Gaussian 09 GINC-KIMIK2025 CBGUSER 000265940 EM64L-G09RevD.01 4-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 313.65379999999976 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23665.inp" -scrdir="/scratch/" chk=000265940.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 000265940 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 35 16 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 17 17 18 19 19 20 20 21 22 22 23 15 11 16 7 10 24 6 12 30 21 11 15 9 11 19 16 20 14 17 13 14 18 21 25 16 18 26 27 22 28 23 29 31 23 32 33 1.7012 1.2128 1.2112 1.3841 1.4322 1.0307 1.3703 1.4008 1.0083 1.3491 1.5309 1.3607 1.4071 1.4826 1.4001 1.5039 1.3963 1.3898 1.4338 1.4371 1.409 1.4073 1.4448 1.0861 1.4778 1.3798 1.0886 1.0898 1.4011 1.0943 1.4025 1.0955 1.0783 1.3954 1.0907 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 12 5 4 4 11 9 9 11 8 8 16 4 4 14 2 2 7 5 5 13 12 12 18 10 10 12 1 1 7 3 3 9 10 10 18 13 13 17 8 8 22 9 9 23 6 6 13 19 19 23 20 20 22 4 4 4 5 5 5 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 10 24 24 12 30 30 21 11 15 15 11 19 19 16 20 20 14 17 17 7 8 8 13 14 14 18 21 21 12 25 25 7 16 16 9 15 15 18 26 26 17 27 27 22 28 28 23 29 29 13 31 31 23 32 32 22 33 33 126.5162 116.8031 116.6599 111.0781 120.5119 128.3953 107.8856 112.598 127.6541 119.6812 121.0449 119.9967 118.9569 121.2151 119.8332 118.9506 121.1371 116.2905 122.4518 119.3104 123.7643 116.9253 105.8852 131.7006 122.4124 119.4557 105.1469 135.3972 116.1013 122.739 121.1586 122.2903 113.8037 123.89 121.351 122.3738 116.274 120.7263 119.1549 120.1091 118.8342 119.8728 121.2924 119.9161 119.5486 120.5352 120.0369 119.3317 120.6312 110.0039 123.0014 126.9947 120.0603 119.7265 120.2131 120.156 119.6624 120.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 24 24 7 7 24 24 12 30 6 6 30 30 5 5 4 4 15 15 4 4 11 11 11 11 19 19 9 9 19 19 9 9 11 11 8 8 20 20 8 8 16 16 4 4 17 17 4 4 14 14 5 5 14 14 5 5 13 13 12 12 21 21 12 12 18 18 1 1 7 7 10 10 26 26 8 8 28 28 9 9 29 29 19 19 32 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 7 7 7 7 10 10 10 10 6 6 12 12 12 12 21 21 11 11 11 11 15 15 15 15 9 9 9 9 11 11 11 11 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 21 21 21 21 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 11 15 11 15 14 17 14 17 21 21 13 14 13 14 13 31 2 8 2 8 1 16 1 16 16 20 16 20 2 7 2 7 22 28 22 28 3 15 3 15 23 29 23 29 12 25 12 25 18 26 18 26 18 21 18 21 10 25 10 25 17 27 17 27 6 31 6 31 3 9 3 9 13 27 13 27 23 32 23 32 22 33 22 33 20 33 20 33 162.4708 -20.5432 -15.8051 161.1809 -39.3104 144.5881 138.9677 -37.1338 0.1524 178.8722 -0.1199 -179.6258 -178.7126 1.7815 -0.1216 179.9442 9.1579 -170.8894 -168.0957 11.857 -7.1848 174.3592 169.6123 -8.8437 -0.0872 -179.6884 179.4561 -0.145 172.5481 -7.4023 -7.0 173.0496 0.3282 -179.5685 179.8811 -0.0156 -176.7623 3.6225 2.8423 -176.773 -0.1185 179.7136 -179.7287 0.1034 -177.4825 2.147 -1.6249 178.0046 177.0682 -4.062 1.0225 179.8924 179.9333 0.0426 -0.5038 179.6056 -179.1894 1.1748 1.3736 -178.2622 -0.1821 -179.8996 179.6675 -0.05 0.048 179.9789 -179.8164 0.1145 2.9063 -177.4828 -178.5202 1.0907 -0.0589 179.6544 -178.918 0.7953 -0.2482 179.8641 179.6475 -0.2402 0.1992 -179.9234 -179.6307 0.2467 -0.0154 -179.8921 179.8717 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68408 LenC2= 11075 LenP2D= 35298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.73D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00752 0.01181 0.01486 0.01562 0.01655 0.01685 0.01735 0.01759 0.01778 0.01790 0.01824 0.01835 0.01902 0.01925 0.01984 0.02031 0.02079 0.02088 0.02090 0.02104 0.02112 0.02117 0.02125 0.02154 0.02197 0.03077 0.03544 0.04354 0.04613 0.15032 0.15853 0.15963 0.15975 0.15999 0.16000 0.16000 0.16004 0.16008 0.16015 0.21458 0.21944 0.22044 0.22487 0.22620 0.23525 0.23944 0.24159 0.24485 0.24576 0.24846 0.25024 0.25107 0.25115 0.26609 0.26996 0.30215 0.31224 0.32740 0.34179 0.34315 0.34650 0.34677 0.34741 0.34838 0.34996 0.35533 0.35839 0.36087 0.36446 0.37209 0.39538 0.39850 0.40977 0.41606 0.41662 0.42376 0.43439 0.43854 0.44097 0.45003 0.45583 0.45774 0.46287 0.46601 0.46952 0.48249 0.49241 0.49718 0.53325 0.60452 0.87237 0.99148 RFO step: Lambda=-2.64895830D-07. 1 2 3 0.00155992 0.00000107 0.00000000 0.00000109 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.42142 2.40888 2.40729 2.60639 2.68761 1.95424 2.64249 2.62486 1.92166 2.56882 2.86969 2.63581 2.68726 2.79157 2.67837 2.84619 2.66946 2.66797 2.71690 2.72020 2.66749 2.68644 2.72067 2.06377 2.77999 2.64520 2.07069 2.06825 2.66370 2.06813 2.66918 2.06769 2.05677 2.67840 2.06886 2.06961 2.30107 1.93523 2.02419 1.96675 2.06620 2.25002 1.83249 1.93447 2.26799 2.07793 2.09461 2.09832 2.09011 2.11839 2.08725 2.07700 2.12942 2.03424 2.11700 2.06381 2.14536 2.07401 1.84219 2.29437 2.14652 2.07674 1.83462 2.37181 2.03651 2.11796 2.12851 2.12524 2.00623 2.14972 2.10102 2.14146 2.04055 2.11640 2.06846 2.09818 2.07279 2.10959 2.10076 2.09246 2.07032 2.12039 2.09569 2.06243 2.12503 1.94873 2.08118 2.25328 2.09287 2.09547 2.09484 2.09977 2.09100 2.09241 2.72339 -0.50068 -0.17615 2.88296 -0.44979 2.76724 2.44004 -0.62612 0.00197 3.12324 -0.00254 -3.12767 -3.12115 0.03691 -0.00058 3.14114 0.06350 -3.07518 -3.00577 0.13873 -0.14523 3.06773 2.90817 -0.16206 -0.05967 3.11802 3.10053 -0.00497 3.11562 -0.02903 -0.04449 3.09405 0.00646 -3.14144 -3.11658 0.01870 -3.08083 0.04239 0.02487 -3.13510 -0.00073 3.13179 -3.10709 0.02544 -3.09304 0.02708 -0.03042 3.08970 3.08051 -0.07939 0.01377 3.13706 -3.13324 0.00201 -0.00636 3.12889 -3.13346 0.02975 0.02704 -3.09294 -0.01164 3.13993 3.13875 0.00714 -0.00091 3.14055 3.13271 -0.00901 0.12148 -3.00127 -3.08702 0.07340 0.00809 3.13975 -3.11490 0.01677 -0.00224 3.13729 -3.13734 0.00219 0.00495 -3.14103 -3.12723 0.00996 -0.00347 -3.14066 3.14019 0.00299 -0.00003 0.00002 0.00005 -0.00005 -0.00011 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00010 0.00002 -0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00007 0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00013 0.00002 -0.00004 -0.00008 -0.00002 0.00001 -0.00004 -0.00001 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0.00000 -0.00003 -0.00001 0.00019 0.00015 -0.00012 -0.00016 -0.00012 -0.00020 0.00017 0.00010 0.00016 0.00016 0.00000 0.00000 -0.00017 -0.00013 0.00003 0.00008 0.00005 0.00002 0.00005 0.00002 0.00032 -0.00002 0.00032 -0.00002 -0.00037 0.00036 -0.00025 0.00048 -0.00013 -0.00010 -0.00005 -0.00002 0.00005 0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00015 0.00016 0.00022 -0.00005 -0.00042 0.00019 0.00004 0.00001 -0.00002 0.00006 -0.00041 -0.00019 0.00006 0.00000 0.00000 -0.00031 0.00009 0.00001 0.00023 0.00004 0.00002 -0.00002 -0.00007 -0.00004 0.00018 -0.00005 0.00001 -0.00002 -0.00005 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00074 -0.00016 -0.00022 -0.00010 0.00009 0.00000 0.00010 -0.00020 0.00020 0.00001 -0.00009 0.00003 0.00006 -0.00009 -0.00003 0.00012 0.00029 -0.00010 -0.00019 -0.00039 0.00025 0.00014 0.00002 -0.00016 0.00014 -0.00011 0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00007 -0.00003 -0.00009 0.00004 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0.00001 -0.00003 0.00005 -0.00028 -0.00017 0.00002 -0.00008 -0.00002 -0.00030 0.00005 0.00000 0.00017 0.00000 -0.00001 -0.00003 -0.00007 -0.00005 0.00001 -0.00008 0.00001 -0.00002 -0.00006 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00059 -0.00022 -0.00018 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00003 -0.00008 0.00004 0.00004 -0.00006 -0.00002 0.00008 0.00025 -0.00012 -0.00015 -0.00019 0.00008 0.00011 0.00001 -0.00013 0.00011 -0.00008 0.00002 0.00006 0.00000 0.00001 -0.00001 0.00007 -0.00007 -0.00004 0.00005 -0.00015 0.00010 0.00011 0.00003 -0.00013 0.00000 0.00009 -0.00009 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00005 0.00000 -0.00007 0.00007 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00065 0.00089 -0.00026 -0.00003 0.00118 0.00143 0.00213 0.00238 0.00232 0.00150 -0.00130 -0.00111 -0.00038 -0.00019 -0.00242 -0.00083 0.00021 0.00033 0.00000 0.00012 -0.00071 -0.00007 -0.00046 0.00018 0.00003 0.00006 0.00000 0.00003 -0.00009 -0.00021 -0.00006 -0.00019 0.00005 0.00009 0.00003 0.00006 0.00056 0.00025 0.00053 0.00021 -0.00008 -0.00007 -0.00005 -0.00004 0.00014 -0.00015 -0.00012 -0.00042 -0.00016 0.00004 0.00007 0.00027 0.00021 -0.00021 0.00004 -0.00038 -0.00015 0.00015 0.00007 0.00037 -0.00009 -0.00028 0.00049 0.00030 0.00169 -0.00010 0.00117 -0.00062 -0.00008 0.00024 -0.00068 -0.00035 0.00004 0.00022 -0.00017 0.00002 -0.00008 -0.00009 -0.00012 -0.00012 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 3.42154 2.40901 2.40745 2.60634 2.68721 1.95440 2.64252 2.62487 1.92163 2.56886 2.86941 2.63564 2.68728 2.79149 2.67835 2.84589 2.66951 2.66796 2.71707 2.72019 2.66748 2.68642 2.72061 2.06372 2.78000 2.64513 2.07070 2.06823 2.66364 2.06812 2.66910 2.06768 2.05675 2.67838 2.06884 2.06960 2.30166 1.93500 2.02401 1.96672 2.06621 2.25002 1.83248 1.93443 2.26808 2.07790 2.09453 2.09836 2.09015 2.11833 2.08722 2.07708 2.12967 2.03412 2.11685 2.06362 2.14544 2.07412 1.84220 2.29424 2.14663 2.07666 1.83463 2.37187 2.03651 2.11797 2.12849 2.12531 2.00616 2.14968 2.10107 2.14131 2.04065 2.11651 2.06848 2.09805 2.07279 2.10968 2.10067 2.09242 2.07032 2.12043 2.09565 2.06242 2.12508 1.94873 2.08110 2.25335 2.09290 2.09546 2.09483 2.09980 2.09098 2.09239 2.72405 -0.49979 -0.17641 2.88293 -0.44861 2.76867 2.44217 -0.62374 0.00429 3.12475 -0.00383 -3.12878 -3.12152 0.03672 -0.00299 3.14031 0.06371 -3.07485 -3.00578 0.13885 -0.14594 3.06766 2.90770 -0.16188 -0.05964 3.11808 3.10053 -0.00493 3.11553 -0.02924 -0.04455 3.09386 0.00650 -3.14136 -3.11656 0.01877 -3.08027 0.04263 0.02540 -3.13488 -0.00081 3.13172 -3.10713 0.02539 -3.09289 0.02692 -0.03054 3.08928 3.08034 -0.07935 0.01384 3.13734 -3.13304 0.00179 -0.00632 3.12851 -3.13360 0.02991 0.02711 -3.09256 -0.01172 3.13966 3.13924 0.00744 0.00078 3.14045 3.13388 -0.00964 0.12140 -3.00103 -3.08770 0.07305 0.00812 3.13998 -3.11507 0.01679 -0.00232 3.13721 -3.13746 0.00207 0.00500 -3.14099 -3.12720 0.01000 -0.00343 -3.14063 3.14023 0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000022 0.006773 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.113763e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 17 17 18 19 19 20 20 21 22 22 23 15 11 16 7 10 24 6 12 30 21 11 15 9 11 19 16 20 14 17 13 14 18 21 25 16 18 26 27 22 28 23 29 31 23 32 33 1.8105 1.2747 1.2739 1.3792 1.4222 1.0341 1.3983 1.389 1.0169 1.3594 1.5186 1.3948 1.422 1.4772 1.4173 1.5061 1.4126 1.4118 1.4377 1.4395 1.4116 1.4216 1.4397 1.0921 1.4711 1.3998 1.0958 1.0945 1.4096 1.0944 1.4125 1.0942 1.0884 1.4174 1.0948 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 6 6 12 5 4 4 11 9 9 11 8 8 16 4 4 14 2 2 7 5 5 13 12 12 18 10 10 12 1 1 7 3 3 9 10 10 18 13 13 17 8 8 22 9 9 23 6 6 13 19 19 23 20 20 22 4 4 4 5 5 5 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 10 24 24 12 30 30 21 11 15 15 11 19 19 16 20 20 14 17 17 7 8 8 13 14 14 18 21 21 12 25 25 7 16 16 9 15 15 18 26 26 17 27 27 22 28 28 23 29 29 13 31 31 23 32 32 22 33 33 131.8418 110.8804 115.9773 112.6866 118.3845 128.9165 104.9937 110.8371 129.9463 119.0569 120.0122 120.2249 119.7544 121.3748 119.5903 119.0032 122.0067 116.5535 121.2951 118.2477 122.9201 118.8319 105.5496 131.4575 122.9863 118.9882 105.1158 135.8946 116.6833 121.3503 121.9545 121.7671 114.9484 123.17 120.3795 122.6966 116.9151 121.2611 118.5138 120.2168 118.7621 120.8709 120.3646 119.8892 118.6206 121.4891 120.074 118.1686 121.7553 111.6542 119.2426 129.1032 119.9124 120.0618 120.0257 120.3078 119.8053 119.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 24 24 7 7 24 24 12 30 6 6 30 30 5 5 4 4 15 15 4 4 11 11 11 11 19 19 9 9 19 19 9 9 11 11 8 8 20 20 8 8 16 16 4 4 17 17 4 4 14 14 5 5 14 14 5 5 13 13 12 12 21 21 12 12 18 18 1 1 7 7 10 10 26 26 8 8 28 28 9 9 29 29 19 19 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 7 7 7 7 10 10 10 10 6 6 12 12 12 12 21 21 11 11 11 11 15 15 15 15 9 9 9 9 11 11 11 11 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 21 21 21 21 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 11 15 11 15 14 17 14 17 21 21 13 14 13 14 13 31 2 8 2 8 1 16 1 16 16 20 16 20 2 7 2 7 22 28 22 28 3 15 3 15 23 29 23 29 12 25 12 25 18 26 18 26 18 21 18 21 10 25 10 25 17 27 17 27 6 31 6 31 3 9 3 9 13 27 13 27 23 32 23 32 22 33 22 33 20 33 20 156.039 -28.6866 -10.0929 165.1816 -25.7709 158.5511 139.8038 -35.8742 0.1131 178.9485 -0.1453 -179.2022 -178.8285 2.1146 -0.033 179.9738 3.6384 -176.1949 -172.2182 7.9485 -8.3211 175.768 166.6257 -9.2853 -3.4187 178.6496 177.6471 -0.2846 178.5116 -1.6633 -2.5491 177.2759 0.3699 -179.9914 -178.567 1.0717 -176.5186 2.4286 1.4249 -179.6279 -0.042 179.4383 -178.0229 1.4574 -177.2181 1.5516 -1.7428 177.0268 176.5 -4.5484 0.789 179.7405 -179.5217 0.1149 -0.3643 179.2723 -179.5338 1.7047 1.5494 -177.2122 -0.6667 179.905 179.8374 0.4091 -0.052 179.9403 179.4912 -0.5165 6.9605 -171.9603 -176.8734 4.2058 0.4633 179.8946 -178.4706 0.9607 -0.1282 179.7535 -179.7562 0.1255 0.2839 -179.9679 -179.1774 0.5709 -0.1986 -179.9467 179.9197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 313.65379999999976 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036432 0.000000 2.863727 5.365609 0.000000 3.137684 2.671985 4.817943 0.000000 4.511632 7.451454 6.745016 5.002775 0.000000 5.550111 8.523210 7.958380 5.983125 1.370342 0.000000 2.686741 2.373227 3.599368 1.384059 5.574031 6.707962 0.000000 4.585794 2.380673 3.633424 3.767048 7.779799 9.026600 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4.956225 6.163745 7.060387 11.172563 12.469368 6.002732 3.440179 3.930404 8.394569 4.676772 10.252542 11.138100 8.857440 6.257605 5.435776 9.429617 10.748302 2.175208 3.445096 12.434699 1.094792 2.181825 6.878531 8.287501 9.281452 11.562422 2.529679 4.363931 11.109488 13.402546 0.000000 7.455182 6.179699 4.903957 7.577136 11.051446 12.422211 6.271259 3.917854 3.438269 8.778875 5.394855 10.322732 11.402613 8.953637 5.957055 4.689506 10.004985 11.244619 3.438346 2.175392 12.596491 2.180658 1.095192 7.733474 8.189791 10.050614 12.170628 4.357045 2.532791 10.809848 13.631303 2.510890 0.000000 0.5868384 0.1228972 0.1093680 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 13203 NPrTT= 68408 LenC2= 10972 LenP2D= 34855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.70D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1426.88858956467 -1426.77833892994 0.110250634726 -1427.12095442533 -0.342615495394 -1427.17080123783 -0.049846812492 -1427.21126451399 -0.040463276163 -1427.21729359128 -0.006029077288 -1427.21888138741 -0.001587796130 -1427.21905214425 -0.000170756845 -1427.21908409701 -0.000031952760 -1427.21908856545 -0.000004468436 -1427.21907458893 0.000013976516 -1427.21907463415 -0.000000045213 -1427.21907485029 -0.000000216147 -1427.21907509873 -0.000000248433 -1427.21907512536 -0.000000026635 -1427.21907512754 -0.000000002184 -1427.21907512786 -0.000000000316 -1427.21907512795 -0.000000000086 -1427.21907512796 -0.000000000010 -1427.21907513 19 1.422460294213e+03 -7.139667883629e+03 2.393822496165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86618451e-01 -9.92174659e-01 -7.10759162e-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 25 26 27 28 29 30 31 32 33 17 8 8 7 7 7 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 -0.033194361 0.041137275 0.020528775 -0.012011981 -0.038673371 -0.070635498 0.012939771 0.051364179 0.067515817 -0.002912263 0.006348207 0.003856253 0.010438645 0.003565088 -0.024443182 -0.026191843 0.001428859 0.017713341 0.001180832 -0.023920093 -0.026672327 -0.004899725 0.000218247 -0.005821529 -0.008721250 0.003714296 0.002855760 0.008412706 -0.004557372 -0.024341384 0.001387148 0.039581792 0.069228891 -0.000209895 -0.000830642 0.003265577 -0.004181429 -0.001563651 0.012937976 -0.010760354 -0.004628913 0.012796913 0.031916682 -0.009887023 0.005545087 -0.006957928 -0.050785204 -0.063062400 0.011424184 -0.003090863 -0.001184332 -0.013771359 0.002577483 -0.002721574 0.003554022 -0.007317749 -0.009100269 0.006304088 0.005417924 0.010410693 0.018891749 -0.002664169 -0.006233316 0.005103725 -0.008972258 -0.009226662 0.007803113 0.004253383 0.009689429 0.005138428 0.000205028 0.003944591 0.003767127 -0.002887294 0.000693982 0.002818305 0.000843898 -0.003952785 -0.001464334 0.001164174 -0.003237261 -0.001334982 0.000311240 -0.000303776 -0.001835162 0.000215979 -0.000878946 0.000510365 -0.001820564 0.007395508 -0.007936079 0.001054749 0.003101350 0.002305708 -0.001688139 -0.000772322 0.002486346 -0.000114495 0.001107620 0.070635498 0.019443718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1427.24331705066 -1427.24339486649 -0.000077815830 -1427.24339081232 0.000004054172 -1427.24339549031 -0.000004677991 -1427.24340154190 -0.000006051588 -1427.24339971239 0.000001829506 -1427.24340191537 -0.000002202978 -1427.24340196808 -0.000000052707 -1427.24340207376 -0.000000105680 -1427.24340207553 -0.000000001767 -1427.24340207587 -0.000000000342 -1427.24340207598 -0.000000000111 -1427.24340207595 0.000000000024 -1427.24340208 13 1.421359202809e+03 -7.068103788961e+03 2.358625481460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -100.715746 -18.791741 -18.762540 -14.074546 -14.065250 -14.040409 -10.025205 -10.004746 -9.996262 -9.981241 -9.975870 -9.963566 -9.949851 -9.948606 -9.939796 -9.938397 -9.937975 -9.933643 -9.933275 -9.930923 -9.929198 -9.926190 -9.924053 -9.194507 -7.020501 -7.007017 -7.005486 -0.988530 -0.966970 -0.956524 -0.905249 -0.819220 -0.804659 -0.793024 -0.766405 -0.749940 -0.718410 -0.713591 -0.695527 -0.684754 -0.642228 -0.613309 -0.591742 -0.585618 -0.562465 -0.559302 -0.545117 -0.526918 -0.505219 -0.493807 -0.473033 -0.466413 -0.448177 -0.442144 -0.426601 -0.420316 -0.415681 -0.412887 -0.407644 -0.404664 -0.401714 -0.397404 -0.386069 -0.374041 -0.371347 -0.364766 -0.360544 -0.344252 -0.342439 -0.329142 -0.328850 -0.314739 -0.295470 -0.280515 -0.266749 -0.262627 -0.255118 -0.251519 -0.249741 -0.241169 -0.218742 -0.215030 -0.199083 -0.154050 -0.089095 -0.076299 -0.060511 -0.033540 -0.026948 -0.018932 -0.001240 0.027951 0.050839 0.063472 0.081167 0.088308 0.098069 0.108254 0.113154 0.114242 0.118915 0.121378 0.124571 0.130013 0.136888 0.151044 0.163384 0.164953 0.170619 0.179523 0.184498 0.191753 0.200222 0.201650 0.213337 0.228347 0.230999 0.244618 0.245197 0.249562 0.258699 0.263004 0.272866 0.277027 0.284786 0.288230 0.292932 0.298003 0.306430 0.309457 0.314819 0.319496 0.320505 0.334868 0.338390 0.341868 0.346833 0.350409 0.352770 0.358699 0.363459 0.366898 0.370241 0.380264 0.381368 0.386190 0.394048 0.395668 0.399269 0.402346 0.406202 0.406710 0.412663 0.422197 0.433167 0.440751 0.448866 0.452514 0.471815 0.479498 0.481011 0.491100 0.499432 0.502661 0.523493 0.524364 0.531334 0.538681 0.546427 0.560488 0.565852 0.569248 0.578466 0.586286 0.598539 0.604188 0.609149 0.636739 0.645456 0.670400 0.678554 0.691294 0.693873 0.707651 0.715270 0.729931 0.738775 0.751107 0.756246 0.773244 0.802718 0.815180 0.821639 0.839178 0.850180 0.862031 0.886486 0.907135 0.921140 0.931197 0.937522 0.942220 0.952850 0.963195 0.977638 0.982497 0.993229 1.000893 1.017737 1.037179 1.061976 1.070466 1.094301 1.106201 1.131005 1.131123 1.146965 1.166906 1.175772 1.182309 1.228585 1.253774 1.290447 1.330215 1.351049 1.414827 1.450307 1.471588 1.516086 1.651403 1.713421 5.890417 5.908762 5.950563 8.856016 22.217823 22.284816 22.439870 22.515997 22.530908 22.552221 22.560160 22.564675 22.572012 22.608198 22.654860 22.665791 22.684283 22.699900 22.715888 22.761708 22.762743 31.423181 31.484693 31.516513 41.513315 41.552164 217.764764 137.016843 29.117010 29.117083 22.045032 22.044558 22.049466 15.954005 15.954891 15.954547 15.954555 15.957551 15.953409 15.951829 15.952279 15.955654 15.954120 15.955548 15.953899 15.953872 15.954044 15.955272 15.952986 15.954975 21.398525 20.479171 20.497151 20.498802 2.531030 1.904682 2.585664 1.987880 1.668711 2.049170 1.910677 1.937918 1.912311 1.753146 1.692892 1.688419 1.941876 1.908353 1.625399 1.632767 1.563200 1.652405 1.548194 1.569087 1.357797 1.540260 1.521983 1.522728 1.710357 1.559528 1.532755 1.318863 1.529921 1.441100 1.299748 1.357531 1.202262 1.779815 1.454029 2.146727 1.857201 1.747679 1.473198 1.347566 1.570968 1.291354 1.529175 1.520028 1.645136 1.703771 2.058264 1.774837 1.480138 1.332338 2.226736 1.973479 1.688909 2.409697 1.514477 1.708387 1.957207 1.595879 1.650379 1.631783 1.721035 2.686399 1.964410 1.755821 1.913484 1.522216 1.601426 1.395171 1.389588 1.823297 1.861332 1.270135 1.778630 1.394461 1.588800 1.580323 1.195345 1.418106 1.815861 1.897879 2.004085 1.596857 1.177229 1.437179 1.279803 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-0.25952 -1.08598 0.06840 -0.30519 0.08962 0.39846 0.22149 -0.53921 0.10840 -0.30574 0.09278 -0.24976 -0.07816 0.07371 0.24437 -0.09163 -0.50228 -0.74141 -0.91304 0.42195 0.54513 -0.62557 0.12101 -0.77956 0.15025 0.43390 0.00887 -0.87461 -0.42707 0.38024 0.19749 -0.59516 -1.75282 1.91914 0.07650 -0.41879 -0.24381 -0.83357 -2.28092 0.96333 1.39339 -0.19352 -0.04328 0.27339 -2.48094 0.57178 0.32464 0.09567 0.18701 0.01575 -0.04243 -0.01779 -0.06228 -0.04431 0.01445 -0.07140 -0.00694 -0.06949 0.05625 0.01618 0.00228 0.00027 -0.05476 -0.00533 0.02715 0.10114 0.02128 -0.01486 -0.03057 0.01073 -0.00340 -0.00374 -0.00127 0.00465 0.00783 -0.01299 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22399 0.97509 1.00941 1.09537 0.91959 1.79492 1.79171 1.80039 0.22765 0.22837 0.22743 0.82665 0.78063 0.89408 0.77557 0.74649 0.89926 1.13254 0.85914 0.97484 0.87933 1.29796 1.03017 1.03356 0.42152 0.33469 0.25481 1.13256 0.85911 0.97942 0.86841 1.30203 1.03895 1.01269 0.41745 0.31865 0.26166 1.15908 0.83114 0.81803 0.76757 0.95850 1.13188 1.03574 0.09664 0.42438 0.26270 1.15920 0.83105 0.83134 0.74646 0.91755 1.16046 1.00684 0.14249 0.44027 0.21611 1.16012 0.83003 0.91758 0.79859 0.85633 0.87773 1.06785 0.04309 0.28699 0.16112 1.17435 0.81393 0.76015 0.32108 0.84828 0.85833 0.87183 -0.02799 -0.01407 -0.07611 1.17431 0.81377 0.75155 0.46511 0.89643 0.84825 0.88107 -0.08560 0.06989 -0.15696 1.17436 0.81373 0.75484 0.49090 0.90947 0.82272 0.86944 -0.01812 0.05308 -0.13639 1.17439 0.81415 0.76480 0.32386 0.81172 0.82163 0.93476 -0.09673 0.17232 -0.24680 1.17457 0.81362 0.78601 0.41735 0.92631 0.74724 0.81100 0.21588 0.19403 0.11242 1.17432 0.81392 0.76162 0.33984 0.94281 0.82421 0.83161 -0.16775 0.19277 -0.04427 1.17430 0.81396 0.75493 0.43590 0.89245 0.82177 0.92015 -0.12615 0.22854 -0.10049 1.17427 0.81410 0.74481 0.53436 0.91635 0.81349 0.91743 0.12629 0.24746 0.19069 1.17441 0.81384 0.72781 0.77661 0.83677 0.82369 0.89613 0.22984 0.11498 0.17977 1.17452 0.81376 0.78307 0.31757 0.89765 0.79064 0.81493 0.10102 0.12954 0.10828 1.17434 0.81412 0.74707 0.56182 0.90996 0.79735 0.91954 0.11931 0.25374 0.16724 1.17438 0.81407 0.75172 0.54776 0.92973 0.76008 0.92144 0.12999 0.23322 0.08236 1.17439 0.81398 0.75688 0.55876 0.90310 0.80987 0.89363 0.05405 0.19309 0.20781 1.17439 0.81398 0.75608 0.56421 0.89645 0.81709 0.89653 0.05661 0.18515 0.20562 1.17434 0.81414 0.76141 0.53390 0.95676 0.81313 0.83877 0.17306 0.24024 0.13637 1.17442 0.81412 0.75679 0.53830 0.91897 0.81690 0.86665 0.09282 0.18549 0.06496 1.17444 0.81411 0.75918 0.54047 0.93137 0.79884 0.86407 0.14694 0.12859 0.06283 0.47625 0.17224 0.51211 0.20424 0.51362 0.24396 0.51401 0.23917 0.51053 0.19983 0.50863 0.19526 0.49003 0.17660 0.51189 0.21564 0.51448 0.24219 0.51442 0.24216 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 Cl O O N N N 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 0.039536 -0.218564 -0.190931 -0.485652 -0.451767 0.000565 0.470222 0.342193 0.265967 0.525910 -0.198419 0.330921 0.184635 -0.479238 -0.573848 0.069014 -0.464487 -0.344749 -0.365566 -0.366096 -0.442121 -0.229435 -0.220844 0.351507 0.283651 0.242421 0.246825 0.289641 0.296109 0.333375 0.272476 0.243325 0.243422 0.00000 7.71525968e-01 -1.05436470e+00 -8.60459244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9610 -2.6799 -2.1871 3.9763 -122.3591 -145.8557 -137.6022 -10.4454 6.5605 -7.9202 12.9132 -10.5834 -2.3299 -10.4454 6.5605 -7.9202 234.6736 -21.5344 -43.8450 17.3017 -42.7388 -95.3233 -17.4817 -15.0597 -23.9181 3.2713 -9552.6820 -938.9903 -1478.1465 -7.5917 836.1698 370.0811 -277.2926 209.8188 -340.1550 -1910.5404 -2035.9890 -442.4738 -80.5722 14.4709 102.9224 0 -1427.2434021 7.96E-9 4.514E-5 9.6006597,-7.868468,-1.7321917,-7.7658789,4.8775612,-5.8884754 C01 [X(C17H10Cl1N3O2)] 0.771526 -1.0543647 -0.8604592 @ 0.000017381 -0.000022028 -0.000013991 -0.000026244 -0.000003393 -0.000016326 0.000000763 0.000049344 0.000026303 -0.000067769 -0.000057782 0.000141152 -0.000022331 -0.000099779 0.000021895 0.000033295 0.000189493 0.000043967 0.000006109 0.000080192 -0.000020687 -0.000013167 -0.000025705 -0.000035381 -0.000046722 0.000068111 0.000056741 0.000156623 0.000031768 -0.000009005 0.000024063 0.000047988 0.000049651 0.000001866 0.000036118 -0.000036071 -0.000015390 0.000064772 0.000008390 -0.000003029 0.000023999 -0.000022089 -0.000008112 -0.000075372 -0.000033052 0.000013374 -0.000102093 -0.000064452 -0.000086349 0.000003301 -0.000012394 0.000033739 0.000005202 0.000011288 0.000010456 -0.000006206 0.000005570 0.000050592 -0.000028075 -0.000016194 -0.000006652 -0.000143058 -0.000036827 -0.000023897 0.000010333 0.000009439 -0.000032296 0.000005498 -0.000011804 0.000006662 -0.000005795 -0.000028561 0.000004044 0.000000306 -0.000000498 -0.000009488 -0.000003673 0.000003986 0.000008121 0.000000298 0.000001790 -0.000001825 -0.000000112 -0.000001934 -0.000002324 -0.000002033 -0.000006737 -0.000006570 -0.000025000 -0.000017267 0.000011863 -0.000008691 0.000010688 -0.000003977 -0.000000673 -0.000000703 -0.000002811 -0.000007258 -0.000006886 313.65379999999976 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000265940 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24352.inp" -scrdir="/scratch/" chk=000265940-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 000265940 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 35 16 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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| 0.000251 0.000057 0.031904 0.008620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.442102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.8757232789 258 604 258 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184699 0.000000 2.982261 5.491653 0.000000 3.274518 2.618882 4.916479 0.000000 4.814467 7.373442 7.110360 5.011812 0.000000 5.970806 8.445958 8.432010 6.039683 1.398347 0.000000 2.807591 2.400690 3.681329 1.379241 5.638145 6.828289 0.000000 4.711084 2.419487 3.701586 3.751298 7.928342 9.201829 2.579129 0.000000 4.167832 3.687468 2.414919 4.286864 7.833563 9.167136 2.922748 1.422038 0.000000 3.327085 3.951787 5.581886 1.422224 3.754143 4.672128 2.557751 5.057859 5.416673 0.000000 4.198566 1.274722 4.219474 2.387139 6.951563 8.137846 1.518573 1.477235 2.511150 3.756528 0.000000 4.089165 6.165121 6.550084 3.731100 1.389017 2.320134 4.525633 6.940861 7.001376 2.403259 5.833347 0.000000 5.035464 6.675757 7.705874 4.248288 2.252425 2.316245 5.317134 7.817676 8.031940 2.829981 6.559580 1.439466 0.000000 3.128579 4.875411 5.378252 2.478803 2.553063 3.702605 3.134513 5.530272 5.619696 1.411827 4.447206 1.411574 2.505415 0.000000 1.810535 3.646461 2.410722 2.513604 5.623009 6.888392 1.394811 2.914555 2.537434 3.266409 2.511774 4.721104 5.703565 3.398101 0.000000 2.772929 4.218559 1.273881 3.840606 6.765432 8.090598 2.520906 2.553590 1.506138 4.700501 2.946077 6.014917 7.098151 4.710587 1.471109 0.000000 4.422288 4.671204 6.885865 2.432679 4.153956 4.677138 3.752311 6.178181 6.672097 1.437723 4.773757 2.792973 2.428037 2.483759 4.548552 6.004161 0.000000 5.173706 6.016954 7.845125 3.732095 3.594279 3.721472 4.993034 7.473440 7.877030 2.472886 6.097636 2.465050 1.421605 2.897553 5.624189 7.084413 1.399782 0.000000 6.125482 2.878334 4.874669 4.888700 9.178601 10.437718 3.878053 1.417333 2.461750 6.236745 2.503842 8.179256 9.004668 6.780665 4.331674 3.850289 7.257008 8.580548 0.000000 5.282995 4.866809 2.838721 5.697793 9.013881 10.376111 4.334491 2.449805 1.412617 6.810069 3.802338 8.280557 9.372802 6.924324 3.827612 2.515373 8.081734 9.272409 2.833070 0.000000 6.055911 8.067750 8.723182 5.649426 2.187872 1.359359 6.647730 9.125396 9.251334 4.228857 7.918193 2.285981 1.439718 3.646768 6.905732 8.240869 3.841770 2.651994 10.328107 10.548932 0.000000 6.927275 4.286531 5.093028 6.160111 10.198916 11.508448 5.024972 2.446806 2.835624 7.474859 3.796156 9.292646 10.213882 7.890892 5.189301 4.341089 8.567338 9.872927 1.409572 2.454490 11.499720 0.000000 6.569129 5.104813 4.250052 6.496585 10.122816 11.478308 5.205975 2.822663 2.447509 7.719058 4.299687 9.335179 10.376202 7.950754 4.984822 3.817592 8.927246 10.179222 2.447108 1.412471 11.597482 1.417350 0.000000 4.258986 2.042931 5.672531 1.034141 5.755481 6.687634 1.997122 3.816952 4.654583 2.092992 2.341501 4.435202 4.741493 3.298571 3.325999 4.504883 2.630677 3.992359 4.721956 6.035116 6.164484 6.085048 6.638491 0.000000 2.819889 4.827998 4.602147 2.747603 2.911577 4.246315 2.915594 5.037062 4.948956 2.188675 4.185123 2.194761 3.498924 1.092101 2.903971 4.013559 3.478979 3.989062 6.308650 6.165885 4.475365 7.297298 7.233474 3.641209 0.000000 4.957385 4.409254 7.270347 2.616426 5.248722 5.721728 3.939073 6.166157 6.815585 2.184455 4.720270 3.888072 3.428348 3.458936 4.891781 6.304202 1.095763 2.168861 7.128301 8.223241 4.789322 8.481325 8.961794 2.452355 4.363895 0.000000 6.126988 6.718050 8.842572 4.601118 4.446732 4.285234 5.910091 8.344817 8.821523 3.465345 6.928749 3.467021 2.194429 3.991959 6.597940 8.066455 2.169363 1.094472 9.395280 10.227108 3.017646 10.722088 11.094649 4.703920 5.083369 2.504559 0.000000 6.724900 2.546518 5.829137 4.960119 9.444341 10.637338 4.203142 2.166234 3.443154 6.319857 2.694057 8.371845 9.068895 7.009156 4.942577 4.717706 7.187090 8.523648 1.094406 3.927193 10.420688 2.190017 3.449455 4.568428 6.666459 6.943773 9.258621 0.000000 5.309122 5.812144 2.479187 6.308205 9.164218 10.534974 4.931126 3.430584 2.156850 7.295482 4.666125 8.550640 9.710504 7.257610 4.140382 2.682840 8.607485 9.724916 3.926929 1.094174 10.809380 3.456722 2.195233 6.775727 6.430454 8.831682 10.708462 5.020841 0.000000 4.850710 7.681739 6.841009 5.436071 1.016899 2.083611 5.844068 7.957532 7.722578 4.328526 7.136167 2.176710 3.251020 2.974544 5.652998 6.627339 4.959975 4.550173 9.210248 8.801086 3.140374 10.125765 9.939601 6.245671 2.959062 6.051756 5.443311 9.564891 8.862232 0.000000 7.020080 8.908996 9.756308 6.526865 3.219810 2.116125 7.599719 10.097163 10.269970 5.113194 8.842585 3.354069 2.287806 4.679653 7.905574 9.267328 4.492630 3.150332 11.278219 11.585228 1.088398 12.482633 12.620506 6.957842 5.548118 5.311729 3.139111 11.319477 11.859691 4.116011 0.000000 8.007810 4.956225 6.163746 7.060387 11.172564 12.469368 6.002732 3.440179 3.930404 8.394569 4.676772 10.252542 11.138101 8.857441 6.257605 5.435776 9.429617 10.748302 2.175208 3.445096 12.434699 1.094792 2.181825 6.878531 8.287500 9.281451 11.562422 2.529679 4.363931 11.109488 13.402546 0.000000 7.455181 6.179698 4.903957 7.577135 11.051445 12.422210 6.271258 3.917854 3.438269 8.778875 5.394855 10.322731 11.402612 8.953638 5.957055 4.689505 10.004985 11.244618 3.438346 2.175392 12.596490 2.180658 1.095192 7.733474 8.189790 10.050613 12.170627 4.357044 2.532791 10.809847 13.631303 2.510890 0.000000 C17H10ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:23,22,20,19,18,17,14,21,13,10,9,8,12,15,7,16,11,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:33ClO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s4;;s8;s4;s2s7s8;s5;s12;s10s12;s1s7;s3s9s15;s10;s13s17;s8;s9;s6s13;s19;s20s22;s4;s14;s17;s18;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5868384 0.1228972 0.1093680 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= 13203 NPrTT= 68408 LenC2= 10972 LenP2D= 34855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.70D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1426.92249384947 -1426.26598456147 0.656509287999 -1426.79873082019 -0.532746258725 -1425.27952564720 1.519205172989 -1427.19584906841 -1.916323421201 -1427.20312659542 -0.007277527014 -1427.23887143251 -0.035744837091 -1427.24256860875 -0.003697176240 -1427.24320218465 -0.000633575900 -1427.24327665263 -0.000074467980 -1427.24329198043 -0.000015327798 -1427.24336763562 -0.000075655189 -1427.24336745702 0.000000178591 -1427.24336788387 -0.000000426845 -1427.24336807706 -0.000000193195 -1427.24336814110 -0.000000064037 -1427.24336815419 -0.000000013094 -1427.24336815606 -0.000000001865 -1427.24336815610 -0.000000000041 -1427.24336815607 0.000000000028 -1427.24336815614 -0.000000000066 -1427.24336816 21 1.421359253178e+03 -7.068104052901e+03 2.358625708289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861161. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.11D+03 3.35D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.57D+02 2.77D+00. 99 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.89D+00 3.24D-01. 99 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.24D-03 4.20D-03. 93 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 9.16D-07 7.14D-05. 24 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.08D-10 9.92D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.34D-14 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 516 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.885 13.192 230.648 -10.337 -12.816 116.902 864.963 109.571 735.382 -6.279 -34.009 222.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3073.600S Sun Mar 4 15:33:56 2018 -100.71575 -18.79174 -18.76254 -14.07454 -14.06525 -14.04041 -10.02520 -10.00474 -9.99626 -9.98124 -9.97587 -9.96357 -9.94985 -9.94860 -9.93980 -9.93839 -9.93797 -9.93364 -9.93327 -9.93092 -9.92920 -9.92620 -9.92405 -9.19451 -7.02050 -7.00702 -7.00549 -0.98853 -0.96697 -0.95652 -0.90525 -0.81922 -0.80466 -0.79302 -0.76640 -0.74994 -0.71841 -0.71359 -0.69552 -0.68475 -0.64223 -0.61331 -0.59174 -0.58562 -0.56246 -0.55930 -0.54512 -0.52691 -0.50522 -0.49381 -0.47303 -0.46641 -0.44818 -0.44214 -0.42660 -0.42031 -0.41568 -0.41289 -0.40764 -0.40467 -0.40171 -0.39740 -0.38607 -0.37404 -0.37135 -0.36477 -0.36054 -0.34425 -0.34244 -0.32914 -0.32885 -0.31474 -0.29547 -0.28051 -0.26674 -0.26262 -0.25511 -0.25152 -0.24974 -0.24117 -0.21874 -0.21503 -0.19908 -0.15405 -0.08909 -0.07630 -0.06051 -0.03354 -0.02695 -0.01893 -0.00124 0.02795 0.05084 0.06347 0.08116 0.08831 0.09807 0.10826 0.11315 0.11424 0.11893 0.12137 0.12456 0.13001 0.13689 0.15104 0.16340 0.16496 0.17062 0.17952 0.18449 0.19175 0.20023 0.20164 0.21335 0.22834 0.23107 0.24464 0.24520 0.24958 0.25868 0.26299 0.27285 0.27709 0.28482 0.28821 0.29293 0.29802 0.30643 0.30945 0.31483 0.31948 0.32049 0.33485 0.33838 0.34187 0.34686 0.35041 0.35279 0.35872 0.36344 0.36689 0.37026 0.38029 0.38136 0.38618 0.39405 0.39571 0.39924 0.40235 0.40618 0.40670 0.41268 0.42220 0.43318 0.44073 0.44886 0.45250 0.47181 0.47951 0.48100 0.49108 0.49942 0.50266 0.52350 0.52436 0.53133 0.53867 0.54642 0.56046 0.56589 0.56925 0.57845 0.58631 0.59854 0.60418 0.60914 0.63675 0.64545 0.67039 0.67856 0.69128 0.69387 0.70767 0.71526 0.72993 0.73880 0.75113 0.75627 0.77325 0.80271 0.81520 0.82164 0.83918 0.85018 0.86203 0.88648 0.90713 0.92113 0.93117 0.93750 0.94219 0.95285 0.96320 0.97768 0.98250 0.99325 1.00091 1.01775 1.03720 1.06199 1.07046 1.09441 1.10624 1.13100 1.13114 1.14700 1.16689 1.17577 1.18231 1.22857 1.25371 1.29050 1.33018 1.35105 1.41482 1.45032 1.47158 1.51606 1.65139 1.71342 5.89044 5.90878 5.95060 8.85602 22.21783 22.28482 22.43987 22.51600 22.53091 22.55222 22.56016 22.56468 22.57202 22.60820 22.65486 22.66580 22.68429 22.69990 22.71589 22.76171 22.76274 31.42318 31.48470 31.51651 41.51332 41.55216 217.76476 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 Cl O O N N N 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 0.039556 -0.218586 -0.190990 -0.485557 -0.451754 0.000570 0.470134 0.342224 0.266124 0.525897 -0.198274 0.330867 0.184751 -0.479351 -0.574229 0.069256 -0.464448 -0.344747 -0.365563 -0.366235 -0.442169 -0.229425 -0.220898 0.351510 0.283711 0.242422 0.246828 0.289628 0.296129 0.333367 0.272488 0.243321 0.243443 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 Cl O O N N N C C C C C C C C C C C C C C C C C 0.039556 -0.218586 -0.190990 -0.134047 -0.118387 0.000570 0.470134 0.342224 0.266124 0.525897 -0.198274 0.330867 0.184751 -0.195640 -0.574229 0.069256 -0.222026 -0.097919 -0.075935 -0.070106 -0.169681 0.013897 0.022545 0.00000 -9.04658470e-01 1.18992135e+00 4.61648854e-01 4.58885216e+02 1.31924267e+01 2.30648377e+02 -1.03373317e+01 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