Gaussian 09 GINC-KIMIK2022 CBGUSER 000128488 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.25049999999976 0 1 AuxInfo=1/0/N:11,12,13,19,20,21,22,14,9,15,18,23,10,17,16,8,6,7,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.1,17.2,18.2,19.4,20.1,21.1,22.1/rA:43SO1O1O1N4N2N2N1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5;s1s9;s5;s5;s5;s10;s1;s2s3s14;s4s15;s17;s18;s18;s19;s20;s6s21s22;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22464.inp" -scrdir="/scratch/" chk=000128488.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 000128488 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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 R40 R41 R42 R43 1 1 2 3 4 5 5 5 5 6 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 10 15 16 16 17 9 11 12 13 7 23 8 10 24 25 14 26 27 28 29 30 31 32 33 34 35 16 36 37 17 38 39 18 19 20 21 40 22 41 23 42 23 43 1.8393 1.812 1.251 1.2396 1.2228 1.5435 1.5125 1.5095 1.5169 1.257 1.4225 1.1333 1.5338 1.1385 1.1093 1.5171 1.1192 1.1429 1.0981 1.0975 1.0991 1.1079 1.132 1.1157 1.1021 1.1005 1.5694 1.1049 1.1041 1.5043 1.1092 1.1078 1.4809 1.4021 1.4118 1.3955 1.0943 1.3878 1.0953 1.4072 1.0872 1.413 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 9 9 9 11 11 12 7 5 5 5 10 10 24 1 1 1 9 9 14 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 10 10 10 16 16 36 1 1 1 17 17 38 2 2 3 4 4 15 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 6 6 21 1 5 5 5 5 5 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 15 11 12 13 12 13 13 23 10 24 25 24 25 25 9 14 26 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 15 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 105.167 108.7031 114.4514 108.4113 108.4347 109.2836 107.4675 124.8564 115.8745 107.7283 108.5571 107.0512 111.6635 105.3681 109.4938 104.1822 107.9723 112.7198 112.0261 110.0526 109.7997 112.3104 112.4101 105.9607 106.7633 109.2501 111.8095 111.4996 111.8072 108.2903 106.0292 107.118 110.0753 111.5245 111.8255 107.1635 108.3861 107.691 107.797 113.6482 112.0692 107.6755 108.621 106.856 108.9496 107.0384 110.9155 113.3046 110.8412 105.7163 127.8032 115.0437 116.5767 119.1439 121.3613 119.4919 122.649 117.8257 119.5084 120.5589 120.5144 118.9189 120.836 119.0209 120.1428 119.2425 119.3468 121.4088 118.9656 121.1503 119.8822 124.597 114.5263 120.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 6 6 7 7 8 8 42 42 -1 -2 191.8898 estimate D2E/DX2|estimate D2E/DX2 180.3696 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 7 7 5 5 5 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 10 10 36 36 37 37 1 1 38 38 39 39 4 4 15 15 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 14 26 17 38 39 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 22 1 14 26 1 14 26 1 14 26 16 36 37 16 36 37 16 36 37 2 3 2 3 2 3 4 18 4 18 4 18 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 6 22 6 22 6 21 6 21 -67.0711 172.1285 55.1422 -48.8223 -171.6909 73.4482 125.8892 6.0743 -107.5545 4.5112 -115.3036 131.0675 -115.4151 124.77 11.1412 -55.4626 62.1592 -174.1509 69.5307 -172.8475 -49.1576 -173.608 -55.9862 67.7037 -178.7369 -57.3423 62.5482 59.7377 -178.8677 -58.9772 -58.2854 63.1093 -177.0002 62.6669 -178.5246 -57.8714 -179.0052 -60.1968 60.4564 -61.5334 57.275 177.9283 2.1716 -178.0191 142.4504 -102.0825 22.6948 -97.3674 18.0997 142.877 17.4734 132.9405 -102.2822 166.1956 46.9414 -74.3312 47.5779 -71.6764 167.051 -78.271 162.4747 41.2021 -84.8456 87.1382 38.1415 -149.8748 153.5151 -34.5011 90.8487 -89.7641 -150.1241 29.263 -31.4667 147.9205 -156.0225 22.4714 24.6044 -156.9018 179.3829 0.4121 0.9135 -178.0574 -179.8934 -0.0659 -1.3506 178.4769 -0.0374 -179.5411 178.9497 -0.5541 0.8865 -179.6194 -178.9391 0.5551 179.3665 -0.4314 -1.1403 179.0618 -179.8095 0.0076 0.6898 -179.4931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13897 LenP2D= 43160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.35D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00233 0.00255 0.00362 0.00395 0.00612 0.00692 0.00819 0.00958 0.01389 0.01703 0.01850 0.01869 0.01955 0.02022 0.02044 0.02083 0.02099 0.02102 0.02135 0.02782 0.03436 0.03648 0.04018 0.04251 0.04807 0.04845 0.04915 0.05170 0.05345 0.05596 0.05643 0.05821 0.05844 0.05983 0.06231 0.06257 0.06332 0.06686 0.07174 0.07528 0.07946 0.08962 0.09692 0.10000 0.11165 0.12192 0.12953 0.14046 0.14303 0.14967 0.15459 0.15852 0.15893 0.15954 0.16001 0.16003 0.16011 0.16018 0.16105 0.16236 0.16384 0.16530 0.17399 0.18019 0.18485 0.21861 0.21992 0.22583 0.22707 0.23015 0.24136 0.24305 0.24966 0.25042 0.25100 0.25268 0.25633 0.25720 0.26410 0.27504 0.29023 0.29187 0.29483 0.29795 0.30411 0.30738 0.30949 0.31307 0.31829 0.31902 0.32037 0.32691 0.32734 0.32841 0.32877 0.33146 0.33231 0.33449 0.33587 0.33803 0.33845 0.33950 0.34204 0.34320 0.34405 0.34597 0.35122 0.35667 0.40719 0.41435 0.42026 0.44091 0.44690 0.45458 0.47817 0.66998 0.71828 0.80777 0.83483 0.91269 1.33439 1.54598 RFO step: Lambda=-1.03683179D-07. 1 2 3 0.00218499 0.00000197 0.00000000 0.00000082 0.00000001 0.00000001 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 R40 R41 R42 R43 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.63378 3.62450 2.47138 2.44411 2.42060 2.99527 2.89801 2.89888 2.88314 2.39727 2.69490 2.23956 2.93049 2.08723 2.07960 2.92790 2.07951 2.09588 2.08313 2.08307 2.08373 2.07896 2.08600 2.08316 2.08266 2.08167 2.96939 2.08848 2.08285 2.86568 2.08123 2.08123 2.81139 2.68987 2.69364 2.65359 2.06750 2.64727 2.06779 2.68894 2.07087 2.68432 2.06674 1.79194 1.88130 2.00413 1.89796 1.89170 1.91187 1.87585 2.11840 2.05329 1.83301 1.82990 1.87116 1.94437 1.92838 1.91972 1.84400 1.84838 1.96241 1.96933 1.91238 1.87540 1.89239 1.89234 1.92160 1.95813 1.92205 1.86499 1.89746 1.93298 1.91147 1.91640 1.93893 1.88902 1.89642 1.90326 1.92192 1.94070 1.91178 1.87532 1.92214 1.91013 1.90978 1.92331 1.92261 1.93593 1.81166 1.90088 1.99092 1.90979 1.91124 2.23891 2.00626 2.03052 2.06402 2.10827 2.11048 2.14507 2.06635 2.07176 2.10998 2.10132 2.07142 2.11217 2.06252 2.10850 2.08621 2.09659 2.10033 2.08690 2.12081 2.07548 2.16503 2.01883 2.09932 3.33293 3.14168 -1.18709 2.97406 0.94591 -0.95092 -3.09636 1.15193 2.25170 0.17294 -1.86020 0.14169 -1.93706 2.31298 -1.96020 2.24424 0.21109 -1.04006 1.03646 3.12307 1.13890 -3.06776 -0.98116 -3.10243 -1.02591 1.06069 3.02696 -1.19469 0.94025 0.92267 2.98420 -1.16403 -1.14219 0.91933 3.05428 1.07950 -3.11684 -1.03397 3.13148 -1.06487 1.01801 -1.09991 0.98693 3.06980 0.00450 -3.13435 2.42763 -1.80578 0.36801 -1.79708 0.25269 2.42648 0.31469 2.36446 -1.74494 3.03354 0.95471 -1.16131 0.93932 -1.13951 3.02766 -1.26552 2.93884 0.82282 -1.47647 1.54487 0.61026 -2.65158 2.72680 -0.53504 1.67748 -1.43349 -2.56761 0.60461 -0.42007 2.75215 -3.01359 0.12500 0.09660 -3.04800 -3.14076 0.03415 0.00384 -3.10444 3.13535 -0.00486 -0.00911 3.13386 0.00295 -3.12793 3.11179 -0.01909 0.00743 -3.13788 -3.13557 0.00230 3.13973 -0.00472 -0.01260 3.12614 3.13853 -0.00044 0.00055 -3.13841 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00005 -0.00003 -0.00008 0.00015 0.00003 0.00010 -0.00002 -0.00003 -0.00003 0.00006 -0.00008 -0.00003 0.00001 -0.00004 -0.00006 0.00013 -0.00001 -0.00002 -0.00005 0.00016 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00003 0.00008 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00004 -0.00009 0.00005 0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00009 -0.00003 0.00013 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00045 0.00000 -0.00166 -0.00166 -0.00154 0.00183 0.00177 0.00175 0.00040 0.00055 0.00055 0.00043 0.00059 0.00058 0.00034 0.00050 0.00049 0.00070 0.00061 0.00058 0.00063 0.00054 0.00051 0.00065 0.00056 0.00053 0.00014 0.00008 0.00010 0.00023 0.00018 0.00020 0.00027 0.00022 0.00023 0.00023 0.00016 0.00015 0.00016 0.00009 0.00009 0.00019 0.00012 0.00011 -0.00002 -0.00006 -0.00027 -0.00026 -0.00034 -0.00041 -0.00040 -0.00048 -0.00033 -0.00032 -0.00040 0.00070 0.00068 0.00066 0.00062 0.00060 0.00057 0.00062 0.00060 0.00058 0.00052 0.00059 0.00052 0.00058 0.00054 0.00061 0.00036 -0.00029 0.00040 -0.00024 0.00049 -0.00015 -0.00115 -0.00105 -0.00049 -0.00039 0.00004 0.00005 -0.00007 -0.00006 -0.00001 -0.00002 0.00009 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00003 3.63382 3.62453 2.47141 2.44409 2.42061 2.99527 2.89799 2.89893 2.88312 2.39729 2.69491 2.23956 2.93056 2.08727 2.07962 2.92793 2.07953 2.09587 2.08312 2.08306 2.08372 2.07896 2.08601 2.08317 2.08267 2.08168 2.96935 2.08847 2.08286 2.86565 2.08124 2.08125 2.81133 2.68986 2.69363 2.65356 2.06749 2.64724 2.06779 2.68893 2.07086 2.68431 2.06675 1.79179 1.88122 2.00409 1.89806 1.89173 1.91181 1.87588 2.11841 2.05326 1.83296 1.82987 1.87108 1.94453 1.92841 1.91982 1.84398 1.84835 1.96238 1.96939 1.91230 1.87537 1.89239 1.89230 1.92154 1.95826 1.92204 1.86497 1.89741 1.93314 1.91146 1.91637 1.93889 1.88899 1.89638 1.90326 1.92190 1.94078 1.91180 1.87530 1.92213 1.91014 1.90982 1.92328 1.92263 1.93587 1.81170 1.90079 1.99097 1.90981 1.91127 2.23889 2.00628 2.03053 2.06393 2.10825 2.11061 2.14511 2.06632 2.07176 2.10997 2.10135 2.07140 2.11218 2.06250 2.10851 2.08623 2.09659 2.10032 2.08690 2.12081 2.07548 2.16504 2.01884 2.09931 3.33249 3.14168 -1.18875 2.97240 0.94437 -0.94909 -3.09459 1.15368 2.25209 0.17349 -1.85966 0.14213 -1.93647 2.31356 -1.95986 2.24473 0.21158 -1.03936 1.03708 3.12365 1.13953 -3.06722 -0.98065 -3.10178 -1.02534 1.06123 3.02710 -1.19461 0.94035 0.92291 2.98438 -1.16384 -1.14193 0.91955 3.05451 1.07973 -3.11668 -1.03381 3.13164 -1.06478 1.01809 -1.09973 0.98705 3.06992 0.00448 -3.13441 2.42736 -1.80604 0.36767 -1.79750 0.25229 2.42600 0.31435 2.36414 -1.74534 3.03424 0.95540 -1.16065 0.93994 -1.13891 3.02823 -1.26490 2.93944 0.82340 -1.47595 1.54546 0.61078 -2.65100 2.72735 -0.53443 1.67784 -1.43377 -2.56721 0.60436 -0.41958 2.75199 -3.01474 0.12395 0.09611 -3.04839 -3.14073 0.03419 0.00377 -3.10449 3.13534 -0.00489 -0.00903 3.13393 0.00295 -3.12792 3.11178 -0.01909 0.00740 -3.13792 -3.13560 0.00227 3.13975 -0.00466 -0.01258 3.12619 3.13852 -0.00048 0.00056 -3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000015 0.009855 0.002185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973568e-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 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 5 5 6 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 10 15 16 16 17 9 11 12 13 7 23 8 10 24 25 14 26 27 28 29 30 31 32 33 34 35 16 36 37 17 38 39 18 19 20 21 40 22 41 23 42 23 43 1.9229 1.918 1.3078 1.2934 1.2809 1.585 1.5336 1.534 1.5257 1.2686 1.4261 1.1851 1.5508 1.1045 1.1005 1.5494 1.1004 1.1091 1.1023 1.1023 1.1027 1.1001 1.1039 1.1024 1.1021 1.1016 1.5713 1.1052 1.1022 1.5165 1.1013 1.1013 1.4877 1.4234 1.4254 1.4042 1.0941 1.4009 1.0942 1.4229 1.0959 1.4205 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 9 9 9 11 11 12 7 5 5 5 10 10 24 1 1 1 9 9 14 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 10 10 10 16 16 36 1 1 1 17 17 38 2 2 3 4 4 15 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 6 6 21 1 5 5 5 5 5 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 15 11 12 13 12 13 13 23 10 24 25 24 25 25 9 14 26 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 15 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 102.6705 107.7903 114.8281 108.7449 108.3863 109.5419 107.4783 121.3755 117.645 105.0236 104.8457 107.2094 111.4045 110.4879 109.9919 105.6535 105.9044 112.4378 112.8343 109.5713 107.4525 108.4257 108.4229 110.0997 112.1926 110.1256 106.8561 108.7167 110.7517 109.5193 109.8014 111.0923 108.2327 108.6567 109.049 110.118 111.1938 109.5368 107.4481 110.1303 109.4427 109.4226 110.1978 110.1577 110.9208 103.8005 108.9123 114.0715 109.4232 109.506 128.2799 114.9505 116.3401 118.2596 120.7952 120.9215 122.9036 118.393 118.7032 120.8927 120.3966 118.6839 121.0183 118.1735 120.8081 119.5313 120.1258 120.34 119.5704 121.5133 118.916 124.0472 115.6706 120.282 -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 A75 6 7 8 42 -1 190.963 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 7 7 5 5 5 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 10 10 36 36 37 37 1 1 38 38 39 39 4 4 15 15 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 14 26 17 38 39 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 22 1 14 26 1 14 26 1 14 26 16 36 37 16 36 37 16 36 37 2 3 2 3 2 3 4 18 4 18 4 18 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 6 22 6 22 6 21 6 -68.0152 170.4011 54.1967 -54.4834 -177.4086 66.0009 129.0126 9.9088 -106.5819 8.1183 -110.9855 132.5238 -112.311 128.5852 12.0945 -59.591 59.385 178.9385 65.2544 -175.7696 -56.2161 -177.7562 -58.7802 60.7733 173.4322 -68.4509 53.8726 52.8653 170.9822 -66.6942 -65.4429 52.6739 174.9975 61.8511 -178.5817 -59.2418 179.4203 -61.0124 58.3274 -63.0204 56.5469 175.8867 0.2578 -179.5853 139.0932 -103.4635 21.0855 -102.9653 14.4781 139.0271 18.0302 135.4735 -99.9775 173.809 54.7011 -66.538 53.8189 -65.289 173.472 -72.509 168.3831 47.1441 -84.5954 88.5148 34.9653 -151.9245 156.2343 -30.6555 96.1126 -82.1327 -147.1134 34.6414 -24.0683 157.6864 -172.6662 7.1618 5.5345 -174.6375 -179.9525 1.9564 0.22 -177.8711 179.6425 -0.2786 -0.5221 179.5568 0.1693 -179.2169 178.2924 -1.0938 0.4259 -179.7872 -179.6551 0.1318 179.8934 -0.2704 -0.7218 179.1145 179.8243 -0.0252 0.0318 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 316.25049999999976 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3.856190 5.027778 8.074857 7.081702 9.583858 7.289890 8.025892 7.925036 6.041947 8.616872 4.683343 3.459446 3.924776 2.181795 3.448326 1.093674 2.171695 9.062513 8.167440 6.147948 9.823124 10.250243 9.833271 7.789922 6.224990 7.523584 7.053812 8.330606 8.847559 8.790885 7.421773 6.210912 6.791762 5.018333 2.532972 4.352156 0.000000 0.4617288 0.1000255 0.0956705 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13800 LenP2D= 42597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1424.25844534207 -1421.69757111383 2.560874228241 -1423.89197721322 -2.194406099396 -1419.94244740118 3.949529812041 -1424.75804789351 -4.815600492326 -1424.75990343518 -0.001855541670 -1424.78824835101 -0.028344915836 -1424.79098385789 -0.002735506879 -1424.79461384207 -0.003629984177 -1424.79478318686 -0.000169344786 -1424.79479269486 -0.000009508007 -1424.79479831069 -0.000005615825 -1424.79480512885 -0.000006818160 -1424.79480942407 -0.000004295222 -1424.79493422775 -0.000124803680 -1424.79493239686 0.000001830889 -1424.79493462272 -0.000002225860 -1424.79493489466 -0.000000271942 -1424.79493530512 -0.000000410457 -1424.79493532203 -0.000000016908 -1424.79493532338 -0.000000001354 -1424.79493532363 -0.000000000245 -1424.79493532365 -0.000000000024 -1424.79493532366 -0.000000000009 -1424.79493532 24 1.420086940141e+03 -7.522946072700e+03 2.586949667846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73478936e+00 -2.92093755e+00 -1.00723348e+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 38 39 40 41 42 43 16 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 -0.006922631 0.033923122 -0.025488903 -0.054043565 -0.032890104 -0.036681114 0.009466643 0.016597836 0.074618659 -0.026115346 -0.049939918 0.047904696 -0.000580644 -0.016914861 0.002882314 -0.001569953 -0.013016042 0.007907140 -0.048424197 -0.089694714 0.013816605 0.050284618 0.101616866 -0.020359915 -0.016497861 0.004021283 -0.024757865 0.006701627 -0.004980424 0.015333795 -0.033286979 0.014286226 0.005249916 0.001643871 0.026375468 0.022911568 0.019679794 -0.012612056 -0.001455061 -0.014504881 0.021957399 0.004829542 0.020302482 -0.021567380 -0.014781607 0.034916255 0.020345735 -0.032206593 0.033142893 0.036415606 -0.041393609 -0.006362346 -0.005016306 0.001561950 -0.000894991 0.006426478 -0.011051416 -0.002993840 -0.009272353 0.006503846 -0.001212861 0.004363269 -0.003862050 0.004233014 -0.000225069 0.004233708 0.012413409 0.006386707 0.006948926 0.013985805 -0.003156903 0.011833795 0.002063002 -0.001541085 0.009268309 -0.008148396 0.002513770 -0.011540923 0.014953987 -0.010113743 -0.002520177 0.006635228 -0.002618928 -0.004456112 0.007999959 -0.004656981 0.003255730 -0.001563281 -0.008792417 -0.004626304 -0.004638002 -0.008686506 -0.002025177 0.004869068 -0.010873000 -0.008534440 -0.010698767 0.003726646 0.000414332 -0.005503544 0.003212755 0.002818884 -0.005208671 0.003384317 -0.001770030 0.002249069 -0.005336749 -0.003285507 0.004168965 -0.002884707 0.000812020 -0.003287105 0.002326093 0.004231566 0.000201147 0.000316295 0.004952111 -0.000951446 -0.000260518 0.000474935 -0.000608688 0.000262516 -0.001025143 0.002390066 0.005435325 -0.001211349 0.001717090 0.001157052 0.000268947 0.101616866 0.021304998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1424.83346812211 -1424.83348767649 -0.000019554372 -1424.83348612511 0.000001551373 -1424.83348781883 -0.000001693717 -1424.83348783681 -0.000000017978 -1424.83348788811 -0.000000051305 -1424.83348789401 -0.000000005894 -1424.83348789514 -0.000000001131 -1424.83348789525 -0.000000000112 -1424.83348789521 0.000000000039 -1424.83348790 10 1.418768246580e+03 -7.437497874028e+03 2.545064911005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V -88.100155 -18.780016 -18.677502 -18.676712 -14.191245 -14.144120 -14.113697 -14.096514 -10.017056 -9.997103 -9.967323 -9.965098 -9.956724 -9.954800 -9.953409 -9.948574 -9.947936 -9.947174 -9.946047 -9.945910 -9.940355 -9.939892 -9.886683 -7.700338 -5.724257 -5.719046 -5.709098 -1.080088 -0.971068 -0.944891 -0.938068 -0.898521 -0.818502 -0.817987 -0.766622 -0.745040 -0.718277 -0.714143 -0.695078 -0.687686 -0.663818 -0.647076 -0.614006 -0.590059 -0.586563 -0.550619 -0.534659 -0.524449 -0.491366 -0.485865 -0.484917 -0.483599 -0.472737 -0.464390 -0.447254 -0.437785 -0.432012 -0.428003 -0.417336 -0.413196 -0.409731 -0.403075 -0.400373 -0.394269 -0.392443 -0.379316 -0.374303 -0.371379 -0.368969 -0.367710 -0.363643 -0.360501 -0.346973 -0.338340 -0.328041 -0.324359 -0.319167 -0.300833 -0.294095 -0.293221 -0.286258 -0.279555 -0.264311 -0.238052 -0.231439 -0.211596 -0.173079 -0.154589 -0.145261 -0.130188 -0.113624 -0.082862 -0.070313 -0.029947 -0.027264 0.006545 0.010882 0.032619 0.036671 0.045511 0.046322 0.052682 0.057034 0.069439 0.075709 0.081577 0.085933 0.101318 0.107214 0.117901 0.121789 0.122996 0.125833 0.130307 0.138401 0.146322 0.150106 0.152379 0.162845 0.164450 0.171373 0.173827 0.180159 0.185282 0.186485 0.194836 0.199517 0.215268 0.218501 0.224972 0.236032 0.241208 0.246016 0.247020 0.256723 0.264798 0.269899 0.277253 0.279466 0.284764 0.288967 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74110 1.22725 0.97903 1.00716 1.08106 0.87269 1.79317 1.79917 1.80107 0.21232 0.21131 0.21100 0.62463 0.70256 0.72647 0.48266 0.64425 0.67319 1.13249 0.85929 0.95797 0.87944 1.07685 1.05451 1.25164 0.33414 0.38499 0.47346 1.13252 0.85923 0.96521 0.87188 1.21825 1.10720 1.04760 0.46668 0.42888 0.25764 1.13250 0.85919 0.96646 0.88705 1.12637 1.04843 1.19837 0.39638 0.30832 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N N N N 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 H H H H H H H 0.209901 -0.404768 -0.355104 -0.289045 -0.080751 -0.058360 -0.002922 -0.038671 -0.321417 -0.493118 -0.595295 -0.634716 -0.605620 -0.464027 -0.839884 0.108412 0.203987 0.345918 -0.329233 -0.336554 -0.334405 -0.359923 0.272323 0.323261 0.244273 0.319237 0.365026 0.230672 0.217760 0.223888 0.272048 0.355505 0.316648 0.240054 0.238075 0.222653 0.236705 0.280012 0.274954 0.254212 0.278634 0.248200 0.261453 0.00000 2.45459494e+00 -3.16286863e+00 -1.49229875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2390 -8.0392 -3.7930 10.8600 -183.4611 -131.7252 -145.2321 25.4625 10.7837 -7.0777 -29.9883 21.7476 8.2407 25.4625 10.7837 -7.0777 112.2204 -179.1213 -31.2629 -118.4783 -170.1788 -62.1187 22.7975 -56.5111 -12.1696 19.2223 -11984.0309 -3439.0043 -1320.8054 -1817.2071 55.4706 -1903.3756 -102.4952 -144.4999 -126.7638 -2424.6961 -1979.3476 -753.1602 -141.2455 -70.1678 -523.2320 0 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AuxInfo=1/0/N:11,12,13,19,20,21,22,14,9,15,18,23,10,17,16,8,6,7,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.1,17.2,18.2,19.4,20.1,21.1,22.1/rA:43SO1O1O1N4N2N2N1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5;s1s9;s5;s5;s5;s10;s1;s2s3s14;s4s15;s17;s18;s18;s19;s20;s6s21s22;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000128488 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H20N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.25049999999976 0 1 AuxInfo=1/0/N:11,12,13,19,20,21,22,14,9,15,18,23,10,17,16,8,6,7,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.1,17.2,18.2,19.4,20.1,21.1,22.1/rA:43SO1O1O1N4N2N2N1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5;s1s9;s5;s5;s5;s10;s1;s2s3s14;s4s15;s17;s18;s18;s19;s20;s6s21s22;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19474.inp" -scrdir="/scratch/" chk=000128488-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 000128488 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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| 0.000527 0.000096 0.092466 0.026280 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.638850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.8312515212 278 644 278 89 89 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 43 43 43 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 0 0 0 0 0 0 316.25049999999976 AuxInfo=1/0/N:11,12,13,19,20,21,22,14,9,15,18,23,10,17,16,8,6,7,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.1,17.2,18.2,19.4,20.1,21.1,22.1/rA:43SO1O1O1N4N2N2N1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5;s1s9;s5;s5;s5;s10;s1;s2s3s14;s4s15;s17;s18;s18;s19;s20;s6s21s22;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787457 0.000000 4.921748 2.340696 0.000000 3.577269 6.050577 5.528366 0.000000 4.211511 3.283648 3.876494 3.622248 0.000000 7.271399 10.738065 9.255660 6.447661 9.640041 0.000000 7.741492 11.396287 9.970186 7.400971 10.512983 1.268582 0.000000 8.505127 12.235011 10.836741 8.474250 11.518284 2.442498 1.185123 0.000000 2.853314 2.933750 3.797268 3.636347 1.585029 9.196079 9.919551 10.832659 0.000000 1.922911 3.155336 3.201608 3.345353 2.682929 7.971315 8.631503 9.507127 1.550751 0.000000 5.365082 2.958196 4.170415 5.148422 1.533559 11.113565 11.972002 12.960015 2.519815 3.772927 0.000000 4.672304 3.562066 3.188337 3.456541 1.534019 8.988023 9.939821 10.986727 2.628205 2.955244 2.487787 0.000000 4.700765 4.774028 5.312646 3.273061 1.525694 9.686342 10.613614 11.657177 2.528695 3.645898 2.498961 2.467152 0.000000 2.775953 2.431698 2.438308 4.785959 3.638538 8.586746 9.134632 9.914851 2.576729 1.549380 4.281121 3.734043 4.901032 0.000000 1.918002 6.049149 6.059532 2.404117 4.340227 6.706027 7.320610 8.193394 3.441275 2.999042 5.723425 4.792736 4.196514 4.342785 0.000000 4.200324 1.307799 1.293364 5.413569 3.384008 9.576711 10.228135 11.063286 2.930784 2.515880 3.591798 3.242495 4.871050 1.571334 5.513815 0.000000 2.838224 6.328409 5.830246 1.280924 4.360953 5.745380 6.557907 7.561311 3.899434 3.277224 5.877914 4.344211 4.175596 4.641707 1.516453 5.604336 0.000000 3.606751 7.287940 6.411440 2.409435 5.654056 4.260013 5.081892 6.110403 5.172811 4.237285 7.170167 5.371386 5.576371 5.339827 2.613727 6.373614 1.487724 0.000000 3.682112 7.862770 7.032550 3.708750 6.652785 3.776879 4.283114 5.158751 5.891064 4.789640 8.121357 6.478450 6.690473 5.661358 3.044436 6.909890 2.557377 1.423419 0.000000 4.873543 7.961666 6.767416 2.829316 6.196028 3.703958 4.780274 5.925158 6.028216 5.128061 7.705681 5.606062 6.066030 6.174074 3.896770 6.979005 2.502381 1.425414 2.450884 0.000000 4.955796 8.962243 7.888628 4.867045 7.905307 2.516075 2.884824 3.763166 7.195095 5.995281 9.374028 7.570055 7.976339 6.699175 4.447809 7.911724 3.839285 2.459765 1.404220 2.829343 0.000000 5.900438 9.051116 7.654703 4.229258 7.521913 2.409680 3.589670 4.769086 7.308036 6.271277 9.013559 6.833991 7.455043 7.142246 5.070940 7.974674 3.800810 2.460131 2.831360 1.400878 2.465955 0.000000 5.935422 9.510291 8.175674 5.074332 8.288197 1.426083 2.350917 3.487102 7.821271 6.646704 9.776241 7.726247 8.310227 7.376573 5.293943 8.401033 4.323361 2.836456 2.442595 2.438084 1.422924 1.420483 0.000000 3.414683 2.222759 3.735930 4.735723 2.154039 10.085006 10.750433 11.615938 1.104514 2.153673 2.382517 3.235374 3.274915 2.516664 4.346668 2.631537 4.939857 6.159422 6.762170 7.047423 8.044476 8.287024 8.732460 0.000000 2.757732 3.936321 4.876149 3.505205 2.148769 9.232118 9.931763 10.833782 1.100479 2.204882 3.099220 3.373065 2.402118 3.415163 2.924928 3.996125 3.665340 5.056683 5.739149 6.029096 7.112440 7.348390 7.821057 1.811595 0.000000 2.463384 3.708330 3.079574 2.686239 2.775668 7.246035 8.011678 8.958426 2.222666 1.100430 4.058563 2.511061 3.618337 2.180320 3.049848 2.845334 2.788927 3.609116 4.367963 4.275553 5.490014 5.417432 5.941298 3.011415 2.846053 0.000000 5.392837 1.985494 3.423569 5.652345 2.145256 11.229094 12.036532 12.984337 2.702856 3.672354 1.109094 2.733475 3.445986 3.764851 6.092815 2.798987 6.264902 7.450216 8.300400 8.004372 9.501519 9.242732 9.930291 2.248105 3.533144 4.033939 0.000000 5.499867 3.434519 5.030475 5.591407 2.153051 11.685204 12.498400 13.459130 2.713503 4.177156 1.102347 3.441897 2.706556 4.726431 5.826140 4.245719 6.221946 7.601397 8.479723 8.270539 9.796294 9.613629 10.310011 2.398281 2.976215 4.660212 1.812613 0.000000 6.288082 3.785439 4.688564 5.526572 2.152988 11.561738 12.495040 13.528086 3.482335 4.654098 1.102311 2.667705 2.723147 5.199401 6.456727 4.359938 6.427912 7.694832 8.763104 8.063675 9.978843 9.366145 10.251577 3.473624 3.996468 4.745725 1.835418 1.807335 0.000000 5.743816 4.203800 3.858254 4.128113 2.133085 9.690058 10.707902 11.789527 3.542047 4.048383 2.615536 1.102664 2.701893 4.762835 5.713119 4.056838 5.174366 6.184336 7.381484 6.248211 8.434024 7.456122 8.467842 4.046346 4.195474 3.593575 2.993120 3.615228 2.317004 0.000000 4.344136 4.361379 3.656765 2.505055 2.155599 7.981708 8.970414 10.044564 2.927402 2.902522 3.437905 1.100138 2.620101 3.929105 4.176595 3.800944 3.461647 4.396923 5.587695 4.535575 6.638541 5.775507 6.719058 3.783380 3.478471 2.144449 3.759039 4.269821 3.634377 1.799114 0.000000 4.706857 2.871569 2.110789 4.129583 2.184424 9.061420 9.953014 10.953745 2.845279 2.833025 2.792365 1.103866 3.443358 3.145601 5.217974 2.365595 4.819593 5.689735 6.657729 5.943854 7.674981 7.062134 7.855459 3.199872 3.812092 2.442243 2.576742 3.802628 3.099579 1.805287 1.817384 0.000000 4.239679 5.296127 5.505453 2.252691 2.143684 8.699637 9.636244 10.689579 2.744178 3.474895 3.448549 2.698564 1.102363 4.912039 3.393342 5.144638 3.195032 4.585795 5.746180 5.064858 7.014796 6.462674 7.321108 3.720530 2.471234 3.263931 4.266328 3.708019 3.725057 3.106385 2.381473 3.685211 0.000000 5.735186 5.319345 5.722872 3.852171 2.148989 10.204803 11.207151 12.292148 3.489623 4.552508 2.726585 2.649086 1.102099 5.717879 5.160460 5.456653 4.929471 6.245381 7.463989 6.523948 8.686384 7.886148 8.872224 4.134480 3.488046 4.377317 3.736520 3.058571 2.485049 2.414254 2.878054 3.693899 1.807090 0.000000 4.881100 5.062189 5.999705 3.980430 2.153664 10.373828 11.240144 12.245164 2.733592 4.076677 2.709965 3.430440 1.101574 5.294389 4.382456 5.359123 4.693638 6.163020 7.161204 6.809252 8.506939 8.208547 8.969938 3.281642 2.272905 4.299995 3.706864 2.449196 3.053560 3.676040 3.661457 4.298182 1.818431 1.800020 0.000000 2.877531 2.582518 3.297782 5.510695 4.169165 9.266413 9.713821 10.418867 2.871634 2.191029 4.612626 4.577813 5.378558 1.105174 4.638066 2.201238 5.244761 5.994414 6.153335 6.977274 7.222439 7.941872 8.052282 2.493860 3.530662 3.089007 4.062942 4.828982 5.631596 5.580777 4.848286 4.056994 5.465089 6.271087 5.562940 0.000000 2.984281 3.314952 2.594233 4.994097 4.498478 7.887235 8.372815 9.107735 3.519337 2.179976 5.257900 4.315460 5.697677 1.102198 4.574767 2.209041 4.701264 5.091686 5.256750 5.856591 6.124004 6.651978 6.771753 3.601368 4.286964 2.431059 4.730953 5.780167 6.104743 5.344857 4.318902 3.648921 5.556082 6.485044 6.185711 1.809915 0.000000 2.428881 6.966213 6.999504 3.287165 5.409497 6.515826 6.988050 7.768600 4.423453 3.930092 6.752490 5.892352 5.198520 5.125570 1.101342 6.424076 2.207939 2.825248 2.807500 4.192354 4.138253 5.181910 5.160333 5.239177 3.820364 4.038093 7.111529 6.773481 7.510163 6.810429 5.252516 6.290551 4.379695 6.159382 5.273160 5.289628 5.253194 0.000000 2.502201 5.968180 6.293583 2.531356 3.885825 7.667324 8.332152 9.225692 3.118739 3.207436 5.187150 4.613219 3.481577 4.652380 1.101339 5.649915 2.150199 3.488263 4.085212 4.620930 5.479333 5.889236 6.248738 4.023476 2.332080 3.388278 5.710495 5.148942 5.887766 5.434278 4.126797 5.196851 2.754054 4.468740 3.479598 4.876146 5.110326 1.798867 0.000000 3.100154 7.628385 7.070985 4.067671 6.620543 4.664489 4.964545 5.680437 5.637279 4.565255 8.022950 6.665032 6.709409 5.372148 2.700454 6.762519 2.802109 2.190678 1.094072 3.449030 2.154907 3.925053 3.427860 6.413041 5.400394 4.398190 8.170331 8.266659 8.769773 7.639530 5.890449 6.810929 5.837777 7.593552 7.038082 5.679342 5.030125 2.224687 3.763784 0.000000 5.241044 7.794338 6.593769 2.468911 5.749910 4.583346 5.736408 6.903825 5.860094 5.156462 7.230676 5.047921 5.516550 6.284809 4.181891 6.878500 2.671751 2.168401 3.433929 1.094225 3.923306 2.174846 3.437970 6.910968 5.899493 4.215962 7.605696 7.849696 7.456537 5.540390 3.949072 5.501423 4.538855 5.819494 6.345827 7.160793 6.090801 4.673205 4.695237 4.344269 0.000000 5.399401 9.542699 8.529478 5.837256 8.723136 2.784942 2.642203 3.214496 7.874731 6.627682 10.156549 8.459682 8.849758 7.190428 5.088339 8.494270 4.726460 3.451849 2.171961 3.925126 1.095858 3.459795 2.191106 8.648163 7.771676 6.243177 10.229669 10.531410 10.826190 9.370101 7.577870 8.499624 7.915086 9.617570 9.314738 7.597432 6.552528 4.614874 6.141966 2.479457 5.019061 0.000000 6.888080 9.709728 8.163781 4.896656 8.122352 2.587948 3.856191 5.027778 8.074856 7.081702 9.583858 7.289889 8.025893 7.925036 6.041946 8.616872 4.683343 3.459445 3.924776 2.181795 3.448326 1.093674 2.171695 9.062513 8.167439 6.147947 9.823124 10.250242 9.833270 7.789922 6.224990 7.523583 7.053812 8.330606 8.847559 8.790885 7.421773 6.210912 6.791762 5.018333 2.532971 4.352157 0.000000 C15H20N4O3S 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 0 0 0 0 0 0 316.25049999999976 AuxInfo=1/0/N:11,12,13,19,20,21,22,14,9,15,18,23,10,17,16,8,6,7,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.1,17.2,18.2,19.4,20.1,21.1,22.1/rA:43SO1O1O1N4N2N2N1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5;s1s9;s5;s5;s5;s10;s1;s2s3s14;s4s15;s17;s18;s18;s19;s20;s6s21s22;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4617288 0.1000255 0.0956705 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= 16653 NPrTT= 83978 LenC2= 13800 LenP2D= 42597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1424.27786766038 -1420.63339186929 3.644475791088 -1423.75142155831 -3.118029689017 -1414.18110052759 9.570321030716 -1424.78498892366 -10.603888396070 -1424.69398672014 0.091002203516 -1424.74214555332 -0.048158833173 -1424.82606295450 -0.083917401184 -1424.82989275293 -0.003829798433 -1424.83177990084 -0.001887147905 -1424.83311455468 -0.001334653837 -1424.83328585773 -0.000171303053 -1424.83338993054 -0.000104072814 -1424.83340526765 -0.000015337106 -1424.83345822323 -0.000052955577 -1424.83345805103 0.000000172192 -1424.83345877482 -0.000000723789 -1424.83345892215 -0.000000147332 -1424.83345922439 -0.000000302234 -1424.83345925284 -0.000000028452 -1424.83345925743 -0.000000004590 -1424.83345925828 -0.000000000852 -1424.83345925834 -0.000000000059 -1424.83345925843 -0.000000000090 -1424.83345925840 0.000000000035 -1424.83345926 25 1.418768387418e+03 -7.437497532865e+03 2.545064434668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873842. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.20D+03 5.10D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 7.55D+02 8.15D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.52D+00 2.21D-01. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.65D-03 4.97D-03. 92 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.81D-07 7.12D-05. 10 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 3.39D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.82D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.502 -0.831 208.065 -21.970 5.417 192.161 994.083 18.657 514.259 -131.116 1.112 452.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4820.700S Tue Oct 3 04:38:48 2017 -88.10018 -18.78003 -18.67749 -18.67671 -14.19125 -14.14413 -14.11369 -14.09651 -10.01706 -9.99710 -9.96734 -9.96511 -9.95671 -9.95481 -9.95340 -9.94858 -9.94793 -9.94717 -9.94604 -9.94591 -9.94035 -9.93989 -9.88667 -7.70036 -5.72428 -5.71907 -5.70912 -1.08009 -0.97108 -0.94489 -0.93808 -0.89852 -0.81849 -0.81798 -0.76663 -0.74504 -0.71828 -0.71415 -0.69509 -0.68769 -0.66383 -0.64708 -0.61401 -0.59006 -0.58657 -0.55062 -0.53466 -0.52445 -0.49137 -0.48586 -0.48492 -0.48360 -0.47274 -0.46440 -0.44725 -0.43778 -0.43201 -0.42801 -0.41734 -0.41320 -0.40974 -0.40308 -0.40038 -0.39427 -0.39245 -0.37932 -0.37431 -0.37138 -0.36897 -0.36771 -0.36365 -0.36051 -0.34698 -0.33834 -0.32804 -0.32436 -0.31917 -0.30083 -0.29410 -0.29322 -0.28625 -0.27955 -0.26431 -0.23806 -0.23144 -0.21162 -0.17307 -0.15459 -0.14525 -0.13019 -0.11362 -0.08286 -0.07031 -0.02995 -0.02727 0.00654 0.01088 0.03262 0.03666 0.04551 0.04632 0.05268 0.05703 0.06944 0.07571 0.08158 0.08593 0.10132 0.10721 0.11789 0.12178 0.12299 0.12582 0.13030 0.13839 0.14632 0.15010 0.15237 0.16284 0.16445 0.17136 0.17381 0.18016 0.18528 0.18647 0.19483 0.19952 0.21527 0.21850 0.22496 0.23604 0.24120 0.24602 0.24701 0.25671 0.26481 0.26989 0.27726 0.27945 0.28476 0.28897 0.29292 0.29719 0.30069 0.30611 0.31048 0.31572 0.31944 0.32479 0.32713 0.33131 0.33724 0.33928 0.34593 0.34929 0.35191 0.36028 0.36303 0.37180 0.37535 0.38644 0.39096 0.39585 0.39865 0.40795 0.41139 0.41630 0.42223 0.42627 0.43142 0.44091 0.44733 0.45389 0.47464 0.47539 0.48469 0.49341 0.50924 0.51793 0.54256 0.54333 0.55436 0.57034 0.57606 0.58909 0.59719 0.60382 0.61311 0.61943 0.62865 0.64075 0.65591 0.65738 0.68383 0.69263 0.69861 0.70989 0.72547 0.74376 0.76249 0.77112 0.78315 0.79477 0.80776 0.84914 0.87063 0.87632 0.88570 0.89102 0.89808 0.89947 0.90965 0.92418 0.93632 0.95120 0.95891 0.97413 0.97766 0.99472 1.01464 1.01609 1.03049 1.04592 1.05281 1.07876 1.08947 1.11073 1.12654 1.13342 1.14385 1.15651 1.17506 1.18673 1.20170 1.21247 1.22771 1.25798 1.26706 1.27897 1.30616 1.32506 1.35559 1.36482 1.38681 1.39685 1.45026 1.47260 1.57826 1.71423 1.72606 1.76915 5.14460 5.16220 5.26575 7.43500 22.25997 22.44309 22.46822 22.48904 22.53740 22.54152 22.55821 22.57347 22.58417 22.59625 22.62543 22.64755 22.66650 22.68983 22.74412 31.15037 31.43449 31.47198 31.51296 41.54367 41.59668 41.63368 191.67718 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 38 39 40 41 42 43 S O O O N N N N 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 H H H H H H H 0.209904 -0.404781 -0.355103 -0.289049 -0.080718 -0.058337 -0.002943 -0.038660 -0.321438 -0.492864 -0.595322 -0.634777 -0.605653 -0.464203 -0.839984 0.108557 0.203969 0.346014 -0.329084 -0.336887 -0.334496 -0.359878 0.272304 0.323280 0.244241 0.319159 0.365030 0.230676 0.217783 0.223914 0.272047 0.355506 0.316634 0.240069 0.238093 0.222629 0.236694 0.280032 0.275024 0.254184 0.278773 0.248229 0.261432 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 S O O O N N N N C C C C C C C C C C C C C C C 0.209904 -0.404781 -0.355103 -0.289049 -0.080718 -0.058337 -0.002943 -0.038660 0.246082 -0.173705 0.218166 0.216690 0.189142 -0.004880 -0.284928 0.108557 0.203969 0.346014 -0.074900 -0.058114 -0.086267 -0.098446 0.272304 0.00000 -9.44194910e-01 -3.88014224e+00 1.52076926e+00 4.80501806e+02 -8.31450006e-01 2.08064742e+02 -2.19697677e+01 5.41651163e+00 1.92160521e+02 -11.5969 -6.4934 -0.0023 -0.0023 -0.0021 5.8647 13.2471 24.9505 33.9268 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9137 23.7297 33.8897 50.5124 55.6638 67.4027 77.8001 101.7272 112.2752 119.7716 127.7600 133.6102 174.3665 194.1697 212.3015 215.3541 235.9896 269.2748 286.5973 295.8545 321.6514 335.1836 341.1376 346.5161 368.1200 380.1855 382.8905 408.2504 430.6366 440.5011 447.0495 452.4735 461.1559 486.6709 502.5846 521.7710 552.3789 594.8150 617.9196 630.7611 648.9406 691.9131 701.7874 719.7298 744.6541 766.2095 794.6337 826.5083 832.8549 850.0662 864.6977 880.0142 907.6884 912.5007 931.6328 955.8833 960.4282 997.9286 999.7281 1022.7278 1023.9989 1065.6964 1073.1662 1096.1635 1109.4507 1119.7897 1124.2947 1127.0387 1142.5975 1192.2715 1203.2717 1207.0840 1216.6569 1226.9921 1237.9971 1254.1645 1255.8210 1284.2649 1296.0247 1302.9358 1325.0978 1330.6068 1371.0311 1403.9584 1419.7321 1428.5933 1430.6016 1437.3592 1446.0391 1450.6574 1452.4260 1468.0894 1477.3934 1488.1345 1493.6785 1496.0360 1500.7070 1514.0366 1520.4560 1538.4205 1569.7728 1610.8779 2045.9312 2920.6728 2972.1187 2996.4886 3005.3394 3018.0561 3039.7328 3072.5714 3076.0366 3092.1590 3100.1670 3104.7258 3114.6790 3114.9125 3119.7735 3125.4950 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