Gaussian 09 GINC-KIMIK2072 CBGUSER 000218115 EM64L-G09RevD.01 11-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 242.1686999999999 0 1 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6725.inp" -scrdir="/scratch/" chk=000218115.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 000218115 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 8 9 8 10 23 10 11 26 9 10 7 8 9 20 13 21 22 12 24 25 14 15 19 27 16 28 17 29 18 30 18 31 32 33 34 1.2413 1.2509 1.4033 1.4161 1.0254 1.3693 1.4857 1.0213 1.4016 1.3291 1.5754 1.5233 1.551 1.1071 1.5146 1.1038 1.1065 1.5199 1.105 1.105 1.4179 1.4194 1.3565 1.1015 1.4136 1.0968 1.4129 1.0971 1.4141 1.0955 1.4148 1.0956 1.0956 1.0962 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 10 11 9 7 7 7 8 8 9 6 6 6 13 13 21 1 1 3 2 2 5 3 3 4 4 4 4 12 12 24 11 11 14 7 7 19 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 13 13 33 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 23 23 11 26 26 10 8 9 20 9 20 20 13 21 22 21 22 22 3 6 6 5 6 6 4 5 5 12 24 25 24 25 25 14 15 15 19 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 34 122.9488 115.7376 121.2965 121.3443 121.1665 117.4884 119.5965 110.3434 110.052 105.8672 116.3178 106.7123 106.9202 113.6454 106.4739 107.1575 110.7689 109.9336 108.6598 120.1925 124.0625 115.7413 121.5627 118.4356 119.9915 115.694 124.7453 119.5561 109.9202 108.6431 108.2375 111.6188 111.9226 106.3481 120.591 120.4742 118.9307 124.5696 116.1369 119.2873 120.6166 119.4777 119.9037 120.5864 119.5076 119.901 120.0433 119.9025 120.0536 120.0538 119.9164 120.0277 119.7688 120.128 120.1018 121.6626 121.4233 116.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 23 23 8 8 23 23 11 11 26 26 10 10 10 26 26 26 10 10 9 9 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 8 8 20 20 6 6 21 21 22 22 4 4 24 24 25 25 11 11 15 15 11 11 14 14 7 7 27 27 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 6 1 6 4 5 4 5 3 5 3 5 12 24 25 12 24 25 2 6 3 4 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 2 5 2 5 2 5 19 27 19 27 19 27 14 15 14 15 14 15 16 28 16 28 17 29 17 29 33 34 33 34 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -178.3281 2.3391 0.1852 -179.1476 -177.9085 2.8698 3.6588 -175.5629 -179.1615 0.1033 1.1712 -179.5641 -177.4878 60.1113 -54.9723 2.1913 -120.2096 124.7069 176.43 -4.7506 -1.5436 179.2627 -58.8474 178.9345 62.7998 70.8466 -51.3715 -167.5062 -173.9496 63.8324 -52.3024 -60.9462 118.3577 172.8003 -7.8958 53.6224 -127.0737 61.8814 -116.9746 -171.7193 9.4248 -52.6541 128.4899 -110.5281 70.389 9.282 -169.8009 129.383 -49.6999 -97.7588 81.5 22.8626 -157.8786 141.9319 -38.8092 179.1985 -1.312 -0.0716 179.4178 -179.0953 1.7247 0.1758 -179.0043 -179.4246 0.8783 -0.3686 179.9343 -0.108 179.6085 -179.5953 0.1213 -0.1004 -179.5728 179.0765 -0.3959 0.1845 179.7447 -179.5316 0.0286 -0.0811 -179.6414 179.3907 -0.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8955 LenP2D= 28801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00375 0.00499 0.00529 0.00570 0.01076 0.01171 0.01301 0.01357 0.01439 0.01549 0.01850 0.01874 0.01881 0.01895 0.01897 0.01902 0.01905 0.01907 0.01923 0.02036 0.02074 0.02665 0.02666 0.03789 0.04025 0.04319 0.05082 0.05469 0.05663 0.06179 0.06370 0.09279 0.09580 0.12866 0.12973 0.15799 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.17660 0.18921 0.21899 0.21990 0.22000 0.22000 0.22004 0.22049 0.23474 0.23587 0.24931 0.24987 0.24999 0.25020 0.25600 0.26495 0.27218 0.28821 0.30373 0.30899 0.32950 0.32978 0.33133 0.33139 0.33263 0.33512 0.33925 0.34010 0.34035 0.34036 0.34112 0.34175 0.34178 0.34187 0.39531 0.39578 0.41343 0.41475 0.42811 0.43018 0.43344 0.43496 0.43556 0.44135 0.44372 0.51251 0.53670 0.58065 0.70406 0.83868 RFO step: Lambda=-5.92511205D-07. 1 2 3 0.00181528 0.00000177 0.00000000 0.00000222 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.38113 2.38439 2.65922 2.67551 1.93746 2.58837 2.80740 1.92979 2.65329 2.51097 2.97625 2.88136 2.93278 2.09233 2.86217 2.08583 2.09101 2.87231 2.08822 2.08797 2.67947 2.68216 2.56337 2.08168 2.67140 2.07271 2.67008 2.07310 2.67227 2.07018 2.67368 2.07032 2.07038 2.07141 2.07266 2.14682 2.01979 2.11631 2.11791 2.11479 2.05048 2.08860 1.92492 1.92065 1.84797 2.03190 1.86225 1.86527 1.98272 1.85880 1.86996 1.93314 1.91902 1.89691 2.09979 2.16520 2.01816 2.12211 2.06736 2.09356 2.01918 2.17749 2.08645 1.91852 1.89661 1.88870 1.94791 1.95358 1.85610 2.10459 2.10283 2.07569 2.17413 2.02722 2.08174 2.10522 2.08526 2.09267 2.10462 2.08574 2.09274 2.09511 2.09273 2.09534 2.09538 2.09292 2.09485 2.09035 2.09663 2.09618 2.12337 2.11915 2.04065 -3.11159 0.03806 0.00565 -3.12788 -3.10812 0.04610 0.05914 -3.06983 -3.12528 0.00439 0.01094 3.14061 -3.09511 1.05173 -0.95684 0.05166 -2.08469 2.18993 3.08446 -0.07651 -0.02498 3.12969 -1.03933 3.11107 1.08353 1.22577 -0.90702 -2.93456 -3.04764 1.10276 -0.92478 -1.05692 2.07627 3.02227 -0.12773 0.94236 -2.20763 1.06888 -2.05393 -3.00817 0.15220 -0.92990 2.23047 -1.92318 1.23340 0.16789 -2.95872 2.26472 -0.86189 -1.70242 1.42609 0.40326 -2.75141 2.48134 -0.67333 3.12744 -0.02332 -0.00128 3.13116 -3.12574 0.02984 0.00299 -3.12462 -3.13256 0.01514 -0.00639 3.14131 -0.00177 3.13474 -3.13417 0.00235 -0.00165 -3.13417 3.12590 -0.00661 0.00313 3.13707 -3.13338 0.00056 -0.00143 -3.13537 3.13107 -0.00287 -0.00033 -0.00017 -0.00003 0.00001 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00006 0.00003 0.00004 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00004 0.00008 -0.00004 0.00007 -0.00004 0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 -0.00005 -0.00002 0.00033 -0.00015 0.00012 -0.00005 -0.00002 0.00001 0.00011 -0.00019 0.00010 0.00027 0.00010 0.00006 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00010 0.00010 0.00001 0.00001 -0.00007 -0.00001 0.00001 0.00008 0.00014 0.00011 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00008 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00007 -0.00005 -0.00065 0.00023 -0.00016 -0.00004 0.00004 -0.00001 -0.00024 0.00034 -0.00005 -0.00044 -0.00008 -0.00010 0.00003 -0.00007 -0.00008 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00017 -0.00050 0.00034 0.00008 -0.00004 -0.00005 0.00022 0.00019 0.00029 -0.00025 -0.00013 -0.00004 -0.00011 -0.00022 -0.00030 -0.00009 0.00012 0.00014 0.00037 0.00016 -0.00055 0.00036 0.00000 -0.00015 0.00016 0.00037 -0.00051 0.00015 0.00005 0.00017 -0.00022 -0.00011 0.00008 0.00002 -0.00006 0.00006 0.00000 -0.00008 -0.00002 0.00010 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00007 -0.00022 0.00016 0.00002 -0.00003 0.00000 0.00011 0.00022 0.00013 -0.00006 -0.00010 -0.00020 -0.00001 -0.00012 -0.00016 0.00005 0.00004 0.00005 0.00014 0.00006 -0.00025 0.00012 -0.00001 -0.00002 0.00005 0.00015 -0.00021 0.00006 0.00001 0.00010 -0.00013 -0.00005 0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00004 0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00351 0.00222 -0.00318 0.00255 -0.00122 -0.00167 -0.00156 -0.00201 -0.00010 0.00032 -0.00134 -0.00091 0.00127 0.00126 0.00125 0.00245 0.00245 0.00244 0.00021 0.00152 -0.00036 -0.00083 0.00029 0.00042 0.00031 0.00043 0.00057 0.00046 0.00045 0.00058 0.00047 0.00526 -0.00071 0.00496 -0.00100 0.00519 -0.00078 0.00012 -0.00115 0.00046 -0.00081 0.00014 -0.00113 0.00114 0.00102 0.00088 0.00077 0.00112 0.00101 0.00031 0.00032 0.00042 0.00042 0.00044 0.00044 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00012 -0.00035 -0.00001 -0.00023 0.00003 0.00002 0.00007 0.00005 0.00004 0.00003 0.00008 0.00007 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 2.38101 2.38432 2.65891 2.67559 1.93742 2.58828 2.80742 1.92980 2.65317 2.51112 2.97629 2.88120 2.93279 2.09230 2.86220 2.08581 2.09096 2.87230 2.08825 2.08794 2.67948 2.68215 2.56340 2.08167 2.67140 2.07271 2.67008 2.07309 2.67227 2.07018 2.67368 2.07032 2.07038 2.07142 2.07267 2.14688 2.01957 2.11647 2.11793 2.11476 2.05048 2.08871 1.92513 1.92079 1.84790 2.03180 1.86205 1.86526 1.98260 1.85864 1.87001 1.93318 1.91907 1.89706 2.09986 2.16496 2.01828 2.12210 2.06734 2.09361 2.01933 2.17729 2.08651 1.91853 1.89671 1.88857 1.94786 1.95363 1.85611 2.10456 2.10286 2.07570 2.17410 2.02718 2.08181 2.10522 2.08527 2.09266 2.10461 2.08574 2.09275 2.09510 2.09273 2.09534 2.09538 2.09292 2.09485 2.09035 2.09664 2.09617 2.12335 2.11915 2.04067 -3.11510 0.04029 0.00246 -3.12534 -3.10934 0.04443 0.05758 -3.07184 -3.12539 0.00471 0.00960 3.13970 -3.09385 1.05298 -0.95559 0.05411 -2.08224 2.19237 3.08467 -0.07499 -0.02534 3.12886 -1.03904 3.11149 1.08384 1.22621 -0.90645 -2.93410 -3.04719 1.10334 -0.92431 -1.05166 2.07557 3.02723 -0.12873 0.94755 -2.20841 1.06900 -2.05509 -3.00772 0.15138 -0.92977 2.22933 -1.92205 1.23442 0.16877 -2.95795 2.26584 -0.86088 -1.70210 1.42641 0.40367 -2.75099 2.48178 -0.67289 3.12743 -0.02336 -0.00129 3.13110 -3.12576 0.02978 0.00297 -3.12468 -3.13269 0.01479 -0.00640 3.14108 -0.00174 3.13476 -3.13410 0.00240 -0.00161 -3.13414 3.12598 -0.00655 0.00312 3.13705 -3.13338 0.00056 -0.00146 -3.13539 3.13106 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000036 0.005766 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614756e-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 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 8 9 8 10 23 10 11 26 9 10 7 8 9 20 13 21 22 12 24 25 14 15 19 27 16 28 17 29 18 30 18 31 32 33 34 1.26 1.2618 1.4072 1.4158 1.0253 1.3697 1.4856 1.0212 1.4041 1.3287 1.575 1.5248 1.552 1.1072 1.5146 1.1038 1.1065 1.52 1.105 1.1049 1.4179 1.4193 1.3565 1.1016 1.4136 1.0968 1.4129 1.097 1.4141 1.0955 1.4148 1.0956 1.0956 1.0961 1.0968 -DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 10 10 11 9 7 7 7 8 8 9 6 6 6 13 13 21 1 1 3 2 2 5 3 3 4 4 4 4 12 12 24 11 11 14 7 7 19 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 13 13 33 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 23 23 11 26 26 10 8 9 20 9 20 20 13 21 22 21 22 22 3 6 6 5 6 6 4 5 5 12 24 25 24 25 25 14 15 15 19 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 34 123.0035 115.7257 121.2558 121.3471 121.1686 117.4836 119.6682 110.2896 110.0453 105.8806 116.4192 106.6991 106.8721 113.6014 106.5016 107.1408 110.7606 109.9518 108.6852 120.3091 124.057 115.6321 121.588 118.4511 119.9519 115.6903 124.7611 119.5447 109.923 108.6677 108.2147 111.6068 111.9317 106.3464 120.5843 120.4833 118.9283 124.5684 116.151 119.2751 120.6203 119.4764 119.9012 120.5859 119.5043 119.9049 120.0407 119.9043 120.0543 120.0562 119.9155 120.0263 119.7682 120.1283 120.102 121.6599 121.4185 116.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 23 23 8 8 23 23 11 11 26 26 10 10 10 26 26 26 10 10 9 9 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 8 8 20 20 6 6 21 21 22 22 4 4 24 24 25 25 11 11 15 15 11 11 14 14 7 7 27 27 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 6 1 6 4 5 4 5 3 5 3 5 12 24 25 12 24 25 2 6 3 4 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 2 5 2 5 2 5 19 27 19 27 19 27 14 15 14 15 14 15 16 28 16 28 17 29 17 29 33 34 33 34 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -178.2811 2.181 0.3235 -179.2145 -178.0822 2.6412 3.3883 -175.8883 -179.0655 0.2514 0.6269 179.9438 -177.3369 60.2594 -54.8229 2.9598 -119.4439 125.4738 176.7268 -4.3836 -1.4312 179.3181 -59.5491 178.2511 62.0816 70.2316 -51.9681 -168.1377 -174.6169 63.1834 -52.9862 -60.5569 118.9616 173.1631 -7.3184 53.9934 -126.4881 61.2424 -117.6818 -172.3556 8.7202 -53.2796 127.7962 -110.1902 70.6684 9.6195 -169.5219 129.7588 -49.3826 -97.5414 81.7091 23.105 -157.6444 142.1702 -38.5792 179.1889 -1.3359 -0.0732 179.402 -179.0915 1.7095 0.1713 -179.0276 -179.4826 0.8674 -0.3662 179.9838 -0.1016 179.6075 -179.5745 0.1346 -0.0948 -179.5745 179.1009 -0.3788 0.1793 179.7408 -179.5294 0.032 -0.0818 -179.6434 179.3973 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821944 0.000000 2.293928 4.078165 0.000000 4.651290 4.646729 2.358363 0.000000 4.176485 2.316210 2.432530 2.331765 0.000000 2.445356 2.412101 2.479199 4.207764 2.558079 0.000000 3.068634 3.014110 3.569064 5.254156 3.617746 1.575415 0.000000 1.241348 3.743127 1.403250 3.674629 2.938593 1.523334 2.543836 0.000000 3.778049 1.250903 2.829152 3.616667 1.401640 1.551043 2.561895 2.611769 0.000000 3.597160 3.505699 1.416093 1.369340 1.329103 2.841477 3.960286 2.477093 2.360353 0.000000 6.032783 4.946819 3.751351 1.485691 2.800052 5.183105 6.172435 4.961477 4.200856 2.489758 0.000000 7.083704 6.466154 4.802339 2.460948 4.290970 6.564763 7.526241 6.134849 5.691294 3.758303 1.519943 0.000000 3.590537 3.760391 3.649442 5.007638 3.777918 2.586464 1.514559 3.045006 3.176598 3.934617 5.878887 7.095648 0.000000 7.843363 7.317134 5.612798 3.383936 5.197117 7.444521 8.569390 6.953642 6.574574 4.654952 2.552283 1.417893 8.291582 0.000000 7.614223 7.262282 5.409719 3.237696 5.102459 7.232043 7.973193 6.735780 6.459403 4.501088 2.552060 1.419360 7.283386 2.443789 0.000000 8.964846 8.709464 6.778675 4.601309 6.558092 8.753583 9.838292 8.156810 7.943179 5.930622 3.853699 2.459743 9.463132 1.413618 2.824570 0.000000 8.763044 8.662676 6.609667 4.493407 6.482339 8.572095 9.321648 7.970071 7.847049 5.809202 3.852921 2.460049 8.591062 2.824328 1.412927 2.447092 0.000000 9.382502 9.309038 7.215746 5.056031 7.109935 9.257203 10.176674 8.610932 8.503742 6.421801 4.363585 2.843724 9.597733 2.449422 2.449585 1.414114 1.414845 0.000000 4.913720 3.995058 4.612870 5.456834 4.170293 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2.181057 1.095596 10.729518 11.092033 11.839110 11.974786 7.879281 5.959023 5.965137 5.678877 10.290746 4.347972 4.347983 2.512670 2.512555 0.000000 5.566220 4.899067 5.108955 5.710590 4.771684 4.512864 3.541737 4.932287 4.541241 5.004737 6.224297 7.251282 2.145326 8.606038 7.098171 9.648742 8.328961 9.528306 1.096143 5.479076 3.774017 4.209337 5.702448 6.841823 5.499026 6.189043 2.470657 8.956546 6.175539 10.674624 8.474060 10.480126 0.000000 5.581395 3.591081 5.235657 5.951161 4.315269 3.839096 2.804955 4.805581 3.668507 4.988601 6.355490 7.633015 2.143394 8.890029 7.786631 10.091591 9.132406 10.201604 1.096807 4.596058 2.493397 3.649885 6.067350 6.688483 5.619799 6.647790 3.111876 9.036503 6.996450 11.049101 9.451827 11.226702 1.869005 0.000000 0.7975357 0.1538634 0.1516068 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= 211 211 211 211 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8948 LenP2D= 28781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.668328502654 -855.000434627775 0.667893874879 -855.668837418091 -0.668402790316 -855.924962886101 -0.256125468010 -856.030752976416 -0.105790090315 -856.078610925097 -0.047857948681 -856.082921805318 -0.004310880222 -856.083275491326 -0.000353686008 -856.083364898292 -0.000089406965 -856.083384371783 -0.000019473491 -856.083366289934 0.000018081849 -856.083365628792 0.000000661141 -856.083366680015 -0.000001051222 -856.083366689013 -0.000000008999 -856.083366726849 -0.000000037836 -856.083366730701 -0.000000003852 -856.083366730792 -0.000000000091 -856.083366730824 -0.000000000033 -856.083366730813 0.000000000011 -856.083366731 19 8.520482470505e+02 -4.631935694088e+03 1.605209224155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38786188e+00 -9.80186077e-01 1.18538840e+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 34 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012178839 -0.021617324 0.005455151 0.006146461 0.010895592 -0.007032522 -0.004787676 0.002381984 0.000031554 -0.000308027 0.000129788 0.000226137 -0.002846653 -0.001240667 0.001198691 0.000075803 0.000580174 0.000094331 -0.000342240 -0.000077264 -0.000251664 -0.006922156 0.017428376 -0.004883511 -0.003069933 -0.008566935 0.005321776 -0.000146238 -0.000085691 -0.000001070 0.000053914 -0.000103404 -0.000010321 0.000028484 0.000028237 -0.000005807 0.000050155 0.000059144 -0.000057875 0.000007404 -0.000007011 0.000011991 -0.000004331 0.000010132 -0.000017272 -0.000014530 -0.000002303 0.000010771 -0.000016824 -0.000006467 -0.000004095 -0.000005962 -0.000003222 -0.000004392 -0.000035670 -0.000004663 0.000045673 -0.000114651 0.000061062 -0.000046626 0.000098080 -0.000042038 0.000014733 0.000040690 -0.000030163 0.000058926 -0.000037790 0.000184933 -0.000032565 -0.000019230 0.000009134 -0.000006788 0.000008187 0.000002715 -0.000002386 0.000012193 0.000023978 -0.000153529 -0.000006761 0.000001252 0.000048625 0.000008042 0.000005725 0.000001954 0.000002954 -0.000008507 -0.000010139 -0.000008184 -0.000002582 -0.000006930 -0.000006743 -0.000002659 0.000005327 -0.000008294 -0.000002785 -0.000001762 -0.000016630 0.000006981 -0.000004901 0.000007317 -0.000005520 0.000008516 0.021617324 0.003676274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.083775488906 -856.083988978731 -0.000213489824 -856.083958811663 0.000030167068 -856.083993845052 -0.000035033389 -856.083986518999 0.000007326053 -856.083985311868 0.000001207131 -856.083986968705 -0.000001656837 -856.083986953714 0.000000014991 -856.083986999742 -0.000000046028 -856.083987005223 -0.000000005481 -856.083987005502 -0.000000000279 -856.083987005500 0.000000000002 -856.083987005540 -0.000000000040 -856.083987006 13 8.519318875501e+02 -4.628217020944e+03 1.603416736622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765396 -18.736468 -14.072076 -14.060689 -13.993226 -10.043950 -10.033311 -9.999882 -9.955986 -9.938084 -9.933208 -9.927285 -9.927109 -9.926738 -9.926492 -9.926237 -9.911245 -9.907689 -9.894081 -0.985473 -0.950334 -0.932520 -0.865450 -0.827506 -0.797036 -0.745648 -0.721664 -0.694620 -0.688670 -0.656641 -0.615523 -0.600361 -0.582328 -0.566651 -0.553999 -0.539971 -0.506905 -0.490435 -0.481943 -0.478932 -0.448340 -0.439862 -0.433965 -0.422432 -0.418411 -0.403215 -0.393107 -0.385414 -0.383251 -0.378745 -0.371118 -0.357899 -0.352847 -0.349541 -0.342391 -0.323894 -0.322475 -0.319094 -0.310134 -0.292466 -0.255141 -0.247447 -0.246531 -0.239078 -0.231998 -0.224591 -0.221830 -0.196393 -0.086941 -0.062677 -0.058308 -0.042469 -0.028043 0.016812 0.020830 0.061724 0.066093 0.078322 0.089625 0.100807 0.109031 0.111636 0.116961 0.122284 0.123948 0.134829 0.135616 0.143210 0.150000 0.153021 0.154533 0.158280 0.166300 0.177658 0.186177 0.189597 0.194915 0.203904 0.220080 0.221535 0.227296 0.238431 0.247836 0.251866 0.256034 0.267478 0.274510 0.281171 0.283752 0.289609 0.303292 0.305754 0.313047 0.315104 0.323578 0.327764 0.331789 0.332972 0.343126 0.346961 0.350300 0.354953 0.366413 0.371842 0.379011 0.384048 0.385710 0.391734 0.397712 0.409683 0.415463 0.417528 0.427823 0.437815 0.447353 0.460982 0.465798 0.470452 0.483238 0.491314 0.497950 0.500781 0.512534 0.532778 0.553198 0.564015 0.574187 0.584481 0.592164 0.600847 0.605406 0.614749 0.628345 0.640410 0.649434 0.656296 0.680820 0.725512 0.730988 0.740384 0.759530 0.779893 0.789409 0.797627 0.801428 0.824676 0.836640 0.859216 0.876812 0.891081 0.896516 0.902817 0.904942 0.916938 0.927540 0.964923 0.987362 1.005958 1.011640 1.019440 1.044113 1.078633 1.085575 1.101298 1.109896 1.127686 1.136251 1.145207 1.182068 1.217714 1.249823 1.273843 1.283060 1.317306 1.380216 1.403004 1.433512 1.462130 1.499134 1.686458 1.739298 22.303076 22.342847 22.386977 22.474567 22.484050 22.511860 22.531975 22.594662 22.613920 22.639403 22.643913 22.647301 22.692116 22.756583 31.428354 31.490370 31.538174 41.540257 41.577167 29.117031 29.116985 22.043584 22.045608 22.044480 15.958962 15.956856 15.956969 15.957737 15.955091 15.955470 15.954857 15.955267 15.955733 15.956120 15.956325 15.957352 15.956979 15.956846 2.328632 2.320354 2.335368 2.053176 2.138785 1.516218 1.516115 1.588042 1.606683 1.624898 1.669532 1.639968 1.652853 1.718081 1.435428 1.487225 1.543813 1.490648 1.469569 1.471265 1.199181 1.165124 1.488342 1.222210 1.310420 1.146323 1.278706 1.194167 1.780594 1.314365 1.894539 1.419917 1.449107 1.474127 2.097118 1.000169 1.364177 1.444919 1.363928 1.378930 1.526735 1.874052 1.223607 1.244619 2.308862 1.374250 1.888973 1.824602 2.348976 2.022016 1.472523 1.406682 2.214128 1.327654 1.303871 2.067525 1.587980 1.683482 1.213501 1.380184 1.439296 1.185765 1.106871 1.261874 1.208175 1.295577 1.384958 1.336127 1.565555 1.927984 1.495398 1.418928 1.570505 1.679472 1.532534 1.526314 1.502984 1.708378 0.961521 1.307601 1.236345 1.152101 1.297824 1.231765 1.363854 1.946675 1.441976 1.421864 1.561045 1.510125 1.642520 1.731913 1.853997 1.445030 1.511615 1.684767 1.605814 1.499685 1.768399 1.705480 1.757303 1.837950 1.560398 1.722733 1.678539 1.779892 1.697367 2.116407 1.841339 2.297398 1.843578 2.032741 2.175038 2.062692 2.362739 2.035625 2.518698 1.910802 1.865904 2.785307 2.158634 2.154974 2.803333 2.829938 2.236078 2.138840 2.413289 1.907993 2.136314 2.133849 2.623039 2.756165 2.121604 2.237187 2.070951 2.454179 2.088391 2.326664 2.618197 2.468220 2.553901 2.705274 2.756993 2.596065 2.536814 2.410582 2.589974 2.683161 2.798722 2.782907 2.956366 2.945692 2.957890 2.860214 2.844528 2.862649 2.993235 2.968040 2.925316 2.972848 2.967393 2.718434 2.790621 2.685409 2.634300 2.823876 2.628409 2.698132 2.577155 2.634320 2.720119 2.718266 3.175078 2.670582 2.851901 2.827861 3.408837 3.947660 3.341059 3.568454 5.161036 5.241911 57.405824 57.404701 57.400424 57.399637 57.398894 57.410149 57.406649 57.401502 57.402958 57.385922 57.380135 57.394345 57.397412 57.381351 80.072626 80.073653 80.072125 105.843111 105.842145 8.519318875501D+02 PT1453.300S 2017-12-11T13:45:13.000+01:00 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 34 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.207981 -0.202322 -0.405560 -0.386950 -0.020592 -0.327266 -0.491599 0.141765 0.010689 0.232033 -0.446914 0.376069 -0.030492 -0.394792 -0.378516 -0.221915 -0.222122 -0.231153 -0.568687 0.282815 0.252715 0.235597 0.321374 0.254152 0.260847 0.321355 0.220032 0.240968 0.244337 0.232720 0.232382 0.234946 0.213331 0.228735 0.00000 -10.04395 -10.03331 -9.99988 -9.95599 -9.93808 -9.93321 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13253 0.85914 0.97596 0.85801 1.25179 1.07736 1.04376 0.40190 0.25501 0.36464 1.13254 0.85914 0.97721 0.85844 1.26728 1.10115 0.99908 0.39792 0.29071 0.32627 1.15916 0.83107 0.82923 0.71951 0.98921 0.99608 1.13874 0.12598 0.17790 0.43763 1.15914 0.83116 0.82467 0.70896 0.96358 1.00382 1.14444 0.12917 0.20154 0.42032 1.15965 0.83040 0.87889 0.71878 0.99136 1.03724 0.94135 0.04121 0.17853 0.24329 1.17429 0.81402 0.72750 0.62339 0.88770 0.85556 0.90400 0.12980 0.05208 0.15295 1.17430 0.81419 0.72770 0.67690 0.86166 0.94455 0.85711 0.13862 0.22239 0.07338 1.17459 0.81396 0.79400 0.26221 0.83036 0.89095 0.74171 0.08902 0.09142 0.16692 1.17457 0.81402 0.79140 0.31153 0.86271 0.85260 0.75653 0.13371 0.14121 0.14660 1.17442 0.81446 0.78796 0.16039 0.86530 0.85808 0.81294 0.00577 0.13998 0.14913 1.17429 0.81418 0.73235 0.70000 0.85006 0.83214 0.96576 0.05793 0.09984 0.22048 1.17438 0.81396 0.75058 0.42287 0.89231 0.78784 0.90716 -0.14491 0.19406 -0.17398 1.17448 0.81416 0.76014 0.45071 0.76797 0.93448 0.86956 0.20397 0.01221 0.04414 1.17441 0.81405 0.75392 0.55118 0.90534 0.77022 0.92957 0.05274 0.23243 0.21040 1.17441 0.81405 0.75306 0.55094 0.91874 0.77617 0.91169 0.13941 0.23915 0.10067 1.17442 0.81415 0.75653 0.52027 0.91567 0.76985 0.91637 0.08989 0.23170 0.03305 1.17442 0.81415 0.75652 0.51958 0.90122 0.76794 0.93269 -0.00897 0.21660 0.14789 1.17443 0.81417 0.75676 0.53551 0.92672 0.76620 0.90608 0.13433 0.21611 0.00073 1.17447 0.81427 0.75689 0.59149 0.76786 0.92781 0.90709 0.27670 0.11770 0.23326 0.50443 0.21158 0.50855 0.23867 0.50890 0.25489 0.48684 0.19105 0.51006 0.23575 0.50836 0.23032 0.49173 0.18657 0.51523 0.26451 0.51510 0.24395 0.51496 0.24072 0.51530 0.25191 0.51533 0.25218 0.51518 0.24979 0.51337 0.27332 0.51115 0.25971 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 34 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.220107 -0.209743 -0.404512 -0.386800 -0.020703 -0.321296 -0.490793 0.144864 0.015128 0.231565 -0.447046 0.375738 -0.031806 -0.394274 -0.378290 -0.221913 -0.222037 -0.231040 -0.567550 0.283984 0.252776 0.236216 0.322110 0.254193 0.261311 0.321706 0.220266 0.240959 0.244324 0.232794 0.232485 0.235039 0.213314 0.229137 0.00000 -2.42604080e+00 -9.74718843e-01 1.16638411e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1664 -2.4775 2.9647 7.2768 -108.0218 -123.5652 -110.6574 4.7876 3.7680 8.8639 6.0597 -9.4838 3.4241 4.7876 3.7680 8.8639 -143.8358 37.2697 57.5778 -46.1781 4.6551 21.9160 -45.5807 -8.3510 30.1704 14.4039 -7420.6292 -1049.2465 -937.0756 313.3998 127.2770 283.3632 -43.5905 254.2097 -0.1048 -1724.7461 -1445.6416 -338.6448 66.8077 132.8836 -17.9082 0 -856.083987 5.605E-9 8.468E-5 4.5052316,-7.0509555,2.5457239,3.559485,2.8014123,6.5900743 C01 [X(C14H15N3O2)] -2.4260408 -0.9747188 1.1663841 @ -0.000073549 0.000355727 0.000063993 -0.000088354 -0.000146033 0.000043486 0.000066885 0.000106663 0.000033242 0.000102632 0.000038803 0.000038106 0.000049948 -0.000021736 -0.000062187 0.000027516 0.000017621 0.000104409 0.000072140 -0.000017403 -0.000011469 -0.000014554 -0.000532181 -0.000269322 0.000089275 0.000302924 0.000036722 -0.000190409 -0.000058324 0.000045762 -0.000007431 0.000010837 -0.000006464 0.000009081 0.000003541 0.000018945 -0.000011246 -0.000014800 0.000023434 0.000004946 -0.000003136 -0.000004229 -0.000002993 0.000002139 -0.000001258 -0.000001541 0.000001287 -0.000005953 -0.000000082 -0.000001644 -0.000005670 -0.000000377 -0.000001852 -0.000002082 -0.000025576 0.000021472 -0.000004352 -0.000022446 -0.000026184 0.000003698 -0.000004139 -0.000007856 -0.000005639 -0.000018937 0.000019116 0.000014333 0.000022885 -0.000000119 0.000025491 -0.000018081 0.000002345 -0.000009803 0.000015341 -0.000014757 -0.000008456 -0.000004265 -0.000023846 -0.000045114 0.000018311 -0.000005431 -0.000005252 -0.000001409 0.000003232 -0.000005961 -0.000001194 -0.000005663 -0.000002741 0.000000778 0.000000449 -0.000004324 -0.000001605 -0.000001141 -0.000002169 -0.000000624 -0.000001673 -0.000003917 -0.000004640 -0.000002834 0.000006819 0.000013713 0.000000457 0.000007922 242.1686999999999 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218115 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7223.inp" -scrdir="/scratch/" chk=000218115-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 000218115 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000592 0.000094 0.110519 0.029607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.309973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.7844300782 220 516 220 68 68 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 34 34 34 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 0 242.1686999999999 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852115 0.000000 2.314646 4.091853 0.000000 4.671851 4.658542 2.358387 0.000000 4.198288 2.327954 2.432150 2.331640 0.000000 2.462607 2.422071 2.482227 4.211417 2.560436 0.000000 3.076538 3.015330 3.575948 5.266516 3.625076 1.574962 0.000000 1.260040 3.757053 1.407201 3.678930 2.941700 1.524752 2.543784 0.000000 3.799274 1.261761 2.831692 3.619518 1.404060 1.551959 2.562166 2.615185 0.000000 3.618759 3.518386 1.415819 1.369704 1.328749 2.844571 3.969795 2.480963 2.363019 0.000000 6.054011 4.955895 3.751263 1.485612 2.800038 5.186536 6.186098 4.965666 4.203222 2.490036 0.000000 7.103703 6.475083 4.802372 2.460942 4.290825 6.568384 7.540428 6.139148 5.693651 3.758611 1.519961 0.000000 3.606324 3.748749 3.662774 5.026948 3.782389 2.585465 1.514596 3.050298 3.169418 3.948036 5.897918 7.116900 0.000000 7.859207 7.329201 5.610423 3.381981 5.198395 7.446213 8.580499 6.955448 6.578156 4.654328 2.552232 1.417915 8.310480 0.000000 7.636706 7.267759 5.412275 3.239728 5.100822 7.237654 7.990714 6.742486 6.460441 4.502328 2.552173 1.419339 7.308407 2.443759 0.000000 8.980011 8.721032 6.776729 4.599884 6.559046 8.755644 9.850085 8.158937 7.946570 5.930196 3.853726 2.459828 9.483556 1.413642 2.824620 0.000000 8.783963 8.668680 6.611817 4.494891 6.480974 8.577479 9.338881 7.976376 7.848325 5.810236 3.853015 2.460043 8.616537 2.824266 1.412947 2.447082 0.000000 9.400156 9.317907 7.215841 5.056054 7.109721 9.260968 10.191292 8.615149 8.506111 6.422106 4.363656 2.843778 9.621110 2.449404 2.449637 1.414105 1.414850 0.000000 4.930691 3.970623 4.627221 5.481003 4.173922 3.597149 2.542725 4.247935 3.685606 4.560998 6.064403 7.255129 1.356476 8.541801 7.315380 9.688713 8.624452 9.727363 0.000000 2.721747 2.659048 3.216389 4.990309 3.287809 1.107215 2.158881 2.126266 2.152198 3.640628 5.936681 7.332505 3.489329 8.078246 8.122283 9.411774 9.448396 10.031625 4.495416 0.000000 4.074041 2.636063 4.435441 5.882527 3.931012 2.164806 1.103776 3.468995 2.683821 4.582597 6.610070 8.037998 2.167369 9.074700 8.535847 10.389413 9.920531 10.771455 2.682890 2.457582 0.000000 2.821508 3.954744 4.025069 6.007661 4.548667 2.175344 1.106517 2.766090 3.490070 4.714016 7.062403 8.367623 2.159197 9.363819 8.806314 10.606015 10.115152 10.947491 3.301642 2.398793 1.795901 0.000000 2.493543 5.114674 1.025261 2.567368 3.344766 3.404613 4.393956 2.069749 3.855387 2.135894 4.051615 4.820724 4.356476 5.531329 5.333721 6.557602 6.389784 6.938062 5.349940 4.056006 5.334025 4.690934 0.000000 6.311601 4.699837 4.091044 2.116382 2.783419 5.237935 6.386969 5.183710 4.107129 2.785918 1.105038 2.183662 6.336940 2.692977 3.447038 4.092909 4.624286 4.883365 6.537494 5.823274 6.697390 7.273487 4.497978 0.000000 6.288218 4.625471 4.071121 2.110459 2.702908 5.129056 5.903655 5.135861 4.019762 2.743148 1.104908 2.187609 5.469077 3.400152 2.760999 4.592192 4.140267 4.889465 5.407644 5.967060 6.223768 6.867820 4.522360 1.768953 0.000000 4.732186 5.564967 2.544004 1.021205 3.261906 4.786554 5.812772 3.950315 4.449032 2.089692 2.156428 2.530180 5.500702 3.303831 3.113837 4.319719 4.174353 4.682904 6.050409 5.550893 6.550569 6.431850 2.326408 2.861477 2.885534 0.000000 3.218949 4.586608 3.393648 4.888777 4.142800 3.006041 2.231184 2.899780 3.778480 3.944359 5.926503 6.994603 1.101581 8.182354 7.077382 9.266992 8.304792 9.322909 2.124831 3.936747 3.125488 2.524652 3.858805 6.494412 5.609236 5.164724 0.000000 7.757799 7.050558 5.575431 3.516249 5.052524 7.263707 8.526748 6.843238 6.362797 4.615505 2.753916 2.178083 8.450214 1.096829 3.437848 2.178832 3.921070 3.442455 8.760538 7.764809 8.969755 9.293724 5.567253 2.462304 3.700032 3.567823 8.398457 0.000000 7.356122 6.936545 5.219231 3.272160 4.873354 6.880878 7.440493 6.456556 6.145559 4.341581 2.753869 2.179838 6.603830 3.437971 1.097038 3.921578 2.178419 3.442936 6.495315 7.848093 7.975385 8.270869 5.217709 3.780021 2.585030 3.254041 6.371615 4.344114 0.000000 9.675695 9.450576 7.528671 5.439436 7.340569 9.505781 10.685178 8.891537 8.701493 6.725565 4.728688 3.449830 10.411240 2.177758 3.920088 1.095490 3.440897 2.179787 10.667714 10.081145 11.216587 11.416285 7.277920 4.785871 5.529686 5.142452 10.201195 2.506579 5.017016 0.000000 9.352181 9.365307 7.264977 5.282315 7.217163 9.213904 9.837139 8.593707 8.542519 6.538060 4.728189 3.450475 8.974122 3.919804 2.177316 3.440653 1.095565 2.180219 8.898912 10.143055 10.436232 10.596706 7.009393 5.580144 4.854800 4.925967 8.605245 5.016590 2.506280 4.347527 0.000000 10.359949 10.413298 8.221314 6.116317 8.200738 10.321164 11.238841 9.625305 9.595075 7.484870 5.459251 3.939365 10.632578 3.442780 3.442662 2.180669 2.181058 1.095595 10.729518 11.092033 11.839110 11.974786 7.879281 5.959023 5.965137 5.678877 10.290746 4.347972 4.347982 2.512669 2.512556 0.000000 5.566220 4.899067 5.108955 5.710589 4.771684 4.512865 3.541738 4.932287 4.541242 5.004737 6.224297 7.251282 2.145327 8.606039 7.098172 9.648743 8.328960 9.528306 1.096144 5.479077 3.774017 4.209337 5.702448 6.841823 5.499026 6.189043 2.470657 8.956547 6.175540 10.674624 8.474060 10.480126 0.000000 5.581395 3.591081 5.235657 5.951161 4.315269 3.839097 2.804955 4.805581 3.668507 4.988602 6.355491 7.633015 2.143394 8.890029 7.786632 10.091592 9.132406 10.201605 1.096807 4.596058 2.493397 3.649885 6.067350 6.688483 5.619799 6.647790 3.111876 9.036504 6.996451 11.049101 9.451827 11.226702 1.869005 0.000000 C14H15N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,13,18,16,17,7,14,15,11,12,6,8,9,10,4,3,5,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:34O1O1NNN2CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s3s6;s2s5s6;s3s4s5;s4;s11;s7;s12;s12;s14;s15;s16s17;s13;s6;s7;s7;s3;s11;s11;s4;s13;s14;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7975358 0.1538634 0.1516068 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= 10440 NPrTT= 53745 LenC2= 8948 LenP2D= 28781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.665369233659 -854.958336380947 0.707032852712 -855.651384202940 -0.693047821993 -855.925157054912 -0.273772851972 -856.027614849613 -0.102457794701 -856.078746475841 -0.051131626228 -856.083415331385 -0.004668855543 -856.083807160798 -0.000391829413 -856.083904867748 -0.000097706950 -856.083925560788 -0.000020693040 -856.083973580368 -0.000048019580 -856.083973033329 0.000000547039 -856.083973977656 -0.000000944327 -856.083974017064 -0.000000039408 -856.083974063287 -0.000000046224 -856.083974066704 -0.000000003417 -856.083974066904 -0.000000000199 -856.083974066959 -0.000000000055 -856.083974066962 -0.000000000003 -856.083974067 19 8.519319446816e+02 -4.628217157573e+03 1.603416808746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907186. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.19D+02 7.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D+02 1.74D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.71D-01 7.78D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.75D-04 1.36D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.59D-08 1.46D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.34D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.117 -3.627 149.659 -19.382 -1.528 143.548 398.121 -10.118 287.873 -59.007 14.478 299.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.100S 2017-12-11T13:54:34.000+01:00 -18.76540 -18.73647 -14.07207 -14.06069 -13.99323 -10.04395 -10.03331 -9.99989 -9.95598 -9.93807 -9.93322 -9.92728 -9.92710 -9.92674 -9.92649 -9.92623 -9.91126 -9.90768 -9.89407 -0.98548 -0.95034 -0.93252 -0.86545 -0.82751 -0.79704 -0.74566 -0.72166 -0.69462 -0.68867 -0.65664 -0.61552 -0.60036 -0.58233 -0.56665 -0.55400 -0.53997 -0.50690 -0.49044 -0.48194 -0.47894 -0.44834 -0.43986 -0.43397 -0.42243 -0.41841 -0.40322 -0.39310 -0.38541 -0.38325 -0.37874 -0.37112 -0.35790 -0.35285 -0.34954 -0.34238 -0.32389 -0.32247 -0.31909 -0.31013 -0.29247 -0.25514 -0.24744 -0.24653 -0.23908 -0.23199 -0.22459 -0.22183 -0.19640 -0.08694 -0.06268 -0.05830 -0.04247 -0.02803 0.01681 0.02084 0.06173 0.06609 0.07833 0.08962 0.10081 0.10903 0.11165 0.11696 0.12229 0.12395 0.13486 0.13562 0.14321 0.15000 0.15302 0.15454 0.15828 0.16630 0.17768 0.18618 0.18962 0.19493 0.20390 0.22009 0.22156 0.22729 0.23843 0.24788 0.25190 0.25604 0.26753 0.27450 0.28118 0.28378 0.28963 0.30327 0.30576 0.31303 0.31510 0.32357 0.32775 0.33180 0.33296 0.34314 0.34696 0.35033 0.35497 0.36641 0.37185 0.37904 0.38410 0.38572 0.39173 0.39772 0.40969 0.41545 0.41753 0.42783 0.43781 0.44736 0.46098 0.46581 0.47045 0.48325 0.49129 0.49795 0.50076 0.51253 0.53278 0.55319 0.56402 0.57415 0.58447 0.59216 0.60085 0.60543 0.61474 0.62834 0.64040 0.64945 0.65628 0.68082 0.72551 0.73099 0.74037 0.75954 0.77991 0.78938 0.79763 0.80142 0.82468 0.83665 0.85921 0.87682 0.89109 0.89652 0.90281 0.90493 0.91694 0.92753 0.96494 0.98736 1.00595 1.01164 1.01944 1.04412 1.07865 1.08558 1.10130 1.10990 1.12768 1.13625 1.14520 1.18206 1.21773 1.24983 1.27383 1.28306 1.31732 1.38022 1.40300 1.43349 1.46215 1.49915 1.68647 1.73929 22.30308 22.34285 22.38698 22.47457 22.48404 22.51186 22.53198 22.59466 22.61391 22.63941 22.64391 22.64731 22.69212 22.75659 31.42835 31.49037 31.53817 41.54026 41.57717 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 34 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.220143 -0.209737 -0.404583 -0.386804 -0.020778 -0.321492 -0.491092 0.145044 0.015236 0.231581 -0.446946 0.375889 -0.031390 -0.394279 -0.378348 -0.221962 -0.222036 -0.231040 -0.567734 0.284029 0.252838 0.236279 0.322110 0.254144 0.261299 0.321708 0.220130 0.240943 0.244323 0.232816 0.232465 0.235039 0.213317 0.229174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.220143 -0.209737 -0.082473 -0.065096 -0.020778 -0.037463 -0.001974 0.145044 0.015236 0.231581 0.068497 0.375889 0.188740 -0.153336 -0.134026 0.010855 0.010428 0.004000 -0.125243 0.00000 2.46117735e+00 -3.06163149e-01 -1.42990805e+00 2.44116646e+02 -3.62674474e+00 1.49658810e+02 -1.93819479e+01 -1.52849269e+00 1.43547850e+02 -22.7816 -3.9366 -2.7878 -0.0010 -0.0009 -0.0008 5.5460 17.9980 20.2897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.4260 17.9956 19.2099 51.2025 55.0478 61.1936 83.3137 130.9023 154.1095 170.0119 209.1905 226.1143 234.7340 308.6725 343.5284 355.2557 380.8411 393.7559 404.5230 415.7766 471.5179 480.3102 506.3261 556.7925 593.7015 611.0848 617.0411 642.2446 679.1542 688.5780 704.8204 708.2887 759.7499 777.5619 811.2921 835.0928 856.6484 857.9140 919.8080 924.4533 940.7805 945.9804 955.6440 979.8335 990.1612 1000.6566 1003.4897 1011.4706 1023.7412 1026.0594 1070.7506 1087.0462 1118.8595 1164.9935 1174.5906 1187.0303 1202.4729 1208.9049 1217.8529 1227.6295 1255.4068 1280.1210 1288.6895 1290.9675 1323.1444 1324.0636 1340.3846 1383.2336 1402.9686 1423.8702 1439.5748 1456.4881 1481.5392 1486.8018 1496.8713 1561.0679 1593.8802 1615.2914 1630.9122 1643.5284 1659.2392 3002.2127 3008.6286 3018.8918 3058.9353 3070.2720 3084.9476 3097.5390 3122.4278 3124.6888 3137.9248 3150.7243 3167.2652 3198.2556 3499.4076 3556.7267 3.9586 4.2291 4.8784 4.6386 4.5749 3.0776 5.8039 6.3890 4.3506 4.6958 4.0892 5.0551 3.3872 2.1726 2.9029 4.5382 2.2692 2.3669 2.4171 1.9609 5.5875 8.5960 3.9261 5.9733 2.4504 2.7039 6.1982 2.5195 2.7818 10.5689 2.0393 2.3919 1.9070 4.0293 3.5654 3.1900 1.2454 2.6448 2.3004 1.5974 1.6682 1.8040 1.3956 1.3912 6.1779 1.3242 1.2989 2.7852 3.9068 2.2194 4.3868 1.5352 1.9572 1.3167 1.0544 1.1123 2.2643 1.1509 2.3685 1.4601 1.8420 1.7260 1.6719 1.9313 1.2858 1.4991 1.4445 8.3613 1.9172 1.1549 2.1718 1.1333 1.3581 1.7000 2.2456 9.6426 6.0963 6.1776 7.0984 7.1255 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