Gaussian 09 GINC-KIMIK2025 CBGUSER 000263895 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4634.inp" -scrdir="/scratch/" chk=000263895.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 000263895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 10 13 22 14 23 24 7 10 11 15 9 13 16 9 11 12 17 14 18 12 19 20 21 1.1948 1.2089 1.218 1.4751 1.4033 1.0087 1.392 1.0096 1.0057 1.5699 1.5754 1.5413 1.0935 1.5639 1.5367 1.102 1.5603 1.5501 1.5433 1.0997 1.5262 1.1155 1.5718 1.1034 1.0982 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 14 14 23 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 11 11 12 7 7 7 8 8 14 4 4 4 6 6 12 6 6 6 8 8 20 1 1 8 2 2 4 3 3 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 22 22 23 24 24 10 11 15 11 15 15 9 13 16 13 16 16 11 12 17 12 17 17 8 14 18 14 18 18 6 12 19 12 19 19 8 20 21 20 21 21 8 10 10 4 7 7 5 9 9 111.6993 122.2697 125.8935 119.739 123.7091 116.5328 99.203 104.239 115.2385 104.0115 115.2257 116.7514 103.1621 104.2745 113.8705 108.7508 113.987 111.9933 102.1878 106.745 114.2611 100.0798 116.4756 115.3114 103.2459 111.2199 111.8074 111.3398 110.196 108.9644 103.9362 109.1574 113.3097 100.7831 115.6797 112.9047 95.2957 114.4291 113.8531 114.261 112.2816 106.7033 128.3614 126.178 105.4497 124.5833 128.5936 106.8124 120.172 124.7997 115.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 22 22 22 10 10 22 22 23 23 24 24 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 11 11 11 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 11 11 17 17 7 7 8 8 18 18 4 4 6 6 19 19 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 6 12 19 6 12 19 2 7 2 7 3 9 3 9 9 13 16 9 13 16 9 13 16 4 12 19 4 12 19 4 12 19 8 20 21 8 20 21 8 20 21 8 14 18 8 14 18 8 14 18 2 4 2 4 2 4 7 14 18 7 14 18 7 14 18 6 20 21 6 20 21 6 20 21 1 10 1 10 1 10 3 5 3 5 3 5 1 8 1 8 1 8 23.5571 -83.3173 149.9331 -160.4729 92.6527 -34.0969 178.3152 -0.583 2.5218 -176.3764 -0.2274 179.9716 -178.5795 1.6194 -78.7939 34.7931 157.148 28.3135 141.9004 -95.7447 157.5864 -88.8267 33.5283 -35.0417 78.0034 -159.9105 -142.334 -29.2889 92.7972 88.5871 -158.3678 -36.2817 -50.5288 -170.2207 66.6861 52.9676 -66.7242 170.1826 -178.8847 61.4234 -61.6697 6.0527 -113.4478 124.4897 -104.2389 136.2606 14.1981 130.0342 10.5336 -111.5289 158.4149 -22.7457 -92.043 86.7964 34.8354 -146.3252 -38.1666 81.2513 -157.7198 66.4274 -174.1547 -53.1258 -164.8666 -45.4487 75.5802 54.1683 173.9931 -64.3135 -55.5729 64.2519 -174.0547 179.4218 -60.7534 60.94 114.3437 -66.8115 -139.5509 39.2939 -13.7504 165.0944 107.4317 -72.7778 -7.1242 172.6663 -128.8712 50.9193 -78.4844 102.6379 172.5072 -6.3706 48.4957 -130.3821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5202 LenP2D= 18545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.63D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00500 0.00637 0.00786 0.01291 0.01309 0.01510 0.01788 0.01807 0.02163 0.02769 0.02893 0.03660 0.04000 0.04169 0.04388 0.04872 0.04924 0.05174 0.05232 0.05379 0.05430 0.05562 0.05802 0.06787 0.07112 0.07398 0.08817 0.09847 0.10877 0.12042 0.12572 0.15035 0.15820 0.16051 0.17617 0.18824 0.22117 0.22435 0.23134 0.24394 0.24797 0.24943 0.25080 0.25905 0.26553 0.26740 0.27215 0.27746 0.30057 0.32044 0.33082 0.33300 0.33467 0.33688 0.33729 0.33865 0.34426 0.39835 0.46002 0.46156 0.46546 0.47139 0.76480 0.97811 1.04592 RFO step: Lambda=-2.91570489D-07. 1 2 3 0.00094078 0.00000139 0.00000000 0.00000213 0.00000197 0.00000197 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.36135 2.38187 2.39070 2.79184 2.63252 1.92902 2.61414 1.92742 1.92916 2.95198 2.95701 2.92345 2.07721 3.01301 2.91044 2.07692 2.96230 2.94348 2.90545 2.07386 2.91559 2.09260 2.97742 2.08170 2.08709 2.08031 1.96015 2.16031 2.14118 2.07378 2.12684 2.08253 1.72506 1.83283 2.00099 1.81794 1.99535 2.05317 1.78777 1.83506 2.01447 1.90133 1.96824 1.94532 1.77581 1.85410 1.98861 1.74444 2.05679 2.01123 1.80352 1.95957 1.92503 1.95998 1.94404 1.87275 1.81076 1.92865 1.96208 1.76343 2.02385 1.96061 1.66687 1.97507 1.98546 1.97454 1.95153 1.90307 2.24735 2.19113 1.84466 2.21402 2.22200 1.84545 2.14075 2.16101 1.98143 0.43227 -1.44524 2.63216 -2.92613 1.47955 -0.72623 3.04906 -0.03303 0.12153 -2.96056 -0.00013 -3.14026 3.13192 -0.00820 -1.37976 0.60686 2.75789 0.49367 2.48029 -1.65187 2.77402 -1.52255 0.62848 -0.61690 1.38197 -2.77702 -2.50248 -0.50361 1.62059 1.51660 -2.76772 -0.64352 -0.89060 -2.95128 1.14732 0.91406 -1.14662 2.95198 -3.14017 1.08234 -1.10225 0.10860 -2.00726 2.18829 -1.82877 2.33855 0.25092 2.28501 0.16915 -1.91849 2.81910 -0.38235 -1.55844 1.52329 0.62443 -2.57702 -0.66610 1.44948 -2.73262 1.15153 -3.01607 -0.91499 -2.89839 -0.78280 1.31828 0.94380 3.00491 -1.12143 -0.95943 1.10168 -3.02466 3.13155 -1.09053 1.06632 1.97371 -1.15851 -2.46909 0.68188 -0.24611 2.90486 1.97546 -1.16763 -0.04800 3.09210 -2.18985 0.95025 -1.33900 1.79360 3.03552 -0.11505 0.86760 -2.28298 0.00008 -0.00001 0.00003 -0.00001 0.00006 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00004 0.00006 -0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00010 0.00003 -0.00004 -0.00035 -0.00013 -0.00014 -0.00014 -0.00013 0.00008 0.00012 -0.00001 -0.00002 -0.00015 0.00001 0.00000 -0.00011 0.00011 -0.00015 -0.00001 0.00002 0.00011 -0.00002 0.00000 -0.00009 -0.00008 0.00002 0.00033 0.00011 0.00012 -0.00020 0.00007 -0.00003 0.00011 -0.00003 0.00005 -0.00002 -0.00006 0.00002 -0.00014 0.00012 -0.00005 0.00008 -0.00005 0.00030 -0.00007 0.00008 -0.00012 -0.00002 -0.00015 -0.00003 -0.00004 0.00005 0.00002 0.00007 -0.00007 0.00008 -0.00006 0.00017 -0.00018 0.00019 -0.00021 -0.00015 0.00004 0.00001 0.00000 -0.00008 0.00014 -0.00012 -0.00001 0.00010 -0.00003 -0.00013 0.00015 -0.00017 -0.00017 0.00034 -0.00052 -0.00033 -0.00014 0.00186 0.00205 0.00225 0.00061 0.00059 -0.00177 -0.00179 0.00107 -0.00079 0.00114 -0.00072 0.00014 0.00005 -0.00005 0.00021 0.00012 0.00003 0.00021 0.00011 0.00002 0.00023 0.00012 -0.00016 0.00011 0.00000 -0.00028 0.00016 0.00005 -0.00024 0.00013 0.00020 -0.00004 0.00015 0.00022 -0.00002 0.00012 0.00019 -0.00005 -0.00031 -0.00030 -0.00023 -0.00015 -0.00014 -0.00006 -0.00010 -0.00009 -0.00001 -0.00044 -0.00042 -0.00050 -0.00047 -0.00047 -0.00044 0.00030 0.00024 0.00022 0.00026 0.00020 0.00018 0.00006 0.00001 -0.00001 -0.00025 -0.00029 -0.00016 -0.00022 -0.00025 -0.00012 0.00008 0.00004 0.00017 0.00035 0.00005 0.00061 0.00031 0.00041 0.00011 -0.00061 0.00127 -0.00057 0.00132 -0.00062 0.00127 -0.00052 -0.00023 -0.00050 -0.00022 -0.00051 -0.00022 0.00001 -0.00008 0.00002 -0.00001 0.00049 0.00021 0.00016 0.00022 0.00019 -0.00019 -0.00032 0.00000 0.00003 0.00024 0.00004 0.00003 0.00012 -0.00018 0.00025 0.00001 0.00001 -0.00017 0.00006 0.00003 0.00015 0.00009 -0.00002 -0.00045 -0.00029 -0.00016 0.00015 0.00002 0.00010 -0.00014 0.00000 -0.00003 -0.00008 0.00013 -0.00003 0.00017 -0.00007 0.00008 -0.00019 0.00005 -0.00040 0.00009 -0.00014 0.00018 0.00015 0.00011 0.00000 0.00011 0.00001 -0.00008 0.00006 -0.00010 -0.00011 0.00008 -0.00030 0.00025 -0.00021 0.00032 0.00019 -0.00017 -0.00003 -0.00003 0.00014 -0.00007 0.00015 0.00001 -0.00017 0.00003 0.00019 -0.00025 0.00030 0.00022 -0.00052 0.00080 0.00053 0.00027 -0.00300 -0.00327 -0.00352 -0.00128 -0.00091 0.00249 0.00286 0.00081 -0.00184 0.00164 -0.00101 -0.00023 -0.00009 0.00006 -0.00027 -0.00013 0.00002 -0.00021 -0.00007 0.00009 -0.00035 -0.00021 0.00026 -0.00022 -0.00008 0.00038 -0.00031 -0.00017 0.00029 -0.00021 -0.00022 0.00004 -0.00016 -0.00017 0.00009 -0.00019 -0.00020 0.00006 0.00042 0.00046 0.00050 0.00021 0.00024 0.00029 0.00021 0.00025 0.00029 0.00105 0.00067 0.00113 0.00075 0.00098 0.00061 -0.00043 -0.00034 -0.00047 -0.00035 -0.00026 -0.00039 -0.00024 -0.00015 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-0.00173 -0.00009 -0.00005 0.00001 -0.00006 -0.00001 0.00005 0.00000 0.00004 0.00010 -0.00012 -0.00008 0.00009 -0.00011 -0.00007 0.00010 -0.00016 -0.00012 0.00005 -0.00008 -0.00002 0.00001 -0.00001 0.00005 0.00007 -0.00007 -0.00001 0.00001 0.00011 0.00015 0.00028 0.00006 0.00010 0.00023 0.00011 0.00016 0.00028 0.00060 0.00025 0.00063 0.00028 0.00051 0.00016 -0.00013 -0.00010 -0.00025 -0.00010 -0.00006 -0.00021 -0.00018 -0.00014 -0.00029 0.00012 -0.00002 0.00010 0.00012 -0.00002 0.00010 0.00004 -0.00010 0.00002 -0.00069 -0.00009 -0.00078 -0.00018 -0.00059 0.00001 -0.00175 0.00282 -0.00173 0.00285 -0.00175 0.00283 0.00074 0.00016 0.00074 0.00016 0.00067 0.00009 2.36143 2.38189 2.39074 2.79179 2.63266 1.92910 2.61416 1.92750 1.92922 2.95187 2.95681 2.92344 2.07722 3.01310 2.91049 2.07695 2.96231 2.94341 2.90554 2.07387 2.91562 2.09254 2.97746 2.08173 2.08716 2.08033 1.96016 2.16019 2.14101 2.07374 2.12679 2.08262 1.72513 1.83279 2.00096 1.81796 1.99525 2.05325 1.78776 1.83510 2.01452 1.90137 1.96814 1.94531 1.77570 1.85412 1.98854 1.74450 2.05692 2.01119 1.80350 1.95963 1.92509 1.95992 1.94418 1.87259 1.81073 1.92867 1.96194 1.76350 2.02383 1.96073 1.66691 1.97494 1.98544 1.97451 1.95160 1.90314 2.24740 2.19114 1.84460 2.21403 2.22207 1.84534 2.14087 2.16106 1.98125 0.43254 -1.44504 2.63230 -2.92727 1.47834 -0.72751 3.04840 -0.03335 0.12225 -2.95949 0.00174 3.14029 3.13470 -0.00994 -1.37985 0.60682 2.75790 0.49361 2.48028 -1.65182 2.77401 -1.52250 0.62858 -0.61702 1.38189 -2.77693 -2.50259 -0.50368 1.62069 1.51644 -2.76784 -0.64346 -0.89068 -2.95129 1.14732 0.91405 -1.14656 2.95205 -3.14024 1.08233 -1.10224 0.10871 -2.00711 2.18857 -1.82871 2.33866 0.25115 2.28512 0.16930 -1.91820 2.81970 -0.38210 -1.55781 1.52357 0.62494 -2.57686 -0.66623 1.44939 -2.73286 1.15143 -3.01613 -0.91520 -2.89857 -0.78294 1.31799 0.94393 3.00489 -1.12133 -0.95931 1.10166 -3.02457 3.13159 -1.09063 1.06633 1.97302 -1.15860 -2.46987 0.68170 -0.24670 2.90487 1.97371 -1.16480 -0.04972 3.09495 -2.19160 0.95307 -1.33827 1.79377 3.03626 -0.11489 0.86826 -2.28289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.006597 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.265697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 10 13 22 14 23 24 7 10 11 15 9 13 16 9 11 12 17 14 18 12 19 20 21 1.2496 1.2604 1.2651 1.4774 1.3931 1.0208 1.3833 1.0199 1.0209 1.5621 1.5648 1.547 1.0992 1.5944 1.5401 1.0991 1.5676 1.5576 1.5375 1.0974 1.5429 1.1074 1.5756 1.1016 1.1044 1.1009 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 14 14 23 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 11 11 12 7 7 7 8 8 14 4 4 4 6 6 12 6 6 6 8 8 20 1 1 8 2 2 4 3 3 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 22 22 23 24 24 10 11 15 11 15 15 9 13 16 13 16 16 11 12 17 12 17 17 8 14 18 14 18 18 6 12 19 12 19 19 8 20 21 20 21 21 8 10 10 4 7 7 5 9 9 112.3086 123.7765 122.6809 118.8188 121.8589 119.32 98.8388 105.0134 114.6483 104.1604 114.3254 117.6381 102.4317 105.1412 115.4206 108.9384 112.772 111.4584 101.7462 106.2323 113.9387 99.9493 117.8456 115.2347 103.3343 112.2748 110.2962 112.2983 111.3855 107.3006 103.7491 110.5034 112.4188 101.0373 115.9581 112.3349 95.5047 113.1632 113.7583 113.1329 111.8146 109.0378 128.7637 125.5425 105.6915 126.8541 127.3115 105.7363 122.6559 123.8165 113.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 13 22 22 22 10 10 22 22 23 23 24 24 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 11 11 11 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 11 11 17 17 7 7 8 8 18 18 4 4 6 6 19 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 6 12 19 6 12 19 2 7 2 7 3 9 3 9 9 13 16 9 13 16 9 13 16 4 12 19 4 12 19 4 12 19 8 20 21 8 20 21 8 20 21 8 14 18 8 14 18 8 14 18 2 4 2 4 2 4 7 14 18 7 14 18 7 14 18 6 20 21 6 20 21 6 20 21 1 10 1 10 1 10 3 5 3 5 3 5 1 8 1 8 1 24.7672 -82.8062 150.8117 -167.6546 84.772 -41.6101 174.6985 -1.8925 6.9632 -169.6278 -0.0077 180.0766 179.4457 -0.47 -79.0543 34.7708 158.0154 28.2852 142.1102 -94.6452 158.9394 -87.2355 36.0091 -35.3457 79.181 -159.1113 -143.3813 -28.8545 92.8531 86.8948 -158.5785 -36.8708 -51.0274 -169.0957 65.7365 52.372 -65.6963 169.136 -179.9184 62.0134 -63.1544 6.2224 -115.0077 125.3799 -104.7807 133.9893 14.3768 130.9214 9.6913 -109.9211 161.5224 -21.9073 -89.2922 87.2782 35.7772 -147.6524 -38.1649 83.0493 -156.5675 65.9777 -172.8081 -52.4249 -166.0655 -44.8513 75.532 54.076 172.1685 -64.2534 -54.971 63.1215 -173.3004 179.4248 -62.4827 61.0954 113.0852 -66.3776 -141.4684 39.0688 -14.1008 166.4363 113.1853 -66.9001 -2.7501 177.1645 -125.4694 54.4452 -76.7193 102.766 173.9227 -6.592 49.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.924287 0.000000 5.191952 5.448389 0.000000 3.155770 2.314456 5.459823 0.000000 5.785876 4.193082 2.263894 5.137921 0.000000 3.591500 3.612798 3.979563 2.403519 4.431641 0.000000 3.986937 2.478038 3.430582 2.361795 3.133068 1.569898 0.000000 2.469442 4.414177 2.829677 3.338689 3.812768 2.284631 2.449251 0.000000 3.426536 3.315071 2.436093 3.123272 2.462618 2.455328 1.563941 1.560332 0.000000 2.472889 3.541007 4.944368 1.475057 5.256347 1.575372 2.395298 2.478800 2.925833 0.000000 3.452104 4.800386 3.140645 3.603179 4.360244 1.541301 2.455711 1.550129 2.420495 2.456254 0.000000 1.194839 4.201342 4.342339 2.483514 4.942958 2.424606 2.878778 1.543276 2.490764 1.571751 2.371074 0.000000 3.977591 1.208950 4.774040 1.403299 4.017580 2.452676 1.536680 3.368340 2.520393 2.382374 3.656566 3.122889 0.000000 4.751010 4.298294 1.217965 4.570914 1.391974 3.494516 2.550125 2.548953 1.526219 4.338162 3.103158 3.865256 3.734548 0.000000 4.530821 4.032858 4.699125 2.949941 5.109506 1.093466 2.263658 3.329709 3.435865 2.268429 2.255772 3.414124 2.994692 4.287533 0.000000 5.073390 2.767830 3.438268 3.268075 2.862052 2.253685 1.101980 3.301821 2.249784 3.385983 3.047053 3.948510 2.200930 2.607129 2.548084 0.000000 2.765233 5.346561 2.698212 4.352583 4.067448 3.333088 3.447990 1.099677 2.248113 3.479843 2.265415 2.245472 4.377545 2.760205 4.331468 4.196139 0.000000 3.307603 3.058264 3.180210 3.113379 2.676700 3.264725 2.233035 2.209250 1.115505 3.279951 3.390090 2.671278 2.525928 2.163390 4.265327 2.956121 2.706554 0.000000 2.826515 4.394979 5.866018 2.163641 6.331697 2.281621 3.405305 3.320249 3.994965 1.103396 3.042892 2.244513 3.304731 5.365910 2.594132 4.306484 4.213737 4.356533 0.000000 3.545679 5.692356 3.978347 4.166048 5.419602 2.231965 3.462089 2.237829 3.434864 2.788883 1.098190 2.673762 4.504005 4.117106 2.684707 4.070872 2.686360 4.315011 2.994985 0.000000 4.450576 5.260419 2.549811 4.456659 4.030643 2.229980 2.784937 2.218460 2.702215 3.466169 1.104624 3.384731 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85919 0.97952 0.82083 1.29049 1.03027 1.08678 0.35983 0.30660 0.24781 1.13242 0.85925 0.97122 0.82728 1.28083 1.06904 1.06859 0.42743 0.21036 0.34986 1.13242 0.85926 0.97034 0.83474 1.23689 1.14622 1.03384 0.35341 0.29832 0.34485 1.15918 0.83114 0.82689 0.69835 1.00376 0.95932 1.14520 0.17950 0.14106 0.42156 1.15912 0.83127 0.82550 0.72993 0.99371 0.99138 1.16487 0.21857 0.21067 0.51015 1.17436 0.81407 0.72426 0.58560 0.84233 0.85566 0.91070 0.02806 0.05600 0.20544 1.17430 0.81403 0.72219 0.62290 0.88537 0.88783 0.86192 0.18912 0.10362 0.08188 1.17431 0.81400 0.72490 0.63178 0.87572 0.87856 0.87540 0.08595 0.15448 0.08115 1.17431 0.81400 0.72397 0.62543 0.86389 0.86213 0.90504 0.08037 0.06050 0.15537 1.17435 0.81408 0.72744 0.63334 0.92285 0.80272 0.86832 0.21883 0.01617 0.08241 1.17427 0.81418 0.72134 0.64902 0.92697 0.88933 0.85482 0.25649 0.15320 0.09684 1.17464 0.81366 0.79247 0.35254 0.91621 0.72983 0.81691 0.06252 0.12508 0.08785 1.17453 0.81395 0.79207 0.22158 0.85716 0.86574 0.77753 0.14871 0.07463 0.15939 1.17453 0.81397 0.79358 0.22013 0.91533 0.83408 0.74451 0.13014 0.03125 0.14273 0.51914 0.20263 0.51339 0.18829 0.51064 0.17712 0.50894 0.21146 0.51330 0.19621 0.51548 0.24104 0.50900 0.20455 0.49348 0.18323 0.49313 0.17335 0.49722 0.17180 -0.2756 0.8610 2.1362 2.3196 -77.0975 -92.2595 -80.8661 9.9195 -7.5811 -4.2504 6.3102 -8.8518 2.5416 9.9195 -7.5811 -4.2504 -20.7674 -33.6061 0.7001 26.2978 48.4296 -7.3474 5.5722 7.0808 10.0000 8.5667 -1337.5679 -1091.6095 -403.6860 85.0099 -36.3714 35.2742 5.3932 -12.3277 -1.1459 -402.3512 -331.6326 -239.9591 -30.6238 -38.1216 -22.1689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991063 0.000000 5.243637 5.527221 0.000000 3.201793 2.373942 5.536079 0.000000 5.813132 4.104930 2.324386 5.085352 0.000000 3.642283 3.674507 4.096786 2.393755 4.394399 0.000000 4.034213 2.512780 3.554252 2.340178 3.099066 1.562119 0.000000 2.516174 4.472369 2.870249 3.362374 3.823901 2.298210 2.480394 0.000000 3.459990 3.347166 2.480624 3.132332 2.449094 2.460638 1.594416 1.567581 0.000000 2.516518 3.601920 5.014591 1.477377 5.208326 1.564780 2.374855 2.481271 2.916376 0.000000 3.513498 4.858833 3.242881 3.609564 4.352231 1.547021 2.466885 1.557622 2.424385 2.454836 0.000000 1.249575 4.259804 4.372935 2.509132 4.926577 2.423842 2.883590 1.537499 2.483676 1.575583 2.370156 0.000000 4.022961 1.260433 4.873222 1.393069 3.970259 2.463547 1.540136 3.407861 2.551103 2.384484 3.680086 3.147406 0.000000 4.802323 4.310524 1.265102 4.593993 1.383343 3.540460 2.605283 2.583233 1.542865 4.358749 3.152428 3.881882 3.771890 0.000000 4.578532 4.087939 4.853732 2.918492 5.077294 1.099212 2.254042 3.352564 3.451555 2.252514 2.275790 3.414286 2.989166 4.352329 0.000000 5.117087 2.776865 3.568838 3.247157 2.793630 2.263208 1.099060 3.324069 2.259790 3.375670 3.063623 3.950078 2.195090 2.645215 2.567238 0.000000 2.798236 5.387962 2.698368 4.371698 4.100305 3.350155 3.478650 1.097441 2.248948 3.482262 2.286362 2.237628 4.409929 2.786529 4.362225 4.218847 0.000000 3.339448 3.051180 3.185791 3.113430 2.654180 3.255593 2.234563 2.224745 1.107356 3.264398 3.392851 2.674229 2.532193 2.150077 4.258837 2.932884 2.718964 0.000000 2.851979 4.454732 5.942403 2.153483 6.284699 2.273996 3.383879 3.317946 3.984543 1.101591 3.043291 2.239448 3.297952 5.390441 2.577927 4.300166 4.213687 4.338411 0.000000 3.583056 5.744367 4.089387 4.151816 5.427157 2.226481 3.465521 2.235547 3.437223 2.766698 1.104441 2.651213 4.512261 4.177037 2.694104 4.090355 2.707968 4.314848 2.970259 0.000000 4.504354 5.299402 2.669221 4.451190 4.019204 2.231008 2.789119 2.216407 2.694861 3.457240 1.100854 3.375732 4.235752 2.851764 2.707304 3.013139 2.678506 3.781017 4.075786 1.795788 0.000000 3.408646 2.706727 6.433979 1.020794 5.882276 3.375020 3.319688 4.163265 3.980301 2.213941 4.536386 3.068033 2.125640 5.461968 3.824685 4.189553 5.092296 3.748413 2.557568 4.975740 5.430772 0.000000 6.734527 5.014647 2.563382 6.091974 1.019946 5.260596 4.032437 4.651568 3.395949 6.174403 5.093160 5.859850 4.951552 2.077061 5.873345 3.581292 4.791027 3.623572 7.236285 6.137520 4.589695 6.896105 0.000000 5.821623 3.316737 3.243210 4.680654 1.020866 4.434139 2.948493 4.136325 2.596486 5.089293 4.716391 4.971351 3.445279 2.108700 5.084126 2.648610 4.576182 2.522138 6.177594 5.812379 4.556968 5.385027 1.761308 0.000000 0.9831784 0.6961855 0.5137728 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= 159 159 160 160 160 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5201 LenP2D= 18505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.991068891554 -682.825995884744 0.165073006810 -683.207854060353 -0.381858175608 -683.265572283659 -0.057718223306 -683.296928733294 -0.031356449635 -683.299677348110 -0.002748614816 -683.300029253814 -0.000351905704 -683.300056695304 -0.000027441490 -683.300060135387 -0.000003440083 -683.300290358935 -0.000230223547 -683.300289696954 0.000000661981 -683.300290699700 -0.000001002746 -683.300290723300 -0.000000023600 -683.300290732752 -0.000000009451 -683.300290733351 -0.000000000599 -683.300290733431 -0.000000000081 -683.300290733453 -0.000000000022 -683.300290733441 0.000000000012 -683.300290733 18 6.808430212136e+02 -3.470262084447e+03 1.169676849967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08440676e-01 3.38731219e-01 8.40446100e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.040261478 -0.037326673 -0.067163846 0.010507933 0.071136993 -0.025532696 0.033271519 -0.056790439 0.023052474 0.011277718 -0.012516982 0.012489670 -0.006626925 -0.001300419 0.000218188 -0.000944926 -0.002355655 -0.005054046 -0.011201300 0.001826486 0.009039931 0.002556864 -0.006041943 -0.000577744 -0.001003306 -0.003924562 -0.009448434 0.005042523 0.002786722 0.005065753 0.006429644 0.000875995 0.003921139 0.038688735 0.029796947 0.064327416 -0.017998710 -0.054314782 0.021705139 -0.015291971 0.051306210 -0.023294213 -0.002275478 0.002702239 0.002604618 -0.000874111 0.000641059 -0.003024068 -0.001404774 0.001269631 -0.001528011 0.002638970 0.000675521 0.005516394 0.000565377 0.000821982 -0.000743455 -0.005122676 -0.002856557 -0.000883975 -0.001173767 0.001918559 -0.002223497 -0.005719944 0.006515988 -0.006693987 0.009431105 -0.003537244 0.002856918 -0.010511019 0.008690925 -0.004629672 0.071136993 0.021550594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.314378286965 -683.314435140365 -0.000056853400 -683.314435125051 0.000000015315 -683.314435620476 -0.000000495425 -683.314435996038 -0.000000375562 -683.314436030193 -0.000000034155 -683.314436030863 -0.000000000670 -683.314436030889 -0.000000000026 -683.314436030902 -0.000000000013 -683.314436030865 0.000000000037 -683.314436031 10 6.802016996864e+02 -3.454931684683e+03 1.162352833677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13256 0.85911 0.98277 0.84887 1.27727 1.02342 1.06210 0.37735 0.32635 0.26751 1.13252 0.85917 0.97449 0.85261 1.27406 1.03468 1.06781 0.44370 0.23611 0.36623 1.13252 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0.51193 0.20414 0.51368 0.19159 0.51313 0.24523 0.51045 0.20339 0.48795 0.18428 0.48702 0.17410 0.48787 0.16818 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.157308 -0.241385 -0.245590 -0.346459 -0.621545 -0.200790 -0.336706 -0.286741 -0.262706 -0.246662 -0.530527 0.139731 0.120540 0.204359 0.279665 0.298569 0.316481 0.283931 0.294733 0.241643 0.286162 0.327773 0.338885 0.343950 0.00000 -1.44903506e-01 3.74102936e-01 9.62617578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3683 0.9509 2.4467 2.6507 -78.4408 -93.4717 -81.1951 10.6179 -7.0422 -4.5618 5.9284 -9.1025 3.1741 10.6179 -7.0422 -4.5618 -24.6697 -34.2487 2.6130 26.0648 52.3385 -5.1608 5.0180 7.1456 12.2608 9.0176 -1374.5378 -1130.6974 -410.7658 99.4072 -24.7791 39.5583 6.9976 -9.5246 -2.4899 -411.9566 -332.0022 -248.6575 -35.4207 -36.1323 -23.3432 0 -683.314436 3.447E-9 5.294E-5 4.4076396,-6.7675032,2.3598636,7.8941801,-5.2356942,-3.3915621 C01 [X(C9H10N2O3)] -0.1449035 0.3741029 0.9626176 @ -0.000038859 -0.000012749 -0.000075742 0.000003647 -0.000002923 -0.000000704 0.000001537 -0.000007609 0.000120874 -0.000039913 -0.000058411 0.000065924 -0.000015915 0.000031000 0.000043803 -0.000026222 -0.000011327 -0.000055028 -0.000020659 -0.000065584 0.000026057 0.000034783 0.000008389 0.000074588 -0.000054726 0.000050806 0.000057603 0.000051489 0.000036972 0.000034795 0.000020022 0.000010049 -0.000025878 -0.000015260 -0.000022108 0.000054816 0.000056270 0.000117361 -0.000021118 0.000056790 -0.000105928 -0.000302970 -0.000008696 0.000010348 -0.000001094 0.000018517 0.000010157 -0.000003987 -0.000017910 0.000000841 -0.000016397 0.000036708 0.000004319 0.000011392 -0.000011978 0.000018260 0.000008921 -0.000031354 -0.000010351 0.000006571 -0.000011612 -0.000003001 -0.000002714 -0.000003741 0.000016386 -0.000035908 0.000033665 -0.000016830 0.000016219 -0.000016581 0.000001934 0.000019977 184.10789999999997 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000263895 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5164.inp" -scrdir="/scratch/" chk=000263895-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 000263895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000372 0.000111 0.014105 0.002656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.596691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.0627063787 160 376 160 51 51 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 24 24 24 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 0 184.10789999999997 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991063 0.000000 5.243638 5.527221 0.000000 3.201793 2.373942 5.536079 0.000000 5.813132 4.104930 2.324386 5.085352 0.000000 3.642283 3.674507 4.096787 2.393755 4.394399 0.000000 4.034213 2.512780 3.554252 2.340178 3.099065 1.562119 0.000000 2.516174 4.472369 2.870249 3.362374 3.823901 2.298211 2.480393 0.000000 3.459989 3.347166 2.480624 3.132332 2.449094 2.460639 1.594417 1.567581 0.000000 2.516518 3.601920 5.014591 1.477377 5.208326 1.564780 2.374854 2.481271 2.916376 0.000000 3.513498 4.858833 3.242881 3.609564 4.352231 1.547022 2.466885 1.557622 2.424386 2.454837 0.000000 1.249574 4.259804 4.372935 2.509131 4.926577 2.423843 2.883590 1.537500 2.483676 1.575583 2.370157 0.000000 4.022961 1.260433 4.873222 1.393069 3.970259 2.463547 1.540137 3.407861 2.551104 2.384483 3.680087 3.147405 0.000000 4.802322 4.310524 1.265102 4.593993 1.383343 3.540460 2.605283 2.583232 1.542865 4.358749 3.152427 3.881882 3.771890 0.000000 4.578532 4.087939 4.853732 2.918491 5.077294 1.099211 2.254042 3.352563 3.451555 2.252513 2.275790 3.414286 2.989165 4.352329 0.000000 5.117087 2.776865 3.568838 3.247158 2.793630 2.263208 1.099060 3.324070 2.259791 3.375670 3.063623 3.950079 2.195090 2.645215 2.567238 0.000000 2.798236 5.387962 2.698368 4.371697 4.100305 3.350156 3.478650 1.097441 2.248948 3.482262 2.286362 2.237629 4.409930 2.786529 4.362225 4.218847 0.000000 3.339448 3.051180 3.185791 3.113430 2.654180 3.255594 2.234564 2.224745 1.107356 3.264398 3.392852 2.674229 2.532194 2.150077 4.258837 2.932884 2.718964 0.000000 2.851978 4.454731 5.942403 2.153482 6.284699 2.273996 3.383879 3.317946 3.984543 1.101591 3.043291 2.239448 3.297951 5.390441 2.577927 4.300167 4.213687 4.338411 0.000000 3.583056 5.744367 4.089387 4.151816 5.427157 2.226482 3.465521 2.235547 3.437223 2.766698 1.104441 2.651214 4.512261 4.177037 2.694104 4.090355 2.707969 4.314848 2.970260 0.000000 4.504355 5.299402 2.669221 4.451190 4.019205 2.231008 2.789119 2.216407 2.694862 3.457240 1.100853 3.375733 4.235752 2.851765 2.707304 3.013140 2.678507 3.781018 4.075787 1.795788 0.000000 3.408646 2.706727 6.433979 1.020794 5.882275 3.375020 3.319688 4.163265 3.980300 2.213940 4.536386 3.068032 2.125640 5.461968 3.824684 4.189553 5.092296 3.748414 2.557567 4.975739 5.430772 0.000000 6.734527 5.014647 2.563382 6.091974 1.019946 5.260597 4.032437 4.651569 3.395950 6.174403 5.093160 5.859850 4.951553 2.077062 5.873345 3.581292 4.791027 3.623572 7.236285 6.137521 4.589696 6.896105 0.000000 5.821623 3.316737 3.243210 4.680654 1.020865 4.434139 2.948493 4.136325 2.596486 5.089293 4.716391 4.971351 3.445280 2.108700 5.084125 2.648609 4.576183 2.522138 6.177594 5.812379 4.556968 5.385028 1.761308 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:11,6,8,9,7,10,12,14,13,5,4,1,3,2/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:24O1O1O1NNCCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;s4s6;s6s8;s1s8s10;s2s4s7;s3s5s9;s6;s7;s8;s9;s10;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9831784 0.6961855 0.5137728 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= 5460 NPrTT= 28290 LenC2= 5201 LenP2D= 18505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.998743562364 -683.066370094993 -0.067626532629 -683.173449723965 -0.107079628971 -682.546651748504 0.626797975460 -683.266115135788 -0.719463387283 -683.304472685078 -0.038357549290 -683.313936617917 -0.009463932839 -683.314096532668 -0.000159914751 -683.314118095320 -0.000021562652 -683.314124392422 -0.000006297102 -683.314454952094 -0.000330559672 -683.314454542364 0.000000409730 -683.314455218731 -0.000000676367 -683.314455326064 -0.000000107333 -683.314455337789 -0.000000011725 -683.314455339992 -0.000000002203 -683.314455340045 -0.000000000053 -683.314455340052 -0.000000000007 -683.314455340044 0.000000000008 -683.314455340 19 6.802015709169e+02 -3.454931593574e+03 1.162352860938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047387. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 1.92D+02 4.81D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 9.74D+01 1.68D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 2.38D-01 3.79D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.01D-04 1.23D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 5.14D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 3.01D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 8.21D-16 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.304 5.055 117.357 3.527 -3.626 84.252 194.318 14.829 237.975 14.978 -10.212 152.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.500S Tue Mar 6 06:11:27 2018 -18.78128 -18.75294 -18.74960 -14.04659 -14.03592 -10.02133 -10.01663 -10.00658 -9.97015 -9.94790 -9.94027 -9.93903 -9.93203 -9.91967 -0.97727 -0.96386 -0.96137 -0.88764 -0.84318 -0.81185 -0.71424 -0.69314 -0.65075 -0.61538 -0.55840 -0.53998 -0.53209 -0.51427 -0.50535 -0.48085 -0.46353 -0.44400 -0.41773 -0.40979 -0.38937 -0.38755 -0.38500 -0.36808 -0.36301 -0.35221 -0.34816 -0.34244 -0.33431 -0.32250 -0.31356 -0.30876 -0.25269 -0.24507 -0.22426 -0.21411 -0.20638 -0.09072 -0.05048 -0.03373 0.04099 0.05741 0.06324 0.07297 0.08333 0.09758 0.10079 0.10649 0.11210 0.12023 0.13557 0.13760 0.15121 0.16020 0.16485 0.17381 0.18035 0.18846 0.19750 0.21564 0.22697 0.23935 0.24826 0.26155 0.27014 0.28999 0.29791 0.30842 0.31790 0.33009 0.33380 0.34886 0.36602 0.37094 0.37514 0.38411 0.38672 0.40522 0.40621 0.42448 0.42932 0.44061 0.45837 0.46013 0.47325 0.48752 0.49876 0.50741 0.51675 0.52329 0.53412 0.54404 0.56234 0.58491 0.61985 0.63632 0.67144 0.68094 0.71075 0.75795 0.77083 0.79615 0.79779 0.82863 0.84510 0.85021 0.86686 0.87268 0.90244 0.91612 0.92195 0.93760 0.96815 0.99670 1.00891 1.03342 1.05370 1.06715 1.13762 1.15824 1.18572 1.20247 1.21375 1.27064 1.30881 1.36250 1.40199 1.41936 1.46678 1.65787 1.68520 1.72971 22.36136 22.47177 22.48159 22.55194 22.59033 22.61548 22.62695 22.64460 22.65892 31.44139 31.46550 41.51622 41.53887 41.56252 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.157295 -0.241375 -0.245595 -0.346289 -0.621496 -0.200676 -0.336696 -0.286717 -0.262852 -0.246925 -0.530558 0.139812 0.120516 0.204364 0.279662 0.298540 0.316448 0.283954 0.294772 0.241659 0.286156 0.327770 0.338880 0.343941 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 O O O N N C C C C C C C C C -0.157295 -0.241375 -0.245595 -0.018519 0.061325 0.078986 -0.038155 0.029731 0.021102 0.047847 -0.002743 0.139812 0.120516 0.204364 0.00000 -1.10860907e-01 3.51576348e-01 9.75770188e-01 1.17303929e+02 5.05523249e+00 1.17356512e+02 3.52684015e+00 -3.62645320e+00 8.42522514e+01 -6.0695 0.0004 0.0008 0.0008 13.4982 19.5314 61.0246 91.5165 101.1657 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 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 61.0177 91.5022 101.1498 116.7241 188.7091 242.5049 268.1121 363.1338 375.9963 437.4837 454.0513 499.8344 516.9270 543.1545 566.2406 581.2915 594.5306 643.0616 672.4221 706.6005 726.5355 757.2171 771.7134 820.5685 879.7239 898.3335 918.8239 928.5407 932.4309 956.4891 968.0618 1002.6345 1032.0933 1053.0957 1065.7572 1101.5321 1120.9272 1140.5647 1166.1805 1197.0510 1209.7523 1215.4874 1234.7508 1246.7051 1270.4391 1281.2916 1284.8961 1295.0054 1298.2349 1348.0254 1369.8646 1487.0617 1599.4476 1643.3194 1664.8848 1679.4944 3004.3929 3028.6178 3067.2682 3090.2278 3102.1411 3107.5720 3128.5204 3501.7680 3571.6373 3656.2759 6.6044 7.4606 7.1939 7.2736 4.7614 7.4609 5.6217 4.2771 2.7022 4.1404 4.8476 4.6541 2.5963 2.1006 1.2636 1.2938 2.6578 3.2037 4.3237 5.6074 3.9824 5.4225 4.8343 4.6679 2.5746 4.0944 2.6783 3.0751 2.0017 3.0326 2.3068 1.5802 2.1794 1.9461 1.7652 1.1194 2.0914 2.5134 1.7932 1.7290 1.7550 1.3905 1.5604 1.4412 1.5296 1.5695 1.7348 1.6907 1.9133 2.9052 1.8398 1.0928 1.5097 3.2222 8.9120 11.8366 1.0845 1.0631 1.0881 1.0884 1.0918 1.1029 1.0913 1.0452 1.0793 1.1046 0.0145 0.0368 0.0434 0.0584 0.0999 0.2585 0.2381 0.3323 0.2251 0.4669 0.5888 0.6851 0.4088 0.3651 0.2387 0.2576 0.5535 0.7806 1.1518 1.6495 1.2385 1.8318 1.6963 1.8518 1.1740 1.9468 1.3322 1.5621 1.0254 1.6347 1.2737 0.9359 1.3678 1.2716 1.1813 0.8002 1.5482 1.9264 1.4369 1.4597 1.5133 1.2103 1.4017 1.3198 1.4546 1.5182 1.6875 1.6705 1.9000 3.1104 2.0341 1.4237 2.2755 5.1269 14.5543 19.6714 5.7675 5.7455 6.0317 6.1237 6.1906 6.2753 6.2932 7.5515 8.1122 8.7004 9.5053 5.2328 10.7124 1.1681 2.8918 3.1658 4.1369 1.0015 3.8401 14.7417 6.0308 4.6569 13.8318 40.6077 12.4445 326.3342 7.0057 23.3984 8.0157 22.9234 5.2341 2.9367 3.4175 10.4756 4.8107 0.9181 14.0160 1.4830 1.1011 12.0004 1.0615 4.5783 22.8131 6.0324 1.8278 1.9928 12.8363 16.5578 2.9270 39.8578 15.6751 1.7377 18.6603 4.0375 2.0860 14.0541 70.1527 2.4452 17.4917 102.4754 21.7295 22.3515 93.8122 235.7555 424.4971 191.8367 10.8993 24.3268 14.8577 10.7512 21.9288 11.1781 2.2588 37.4675 42.5660 37.2381 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.09 -0.07 0.01 0.00 0.09 -0.02 0.12 0.42 0.00 0.00 0.05 0.00 -0.05 -0.41 0.01 -0.06 -0.01 0.01 -0.04 0.02 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.06 -0.05 0.00 0.02 -0.04 0.01 -0.01 0.06 -0.01 0.02 0.01 0.01 -0.09 0.00 0.02 -0.06 0.02 -0.02 -0.01 -0.07 -0.01 0.01 0.00 0.01 -0.04 -0.01 -0.02 -0.06 -0.08 0.00 -0.08 -0.06 0.00 0.02 0.06 0.00 -0.02 -0.35 0.01 -0.12 -0.65 0.00 0.32 -0.09 -0.19 -0.12 -0.27 -0.05 -0.09 0.08 -0.13 -0.06 0.21 0.12 -0.09 0.12 0.12 0.00 0.02 0.00 0.04 -0.08 0.02 0.04 -0.05 0.04 0.03 -0.05 0.03 -0.06 0.16 0.13 0.01 -0.05 0.00 0.09 0.02 -0.12 -0.06 -0.07 0.03 -0.05 0.05 0.22 0.00 0.05 -0.02 0.14 -0.14 -0.03 0.05 -0.11 0.11 0.03 -0.06 0.11 -0.17 0.24 0.15 0.01 -0.02 0.16 0.01 -0.12 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