Gaussian 09 GINC-KIMIK2074 CBGUSER 000271946 EM64L-G09RevD.01 15-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 306.2108999999998 0 1 AuxInfo=1/0/N:17,15,14,13,11,10,12,19,20,22,23,24,18,8,21,7,9,16,5,4,6,1,2,3/E:(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:37O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s7;s8;s9;s8;s11s12;s10;s1s4s9;s13s15;;s18;s18;s6;s19s21;s20s21;s5s18;s10;s11;s12;s13;s14;s15;s17;s4;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4338.inp" -scrdir="/scratch/" chk=000271946.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 000271946 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 16 16 16 14 14 14 12 12 12 12 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 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 18 19 19 20 20 21 21 22 23 24 16 6 6 5 16 32 24 21 8 9 10 11 13 12 16 15 25 14 26 14 27 17 28 29 17 30 31 19 20 24 22 33 23 34 22 23 35 36 37 1.2017 1.2215 1.2206 1.3588 1.4416 1.0294 1.3078 1.4766 1.4207 1.4332 1.4318 1.4307 1.432 1.3765 1.4995 1.372 1.0908 1.3731 1.091 1.4227 1.092 1.3716 1.0898 1.0899 1.4262 1.0904 1.0896 1.4097 1.4074 1.4764 1.3921 1.0898 1.3928 1.0961 1.4044 1.404 1.0956 1.0961 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 16 4 2 2 3 8 8 9 7 7 11 7 7 12 7 7 15 8 8 14 9 9 14 8 8 17 11 11 12 10 10 17 1 1 4 13 13 15 19 19 20 18 18 22 18 18 23 6 6 22 19 19 21 20 20 21 5 5 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 32 32 24 3 21 21 9 10 10 11 13 13 12 16 16 15 25 25 14 26 26 14 27 27 17 28 28 12 29 29 17 30 30 4 9 9 15 31 31 20 24 24 22 33 33 23 34 34 22 23 23 21 35 35 21 36 36 18 37 37 118.5692 122.091 119.3375 119.9359 124.6087 117.6162 117.7751 118.2937 119.0529 122.6526 119.5374 119.2243 121.2378 121.132 119.9164 118.921 120.4051 119.2104 120.3772 120.6487 118.6226 120.728 120.1249 120.9873 118.887 120.4813 118.6201 120.8982 120.2553 121.0165 118.7278 120.5672 120.7515 118.6806 123.41 126.3725 110.2128 120.2652 120.9874 118.7466 119.7682 118.3189 121.9129 120.2653 120.29 119.4447 120.3115 119.7198 119.9687 119.3731 119.5517 121.0752 119.2965 120.9987 119.7048 119.2832 120.8985 119.8183 118.4665 126.0915 115.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 32 5 5 32 32 4 4 2 2 3 3 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 16 16 7 7 12 12 7 7 25 25 8 8 26 26 9 9 27 27 8 8 28 28 10 10 30 30 20 20 24 24 19 19 24 24 19 19 20 20 18 18 33 33 18 18 34 34 6 6 23 23 6 6 22 22 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 5 16 16 16 16 24 24 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 1 9 1 9 18 37 22 23 22 23 11 13 11 13 12 16 12 16 15 25 15 25 14 26 14 26 17 28 17 28 14 27 14 27 1 4 1 4 17 30 17 30 12 29 12 29 11 29 11 29 15 31 15 31 13 31 13 31 22 33 22 33 23 34 23 34 5 37 5 37 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 36 179.9645 -0.5834 -0.281 -179.5317 -179.7486 1.0007 -179.96 0.0302 0.025 -179.9764 -179.9813 0.0173 0.6444 -179.6103 -179.0352 0.7101 -1.0802 -179.0487 178.5871 0.6186 -0.5435 178.4729 179.7915 -1.192 0.0387 179.7614 -179.7013 0.0214 -0.3407 179.8737 179.4001 -0.3855 0.8165 -178.8656 178.8048 -0.8773 99.6551 -81.1217 -78.3582 100.865 -0.0038 179.6802 -179.0087 0.6753 -0.3239 179.4441 179.9592 -0.2728 -0.1027 -179.876 179.586 -0.1873 -0.2095 -179.8868 179.5712 -0.1062 0.3874 -179.9281 -179.3031 0.3814 -0.0118 179.9902 179.9991 0.001 0.0114 -179.9891 -179.9998 -0.0003 -179.3159 0.6929 0.6951 -179.296 0.0018 -179.9986 179.9999 -0.0005 -0.0012 -179.9991 179.9993 0.0014 -179.9928 0.0076 0.0086 -179.991 179.9925 -0.0096 -0.0089 179.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 11090 LenP2D= 35170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.23D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00678 0.01078 0.01175 0.01413 0.01622 0.01653 0.01709 0.01723 0.01726 0.01782 0.01812 0.01854 0.01949 0.01978 0.01994 0.02000 0.02049 0.02054 0.02062 0.02092 0.02094 0.02101 0.02103 0.02127 0.02130 0.02152 0.02157 0.02243 0.02281 0.02663 0.02928 0.04756 0.09144 0.14995 0.15480 0.15910 0.15995 0.15996 0.15998 0.15999 0.16000 0.16001 0.16003 0.16011 0.16025 0.16055 0.20167 0.20875 0.22001 0.22006 0.22060 0.22098 0.22627 0.23200 0.23548 0.24115 0.24277 0.24665 0.24945 0.24981 0.25001 0.25008 0.25396 0.27203 0.27540 0.32060 0.33203 0.33778 0.34061 0.34120 0.34149 0.34594 0.34669 0.34710 0.34768 0.34813 0.34830 0.34837 0.34851 0.34910 0.36914 0.38019 0.38888 0.39812 0.40422 0.40847 0.41177 0.41706 0.42611 0.42851 0.44176 0.44523 0.45013 0.45619 0.47312 0.48340 0.48761 0.49602 0.50926 0.53699 0.65090 0.76463 0.94918 1.01948 RFO step: Lambda=-1.05628027D-06. 1 2 3 0.00199116 0.00000170 0.00000000 0.00000071 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.37407 2.44463 2.44310 2.59312 2.68430 1.95186 2.49297 2.79404 2.74602 2.73680 2.71894 2.70856 2.71086 2.65289 2.84987 2.64100 2.06903 2.63775 2.07183 2.69255 2.06884 2.63646 2.07195 2.06850 2.70185 2.07016 2.06929 2.69153 2.69728 2.76985 2.65609 2.07188 2.64988 2.06722 2.66941 2.67706 2.06546 2.06565 2.09520 2.10409 2.11380 2.06381 2.05898 2.16322 2.05996 2.06001 2.06229 2.05848 2.16132 2.08978 2.08527 2.10787 2.09581 2.17118 2.01620 2.11351 2.08924 2.07909 2.10784 2.07209 2.10311 2.11529 2.06756 2.10025 2.11222 2.06959 2.10128 2.09283 2.10368 2.08660 2.10577 2.09072 2.08655 2.14026 2.15564 1.98449 2.08954 2.10234 2.09104 2.08123 2.08275 2.11921 2.10881 2.08859 2.08578 2.10240 2.06924 2.11155 2.07636 2.07946 2.12736 2.07018 2.12932 2.08368 2.07638 2.12580 2.08100 2.09811 2.14081 2.04427 3.07647 -0.00555 -0.08183 3.13739 3.00187 -0.06210 3.13417 -0.00810 -0.00094 3.14048 3.14142 -0.00035 0.03366 -3.13251 -3.05981 0.05721 -0.07444 3.06721 3.01597 -0.12556 -0.04767 3.03772 -3.13819 -0.05280 0.02197 -3.13803 -3.09472 0.02847 -0.02409 3.13239 3.09267 -0.03404 0.06098 -3.09501 -3.08066 0.04653 2.43684 -0.78316 -0.70470 2.35849 0.00405 3.12694 -3.08166 0.04123 -0.03762 3.11788 3.12271 -0.00499 -0.00413 3.12370 -3.13105 -0.00322 -0.02045 -3.13691 3.10598 -0.01048 0.03097 -3.13559 -3.09197 0.02466 -0.00152 3.13975 3.14134 -0.00058 0.00134 -3.13888 -3.14154 0.00142 -3.13219 0.01004 0.01069 -3.13026 0.00048 -3.14112 -3.14079 0.00080 -0.00014 -3.14133 3.14004 -0.00115 -3.14102 0.00058 0.00076 -3.14083 3.14085 -0.00114 -0.00093 3.14027 0.00018 -0.00009 -0.00010 -0.00022 -0.00002 0.00004 0.00006 0.00051 0.00010 0.00005 0.00002 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00008 0.00009 0.00000 0.00006 0.00001 -0.00007 -0.00009 -0.00004 -0.00004 0.00002 0.00010 -0.00001 -0.00008 -0.00005 -0.00010 0.00007 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00008 0.00013 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00004 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00005 0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 0.00019 -0.00003 -0.00027 0.00030 -0.00035 -0.00043 0.00077 -0.00046 0.00021 0.00025 -0.00044 0.00016 0.00028 0.00036 -0.00047 0.00011 0.00091 -0.00052 -0.00080 -0.00079 0.00062 0.00062 0.00119 -0.00103 0.00035 0.00031 -0.00081 -0.00085 0.00061 0.00026 -0.00003 -0.00038 -0.00005 -0.00094 0.00063 -0.00025 0.00071 0.00063 0.00003 -0.00005 -0.00035 -0.00003 0.00001 0.00033 -0.00014 0.00013 -0.00050 -0.00022 -0.00078 0.00007 0.00002 0.00088 -0.00053 -0.00052 -0.00138 -0.00137 -0.00050 -0.00053 -0.00042 -0.00045 -0.00049 -0.00009 -0.00082 -0.00042 0.00106 0.00066 0.00019 -0.00020 0.00036 -0.00010 0.00008 -0.00038 -0.00004 0.00041 -0.00001 0.00044 -0.00019 -0.00001 -0.00026 -0.00007 0.00024 -0.00005 0.00031 0.00002 -0.00108 0.00102 -0.00115 0.00095 0.00008 0.00007 -0.00011 -0.00011 -0.00016 -0.00017 0.00013 0.00013 -0.00004 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 0.00005 2.37425 2.44448 2.44294 2.59261 2.68426 1.95199 2.49306 2.79592 2.74631 2.73698 2.71903 2.70839 2.71080 2.65288 2.84976 2.64100 2.06897 2.63783 2.07182 2.69235 2.06883 2.63645 2.07194 2.06850 2.70179 2.07013 2.06928 2.69139 2.69739 2.76956 2.65636 2.07189 2.65008 2.06726 2.66915 2.67676 2.06530 2.06552 2.09529 2.10472 2.11391 2.06315 2.05878 2.16301 2.06014 2.06004 2.06230 2.05847 2.16136 2.08971 2.08525 2.10795 2.09575 2.17104 2.01640 2.11347 2.08911 2.07925 2.10784 2.07228 2.10292 2.11531 2.06735 2.10045 2.11219 2.06974 2.10115 2.09295 2.10343 2.08671 2.10580 2.09063 2.08661 2.14057 2.15570 1.98413 2.08963 2.10213 2.09116 2.08139 2.08277 2.11903 2.10881 2.08841 2.08597 2.10237 2.06897 2.11184 2.07601 2.07904 2.12813 2.06972 2.12953 2.08393 2.07594 2.12597 2.08128 2.09847 2.14034 2.04437 3.07738 -0.00607 -0.08262 3.13660 3.00249 -0.06147 3.13535 -0.00913 -0.00059 3.14079 3.14061 -0.00120 0.03427 -3.13225 -3.05984 0.05683 -0.07449 3.06628 3.01660 -0.12582 -0.04697 3.03835 -3.13816 -0.05284 0.02162 -3.13805 -3.09471 0.02880 -0.02423 3.13253 3.09217 -0.03426 0.06020 -3.09494 -3.08064 0.04741 2.43631 -0.78368 -0.70608 2.35712 0.00355 3.12641 -3.08209 0.04078 -0.03810 3.11779 3.12189 -0.00540 -0.00307 3.12436 -3.13086 -0.00343 -0.02009 -3.13701 3.10606 -0.01085 0.03093 -3.13518 -3.09198 0.02510 -0.00171 3.13975 3.14108 -0.00065 0.00158 -3.13893 -3.14124 0.00144 -3.13327 0.01106 0.00954 -3.12931 0.00056 -3.14104 -3.14090 0.00068 -0.00030 -3.14150 3.14017 -0.00102 -3.14106 0.00055 0.00075 -3.14083 3.14093 -0.00105 -0.00088 3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000054 0.006593 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185457e-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 R36 R37 R38 R39 1 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 18 19 19 20 20 21 21 22 23 24 16 6 6 5 16 32 24 21 8 9 10 11 13 12 16 15 25 14 26 14 27 17 28 29 17 30 31 19 20 24 22 33 23 34 22 23 35 36 37 1.2563 1.2936 1.2928 1.3722 1.4205 1.0329 1.3192 1.4785 1.4531 1.4483 1.4388 1.4333 1.4345 1.4038 1.5081 1.3976 1.0949 1.3958 1.0964 1.4248 1.0948 1.3952 1.0964 1.0946 1.4298 1.0955 1.095 1.4243 1.4273 1.4657 1.4055 1.0964 1.4023 1.0939 1.4126 1.4166 1.093 1.0931 1.1087 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 16 4 2 2 3 8 8 9 7 7 11 7 7 12 7 7 15 8 8 14 9 9 14 8 8 17 11 11 12 10 10 17 1 1 4 13 13 15 19 19 20 18 18 22 18 18 23 6 6 22 19 19 21 20 20 21 5 5 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 32 32 24 3 21 21 9 10 10 11 13 13 12 16 16 15 25 25 14 26 26 14 27 27 17 28 28 12 29 29 17 30 30 4 9 9 15 31 31 20 24 24 22 33 33 23 34 34 22 23 23 21 35 35 21 36 36 18 37 37 120.5555 121.112 118.2474 117.9708 123.9434 118.027 118.0296 118.1608 117.9425 123.8345 119.7359 119.4771 120.7719 120.0809 124.3992 115.52 121.0952 119.7048 119.1229 120.7705 118.7218 120.4992 121.1971 118.4623 120.3354 121.0212 118.5786 120.3947 119.9104 120.5317 119.5532 120.6518 119.7893 119.5503 122.628 123.5092 113.7031 119.7218 120.455 119.8076 119.2459 119.3325 121.4216 120.8261 119.6676 119.5063 120.4587 118.5586 120.9826 118.9668 119.1444 121.8887 118.6126 122.0011 119.3863 118.9679 121.7996 119.2325 120.2129 122.6592 117.1279 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 16 32 5 5 32 32 4 4 2 2 3 3 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 16 16 7 7 12 12 7 7 25 25 8 8 26 26 9 9 27 27 8 8 28 28 10 10 30 30 20 20 24 24 19 19 24 24 19 19 20 20 18 18 33 33 18 18 34 34 6 6 23 23 6 6 22 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 5 16 16 16 16 24 24 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 24 24 1 9 1 9 18 37 22 23 22 23 11 13 11 13 12 16 12 16 15 25 15 25 14 26 14 26 17 28 17 28 14 27 14 27 1 4 1 4 17 30 17 30 12 29 12 29 11 29 11 29 15 31 15 31 13 31 13 31 22 33 22 33 23 34 23 34 5 37 5 37 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 176.2688 -0.3179 -4.6882 179.7593 171.9945 -3.558 179.5746 -0.4644 -0.0537 179.9362 179.9899 -0.0202 1.9288 -179.4793 -175.314 3.2779 -4.2649 175.7383 172.8026 -7.1942 -2.7316 174.0485 -179.805 -3.025 1.2588 -179.7957 -177.3145 1.631 -1.3802 179.473 177.1967 -1.9501 3.4938 -177.3312 -176.5091 2.6659 139.6206 -44.8718 -40.3764 135.1312 0.2321 179.1606 -176.5663 2.3622 -2.1554 178.6411 178.9179 -0.2856 -0.2364 178.975 -179.3961 -0.1847 -1.1718 -179.7317 177.9596 -0.6003 1.7745 -179.6562 -177.1565 1.4128 -0.087 179.8946 179.9854 -0.033 0.0767 -179.8445 -179.9972 0.0816 -179.4615 0.5754 0.6124 -179.3507 0.0278 -179.9728 -179.9539 0.0456 -0.008 -179.985 179.9112 -0.0658 -179.9671 0.0335 0.0434 -179.9561 179.9572 -0.0652 -0.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 0 0 0 306.2108999999998 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2.514472 0.000000 3.247295 8.987134 8.960635 1.032882 2.101085 8.293328 2.744284 3.994474 2.560216 2.642147 4.817024 3.737156 4.816219 4.726990 3.772242 2.115029 4.731243 4.003568 4.908091 4.855442 6.814931 6.274448 6.228492 2.540245 2.311875 5.818260 4.182212 5.815586 5.683576 4.250038 5.684373 0.000000 6.812933 4.834265 5.771545 4.886991 4.018923 4.655031 7.400812 8.607957 7.248919 6.753882 9.521862 8.339829 9.098467 9.416785 7.389800 6.267512 8.556877 2.185538 1.096394 3.453992 3.419028 2.166935 3.930608 2.704625 6.017586 10.462216 8.489789 10.081626 10.290033 7.200014 9.184725 4.760470 0.000000 4.145526 5.785668 4.854345 3.851840 2.542346 4.670915 6.762914 8.181887 5.957736 6.511481 8.786957 6.797355 9.142877 8.192362 7.682254 4.469042 8.933538 2.174132 3.443519 1.093927 3.430868 3.935813 2.177683 2.729876 5.577146 9.877058 6.515194 10.189654 8.910152 7.777361 9.847882 4.641461 4.347154 0.000000 8.534528 2.424142 3.970564 6.989800 5.848703 2.686736 9.722303 11.002797 9.434004 9.054331 11.886596 10.480080 11.538937 11.663780 9.718508 8.260473 10.959094 3.462887 2.190530 3.934682 2.169162 1.092995 3.452568 4.683038 8.201069 12.865443 10.476493 12.547482 12.493565 9.434617 11.570985 7.077060 2.524903 5.028497 0.000000 6.621113 3.976201 2.430454 6.322523 4.963756 2.691767 9.260001 10.686853 8.497621 8.887397 11.321621 9.316008 11.586933 10.715798 9.953800 7.010356 11.267211 3.458706 3.926824 2.185542 2.171218 3.450904 1.093095 4.704952 7.895700 12.409350 8.968510 12.647546 11.400599 9.891930 12.114837 7.008678 5.023205 2.541407 4.334417 0.000000 4.749004 6.850618 7.183780 2.576253 2.132665 6.325415 5.012525 6.236168 4.849115 4.514965 7.119188 5.967215 6.845448 7.017864 5.339545 3.993355 6.464146 2.204474 2.681197 3.497768 4.872323 4.084529 4.659520 1.108731 3.866358 8.082127 6.215020 7.843285 7.921224 5.397205 7.233483 2.340793 2.419884 3.825613 4.790444 5.638006 0.000000 0.6877467 0.0730505 0.0680079 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= 248 248 248 248 249 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 11068 LenP2D= 35049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.40D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1081.66699699833 -1081.06362856797 0.603368430357 -1079.32005376868 1.743574799289 -1081.95184160366 -2.631787834982 -1082.11423977172 -0.162398168057 -1082.13184848719 -0.017608715475 -1082.14162700923 -0.009778522040 -1082.14562326704 -0.003996257807 -1082.14680549334 -0.001182226300 -1082.14696931080 -0.000163817459 -1082.14699090149 -0.000021590692 -1082.14702749232 -0.000036590828 -1082.14703117520 -0.000003682882 -1082.14697216050 0.000059014706 -1082.14698011779 -0.000007957291 -1082.14697585886 0.000004258925 -1082.14698100703 -0.000005148169 -1082.14698121318 -0.000000206142 -1082.14698122733 -0.000000014150 -1082.14698122773 -0.000000000407 -1082.14698122779 -0.000000000055 -1082.14698122777 0.000000000013 -1082.14698123 22 1.078334808065e+03 -6.009166732232e+03 2.105667533880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00487844e+00 -1.66163831e-01 2.10105960e+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 35 36 37 8 8 8 7 7 7 6 6 6 6 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 0.022360627 0.011479506 -0.069831213 0.056299616 -0.022512751 0.074973331 0.026539508 0.014763813 -0.091902463 -0.006312105 0.001751490 -0.008892743 0.001283991 -0.000014067 -0.002318857 -0.067606354 0.006207076 0.014349872 0.011220910 -0.001308146 -0.002648164 -0.015675390 0.000948948 0.005514231 0.005914965 -0.009693756 -0.004775508 0.010872651 0.012262197 -0.003264167 -0.009917987 -0.012434625 0.003045699 -0.005287307 0.014757680 0.001755687 -0.006337749 0.015104901 0.002833347 0.005171345 0.015777355 -0.001361518 -0.006724852 -0.015948034 0.001588845 -0.013092231 -0.012709329 0.074488592 0.003433494 -0.016750232 -0.001917993 -0.017674827 0.000593857 0.009105888 -0.000879776 -0.000541793 0.003606931 -0.004651268 0.003135426 -0.012801806 -0.008615321 0.000482441 0.003496745 0.013345105 -0.003403427 0.007972388 0.005694841 0.001589955 -0.011830658 0.016467160 -0.001260512 -0.004689025 0.003090427 -0.000682604 -0.001229285 -0.003392775 0.000337566 0.001172715 0.002409649 0.000798807 -0.000906482 -0.004181643 0.000379269 0.001393061 -0.002080610 0.002744682 0.000958342 0.002005165 -0.002678815 -0.000945195 -0.002889493 -0.002677535 0.000872547 -0.002404995 0.000481745 0.001623957 -0.002095221 -0.000453452 0.003779689 -0.000630118 -0.000450089 0.002693272 0.000129024 0.000370270 -0.001914987 0.000482262 -0.000468755 0.002015067 -0.006270720 0.000020937 0.003989858 0.091902463 0.018771142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.17022723437 -1082.17047553903 -0.000248304654 -1082.17046956595 0.000005973076 -1082.17047802087 -0.000008454923 -1082.17057100829 -0.000092987412 -1082.17054426574 0.000026742541 -1082.17057642555 -0.000032159808 -1082.17057918317 -0.000002757613 -1082.17058022219 -0.000001039028 -1082.17058024120 -0.000000019005 -1082.17058024156 -0.000000000359 -1082.17058024168 -0.000000000117 -1082.17058024167 0.000000000001 -1082.17058024 13 1.077081572523e+03 -5.977226544925e+03 2.090433421834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797657 -18.797379 -18.759098 -14.208437 -14.088472 -14.070705 -10.027142 -9.978607 -9.969920 -9.955287 -9.948440 -9.943202 -9.943041 -9.942002 -9.941785 -9.940211 -9.933794 -9.931825 -9.931163 -9.931026 -9.930243 -9.929670 -9.929210 -9.929117 -1.106036 -0.989274 -0.950630 -0.944698 -0.827947 -0.820955 -0.801316 -0.770372 -0.749199 -0.728348 -0.711166 -0.695791 -0.683267 -0.666961 -0.614431 -0.591168 -0.586518 -0.578543 -0.570382 -0.559727 -0.540744 -0.513180 -0.494976 -0.493709 -0.480995 -0.466226 -0.465151 -0.458286 -0.445054 -0.439700 -0.426279 -0.421622 -0.416488 -0.410207 -0.406010 -0.402680 -0.395228 -0.380046 -0.376174 -0.371785 -0.365047 -0.363818 -0.352898 -0.336732 -0.333127 -0.320617 -0.319016 -0.312355 -0.284354 -0.277678 -0.267902 -0.260670 -0.258470 -0.254265 -0.246739 -0.235864 -0.230839 -0.223188 -0.215037 -0.142446 -0.107767 -0.090423 -0.068017 -0.066042 -0.055714 -0.020371 -0.008299 0.025056 0.036012 0.056051 0.072669 0.079771 0.085814 0.091680 0.097782 0.100938 0.105229 0.114456 0.116077 0.122597 0.128571 0.133421 0.138537 0.145687 0.147553 0.158249 0.172532 0.177399 0.179980 0.184540 0.191223 0.200473 0.206425 0.211205 0.217801 0.230825 0.235632 0.239041 0.241910 0.246108 0.250230 0.260757 0.270010 0.275367 0.280763 0.282669 0.291280 0.303302 0.307220 0.310214 0.316481 0.319896 0.321634 0.326600 0.328852 0.336049 0.339739 0.343084 0.347712 0.349594 0.351343 0.359514 0.362547 0.367627 0.370252 0.376741 0.381525 0.382280 0.386181 0.390521 0.395926 0.400202 0.405748 0.410232 0.410614 0.415447 0.423580 0.434344 0.440374 0.443993 0.456114 0.460698 0.470922 0.483633 0.486625 0.502415 0.511893 0.522760 0.528825 0.540507 0.543972 0.550125 0.558584 0.564705 0.572350 0.592143 0.596019 0.600299 0.611845 0.614980 0.625694 0.635907 0.657904 0.661242 0.666810 0.672636 0.679043 0.682859 0.707587 0.708882 0.732468 0.739476 0.754395 0.758096 0.791954 0.810700 0.819560 0.821138 0.843231 0.860064 0.875801 0.887507 0.896853 0.913165 0.927991 0.938763 0.942598 0.949671 0.957880 0.970831 0.973702 0.986569 1.012107 1.025649 1.040047 1.066904 1.083676 1.093444 1.108075 1.144421 1.159768 1.165475 1.185914 1.208147 1.211765 1.238754 1.251707 1.282098 1.307737 1.354726 1.374835 1.422273 1.438012 1.454042 1.517675 1.543602 1.683174 1.742451 22.240511 22.249289 22.452958 22.487820 22.508610 22.543645 22.547629 22.562452 22.564229 22.592259 22.626275 22.647749 22.674362 22.697383 22.702469 22.742485 22.745890 22.768320 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13255 0.85913 0.97949 0.85754 1.30361 1.02386 1.04025 0.41091 0.31620 0.27221 1.13276 0.85883 0.99082 0.93116 1.22828 1.01521 1.04218 0.37856 0.33262 0.30376 1.13276 0.85882 0.99135 0.93107 1.29974 1.03148 0.95372 0.41553 0.34047 0.25469 1.15924 0.83103 0.83665 0.73505 0.91099 1.12488 1.04274 0.11981 0.38295 0.26821 1.15989 0.83011 0.90219 0.77195 0.84842 0.92858 1.08955 -0.04159 0.22457 0.21168 1.15966 0.83047 0.89456 0.64617 1.00453 0.95636 0.94773 0.17707 0.23935 0.11908 1.17435 0.81375 0.74942 0.49615 0.89792 0.91485 0.78779 -0.11863 -0.06210 0.15377 1.17436 0.81382 0.75536 0.44546 0.89613 0.92339 0.78594 -0.27207 -0.06685 0.14898 1.17432 0.81384 0.74925 0.46418 0.88476 0.92158 0.80706 -0.05106 -0.11396 0.19590 1.17436 0.81398 0.75028 0.55585 0.92014 0.90860 0.79070 0.22707 0.01887 0.23721 1.17440 0.81399 0.75573 0.56149 0.92216 0.91340 0.77113 0.18974 0.09820 0.22835 1.17441 0.81399 0.75600 0.57421 0.90656 0.93837 0.75833 0.09324 0.15630 0.21014 1.17439 0.81399 0.75365 0.56176 0.92067 0.91603 0.77356 0.18828 0.08736 0.23316 1.17439 0.81413 0.75433 0.53200 0.90095 0.93694 0.77412 0.03538 0.10970 0.20593 1.17442 0.81412 0.75543 0.53671 0.89377 0.93937 0.76926 0.03151 0.12660 0.20791 1.17451 0.81393 0.78712 0.28740 0.90236 0.77861 0.80814 0.12136 0.12548 0.08636 1.17441 0.81414 0.75473 0.53574 0.89524 0.93706 0.77418 0.03964 0.09963 0.21813 1.17441 0.81395 0.76400 0.41854 0.90539 0.80480 0.88257 -0.12039 0.05896 -0.18059 1.17438 0.81405 0.75103 0.56898 0.91930 0.80660 0.88790 0.08192 0.20459 0.15639 1.17438 0.81402 0.75323 0.58353 0.92929 0.79986 0.88227 0.07665 0.19470 0.13814 1.17440 0.81401 0.77013 0.35611 0.77440 0.87278 0.92299 -0.06612 0.09956 -0.09998 1.17438 0.81404 0.75537 0.56167 0.93690 0.79796 0.88012 0.10739 0.19130 0.13820 1.17439 0.81403 0.75523 0.56555 0.92840 0.79224 0.89281 0.08311 0.18717 0.15878 1.17434 0.81412 0.76473 0.52106 0.91271 0.82035 0.87481 0.06717 0.22220 0.21421 0.51583 0.21376 0.51492 0.23982 0.51138 0.21639 0.51514 0.24180 0.51474 0.24634 0.51536 0.25002 0.51521 0.24874 0.48944 0.19503 0.51388 0.25065 0.50856 0.19720 0.50646 0.20611 0.50613 0.20501 0.51257 0.26931 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 35 36 37 O O O N N N C C C C 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 -0.195739 -0.214183 -0.209623 -0.411560 0.074649 0.025020 0.192715 0.395480 0.154127 -0.397048 -0.428594 -0.381554 -0.422841 -0.237886 -0.249097 0.114717 -0.242890 0.478373 -0.365141 -0.346057 0.381706 -0.357339 -0.351710 -0.385715 0.270407 0.245266 0.272229 0.243058 0.238924 0.234613 0.236044 0.315533 0.235475 0.294233 0.287429 0.288858 0.218123 0.00000 -3.44839834e+00 -9.18922416e-01 1.84672492e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7650 -2.3357 4.6939 10.2133 -173.3419 -130.6126 -141.6960 1.6843 -3.3621 0.8592 -24.7917 17.9376 6.8542 1.6843 -3.3621 0.8592 -742.2520 -28.0166 0.3732 -45.4409 34.3445 60.0501 28.4684 -22.5624 6.9407 0.3120 -20875.5407 -1424.5421 -658.6067 413.0434 -78.5965 254.6165 226.7024 91.5166 250.2103 -2871.4599 -3077.9009 -399.2366 51.0714 -7.0630 90.5449 0 -1082.1705802 7.006E-9 1.147E-4 -18.4320281,13.3361314,5.0958967,1.2522691,-2.4996295,0.638807 C01 [X(C18H13N3O3)] -3.4483983 -0.9189224 1.8467249 @ 0.000029383 0.000091835 -0.000150698 0.000001015 0.000013134 -0.000121330 0.000001665 -0.000107555 0.000072419 0.000286502 0.000063838 -0.000095298 -0.000264478 0.000017524 0.000036015 0.000505101 0.000094815 0.000011121 0.000055269 -0.000026026 -0.000064261 -0.000113530 0.000034325 0.000067560 0.000072951 0.000029314 -0.000109120 0.000028042 -0.000051446 0.000019436 -0.000006702 -0.000081721 -0.000004416 -0.000070476 0.000036235 0.000119361 0.000003242 0.000022261 0.000008439 0.000089140 0.000006895 -0.000062403 -0.000033575 0.000007940 0.000019226 -0.000084977 -0.000085469 0.000221008 0.000022391 0.000002622 -0.000039234 -0.000037693 -0.000045667 0.000111673 -0.000106314 0.000047649 -0.000031909 -0.000021843 0.000028580 -0.000006463 -0.000780348 0.000007528 0.000069280 0.000246345 -0.000052625 0.000004286 0.000223589 -0.000009635 -0.000055653 0.000151295 -0.000077180 -0.000063212 -0.000007218 0.000015166 0.000011519 0.000009509 0.000032884 0.000013719 0.000022776 -0.000026829 -0.000017470 0.000004174 -0.000015333 -0.000000864 -0.000021629 -0.000013822 0.000000569 -0.000002222 0.000018010 -0.000019618 -0.000012812 0.000020517 0.000016330 -0.000051472 -0.000016721 0.000017686 -0.000022666 0.000004239 -0.000008251 -0.000034737 -0.000005654 0.000008788 -0.000028928 0.000017354 -0.000027596 -0.000020090 -0.000018175 0.000026447 -0.000030679 0.000021191 0.000022914 306.2108999999998 AuxInfo=1/0/N:17,15,14,13,11,10,12,19,20,22,23,24,18,8,21,7,9,16,5,4,6,1,2,3/E:(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:37O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s7;s8;s9;s8;s11s12;s10;s1s4s9;s13s15;;s18;s18;s6;s19s21;s20s21;s5s18;s10;s11;s12;s13;s14;s15;s17;s4;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271946 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:17,15,14,13,11,10,12,19,20,22,23,24,18,8,21,7,9,16,5,4,6,1,2,3/E:(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:37O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s7;s8;s9;s8;s11s12;s10;s1s4s9;s13s15;;s18;s18;s6;s19s21;s20s21;s5s18;s10;s11;s12;s13;s14;s15;s17;s4;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5680.inp" -scrdir="/scratch/" chk=000271946-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 000271946 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 16 16 16 14 14 14 12 12 12 12 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 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 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 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 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| 0.000786 0.000118 0.020790 0.008240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.393499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.5409780538 266 628 266 83 83 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 37 37 37 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 0 0 0 306.2108999999998 AuxInfo=1/0/N:17,15,14,13,11,10,12,19,20,22,23,24,18,8,21,7,9,16,5,4,6,1,2,3/E:(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:37O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s7;s8;s9;s8;s11s12;s10;s1s4s9;s13s15;;s18;s18;s6;s19s21;s20s21;s5s18;s10;s11;s12;s13;s14;s15;s17;s4;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.802576 0.000000 8.991494 2.283122 0.000000 2.349559 8.692310 8.420582 0.000000 2.799673 7.397383 7.049981 1.372222 0.000000 8.771411 1.293640 1.292834 7.878018 6.535173 0.000000 3.681287 11.580736 11.381299 3.051411 4.385084 10.821216 0.000000 4.886523 12.937650 12.799414 4.417727 5.777389 12.212462 1.453129 0.000000 2.438147 11.128528 10.725765 2.452422 3.740116 10.271633 1.448252 2.489065 0.000000 4.189054 10.953351 10.882717 3.055581 4.187736 10.261482 1.438800 2.478131 2.547159 0.000000 5.126322 13.759923 13.508825 5.112807 6.470140 12.983344 2.496412 1.433305 2.848049 3.791240 0.000000 2.925167 12.105535 11.595506 3.582697 4.770818 11.208855 2.471095 2.839984 1.403847 3.808551 2.441712 0.000000 6.140327 13.575422 13.598875 5.393069 6.704115 12.935918 2.494185 1.434525 3.802459 2.834228 2.493216 4.274236 0.000000 4.332135 13.392380 12.970715 4.790694 6.062249 12.539199 2.868979 2.459634 2.464373 4.303321 1.395836 1.424835 3.770019 0.000000 5.578611 11.715513 11.820647 4.342446 5.393435 11.124417 2.469882 2.843445 3.815964 1.397557 4.275512 4.937701 2.443075 5.130384 0.000000 1.256307 9.798502 9.273014 1.420470 2.425400 8.880681 2.615260 3.909695 1.508086 3.105533 4.350280 2.463601 5.106116 3.800262 4.501420 0.000000 6.431898 13.021373 13.160870 5.368573 6.550495 12.447952 2.869567 2.463164 4.316742 2.456581 3.771107 5.132963 1.395157 4.921251 1.429759 5.347738 0.000000 5.075115 5.029763 5.029103 3.665431 2.415535 4.290465 6.584843 7.947165 6.110317 6.110342 8.736878 7.137227 8.695300 8.396221 7.065470 4.840423 8.316575 0.000000 6.441517 4.176917 4.800610 4.800693 3.696779 3.773316 7.560438 8.858305 7.243526 6.966477 9.719288 8.302869 9.467415 9.486696 7.742429 6.088926 8.975985 1.424298 0.000000 5.006621 4.806316 4.179263 4.246945 2.874792 3.777595 7.226049 8.638249 6.555496 6.845866 9.330811 7.476407 9.502717 8.831598 7.912452 5.125716 9.191988 1.427337 2.460152 0.000000 7.425846 2.378467 2.377827 6.414687 5.083714 1.478544 9.355826 10.740384 8.823663 8.816058 11.516281 9.784596 11.470461 11.098794 9.703378 7.456896 11.010653 2.811921 2.423339 2.428455 0.000000 7.504237 2.772122 3.650270 6.082023 4.874565 2.490885 8.906765 10.229778 8.534084 8.294475 11.077102 9.562965 10.847876 10.791176 9.061992 7.298636 10.327366 2.460869 1.405545 2.842144 1.412589 0.000000 6.304212 3.656322 2.777669 5.647981 4.276129 2.496624 8.618959 10.034691 7.950893 8.188713 10.731943 8.846777 10.874874 10.212819 9.204499 6.507765 10.512743 2.456175 2.834223 1.402256 1.416641 2.473167 0.000000 4.111793 6.460405 6.470109 2.306827 1.319223 5.755986 5.164091 6.501431 4.753978 4.751563 7.304331 5.832450 7.259713 7.032099 5.753680 3.613724 6.946315 1.465739 2.494473 2.523299 4.277467 3.790589 3.804293 0.000000 3.764980 10.008545 9.879789 2.506408 3.401021 9.287775 2.197760 3.473972 2.799664 1.094881 4.681866 4.185181 3.927205 4.962867 2.154377 2.786087 3.442159 5.227941 6.128186 5.898863 7.861293 7.407210 7.213353 3.958504 0.000000 6.202177 14.787440 14.582950 6.177346 7.540323 14.036149 3.482845 2.183277 3.944265 4.658466 1.096364 3.441082 2.707887 2.168813 4.897743 5.445774 4.098379 9.774922 10.713627 10.405898 12.565427 12.084700 11.807267 8.331024 5.624643 0.000000 2.629867 11.947251 11.284530 3.813131 4.789048 10.990841 3.454987 3.934732 2.152731 4.690642 3.433983 1.094782 5.368900 2.191889 5.910600 2.606513 6.201201 7.105535 8.338214 7.274671 9.613017 9.519097 8.593520 5.925193 4.886119 4.347944 0.000000 7.051587 14.616673 14.664054 6.406543 7.737862 13.991462 3.480504 2.182843 4.669708 3.930504 2.705952 4.895249 1.096427 4.096896 3.442705 6.057462 2.167146 9.736652 10.486946 10.556933 12.522535 11.876067 11.934310 8.290707 5.023073 2.456804 5.973606 0.000000 4.994538 14.167734 13.676005 5.693498 6.903396 13.290107 3.963415 3.455065 3.446955 5.397285 2.167695 2.183308 4.657641 1.094605 6.198189 4.645864 5.894704 9.222305 10.332021 9.590152 11.870530 11.610263 10.947709 7.898408 6.040115 2.508350 2.517672 4.799368 0.000000 6.186007 11.422659 11.625959 4.803169 5.651775 10.896194 3.460192 3.938443 4.705346 2.162055 5.369826 5.916961 3.430382 6.200701 1.095483 5.154525 2.188431 7.031886 7.584005 7.909883 9.523638 8.842633 9.121355 5.844421 2.474986 5.973154 6.840003 4.342479 7.275311 0.000000 7.502853 13.676930 13.924420 6.366078 7.494436 13.168526 3.964492 3.457807 5.411749 3.442485 4.657172 6.201100 2.166616 5.894112 2.190841 6.419085 1.095021 9.118816 9.674688 10.047321 11.753849 11.006299 11.333209 7.789112 4.336021 4.798546 7.277183 2.504943 6.816470 2.514472 0.000000 3.247295 8.987134 8.960635 1.032882 2.101085 8.293329 2.744283 3.994473 2.560216 2.642146 4.817023 3.737156 4.816219 4.726990 3.772242 2.115028 4.731243 4.003568 4.908091 4.855442 6.814932 6.274449 6.228492 2.540246 2.311875 5.818260 4.182211 5.815586 5.683576 4.250038 5.684373 0.000000 6.812933 4.834265 5.771545 4.886990 4.018922 4.655032 7.400811 8.607957 7.248920 6.753881 9.521861 8.339829 9.098467 9.416784 7.389799 6.267512 8.556876 2.185538 1.096393 3.453992 3.419028 2.166935 3.930607 2.704625 6.017585 10.462216 8.489789 10.081625 10.290033 7.200013 9.184724 4.760470 0.000000 4.145526 5.785668 4.854345 3.851840 2.542347 4.670915 6.762915 8.181887 5.957737 6.511481 8.786957 6.797356 9.142877 8.192362 7.682255 4.469042 8.933539 2.174131 3.443520 1.093927 3.430868 3.935813 2.177682 2.729877 5.577147 9.877058 6.515194 10.189654 8.910153 7.777362 9.847883 4.641462 4.347154 0.000000 8.534527 2.424142 3.970564 6.989799 5.848702 2.686736 9.722303 11.002797 9.434005 9.054331 11.886595 10.480080 11.538937 11.663779 9.718508 8.260472 10.959094 3.462887 2.190530 3.934682 2.169162 1.092995 3.452567 4.683037 8.201068 12.865443 10.476492 12.547482 12.493565 9.434617 11.570984 7.077060 2.524903 5.028497 0.000000 6.621113 3.976202 2.430455 6.322522 4.963756 2.691768 9.260001 10.686853 8.497622 8.887396 11.321620 9.316008 11.586933 10.715797 9.953799 7.010356 11.267210 3.458706 3.926824 2.185542 2.171218 3.450904 1.093095 4.704951 7.895699 12.409350 8.968509 12.647546 11.400599 9.891929 12.114837 7.008678 5.023205 2.541406 4.334417 0.000000 4.749004 6.850618 7.183780 2.576253 2.132665 6.325416 5.012525 6.236167 4.849115 4.514965 7.119187 5.967214 6.845447 7.017863 5.339545 3.993355 6.464146 2.204474 2.681197 3.497768 4.872324 4.084530 4.659520 1.108730 3.866358 8.082127 6.215020 7.843284 7.921224 5.397205 7.233483 2.340793 2.419884 3.825614 4.790444 5.638006 0.000000 C18H13N3O3 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 0 0 0 306.2108999999998 AuxInfo=1/0/N:17,15,14,13,11,10,12,19,20,22,23,24,18,8,21,7,9,16,5,4,6,1,2,3/E:(8,9)(10,11)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:37O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s7;s8;s9;s8;s11s12;s10;s1s4s9;s13s15;;s18;s18;s6;s19s21;s20s21;s5s18;s10;s11;s12;s13;s14;s15;s17;s4;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6877467 0.0730505 0.0680079 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= 14535 NPrTT= 76009 LenC2= 11068 LenP2D= 35049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.40D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1081.67432683478 -1080.95606035677 0.718266478009 -1079.42690998337 1.529150373399 -1081.94262280340 -2.515712820024 -1082.12099578450 -0.178372981099 -1082.14511135933 -0.024115574831 -1082.15619428324 -0.011082923912 -1082.16801922119 -0.011824937950 -1082.17014136774 -0.002122146553 -1082.17041772703 -0.000276359290 -1082.17051684543 -0.000099118398 -1082.17053414510 -0.000017299674 -1082.17054039817 -0.000006253062 -1082.17060405037 -0.000063652204 -1082.17060981810 -0.000005767729 -1082.17060423229 0.000005585814 -1082.17061264158 -0.000008409294 -1082.17061335214 -0.000000710557 -1082.17061349227 -0.000000140135 -1082.17061349740 -0.000000005129 -1082.17061349749 -0.000000000091 -1082.17061349753 -0.000000000039 -1082.17061349753 0.000000000000 -1082.17061350 23 1.077081359444e+03 -5.977226222716e+03 2.090433271720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.96D+03 2.96D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.79D+02 4.96D+00. 111 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.07D+00 1.14D-01. 111 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.23D-03 5.63D-03. 99 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.84D-07 5.40D-05. 26 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.09D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.55D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.459 13.994 245.459 19.372 -9.645 122.687 921.775 64.646 610.606 48.105 -68.512 251.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4163.500S 2018-03-15T07:33:05.000+01:00 -18.79766 -18.79738 -18.75910 -14.20844 -14.08849 -14.07072 -10.02715 -9.97861 -9.96993 -9.95529 -9.94844 -9.94321 -9.94304 -9.94200 -9.94179 -9.94021 -9.93380 -9.93182 -9.93116 -9.93103 -9.93024 -9.92967 -9.92921 -9.92912 -1.10604 -0.98928 -0.95063 -0.94470 -0.82795 -0.82096 -0.80132 -0.77038 -0.74920 -0.72835 -0.71117 -0.69579 -0.68327 -0.66696 -0.61443 -0.59117 -0.58652 -0.57854 -0.57038 -0.55973 -0.54075 -0.51318 -0.49498 -0.49371 -0.48100 -0.46623 -0.46515 -0.45829 -0.44505 -0.43970 -0.42628 -0.42162 -0.41649 -0.41021 -0.40601 -0.40268 -0.39523 -0.38004 -0.37617 -0.37178 -0.36505 -0.36382 -0.35290 -0.33673 -0.33313 -0.32062 -0.31902 -0.31235 -0.28436 -0.27768 -0.26790 -0.26067 -0.25847 -0.25426 -0.24674 -0.23586 -0.23084 -0.22319 -0.21504 -0.14245 -0.10777 -0.09042 -0.06802 -0.06604 -0.05571 -0.02037 -0.00830 0.02506 0.03601 0.05605 0.07267 0.07976 0.08581 0.09168 0.09777 0.10094 0.10523 0.11446 0.11608 0.12259 0.12857 0.13342 0.13853 0.14569 0.14755 0.15824 0.17253 0.17739 0.17999 0.18454 0.19122 0.20047 0.20641 0.21120 0.21780 0.23081 0.23563 0.23904 0.24190 0.24610 0.25024 0.26076 0.27000 0.27534 0.28078 0.28267 0.29128 0.30329 0.30721 0.31021 0.31648 0.31990 0.32162 0.32661 0.32886 0.33606 0.33972 0.34307 0.34770 0.34960 0.35134 0.35952 0.36255 0.36761 0.37024 0.37671 0.38152 0.38228 0.38616 0.39051 0.39591 0.40018 0.40575 0.41022 0.41061 0.41545 0.42358 0.43433 0.44037 0.44399 0.45611 0.46070 0.47089 0.48363 0.48662 0.50241 0.51188 0.52276 0.52882 0.54049 0.54396 0.55012 0.55858 0.56469 0.57235 0.59214 0.59600 0.60029 0.61184 0.61497 0.62568 0.63590 0.65790 0.66123 0.66679 0.67264 0.67906 0.68286 0.70758 0.70888 0.73247 0.73948 0.75437 0.75809 0.79194 0.81069 0.81956 0.82113 0.84323 0.86006 0.87580 0.88752 0.89685 0.91315 0.92799 0.93877 0.94261 0.94967 0.95788 0.97082 0.97369 0.98656 1.01211 1.02564 1.04003 1.06690 1.08368 1.09345 1.10808 1.14442 1.15977 1.16547 1.18593 1.20814 1.21186 1.23876 1.25172 1.28211 1.30773 1.35474 1.37480 1.42227 1.43799 1.45404 1.51766 1.54360 1.68316 1.74246 22.24051 22.24929 22.45296 22.48781 22.50861 22.54364 22.54763 22.56245 22.56423 22.59226 22.62627 22.64775 22.67436 22.69738 22.70247 22.74248 22.74589 22.76832 31.34485 31.39531 31.50937 41.45062 41.53965 41.55535 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 35 36 37 O O O N N N C C C C 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 -0.195768 -0.214185 -0.209626 -0.411652 0.074694 0.025056 0.192832 0.395450 0.154068 -0.397149 -0.428589 -0.381554 -0.422900 -0.237930 -0.249007 0.114863 -0.242851 0.478299 -0.365123 -0.346020 0.381592 -0.357363 -0.351589 -0.385793 0.270463 0.245264 0.272185 0.243084 0.238942 0.234577 0.236036 0.315569 0.235471 0.294234 0.287427 0.288842 0.218154 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 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.195768 -0.214185 -0.209626 -0.096084 0.074694 0.025056 0.192832 0.395450 0.154068 -0.126686 -0.183326 -0.109369 -0.179816 0.001012 -0.014430 0.114863 -0.006815 0.478299 -0.129652 -0.051786 0.381592 -0.069936 -0.062747 -0.167639 0.00000 -3.42951383e+00 1.69577783e+00 -1.22876846e+00 5.05458786e+02 1.39942324e+01 2.45459255e+02 1.93722476e+01 -9.64514085e+00 1.22687339e+02 -3.7621 -0.0006 -0.0005 0.0005 1.3703 5.5377 21.1095 27.5077 30.3262 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 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|A|A|A|A|A|A|A|A|A 21.0197 27.4268 30.3183 52.2512 70.2863 71.5034 89.1767 139.4821 167.7757 177.8457 180.8058 206.1295 229.7028 267.0762 270.3401 326.3024 337.6864 351.5710 405.5556 412.3906 412.9726 439.9508 471.1336 489.6733 502.4807 511.0041 517.8607 527.5809 574.8869 624.8453 633.9553 648.9225 662.1235 667.9788 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