 13 14 26 26 15 27 27 15 16 16 14 28 28 3 14 14 109.3433 125.1538 125.502 123.5409 117.252 119.207 122.5948 107.1295 130.2757 109.186 124.6916 126.122 110.3047 110.7572 110.3347 109.6416 109.516 106.1999 109.0378 111.2527 110.4548 109.9805 109.58 106.5048 111.8251 109.2486 109.7902 108.9119 109.8433 107.0993 111.6153 109.1664 109.4591 109.0865 110.1634 107.243 107.2277 133.7907 118.9812 107.113 130.8351 122.0518 119.512 118.649 121.8388 117.6573 121.6934 120.6493 120.0616 123.8444 116.0939 121.7359 121.2126 117.0515 120.1837 122.1418 117.6745 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006 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 11 11 25 25 5 5 25 25 29 29 30 30 6 6 10 10 5 5 5 10 10 10 5 5 6 6 2 2 2 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 12 12 4 4 11 11 2 2 10 10 10 10 26 26 11 11 27 27 12 12 16 16 12 12 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 5 5 5 11 11 11 11 16 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 4 7 4 7 10 13 10 13 1 14 1 14 2 7 2 7 8 17 18 8 17 18 11 12 11 12 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 13 2 13 14 26 14 26 15 27 15 27 15 16 15 16 14 28 14 28 13 28 13 28 1 3 1 -0.0847 -179.8553 -179.7692 0.4603 -0.0651 -179.9517 179.618 -0.2686 -179.9039 0.168 0.011 180.083 -179.8663 -0.0999 0.1977 179.9641 15.0915 136.6602 -106.0399 -164.9887 -43.42 73.8799 -0.2347 180.0067 179.836 0.0774 -165.2108 -43.7406 74.32 15.0575 136.5277 -105.4117 -45.3719 75.269 -167.5609 -167.6001 -46.9592 70.2109 76.2463 -163.1129 -45.9427 -44.96 75.7101 -167.184 -167.2005 -46.5304 70.5755 76.0452 -163.2848 -46.1788 63.2018 -57.5149 -174.9799 -57.6349 -178.3516 64.1834 -174.6396 64.6437 -52.8213 0.1837 -179.9175 179.9845 -0.1167 179.7965 -0.3271 0.06 179.9365 179.9678 -0.0822 0.0957 -179.9543 0.0115 179.9798 -179.8609 0.1075 -0.0208 179.9749 -179.9714 0.0243 -0.0324 179.9717 -180.0031 0.001 -179.711 0.2156 0.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394079 0.000000 2.248838 6.455109 0.000000 6.201281 2.291676 5.459403 0.000000 6.998047 1.417720 6.595356 1.387364 0.000000 7.002929 3.714496 5.806620 1.485288 2.524748 0.000000 8.481364 2.570115 7.987404 2.560052 1.486224 3.068646 0.000000 8.456365 4.217765 7.311586 2.488552 2.818391 1.541883 2.554296 0.000000 9.034430 3.820829 8.172334 2.849753 2.469278 2.555534 1.542697 1.537712 0.000000 4.800905 2.301190 4.326018 1.443018 2.285764 2.646473 3.731954 3.886138 4.262055 0.000000 4.992421 1.402353 5.145080 2.315640 2.281451 3.773586 3.714437 4.717075 4.695429 1.442223 0.000000 3.657593 3.617227 2.927023 2.617303 3.671165 3.359358 5.085552 4.804382 5.434484 1.400536 2.452908 0.000000 4.176656 2.550243 4.928249 3.662324 3.665919 5.068474 5.052980 6.102496 6.095719 2.490718 1.408693 2.868768 0.000000 2.395567 4.161197 2.482332 3.815055 4.621908 4.727480 6.099739 6.135406 6.649331 2.405414 2.779644 1.391973 2.453114 0.000000 2.794921 3.738356 3.742283 4.212154 4.610288 5.424075 6.076558 6.675519 6.918921 2.801610 2.383067 2.450755 1.381833 1.425198 0.000000 1.224268 5.651285 1.397948 5.143575 6.067369 5.838510 7.531935 7.312641 7.968082 3.802890 4.265686 2.540143 3.763700 1.490406 2.466695 0.000000 6.730709 4.376998 5.320179 2.143547 3.337067 1.108198 3.979496 2.183853 3.499996 2.902869 4.191157 3.234871 5.355398 4.604079 5.493090 5.534503 0.000000 7.078671 4.259217 5.767816 2.129512 3.150515 1.110565 3.665625 2.188375 2.949368 3.053681 4.223582 3.559289 5.442431 4.905213 5.692125 5.906062 1.773220 0.000000 8.993920 2.819633 8.668958 3.372100 2.156344 3.982346 1.107843 3.499821 2.184964 4.381918 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4.689491 5.567077 5.631215 0.000000 7.230161 4.295197 5.847181 2.163710 3.185965 1.110445 3.691353 2.190867 2.950538 3.115608 4.290282 3.631514 5.518576 5.006028 5.788018 6.015014 1.774298 0.000000 9.072749 2.831532 8.705482 3.386603 2.168486 4.004821 1.108861 3.516320 2.196278 4.392347 4.119424 5.782645 5.342749 6.704850 6.505315 8.177391 4.991700 4.411081 0.000000 9.038690 3.006006 8.555213 3.215843 2.159665 3.687935 1.110462 2.946647 2.192301 4.309468 4.194645 5.662863 5.465146 6.653490 6.555350 8.098687 4.406665 4.473190 1.778297 0.000000 8.755066 4.365986 7.618951 2.884309 3.079762 2.185978 2.779707 1.108532 2.178591 4.184393 4.916677 5.118282 6.266974 6.416104 6.890240 7.606599 2.438356 3.087358 3.835274 2.730005 0.000000 9.292593 5.294115 7.887734 3.462384 3.898675 2.191451 3.522607 1.106471 2.189117 4.818406 5.762944 5.591935 7.137890 6.990429 7.644754 8.071974 2.594555 2.439418 4.357976 3.890437 1.781686 0.000000 9.151741 4.105049 8.213543 3.113805 2.861041 2.784871 2.185012 2.180373 1.107871 4.433419 4.902608 5.545114 6.262015 6.769534 7.058700 8.060392 3.837257 2.738295 2.440674 3.087430 3.090660 2.545918 0.000000 10.222442 4.716606 9.288679 3.935675 3.439307 3.526882 2.187565 2.193021 1.106196 5.356321 5.721371 6.551076 7.114518 7.792615 8.019203 9.127005 4.357538 3.896693 2.597929 2.436919 2.545138 2.485640 1.782582 0.000000 7.070440 1.018098 7.321245 3.262061 2.162445 4.652147 2.880647 4.951322 4.324539 3.271448 2.154383 4.547380 2.921493 4.948091 4.280206 6.438471 5.349537 5.210066 2.816481 3.142204 5.032226 6.021429 4.605424 5.061892 0.000000 4.115050 4.452606 2.661428 2.947185 4.226659 3.209882 5.531769 4.731181 5.591331 2.167202 3.453880 1.097149 3.976044 2.201830 3.473067 2.851272 2.850422 3.290566 6.279183 6.085849 5.036534 5.282178 5.625030 6.637204 5.435115 0.000000 4.861009 2.903717 5.901798 4.523429 4.230783 6.010803 5.480724 6.893303 6.700445 3.497066 2.195122 3.974654 1.095621 3.469616 2.177822 4.669597 6.374594 6.437147 5.579667 5.786191 6.978038 7.930157 6.847323 7.617053 2.884464 5.071662 0.000000 2.412370 4.709333 4.000614 5.345229 5.691557 6.576959 7.156322 7.833030 8.054565 3.923361 3.418087 3.435020 2.182862 2.160798 1.094528 2.618074 6.612624 6.845699 7.477468 7.553160 7.962574 8.735319 8.120549 9.089422 5.093603 4.351792 2.530492 0.000000 3.240546 6.242058 1.016456 4.942818 6.189283 5.103604 7.526394 6.613836 7.559547 4.002100 5.050811 2.625774 5.114953 2.693974 4.104215 2.126445 4.564900 5.044122 8.251028 8.056319 6.879447 7.035010 7.541100 8.593513 7.167485 1.998967 6.149546 4.582608 0.000000 2.502706 7.468011 1.018892 6.501783 7.646195 6.817229 9.057371 8.331318 9.218546 5.371954 6.149029 3.958526 5.831343 3.397146 4.551645 2.064624 6.295689 6.755624 9.721163 9.566382 8.560181 8.785577 9.183277 10.270490 8.302996 3.633812 6.728442 4.617282 1.755579 0.000000 1.2830919 0.2825981 0.2339025 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7028 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.321750965982 -687.304930741198 0.016820224784 -687.534789819704 -0.229859078507 -687.558968686518 -0.024178866813 -687.643184767488 -0.084216080971 -687.646787815654 -0.003603048166 -687.647986924259 -0.001199108605 -687.648133455789 -0.000146531530 -687.648141091047 -0.000007635258 -687.648134273465 0.000006817583 -687.648134285966 -0.000000012502 -687.648134607232 -0.000000321266 -687.648134740365 -0.000000133133 -687.648134753493 -0.000000013128 -687.648134754324 -0.000000000831 -687.648134754386 -0.000000000062 -687.648134754426 -0.000000000040 -687.648134754 17 6.847787492098e+02 -3.668726525239e+03 1.262631102567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39139439e+00 -3.14663281e-01 1.11543267e-02 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 8 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 -0.055393640 0.041113328 0.000050022 -0.007417508 -0.026836875 -0.000261001 0.007245776 0.004433077 0.000076602 -0.004427200 0.007172041 0.000363787 -0.007172945 0.008440526 -0.000277518 -0.000180720 -0.011030827 -0.001791732 0.007174609 0.005329597 0.002368162 0.002509075 -0.006504253 0.002968123 0.006462121 -0.000534286 -0.003538379 0.010977544 0.010484525 -0.000245451 0.003275943 0.004160766 0.000402797 0.006142672 -0.007417232 -0.000000001 0.015586540 0.004067871 0.000052530 -0.012422272 0.005202504 0.000083094 -0.017149353 -0.001933246 -0.000137851 0.034400459 -0.042220785 -0.000169003 0.000449711 -0.000907374 -0.000120592 0.001134104 -0.001759226 0.000103104 0.000222206 0.000560937 -0.000391946 0.001365802 -0.000269550 -0.000144366 -0.000061936 0.001344748 0.000689003 0.000582460 -0.000683904 -0.000460307 -0.001118537 -0.000156164 -0.000170523 0.000670286 0.000198772 0.000462986 0.004633943 0.014879319 0.000179033 0.000184549 -0.005157641 -0.000156122 -0.000987604 0.007129008 0.000125201 0.000199252 -0.002325686 -0.000023882 0.013542093 -0.007450868 0.000053007 -0.010427431 0.000670898 -0.000088775 0.055393640 0.010988321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.654899492472 -687.654933224424 -0.000033731952 -687.654912833271 0.000020391153 -687.654951716718 -0.000038883447 -687.654975662657 -0.000023945940 -687.654975279251 0.000000383406 -687.654976074209 -0.000000794957 -687.654976100204 -0.000000025995 -687.654976164329 -0.000000064125 -687.654976165028 -0.000000000698 -687.654976165128 -0.000000000100 -687.654976165183 -0.000000000055 -687.654976165126 0.000000000057 -687.654976165 13 6.842019906120e+02 -3.652121607337e+03 1.254682955853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.715838 -14.043172 -14.009063 -9.992030 -9.939843 -9.937067 -9.914871 -9.909260 -9.907267 -9.905125 -9.904778 -9.903874 -9.902153 -9.899655 -9.896300 -9.895113 -0.928275 -0.898765 -0.813302 -0.766760 -0.756601 -0.707417 -0.685463 -0.666584 -0.649803 -0.598992 -0.571853 -0.546205 -0.534768 -0.517103 -0.493515 -0.489153 -0.474796 -0.442338 -0.431637 -0.414730 -0.395797 -0.389336 -0.382070 -0.377714 -0.367913 -0.357708 -0.353484 -0.352549 -0.345160 -0.331542 -0.320999 -0.302837 -0.294994 -0.287158 -0.282640 -0.282142 -0.242923 -0.215506 -0.198175 -0.189780 -0.176933 -0.056129 -0.035206 0.023567 0.044475 0.048436 0.055832 0.082669 0.094663 0.096758 0.104943 0.114065 0.124882 0.129074 0.139922 0.144743 0.153745 0.159825 0.169786 0.174464 0.178685 0.184312 0.184579 0.201564 0.202330 0.206603 0.215907 0.224127 0.236815 0.238734 0.255679 0.256573 0.264107 0.274081 0.275855 0.289304 0.294473 0.300145 0.304215 0.317893 0.324733 0.339202 0.342118 0.353922 0.356985 0.369356 0.372908 0.376113 0.382002 0.392243 0.396574 0.400414 0.404938 0.415247 0.418672 0.424655 0.434785 0.445495 0.458255 0.474091 0.481710 0.496887 0.506438 0.510312 0.522789 0.533212 0.539560 0.545459 0.566110 0.587610 0.600237 0.610958 0.620236 0.632613 0.636683 0.652712 0.683381 0.720485 0.733204 0.790777 0.800783 0.822252 0.828344 0.834394 0.856892 0.879239 0.894645 0.905814 0.945057 0.953409 0.961451 0.967791 0.995127 1.006723 1.030295 1.050971 1.066640 1.077895 1.095633 1.105922 1.114284 1.128673 1.132350 1.149216 1.177576 1.194180 1.237329 1.265253 1.271925 1.327132 1.365087 1.417643 1.433578 1.447808 1.506627 1.717766 22.311606 22.496390 22.518820 22.567144 22.595620 22.609775 22.614604 22.651026 22.676364 22.685195 22.739043 22.778254 22.832370 31.469333 31.520198 41.578502 29.117849 22.044925 22.045882 15.957709 15.953802 15.955117 15.957298 15.953679 15.954436 15.954866 15.952044 15.958697 15.957596 15.958565 15.953103 15.954834 2.465719 1.809259 2.137072 1.552458 1.434381 1.528853 1.592664 1.594090 1.644666 1.431714 1.644701 1.491325 1.494321 1.642755 1.362231 1.295785 1.443247 1.444066 1.221918 1.218424 1.257514 0.992422 1.380529 1.152841 1.278623 1.487442 1.291562 1.448866 1.751072 1.149590 1.882782 1.452911 1.157382 1.378934 1.306120 1.379345 1.151514 1.942164 1.463561 2.373483 1.342285 1.676311 1.586704 1.651939 1.844740 1.345859 1.350774 1.136099 1.100151 1.065435 1.125496 1.249678 1.288053 1.612544 1.394349 1.376155 1.195034 0.972446 1.382334 1.349138 1.071292 1.233676 1.757752 1.610461 1.433747 2.054292 1.388088 1.500374 1.461515 1.331911 1.500293 1.383257 1.431667 1.453950 1.307727 1.595692 1.534292 1.684241 1.333218 1.393061 1.566515 1.299353 1.632456 1.876231 2.067789 1.801281 1.636408 2.040716 1.529039 2.016228 1.597669 2.094742 1.632234 2.072560 2.336067 2.238729 1.940557 1.952742 2.301981 2.379945 2.487013 1.905958 1.790058 2.782821 1.862036 2.102933 2.212565 2.123843 1.819195 2.204540 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85921 0.97109 0.85853 1.10710 1.23429 1.03684 0.28018 0.41475 0.39300 1.15912 0.83112 0.82189 0.75130 0.97321 0.99004 1.15999 0.14062 0.17640 0.47028 1.15912 0.83129 0.82366 0.73304 0.99083 0.96251 1.18911 0.21823 0.18269 0.55221 1.17425 0.81388 0.73782 0.43492 0.89040 0.89922 0.83594 -0.12503 -0.03716 0.23912 1.17436 0.81398 0.75239 0.37021 0.89672 0.84256 0.82739 -0.07747 -0.02057 0.22607 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0.51495 0.27647 0.49342 0.20604 0.51933 0.27939 0.51486 0.25260 0.50866 0.21410 0.49595 0.19042 0.48861 0.17945 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 O 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 -0.287510 -0.473968 -0.642698 0.136644 0.194349 -0.510685 -0.503926 -0.412104 -0.399704 0.142713 0.212053 -0.534898 -0.355932 0.332947 -0.384973 0.114255 0.216111 0.216043 0.220586 0.226586 0.208273 0.206848 0.213251 0.208578 0.300545 0.201277 0.232540 0.277233 0.313628 0.331936 0.00000 2.46626717e+00 -3.97695617e-01 5.18787512e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2686 -1.0108 0.0013 6.3496 -106.3998 -72.5826 -98.2817 13.1257 0.1785 0.6048 -13.9784 19.8388 -5.8604 13.1257 0.1785 0.6048 132.7630 19.0299 0.0215 -29.3170 -31.5912 0.4313 -0.4476 2.5789 -0.4594 -0.3212 -5212.9630 -936.6154 -141.1137 225.9164 5.3841 120.3767 3.1159 -2.0738 -1.5364 -783.2236 -822.7421 -227.7333 6.0042 -1.6558 -3.8907 0 -687.6549762 3.033E-9 1.226E-4 -10.3926334,14.7496628,-4.3570293,9.7586338,0.1327082,0.4496454 C01 [X(C13H14N2O1)] 2.4662672 -0.3976956 0.0005188 @ -0.000119597 -0.000014097 0.000061771 0.000148305 0.000363654 0.000092443 -0.000303046 -0.000369736 0.000028886 0.000021193 0.000134231 -0.000079237 0.000090453 -0.000283923 -0.000034310 0.000016567 0.000191118 0.000122825 -0.000120451 -0.000054990 -0.000051700 -0.000042391 -0.000001835 -0.000107470 -0.000049224 0.000039775 0.000097784 0.000122738 -0.000149227 0.000049210 -0.000022949 -0.000037474 -0.000043452 0.000032331 -0.000020976 -0.000021203 -0.000071530 0.000032174 0.000009621 -0.000340719 0.000207549 0.000049386 0.000083275 -0.000021729 -0.000012414 0.000484728 0.000256328 -0.000144043 -0.000006923 -0.000025749 -0.000025537 0.000012084 -0.000044306 -0.000012369 0.000002189 -0.000014301 0.000007325 0.000018871 0.000037663 0.000004361 0.000023700 -0.000061787 0.000021808 -0.000009849 0.000000745 0.000044738 0.000064775 -0.000024443 -0.000021891 -0.000026098 -0.000022894 -0.000038632 -0.000061287 -0.000136792 -0.000018564 0.000046102 0.000197619 0.000022770 0.000034627 -0.000071339 -0.000006929 0.000016317 -0.000043045 0.000002120 -0.000232610 -0.000033111 -0.000004417 0.000188417 -0.000029103 0.000007120 200.1518999999999 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244183 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21458.inp" -scrdir="/scratch/" chk=000244183-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244183 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 16 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 15.9949146 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 0 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 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| 0.000495 0.000124 0.024731 0.004255 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.918512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.5817184276 188 440 188 57 57 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 30 30 30 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451109 0.000000 2.307673 6.468133 0.000000 6.289481 2.285294 5.491345 0.000000 7.077252 1.409618 6.627322 1.394207 0.000000 7.126652 3.730648 5.866826 1.510813 2.548678 0.000000 8.579903 2.581551 8.041139 2.584601 1.504446 3.095490 0.000000 8.581430 4.226305 7.383137 2.515105 2.836132 1.553721 2.568062 0.000000 9.145927 3.835752 8.231413 2.873917 2.491005 2.570692 1.554397 1.550293 0.000000 4.880431 2.285612 4.353874 1.451361 2.289592 2.687762 3.756040 3.923767 4.291831 0.000000 5.054430 1.397326 5.167365 2.330638 2.290061 3.816227 3.738477 4.751211 4.726821 1.443703 0.000000 3.729392 3.616579 2.939886 2.637000 3.690126 3.410163 5.125458 4.858555 5.479228 1.415558 2.463427 0.000000 4.224142 2.554457 4.949013 3.680963 3.677006 5.116611 5.077530 6.140863 6.129441 2.498087 1.411726 2.879060 0.000000 2.434273 4.187951 2.477562 3.862274 4.666564 4.803992 6.163798 6.213476 6.719607 2.446185 2.812783 1.416040 2.476757 0.000000 2.819680 3.763254 3.748628 4.251100 4.645702 5.492441 6.128385 6.740063 6.978079 2.830017 2.409850 2.466081 1.404755 1.430649 0.000000 1.272611 5.693573 1.388761 5.202353 6.125625 5.924400 7.610050 7.403912 8.051028 3.857042 4.314849 2.578254 3.808733 1.505734 2.491786 0.000000 6.868117 4.390179 5.397241 2.167432 3.357336 1.108303 4.004903 2.190897 3.515429 2.951153 4.235298 3.298156 5.407725 4.689492 5.567078 5.631215 0.000000 7.230160 4.295197 5.847181 2.163710 3.185964 1.110445 3.691353 2.190866 2.950538 3.115609 4.290281 3.631514 5.518576 5.006028 5.788018 6.015013 1.774297 0.000000 9.072749 2.831532 8.705483 3.386604 2.168486 4.004820 1.108862 3.516320 2.196278 4.392347 4.119423 5.782646 5.342749 6.704850 6.505315 8.177392 4.991700 4.411081 0.000000 9.038690 3.006006 8.555213 3.215843 2.159665 3.687935 1.110462 2.946648 2.192301 4.309468 4.194645 5.662863 5.465146 6.653490 6.555350 8.098687 4.406665 4.473190 1.778297 0.000000 8.755065 4.365986 7.618951 2.884309 3.079762 2.185978 2.779707 1.108531 2.178591 4.184392 4.916676 5.118282 6.266974 6.416104 6.890240 7.606599 2.438355 3.087357 3.835275 2.730005 0.000000 9.292593 5.294116 7.887734 3.462385 3.898675 2.191451 3.522607 1.106472 2.189117 4.818407 5.762944 5.591936 7.137891 6.990430 7.644755 8.071974 2.594555 2.439418 4.357977 3.890438 1.781686 0.000000 9.151740 4.105049 8.213542 3.113805 2.861040 2.784870 2.185013 2.180373 1.107871 4.433419 4.902607 5.545114 6.262015 6.769534 7.058700 8.060392 3.837256 2.738295 2.440674 3.087430 3.090659 2.545918 0.000000 10.222442 4.716606 9.288679 3.935676 3.439307 3.526882 2.187566 2.193022 1.106196 5.356321 5.721371 6.551076 7.114519 7.792616 8.019203 9.127005 4.357538 3.896693 2.597929 2.436919 2.545138 2.485640 1.782582 0.000000 7.070440 1.018098 7.321245 3.262060 2.162444 4.652146 2.880646 4.951322 4.324538 3.271447 2.154383 4.547380 2.921494 4.948092 4.280206 6.438471 5.349536 5.210066 2.816480 3.142203 5.032225 6.021429 4.605423 5.061892 0.000000 4.115050 4.452605 2.661428 2.947185 4.226659 3.209883 5.531770 4.731180 5.591331 2.167203 3.453881 1.097149 3.976044 2.201831 3.473068 2.851272 2.850422 3.290566 6.279184 6.085849 5.036533 5.282179 5.625029 6.637204 5.435115 0.000000 4.861008 2.903717 5.901798 4.523429 4.230783 6.010803 5.480724 6.893303 6.700445 3.497066 2.195122 3.974654 1.095621 3.469615 2.177821 4.669597 6.374594 6.437147 5.579668 5.786191 6.978037 7.930157 6.847323 7.617053 2.884464 5.071662 0.000000 2.412371 4.709332 4.000614 5.345229 5.691558 6.576959 7.156322 7.833030 8.054565 3.923361 3.418088 3.435020 2.182861 2.160798 1.094528 2.618075 6.612624 6.845699 7.477468 7.553160 7.962574 8.735320 8.120549 9.089422 5.093603 4.351793 2.530491 0.000000 3.240545 6.242058 1.016456 4.942818 6.189283 5.103604 7.526394 6.613835 7.559547 4.002100 5.050811 2.625774 5.114953 2.693973 4.104215 2.126445 4.564900 5.044122 8.251028 8.056319 6.879447 7.035010 7.541100 8.593513 7.167485 1.998967 6.149545 4.582608 0.000000 2.502705 7.468010 1.018892 6.501782 7.646195 6.817229 9.057371 8.331317 9.218546 5.371954 6.149029 3.958525 5.831343 3.397146 4.551645 2.064623 6.295689 6.755624 9.721163 9.566382 8.560180 8.785577 9.183276 10.270490 8.302996 3.633812 6.728441 4.617281 1.755579 0.000000 C13H14N2O 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,6,7,15,13,12,14,4,10,5,11,16,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:30O1NNC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s2s10;s10;s11;s12;s13s14;s1s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2830921 0.2825981 0.2339025 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= 7750 NPrTT= 39718 LenC2= 7028 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.337895056832 -687.266913167593 0.070981889240 -687.512762995973 -0.245849828381 -687.568149006360 -0.055386010387 -687.647003281330 -0.078854274970 -687.653287056186 -0.006283774856 -687.654771780056 -0.001484723871 -687.654952507338 -0.000180727282 -687.654964171219 -0.000011663881 -687.654965394651 -0.000001223432 -687.654989680852 -0.000024286201 -687.654989974785 -0.000000293933 -687.654989831346 0.000000143439 -687.654990055302 -0.000000223956 -687.654990067739 -0.000000012437 -687.654990068018 -0.000000000279 -687.654990068095 -0.000000000078 -687.654990068112 -0.000000000017 -687.654990068 18 6.842019352291e+02 -3.652121592562e+03 1.254682948837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 5.52D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 2.05D+02 2.61D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 8.56D-01 7.63D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 4.99D-04 2.37D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 7.02D-08 4.27D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 6.22D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.55D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.886 -4.331 161.780 0.298 -1.023 79.304 441.160 -12.411 333.206 1.901 -4.441 129.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.500S 2018-01-25T00:12:49.000+01:00 -18.71584 -14.04317 -14.00906 -9.99203 -9.93984 -9.93707 -9.91487 -9.90926 -9.90727 -9.90513 -9.90478 -9.90388 -9.90216 -9.89966 -9.89630 -9.89511 -0.92827 -0.89876 -0.81330 -0.76676 -0.75660 -0.70742 -0.68546 -0.66658 -0.64980 -0.59899 -0.57185 -0.54621 -0.53477 -0.51710 -0.49352 -0.48915 -0.47480 -0.44234 -0.43164 -0.41473 -0.39580 -0.38934 -0.38207 -0.37771 -0.36791 -0.35771 -0.35348 -0.35255 -0.34516 -0.33154 -0.32100 -0.30284 -0.29499 -0.28716 -0.28264 -0.28214 -0.24292 -0.21551 -0.19818 -0.18978 -0.17693 -0.05613 -0.03521 0.02357 0.04448 0.04844 0.05583 0.08267 0.09466 0.09676 0.10494 0.11407 0.12488 0.12907 0.13992 0.14474 0.15374 0.15982 0.16979 0.17446 0.17868 0.18431 0.18458 0.20156 0.20233 0.20660 0.21591 0.22413 0.23681 0.23873 0.25568 0.25657 0.26411 0.27408 0.27585 0.28930 0.29447 0.30014 0.30421 0.31789 0.32473 0.33920 0.34212 0.35392 0.35698 0.36936 0.37291 0.37611 0.38200 0.39224 0.39657 0.40041 0.40494 0.41525 0.41867 0.42465 0.43478 0.44549 0.45826 0.47409 0.48171 0.49689 0.50644 0.51031 0.52279 0.53321 0.53956 0.54546 0.56611 0.58761 0.60023 0.61096 0.62023 0.63261 0.63668 0.65271 0.68338 0.72048 0.73320 0.79078 0.80078 0.82225 0.82834 0.83439 0.85689 0.87923 0.89464 0.90582 0.94506 0.95341 0.96145 0.96779 0.99513 1.00672 1.03029 1.05097 1.06664 1.07789 1.09563 1.10592 1.11428 1.12867 1.13235 1.14921 1.17757 1.19418 1.23733 1.26525 1.27192 1.32713 1.36509 1.41764 1.43358 1.44781 1.50663 1.71776 22.31160 22.49639 22.51882 22.56714 22.59562 22.60977 22.61460 22.65103 22.67636 22.68519 22.73904 22.77825 22.83237 31.46933 31.52020 41.57850 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 O 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 -0.287505 -0.473969 -0.642696 0.136605 0.194351 -0.510664 -0.503918 -0.412131 -0.399698 0.142696 0.212071 -0.534900 -0.355915 0.332933 -0.384980 0.114252 0.216113 0.216049 0.220586 0.226590 0.208284 0.206853 0.213255 0.208577 0.300545 0.201278 0.232538 0.277238 0.313628 0.331934 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 O N N C C C C C C C C C C C C C -0.287505 -0.173424 0.002866 0.136605 0.194351 -0.078501 -0.056741 0.003005 0.022133 0.142696 0.212071 -0.333623 -0.123376 0.332933 -0.107742 0.114252 0.00000 -2.46167157e+00 -4.25343915e-01 7.53398237e-04 2.41886012e+02 -4.33092956e+00 1.61780397e+02 2.98426047e-01 -1.02252808e+00 7.93037463e+01 -37.0789 -15.2544 -8.0143 -0.0007 0.0002 0.0007 2.4633 63.5259 93.0417 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 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 -37.0220 63.5168 93.0224 122.7681 164.4983 183.7401 240.2023 283.6724 309.3693 317.3121 333.6677 400.0907 408.6089 438.4448 463.5477 467.6411 514.8809 519.0708 538.5750 552.4922 596.6341 603.0155 635.5219 666.9913 687.8895 735.4499 759.9495 767.2830 822.3006 826.1155 838.8200 861.1995 874.7776 907.4800 908.7640 965.3214 978.4514 996.5434 1042.8148 1078.2977 1088.3232 1097.0741 1131.7650 1133.1581 1150.9558 1160.7540 1209.8365 1235.4066 1244.8002 1256.7290 1282.9872 1288.8944 1328.6147 1335.2537 1339.6531 1351.4667 1363.7649 1415.6795 1440.5225 1458.4862 1464.2601 1467.2057 1468.2727 1475.6510 1480.7076 1568.6134 1584.6702 1601.2387 1628.6271 1633.6004 2951.8232 2953.0502 2979.6771 2984.1868 3004.7451 3006.4607 3043.9121 3053.2688 3115.8033 3133.5186 3165.3191 3534.1556 3600.9094 3688.5875 4.4210 3.7767 3.2898 4.8967 3.2035 2.9036 4.9616 2.3491 5.0399 3.1688 3.0490 2.1671 3.7154 4.3445 1.7472 1.9493 1.2684 3.3526 1.5409 4.3946 3.9415 2.0907 4.0192 2.8049 4.7085 4.3359 3.4786 4.9333 1.9500 2.2711 1.5145 2.6794 1.7814 3.1766 1.4992 2.2260 1.3326 2.9191 2.1878 1.8260 2.0133 2.3802 1.1526 1.3784 1.4428 2.8545 1.4583 1.3098 2.1696 1.3107 1.6027 1.6716 1.9034 1.4456 1.4063 2.1437 3.1650 4.9507 2.4740 1.1573 1.7302 1.3016 1.6893 1.1367 3.9077 3.6201 3.4803 5.9538 1.9175 6.5925 1.0614 1.0626 1.0658 1.0670 1.0920 1.0938 1.0993 1.1043 1.0905 1.0895 1.0949 1.0445 1.0804 1.1037 0.0036 0.0090 0.0168 0.0435 0.0511 0.0578 0.1687 0.1114 0.2842 0.1880 0.2000 0.2044 0.3655 0.4921 0.2212 0.2512 0.1981 0.5322 0.2633 0.7904 0.8267 0.4479 0.9564 0.7352 1.3127 1.3818 1.1837 1.7112 0.7769 0.9132 0.6279 1.1708 0.8032 1.5413 0.7295 1.2221 0.7517 1.7080 1.4018 1.2509 1.4050 1.6878 0.8699 1.0428 1.1261 2.2660 1.2576 1.1778 1.9807 1.2197 1.5544 1.6362 1.9796 1.5186 1.4870 2.3069 3.4682 5.8459 3.0248 1.4505 2.1857 1.6509 2.1458 1.4584 5.0478 5.2481 5.1492 8.9941 2.9967 10.3656 5.4487 5.4597 5.5754 5.5984 5.8087 5.8249 6.0009 6.0653 6.2377 6.3031 6.4632 7.6868 8.2536 8.8475 17.5751 0.6833 0.2005 1.9799 1.9784 2.5401 14.1751 0.3810 0.0900 0.6465 0.2378 4.3321 2.6797 1.9180 69.5002 74.4036 62.2888 5.1027 120.8773 10.5398 11.8976 8.5212 17.8828 1.1685 2.1197 57.4158 9.8620 2.7600 3.2973 1.4265 26.7403 2.8110 27.3225 1.7649 0.6058 4.2876 1.1113 2.9337 4.0063 0.2497 0.0623 2.7179 0.5325 32.1211 1.8221 13.6148 1.8675 9.5025 12.7149 4.0793 1.1220 15.1097 30.9505 8.3147 5.4594 129.4275 233.4452 0.7476 37.5709 0.9922 6.8468 13.6708 9.4798 7.1524 60.5054 166.3806 23.8654 4.1830 225.5711 36.6707 61.7772 30.3656 28.2773 22.7436 79.0678 8.0383 76.6590 63.0688 22.3592 10.3920 6.4176 32.1234 52.8378 29.6529 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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