Gaussian 09 GINC-KIMIK2028 CBGUSER 000269575 EM64L-G09RevD.01 27-Feb-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 244.16469999999987 0 1 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24259.inp" -scrdir="/scratch/" chk=000269575.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 000269575 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 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 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 8 16 30 17 34 35 18 19 9 10 12 15 9 11 14 20 21 13 22 23 13 24 25 16 18 26 27 28 17 19 29 31 32 33 1.2155 1.2172 1.4825 1.4027 1.0358 1.3893 1.0059 1.0132 1.1549 1.1547 1.5452 1.5455 1.5666 1.5361 1.543 1.5486 1.5798 1.1053 1.1076 1.5313 1.1085 1.1085 1.5329 1.1125 1.1046 1.5362 1.4562 1.1336 1.1096 1.1086 1.5404 1.4549 1.1293 1.0983 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 17 17 34 9 9 9 10 10 12 3 3 3 9 9 11 7 7 7 8 8 20 7 7 7 13 13 22 8 8 8 13 13 24 7 7 7 16 16 18 10 10 10 11 11 27 8 8 8 17 17 19 7 7 7 31 31 32 1 1 3 2 2 4 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 16 30 30 34 35 35 10 12 15 12 15 15 9 11 14 11 14 14 8 20 21 20 21 21 13 22 23 22 23 23 13 24 25 24 25 25 16 18 26 18 26 26 11 27 28 27 28 28 17 19 29 19 29 29 31 32 33 32 33 33 3 12 12 4 14 14 122.9537 115.6364 115.9495 123.4747 118.9122 115.7993 109.53 107.2725 109.6552 112.8422 109.1485 108.3422 109.2083 110.6568 108.6109 109.9464 109.0918 109.295 109.6628 109.8397 109.9749 110.3807 111.2166 105.7002 113.6076 108.7666 110.254 109.3307 109.4702 105.0537 111.0175 110.135 110.2419 109.2153 109.9668 106.1433 115.1636 111.097 107.679 109.8439 104.7661 107.8391 112.5093 110.1182 109.5236 110.0918 109.3772 104.942 112.9081 111.525 106.2982 109.3347 107.8946 108.6975 111.6545 112.3957 111.7776 106.9906 106.7581 106.9211 119.0549 122.3628 118.333 120.5799 124.0174 115.3396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 5 6 5 6 18 19 18 19 12 14 12 14 23 1 23 1 -1 -1 -2 -2 179.5872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7162 178.7009 179.6433 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 D103 D104 D105 D106 D107 16 16 16 30 30 30 8 8 30 30 34 34 35 35 10 10 10 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 12 12 12 3 3 3 11 11 11 14 14 14 3 3 3 9 9 9 14 14 14 3 3 3 9 9 9 11 11 11 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 7 7 18 18 26 26 8 8 19 19 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 9 11 14 9 11 14 1 12 1 12 2 14 2 14 8 20 21 8 20 21 8 20 21 13 22 23 13 22 23 13 22 23 16 18 26 16 18 26 16 18 26 31 32 33 31 32 33 31 32 33 7 20 21 7 20 21 7 20 21 13 24 25 13 24 25 13 24 25 17 19 29 17 19 29 17 19 29 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 1 3 1 3 1 3 2 4 2 4 2 4 37.563 -83.5965 156.4314 -169.6241 69.2164 -50.7557 165.9862 -19.6123 13.2512 -172.3473 -170.5223 12.2531 -6.5207 176.2547 -58.8233 62.6485 178.5762 63.9717 -174.5565 -58.6288 -178.5766 -57.1048 58.8229 53.5322 -68.4756 176.8309 -65.8914 172.1008 57.4073 173.5957 51.5879 -63.1056 -44.7228 -170.4019 71.7194 75.9979 -49.6812 -167.5598 -163.0291 71.2918 -46.5869 -178.0902 -57.8477 62.3924 61.9234 -177.8341 -57.5939 -61.3095 58.933 179.1731 -59.8573 178.9966 62.0031 61.7331 -59.413 -176.4065 -178.4261 60.4278 -56.5657 63.0938 -57.997 -174.7943 -57.6278 -178.7186 64.4841 -177.3449 61.5643 -55.233 59.8115 -63.7654 177.9173 178.7532 55.1763 -63.141 -61.0045 175.4186 57.1013 -50.3671 72.8503 -172.2373 71.3272 -165.4554 -50.543 -174.0934 -50.876 64.0364 51.5959 -71.6363 173.549 173.2262 49.9941 -64.8206 -70.676 166.0919 51.2772 -162.7956 22.999 -36.4727 149.3219 79.1174 -95.088 -5.5125 171.6047 119.266 -63.6168 -122.6805 54.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9915 LenP2D= 33226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.16D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00289 0.00370 0.00532 0.00567 0.00849 0.01019 0.01261 0.01344 0.01373 0.01584 0.01742 0.01837 0.02214 0.02953 0.03284 0.03895 0.03952 0.04199 0.04446 0.04543 0.04758 0.04783 0.04926 0.04985 0.05065 0.05328 0.05419 0.05426 0.05516 0.05573 0.06238 0.07207 0.07419 0.07629 0.07772 0.07909 0.08007 0.08231 0.08286 0.08511 0.08687 0.09356 0.09568 0.10165 0.10400 0.12181 0.14322 0.14776 0.15498 0.15757 0.15999 0.16002 0.16020 0.16066 0.16832 0.17712 0.18514 0.22396 0.24019 0.24729 0.25358 0.25609 0.25633 0.26010 0.26453 0.26586 0.26947 0.27598 0.28393 0.28669 0.28910 0.29283 0.30399 0.30756 0.32451 0.32650 0.32744 0.32758 0.32784 0.32861 0.33029 0.33149 0.33206 0.33884 0.34107 0.34177 0.37125 0.37651 0.39780 0.42261 0.45217 0.46309 0.46703 0.48305 0.86024 0.96951 1.21399 1.31226 RFO step: Lambda=-9.38831258D-07. 1 2 3 0.00129611 0.00000286 0.00000000 0.00000289 0.00000049 0.00000049 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D103 D104 D105 D106 D107 2.38518 2.38897 2.79763 2.61251 1.94878 2.59818 1.92644 1.92938 2.25359 2.25519 2.92815 2.94469 2.97924 2.92326 2.92395 2.95388 2.97678 2.09265 2.09165 2.92259 2.09643 2.09017 2.92066 2.08720 2.09774 2.95051 2.78530 2.10121 2.08992 2.08969 2.96264 2.78995 2.09742 2.08832 2.09074 2.08940 2.20280 2.01098 2.02549 2.13773 2.06589 2.07375 1.90661 1.85256 1.92232 1.97010 1.91152 1.89993 1.89950 1.92694 1.90880 1.90684 1.90907 1.91255 1.93027 1.90481 1.92157 1.90502 1.92180 1.87950 1.99260 1.86838 1.91278 1.90386 1.91897 1.86214 1.92876 1.91736 1.89758 1.92004 1.91628 1.88311 2.02986 1.95355 1.86777 1.92006 1.81636 1.86280 1.95466 1.92578 1.90980 1.91165 1.90830 1.85071 1.98982 1.97135 1.85448 1.89408 1.87475 1.87310 1.93612 1.94524 1.93098 1.88503 1.88116 1.88300 2.13452 2.11229 2.03441 2.14050 2.14570 1.99698 3.10215 3.15713 3.10969 3.14394 0.57395 -1.51885 2.65861 -2.89609 1.29429 -0.81143 2.96039 -0.24797 0.14962 -3.05873 -3.07659 0.06089 -0.05211 3.08537 -1.01294 1.08300 -3.14075 1.11611 -3.07113 -1.01169 -3.11312 -1.01718 1.04226 0.90920 -1.19963 3.07038 -1.14741 3.02694 1.01377 3.01599 0.90715 -1.10602 -0.76913 -2.99661 1.25155 1.31893 -0.90855 -2.94358 -2.83792 1.21778 -0.81725 -3.09669 -0.99549 1.09966 1.08929 -3.09271 -0.99756 -1.07226 1.02893 3.12408 -1.01336 -3.10918 1.11432 1.09187 -1.00396 -3.06365 -3.09785 1.08952 -0.97018 1.05666 -1.06513 -3.12221 -1.03172 3.12968 1.07260 -3.12304 1.03835 -1.01873 1.00309 -1.16967 3.06447 3.08183 0.90907 -1.13997 -1.11139 2.99904 0.94999 -0.87837 1.25601 -2.99730 1.21062 -2.93819 -0.90831 -3.03622 -0.90184 1.12804 0.92196 -1.22045 3.04175 3.04217 0.89976 -1.12123 -1.17115 2.96962 0.94864 -2.86047 0.34697 -0.61661 2.59083 1.37348 -1.70226 -0.33932 2.80640 1.87423 -1.26323 -2.38905 0.75667 0.00006 0.00002 -0.00008 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 -0.00030 -0.00028 0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00007 -0.00025 -0.00004 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00009 -0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00021 0.00011 0.00001 0.00004 0.00008 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00008 0.00004 0.00011 -0.00022 0.00013 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 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-0.00043 -0.00038 -0.00044 -0.00016 -0.00011 -0.00017 -0.00038 -0.00032 -0.00038 0.00022 0.00282 0.00029 0.00289 0.00040 0.00300 -0.00262 -0.00243 -0.00287 -0.00268 -0.00282 -0.00263 0.00006 0.00004 -0.00013 -0.00008 -0.00008 -0.00011 0.00000 -0.00002 -0.00014 -0.00013 0.00003 0.00009 -0.00006 0.00005 -0.00005 0.00022 -0.00053 -0.00007 0.00004 0.00009 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00011 -0.00013 -0.00007 -0.00004 -0.00001 -0.00006 -0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00032 0.00017 0.00008 -0.00005 0.00004 0.00007 -0.00005 -0.00009 0.00008 -0.00006 0.00004 0.00003 0.00005 -0.00011 0.00007 -0.00001 -0.00004 -0.00010 0.00007 -0.00002 0.00002 0.00008 -0.00005 0.00015 -0.00003 -0.00003 -0.00013 0.00012 -0.00009 0.00007 0.00002 -0.00009 0.00005 -0.00006 0.00001 -0.00003 -0.00003 -0.00010 0.00016 0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00008 -0.00030 0.00019 -0.00013 0.00004 0.00015 0.00008 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00004 0.00004 -0.00012 0.00008 0.00363 -0.00411 0.00431 -0.00039 -0.00004 -0.00017 -0.00009 -0.00066 -0.00080 -0.00071 -0.00030 0.00009 0.00040 0.00079 -0.00132 -0.00041 -0.00063 0.00028 0.00001 0.00002 -0.00001 0.00012 0.00013 0.00010 0.00009 0.00010 0.00007 -0.00015 -0.00006 0.00009 -0.00019 -0.00009 0.00005 -0.00026 -0.00016 -0.00002 -0.00012 -0.00029 -0.00019 -0.00002 -0.00019 -0.00009 0.00000 -0.00018 -0.00008 -0.00031 -0.00032 -0.00031 -0.00031 -0.00031 -0.00030 -0.00040 -0.00041 -0.00040 -0.00007 -0.00011 -0.00010 0.00006 0.00002 0.00003 0.00005 0.00001 0.00001 0.00013 0.00001 0.00005 0.00002 -0.00010 -0.00007 0.00001 -0.00011 -0.00007 0.00094 0.00098 0.00086 0.00091 0.00095 0.00083 0.00096 0.00100 0.00088 0.00037 0.00046 0.00038 0.00033 0.00042 0.00034 0.00021 0.00030 0.00022 -0.00034 -0.00044 -0.00037 -0.00024 -0.00034 -0.00027 -0.00024 -0.00034 -0.00027 0.00040 0.00001 0.00048 0.00009 0.00053 0.00014 0.00047 -0.00044 0.00053 -0.00039 0.00071 -0.00020 2.38524 2.38900 2.79750 2.61242 1.94870 2.59807 1.92644 1.92936 2.25345 2.25507 2.92818 2.94477 2.97918 2.92331 2.92390 2.95410 2.97626 2.09258 2.09169 2.92268 2.09639 2.09020 2.92072 2.08718 2.09773 2.95040 2.78516 2.10113 2.08988 2.08969 2.96258 2.78991 2.09743 2.08832 2.09077 2.08939 2.20277 2.01066 2.02566 2.13782 2.06584 2.07379 1.90668 1.85251 1.92223 1.97018 1.91146 1.89997 1.89953 1.92699 1.90869 1.90691 1.90906 1.91251 1.93018 1.90488 1.92156 1.90503 1.92188 1.87945 1.99274 1.86835 1.91275 1.90373 1.91908 1.86205 1.92883 1.91738 1.89749 1.92009 1.91622 1.88312 2.02982 1.95352 1.86767 1.92022 1.81637 1.86278 1.95465 1.92584 1.90978 1.91169 1.90831 1.85062 1.98952 1.97154 1.85435 1.89411 1.87490 1.87318 1.93612 1.94527 1.93096 1.88501 1.88115 1.88300 2.13454 2.11225 2.03445 2.14054 2.14558 1.99706 3.10578 3.15302 3.11400 3.14355 0.57391 -1.51903 2.65851 -2.89675 1.29350 -0.81215 2.96008 -0.24788 0.15002 -3.05794 -3.07791 0.06047 -0.05274 3.08565 -1.01294 1.08302 -3.14076 1.11623 -3.07100 -1.01159 -3.11303 -1.01707 1.04233 0.90904 -1.19969 3.07047 -1.14760 3.02686 1.01382 3.01573 0.90699 -1.10604 -0.76924 -2.99690 1.25136 1.31892 -0.90874 -2.94367 -2.83792 1.21761 -0.81732 -3.09700 -0.99581 1.09935 1.08898 -3.09302 -0.99786 -1.07266 1.02852 3.12368 -1.01342 -3.10929 1.11422 1.09193 -1.00394 -3.06362 -3.09780 1.08952 -0.97016 1.05679 -1.06512 -3.12216 -1.03170 3.12958 1.07254 -3.12303 1.03824 -1.01880 1.00402 -1.16870 3.06533 3.08274 0.91002 -1.13914 -1.11043 3.00004 0.95088 -0.87800 1.25647 -2.99692 1.21095 -2.93777 -0.90797 -3.03601 -0.90155 1.12826 0.92162 -1.22089 3.04138 3.04193 0.89942 -1.12149 -1.17139 2.96929 0.94838 -2.86006 0.34699 -0.61613 2.59093 1.37402 -1.70212 -0.33885 2.80596 1.87476 -1.26362 -2.38834 0.75647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000048 0.009291 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423488e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 8 16 30 17 34 35 18 19 9 10 12 15 9 11 14 20 21 13 22 23 13 24 25 16 18 26 27 28 17 19 29 31 32 33 1.2622 1.2642 1.4804 1.3825 1.0312 1.3749 1.0194 1.021 1.1925 1.1934 1.5495 1.5583 1.5765 1.5469 1.5473 1.5631 1.5752 1.1074 1.1069 1.5466 1.1094 1.1061 1.5455 1.1045 1.1101 1.5613 1.4739 1.1119 1.1059 1.1058 1.5678 1.4764 1.1099 1.1051 1.1064 1.1057 -DE/DX = 0.0001|-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 = -0.0003|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 8 16 17 17 34 9 9 9 10 10 12 3 3 3 9 9 11 7 7 7 8 8 20 7 7 7 13 13 22 8 8 8 13 13 24 7 7 7 16 16 18 10 10 10 11 11 27 8 8 8 17 17 19 7 7 7 31 31 32 1 1 3 2 2 4 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 16 30 30 34 35 35 10 12 15 12 15 15 9 11 14 11 14 14 8 20 21 20 21 21 13 22 23 22 23 23 13 24 25 24 25 25 16 18 26 18 26 26 11 27 28 27 28 28 17 19 29 19 29 29 31 32 33 32 33 33 3 12 12 4 14 14 126.211 115.2208 116.0519 122.4832 118.3668 118.817 109.2405 106.144 110.1409 112.8784 109.5219 108.858 108.8334 110.4055 109.3662 109.2539 109.3815 109.581 110.5966 109.1376 110.0981 109.1494 110.111 107.6873 114.1674 107.0503 109.5944 109.0834 109.9487 106.6929 110.51 109.8567 108.7234 110.0099 109.7948 107.8944 116.3022 111.9301 107.0151 110.0111 104.0699 106.7305 111.9936 110.3388 109.4234 109.5293 109.3376 106.0377 114.0083 112.9501 106.2538 108.5225 107.4154 107.3208 110.9312 111.4538 110.6368 108.0044 107.7823 107.8881 122.2987 121.0252 116.5634 122.6414 122.9395 114.4186 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0 A67 A68 A69 5 6 5 18 19 18 12 14 12 23 1 23 -1 -1 -2 177.7402 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 180.89 178.1724 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 D103 D104 D105 D106 16 16 16 30 30 30 8 8 30 30 34 34 35 35 10 10 10 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 12 12 12 3 3 3 11 11 11 14 14 14 3 3 3 9 9 9 14 14 14 3 3 3 9 9 9 11 11 11 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 7 7 18 18 26 26 8 8 19 19 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 9 11 14 9 11 14 1 12 1 12 2 14 2 14 8 20 21 8 20 21 8 20 21 13 22 23 13 22 23 13 22 23 16 18 26 16 18 26 16 18 26 31 32 33 31 32 33 31 32 33 7 20 21 7 20 21 7 20 21 13 24 25 13 24 25 13 24 25 17 19 29 17 19 29 17 19 29 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 1 3 1 3 1 3 2 4 2 4 2 32.8848 -87.0239 152.3269 -165.9338 74.1575 -46.4917 169.6176 -14.2074 8.5727 -175.2524 -176.2755 3.4885 -2.9856 176.7785 -58.0374 62.0514 -179.9516 63.9486 -175.9625 -57.9655 -178.3687 -58.2799 59.7171 52.0933 -68.7338 175.9197 -65.7418 173.4311 58.0846 172.8032 51.9761 -63.3703 -44.0676 -171.6931 71.7084 75.5693 -52.0562 -168.6547 -162.6008 69.7738 -46.8248 -177.427 -57.0377 63.0056 62.4114 -177.1992 -57.1559 -61.436 58.9533 178.9966 -58.061 -178.1428 63.8456 62.5593 -57.5224 -175.5341 -177.4936 62.4246 -55.587 60.542 -61.0275 -178.8895 -59.113 179.3175 61.4555 -178.9372 59.4932 -58.3688 57.4726 -67.0172 175.5809 176.576 52.0861 -65.3157 -63.6778 171.8323 54.4305 -50.3266 71.964 -171.7324 69.3635 -168.3458 -52.0422 -173.9624 -51.6717 64.6319 52.8244 -69.9267 174.2796 174.3033 51.5522 -64.2415 -67.102 170.1469 54.3531 -163.8928 19.8802 -35.329 148.4439 78.6948 -97.5322 -19.4416 160.7952 107.3854 -72.3778 -136.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 0 244.16469999999987 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601574 0.000000 2.258506 2.866048 0.000000 6.361557 2.265466 4.334020 0.000000 3.550049 7.302743 4.733000 8.978379 0.000000 5.420112 4.367885 3.739675 3.725440 7.689757 0.000000 3.739605 5.293462 2.921844 6.341093 3.487856 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5.295221 2.206574 4.230546 2.778919 3.514345 5.045875 2.785466 4.789475 5.205093 1.106371 4.148368 6.655985 3.487621 5.078413 3.080516 2.561883 3.689383 3.824860 6.071280 5.228047 2.408228 5.136331 5.649474 5.394016 5.576964 1.789159 0.000000 5.933776 7.179309 4.980077 7.643664 4.787312 6.007335 2.195694 4.231536 2.814622 2.760019 4.537081 3.516704 4.178600 5.252714 1.105662 4.816051 6.705130 4.083178 5.520961 2.572630 3.174483 2.419998 3.134349 5.638452 4.418190 3.669583 4.841178 4.777031 5.133726 5.986653 1.786063 1.788301 0.000000 7.063271 3.237570 4.894147 1.019428 9.482676 3.630084 6.515902 4.148880 5.070462 6.853490 4.624049 6.991975 6.160497 2.633280 7.567019 6.254086 2.105956 8.354897 2.944949 4.988497 5.140113 6.907595 7.921224 4.400468 4.482729 7.209189 6.551867 6.695785 2.459711 4.654119 8.570571 7.624071 7.555463 0.000000 6.950015 2.547791 5.035432 1.020984 9.736761 4.672409 7.214309 4.675765 5.944788 7.395179 4.939615 7.434192 6.397009 3.419994 8.477602 6.386490 2.065583 8.675716 3.946910 6.077529 6.113193 7.624467 8.377452 4.341000 5.056560 7.767622 6.558579 6.855218 3.613795 4.456155 9.384180 8.616483 8.605464 1.756423 0.000000 0.6790016 0.2669957 0.2599158 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9902 LenP2D= 33100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.17D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -872.873484615594 -872.678172204693 0.195312410901 -873.129718398851 -0.451546194158 -873.220069598227 -0.090351199376 -873.291680895548 -0.071611297320 -873.294744899373 -0.003064003825 -873.295437620736 -0.000692721363 -873.295552571221 -0.000114950485 -873.295557729659 -0.000005158438 -873.295748558948 -0.000190829288 -873.295747160278 0.000001398669 -873.295749238016 -0.000002077738 -873.295749303003 -0.000000064987 -873.295749358273 -0.000000055270 -873.295749364435 -0.000000006161 -873.295749364715 -0.000000000280 -873.295749364732 -0.000000000017 -873.295749364741 -0.000000000009 -873.295749365 18 8.698180053559e+02 -5.032292249767e+03 1.790648477604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50990854e+00 -2.71615633e+00 1.14503137e+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 8 8 7 7 7 7 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 0.022146942 0.053450167 -0.040541311 0.025685628 0.017438453 -0.060840885 0.007077815 -0.010000345 0.006733794 0.006794519 0.002658777 0.001607365 0.078299284 0.001919781 -0.031674397 -0.018194601 0.059306329 0.061419272 0.001430128 -0.003132560 0.009318785 -0.011896015 0.000922295 0.001749432 0.000733316 0.003646894 0.000945506 0.007310048 -0.004723095 -0.002181127 -0.004722159 -0.003374418 -0.011700054 -0.006457133 -0.000019735 0.014504496 0.003773828 -0.001560159 -0.009779874 0.009468601 -0.014969370 0.004180585 0.004116964 -0.000840911 0.002437861 -0.034666052 -0.033917370 0.023732009 -0.039891331 -0.016194989 0.043074418 -0.067527938 0.002312797 0.028882732 0.014076798 -0.052883063 -0.050448720 0.000251618 -0.002779386 -0.002686233 -0.000470833 0.001943686 -0.002266194 -0.002244886 0.000918734 0.002376987 -0.000761329 0.001540264 0.000988595 0.003145451 0.000554789 0.005631546 0.000012850 -0.002235448 0.004291915 0.000626851 -0.008095637 -0.009789251 -0.001288799 -0.000625712 0.001252541 -0.000556930 0.000891352 0.000973132 0.001004731 0.010721233 -0.003945602 0.005829561 -0.000700053 0.003784051 0.004534489 0.000475660 -0.002494393 -0.002757318 0.005740856 0.003978471 -0.002438674 -0.006253209 0.000925558 -0.001415953 -0.002917135 0.013955987 -0.001029471 0.000780526 -0.008396998 0.078299284 0.020544595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.313546502387 -873.313645381442 -0.000098879055 -873.313643634574 0.000001746868 -873.313646095955 -0.000002461381 -873.313785688439 -0.000139592484 -873.313785943361 -0.000000254923 -873.313785761276 0.000000182086 -873.313786325975 -0.000000564700 -873.313786358058 -0.000000032082 -873.313786359828 -0.000000001770 -873.313786360469 -0.000000000641 -873.313786360517 -0.000000000048 -873.313786360533 -0.000000000015 -873.313786361 13 8.689659669551e+02 -5.002071393777e+03 1.776046259158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -18.785419 -18.739854 -14.069497 -14.043794 -14.032645 -14.011565 -10.060181 -10.015220 -9.995735 -9.995055 -9.978296 -9.961152 -9.950134 -9.946990 -9.928643 -9.921870 -9.911977 -9.911335 -9.903536 -0.999891 -0.957422 -0.880137 -0.875647 -0.862001 -0.835024 -0.788121 -0.773669 -0.731159 -0.694691 -0.681363 -0.640657 -0.606101 -0.590308 -0.561470 -0.551519 -0.537984 -0.527660 -0.503156 -0.488464 -0.473904 -0.457221 -0.445624 -0.434612 -0.422645 -0.414020 -0.399500 -0.393181 -0.392207 -0.376007 -0.371398 -0.365197 -0.360515 -0.352155 -0.337670 -0.334987 -0.334258 -0.327191 -0.325017 -0.321135 -0.305342 -0.299399 -0.294401 -0.292400 -0.287836 -0.281024 -0.277146 -0.253560 -0.226465 -0.209678 -0.081255 -0.047545 -0.038100 -0.031641 -0.013205 -0.007994 0.012310 0.043467 0.056972 0.063137 0.077435 0.081209 0.085155 0.092433 0.101164 0.102928 0.108550 0.109734 0.114480 0.121928 0.126244 0.139670 0.143863 0.154575 0.158346 0.165061 0.168522 0.171131 0.175252 0.183475 0.187090 0.195256 0.203795 0.206596 0.220305 0.224079 0.229612 0.238060 0.243922 0.251162 0.257897 0.265805 0.281056 0.286455 0.289798 0.304888 0.308574 0.315421 0.329137 0.338480 0.345798 0.346567 0.356125 0.366819 0.376068 0.388980 0.390053 0.395683 0.408625 0.409891 0.426628 0.438286 0.443645 0.450248 0.453247 0.462228 0.469167 0.475481 0.480086 0.489931 0.494793 0.510345 0.516201 0.521920 0.533820 0.539878 0.554176 0.567931 0.583933 0.595214 0.613291 0.628422 0.660174 0.676449 0.683426 0.701299 0.726217 0.735615 0.749790 0.762810 0.775200 0.791602 0.802043 0.819406 0.822727 0.838345 0.851803 0.871622 0.887340 0.893355 0.907004 0.915498 0.934105 0.946994 0.953916 0.980583 1.001190 1.011185 1.019040 1.041155 1.060676 1.069521 1.071015 1.098019 1.118705 1.130736 1.153211 1.171011 1.181738 1.194641 1.208531 1.237015 1.278749 1.295073 1.316602 1.354195 1.362155 1.392403 1.439432 1.453746 1.499802 1.565596 1.662929 1.726095 22.356969 22.426986 22.475595 22.526632 22.569330 22.587846 22.604497 22.636597 22.649427 22.658646 22.662003 22.679058 22.698431 31.414209 31.464860 31.497687 31.542527 41.508129 41.566346 29.117169 29.117131 22.045365 22.047726 22.043859 22.047762 15.958064 15.956975 15.955554 15.959950 15.948028 15.955813 15.959512 15.948498 15.954854 15.956518 15.957420 15.956825 15.955671 2.490302 2.437004 2.106011 1.934191 2.206451 2.178788 1.538990 1.639505 1.467788 1.516994 1.497052 1.381548 1.606560 1.685211 1.414171 1.446880 1.457549 1.332681 1.448939 1.275289 1.237409 1.311486 1.105264 1.529387 1.206282 1.170629 2.006550 1.591885 1.312796 1.295743 1.573549 1.418374 1.566632 1.157769 1.469169 1.336366 1.664598 1.743195 1.614278 1.475517 1.219851 1.801333 1.478246 1.537832 1.520510 1.533107 1.981164 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3.068600 3.085816 3.050419 2.960358 2.717009 2.878384 2.725357 2.937021 2.930469 2.844400 2.796038 2.825618 2.910869 2.854694 2.893797 3.049684 3.473382 3.575531 3.698025 3.108760 3.355075 3.297274 3.142137 3.909093 5.058789 5.170443 57.412322 57.409194 57.407487 57.405343 57.415210 57.408682 57.412217 57.396740 57.402845 57.377061 57.395293 57.381047 57.393854 80.072753 80.061044 80.060172 80.072521 105.845380 105.842858 8.689659669551D+02 PT4486.400S 2018-02-27T14:55:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N N 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 -0.186595 -0.222690 -0.433063 -0.623410 0.025641 0.041244 0.325647 0.433633 -0.622793 -0.475346 -0.483571 -0.212896 -0.468334 -0.329499 -0.788293 0.050647 0.226940 -0.211121 -0.214220 0.221355 0.261683 0.202212 0.246423 0.271658 0.194546 0.281651 0.250895 0.220646 0.286032 0.359444 0.250890 0.220929 0.222743 0.334056 0.342918 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85915 0.97517 0.85957 1.27186 1.03081 1.07146 0.42821 0.27014 0.32468 1.13251 0.85919 0.97186 0.86852 1.27278 1.03633 1.07143 0.43621 0.35046 0.25433 1.15916 0.83102 0.81813 0.77405 1.00473 1.01466 1.09313 0.17050 0.20012 0.35176 1.15913 0.83126 0.82639 0.73838 0.97331 1.14673 1.02234 0.17750 0.47550 0.25421 1.16044 0.82960 0.95366 0.75421 1.03546 0.82091 0.85068 0.16797 0.22677 0.21007 1.16047 0.82957 0.95624 0.76045 0.82347 0.92543 0.95039 0.21025 0.18681 0.18221 1.17439 0.81393 0.72108 0.52181 0.85695 0.82931 0.87252 -0.02635 -0.04816 -0.02027 1.17443 0.81389 0.72873 0.54614 0.83817 0.81152 0.88241 -0.06355 -0.09835 -0.04307 1.17425 0.81403 0.71574 0.71761 0.86896 0.93360 0.87377 0.06449 0.32196 0.12684 1.17428 0.81415 0.71887 0.66118 0.91600 0.87881 0.86800 0.18310 0.15970 0.08674 1.17429 0.81413 0.72016 0.66003 0.89164 0.86642 0.90396 0.12128 0.13247 0.17052 1.17428 0.81395 0.72584 0.63099 0.83082 0.90900 0.91544 0.04869 0.06325 0.09367 1.17426 0.81420 0.71870 0.65844 0.84358 0.93453 0.88927 0.06154 0.22285 0.13824 1.17428 0.81391 0.72234 0.67611 0.89935 0.90235 0.85171 0.08677 0.12392 0.06711 1.17424 0.81422 0.72256 0.73072 0.91514 0.92157 0.87518 0.21339 0.23278 0.16190 1.17454 0.81402 0.78824 0.27027 0.85162 0.82128 0.80731 0.15997 0.10607 0.15054 1.17458 0.81406 0.78916 0.24755 0.85603 0.74745 0.85887 0.05614 0.13636 0.08330 1.17463 0.81369 0.78444 0.33909 0.92407 0.78111 0.80116 0.13632 0.22190 0.21216 1.17461 0.81365 0.78181 0.32745 0.79562 0.85219 0.86650 0.23511 0.16384 0.17410 0.51228 0.27064 0.51202 0.22573 0.51350 0.29188 0.51213 0.24358 0.51241 0.23523 0.51288 0.30164 0.50187 0.21813 0.51350 0.23442 0.51287 0.26946 0.50386 0.22117 0.47345 0.15135 0.50851 0.24278 0.51024 0.27333 0.51030 0.27358 0.48954 0.17067 0.48383 0.16454 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 O O N N N N 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 -0.223583 -0.253619 -0.417253 -0.604741 -0.009784 0.014710 0.304794 0.409689 -0.611255 -0.460843 -0.454904 -0.205934 -0.455593 -0.317861 -0.761701 0.056140 0.236508 -0.188564 -0.184893 0.217085 0.262248 0.194614 0.244287 0.252367 0.185475 0.279997 0.252081 0.217673 0.274973 0.375200 0.248712 0.216428 0.216121 0.339788 0.351636 0.00000 -2.81190412e+00 -3.21970442e+00 1.14657748e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1471 -8.1837 2.9143 11.2493 -111.2851 -118.1001 -122.2619 2.9462 13.0664 2.3740 5.9306 -0.8844 -5.0462 2.9462 13.0664 2.3740 -278.0123 10.1436 -6.8424 -9.7498 -58.9656 6.7592 21.7129 -10.0409 10.9196 28.6731 -3788.0085 -1098.8500 -1209.0278 23.6850 197.5363 -54.1562 35.2360 -3.9702 5.2128 -887.5784 -930.5726 -391.5140 -6.3018 19.1143 20.7228 0 -873.3137864 8.944E-9 7.937E-5 4.4092257,-0.6575121,-3.7517136,2.1904544,9.7145668,1.7650255 C01 [X(C13H16N4O2)] -2.8119041 -3.2197044 1.1465775 @ 0.000049828 -0.000006778 -0.000086651 0.000077142 -0.000077516 -0.000043005 -0.000045904 0.000044656 -0.000001695 0.000074449 -0.000006247 -0.000018938 -0.000298205 0.000048071 0.000072267 0.000124160 -0.000125315 -0.000244301 0.000024524 0.000048569 -0.000036918 -0.000162820 0.000032470 0.000006326 -0.000039361 -0.000041478 0.000004780 0.000002897 -0.000005673 0.000013343 -0.000022334 -0.000035328 -0.000072989 0.000036957 0.000074885 -0.000143407 -0.000003820 -0.000009449 -0.000027932 0.000232998 0.000081681 -0.000056959 -0.000010056 -0.000032211 0.000009506 -0.000063740 0.000019029 0.000247686 -0.000078024 0.000139206 0.000063766 0.000254572 -0.000122863 0.000046954 -0.000218193 0.000059274 0.000236083 -0.000003963 0.000039783 -0.000005444 0.000001333 0.000008745 0.000029025 0.000006778 0.000012250 -0.000020533 0.000023469 -0.000009868 0.000024782 -0.000007582 0.000004534 0.000002737 -0.000000298 0.000006268 -0.000004253 -0.000011306 -0.000038744 -0.000029878 0.000007528 -0.000028380 -0.000008466 0.000005598 0.000008172 -0.000000705 0.000041346 -0.000000091 0.000010193 0.000004772 -0.000076056 0.000027648 0.000001922 -0.000004683 0.000012613 -0.000003389 0.000013170 0.000025810 -0.000010666 -0.000001550 0.000005135 -0.000005945 -0.000030284 -0.000022410 0.000015331 0.000011752 -0.000014170 244.16469999999987 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269575 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25023.inp" -scrdir="/scratch/" chk=000269575-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 000269575 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 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| 0.000308 0.000106 0.164318 0.028918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.7453625802 222 520 222 69 69 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 35 35 35 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 0 244.16469999999987 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527854 0.000000 2.317138 2.812282 0.000000 6.454557 2.315931 4.377892 0.000000 3.614432 7.381424 4.771222 9.057540 0.000000 5.538592 4.334751 3.880677 3.860285 7.798309 0.000000 3.817792 5.377951 2.919464 6.345136 3.543943 5.050458 0.000000 3.696725 2.950305 1.480442 3.840886 5.367501 3.596841 2.545962 0.000000 4.164999 4.455048 2.462668 5.012200 4.948022 3.690212 1.549511 1.547287 0.000000 4.393891 5.518680 3.488715 6.599004 3.697669 6.160162 1.558260 2.967223 2.533872 0.000000 4.387427 3.242220 2.499754 4.228568 5.547579 5.028208 3.018206 1.563129 2.536250 2.563385 0.000000 2.462188 5.298602 2.505907 6.666631 2.665621 5.153092 1.576544 2.979351 2.498992 2.612250 3.702522 0.000000 4.120416 4.422760 2.985611 5.732629 4.383402 6.131895 2.606404 2.554410 2.982585 1.546568 1.545549 3.206414 0.000000 4.780158 2.492272 2.493943 2.475965 6.880676 2.669696 3.931607 1.575247 2.548177 4.428267 2.564217 4.370202 3.940141 0.000000 4.997286 6.820756 4.352747 7.548186 3.860220 5.720441 1.546923 3.912902 2.538632 2.536172 4.409162 2.540671 3.941325 5.086509 0.000000 1.262185 4.068914 1.382479 5.752783 3.541026 4.747290 2.665467 2.553655 2.909730 3.358534 3.361362 1.561343 3.207298 3.786630 3.959365 0.000000 5.114230 1.264187 3.026961 1.374898 7.713246 3.497543 5.178068 2.636076 3.973535 5.446715 3.136967 5.376192 4.560507 1.567761 6.485155 4.402801 0.000000 2.832285 6.387419 3.683645 7.963408 1.192547 6.610289 2.528557 4.261402 3.828159 2.997489 4.631198 1.473917 3.679605 5.741326 3.087010 2.487013 6.632939 0.000000 5.031708 3.375514 3.048864 3.041829 7.273201 1.193397 4.381078 2.544560 2.939236 5.285001 3.890442 4.623469 5.091299 1.476380 5.275930 4.127012 2.471471 6.084922 0.000000 5.242169 4.951882 3.419415 5.099529 5.721089 4.031501 2.179990 2.178192 1.107383 2.775243 2.738538 3.474965 3.305432 2.790022 2.754099 3.981119 4.271868 4.678410 3.269719 0.000000 4.256980 4.769404 2.747267 5.168862 5.284005 2.963777 2.191987 2.190194 1.106853 3.503351 3.505143 2.704131 4.014922 2.747404 2.780493 3.101583 4.211336 4.123959 2.537058 1.787796 0.000000 5.449086 6.037606 4.284682 6.784026 4.614931 6.433582 2.161635 3.426454 2.805641 1.109385 2.878266 3.539494 2.178189 4.670740 2.666053 4.348309 5.781061 3.977475 5.553141 2.591298 3.799155 0.000000 4.569671 6.360511 4.200570 7.618897 3.005849 7.098023 2.192621 3.951089 3.495692 1.106071 3.515943 2.838598 2.186897 5.467122 2.798774 3.744450 6.420067 2.641320 6.275557 3.798960 4.350652 1.777372 0.000000 4.564806 2.582587 2.762685 3.813487 6.169567 5.378871 4.017483 2.199125 3.498985 3.515500 1.104501 4.444734 2.185611 2.792627 5.466742 3.753587 2.760341 5.304344 4.207679 3.751979 4.354203 3.885677 4.345291 0.000000 5.432626 3.876189 3.446717 4.286797 6.289131 5.235525 3.416043 2.188521 2.770339 2.869696 1.110075 4.441976 2.187012 2.767864 4.561893 4.334876 3.471750 5.390532 4.100722 2.507694 3.761340 2.742127 3.885086 1.790432 0.000000 2.834984 5.780324 3.007306 6.971050 3.173708 4.820889 2.178935 3.505269 2.791816 3.531802 4.527233 1.111910 4.238843 4.651027 2.629200 2.125614 5.748916 2.086225 4.546896 3.762295 2.541753 4.314143 3.776245 5.281267 5.190477 0.000000 3.323801 4.299496 2.723200 5.990065 3.881661 6.351767 2.963605 2.871992 3.486634 2.191791 2.180506 2.986224 1.105939 4.299368 4.374766 2.673549 4.714096 3.251508 5.361428 4.072906 4.369735 3.092731 2.479401 2.465153 3.093884 4.068841 0.000000 5.060006 5.031916 4.015688 6.261786 4.999067 7.086560 3.543631 3.510109 3.947828 2.179947 2.177943 4.229055 1.105819 4.734479 4.703256 4.253328 5.203005 4.490918 5.998639 4.062380 5.022417 2.454900 2.547797 2.543066 2.478458 5.282235 1.766826 0.000000 5.729110 3.252990 3.420959 2.617912 7.441910 3.176807 4.212246 2.166104 2.779176 4.539199 2.699194 4.988206 4.137322 1.109905 5.204672 4.647069 2.175170 6.329190 2.094589 2.561716 3.111332 4.514271 5.635597 3.028671 2.434342 5.301910 4.737745 4.769622 0.000000 2.518132 2.055107 1.031249 3.968961 5.479774 4.107106 3.928619 2.134540 3.393940 4.328988 2.888952 3.436071 3.531037 2.671017 5.381480 2.055968 2.624762 4.472594 3.272275 4.259811 3.636620 5.115813 5.011717 2.744148 3.864211 3.910070 3.129286 4.433068 3.681558 0.000000 5.196003 7.564651 4.981491 8.487023 3.235219 6.719823 2.199002 4.735571 3.508367 2.807464 5.069015 2.797752 4.288671 6.037779 1.105089 4.331546 7.358403 2.774575 6.278621 3.783643 3.786211 3.030507 2.616375 6.086483 5.297684 2.948620 4.587426 4.942044 6.204321 5.989700 0.000000 5.125252 7.060696 4.557464 7.670055 4.318623 5.295221 2.206574 4.230546 2.778919 3.514345 5.045875 2.785466 4.789475 5.205094 1.106371 4.148369 6.655985 3.487621 5.078413 3.080516 2.561882 3.689383 3.824860 6.071281 5.228047 2.408228 5.136331 5.649475 5.394016 5.576964 1.789159 0.000000 5.933777 7.179309 4.980078 7.643664 4.787312 6.007334 2.195694 4.231536 2.814622 2.760019 4.537081 3.516704 4.178600 5.252714 1.105661 4.816052 6.705130 4.083178 5.520961 2.572630 3.174483 2.419999 3.134349 5.638453 4.418190 3.669582 4.841178 4.777032 5.133726 5.986653 1.786064 1.788301 0.000000 7.063271 3.237570 4.894147 1.019427 9.482675 3.630085 6.515902 4.148879 5.070462 6.853490 4.624049 6.991975 6.160497 2.633279 7.567019 6.254086 2.105956 8.354897 2.944949 4.988498 5.140114 6.907595 7.921223 4.400468 4.482729 7.209189 6.551866 6.695785 2.459711 4.654118 8.570571 7.624071 7.555463 0.000000 6.950015 2.547791 5.035431 1.020983 9.736761 4.672408 7.214309 4.675765 5.944787 7.395179 4.939615 7.434192 6.397008 3.419993 8.477602 6.386490 2.065582 8.675715 3.946909 6.077529 6.113193 7.624467 8.377451 4.340999 5.056561 7.767622 6.558579 6.855218 3.613795 4.456154 9.384180 8.616483 8.605464 1.756422 0.000000 C13H16N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:15,13,10,11,19,18,9,14,12,17,16,7,8,6,5,4,3,2,1/CRV:5.2,6.2,10.3,11.3,14.1,15.1,18.1,19.1/rA:35O1O1NNN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7s8;s7;s8;s7;s10s11;s8;s7;s1s3s12;s2s4s14;s5s12;s6s14;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s3;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790016 0.2669957 0.2599158 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= 10731 NPrTT= 55062 LenC2= 9902 LenP2D= 33100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.17D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -872.892892937502 -872.985190648229 -0.092297710728 -873.071812122182 -0.086621473953 -872.435366561830 0.636445560352 -873.276862772834 -0.841496211004 -873.308045744690 -0.031182971856 -873.312926587703 -0.004880843013 -873.313662022598 -0.000735434895 -873.313693075379 -0.000031052781 -873.313700531870 -0.000007456490 -873.313742478727 -0.000041946857 -873.313742626810 -0.000000148083 -873.313742676843 -0.000000050033 -873.313743001030 -0.000000324187 -873.313743070438 -0.000000069408 -873.313743071298 -0.000000000860 -873.313743071889 -0.000000000591 -873.313743071949 -0.000000000060 -873.313743071940 0.000000000009 -873.313743072 19 8.689660421249e+02 -5.002071394328e+03 1.776046246551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922897. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.20D+02 4.42D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.38D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.81D-01 8.61D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 9.81D-04 3.78D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.59D-07 3.39D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.62D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.74D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.552 -12.033 145.614 -1.902 -3.136 137.813 303.853 -52.314 284.039 -2.229 -3.808 255.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3232.100S 2018-02-27T15:09:19.000+01:00 -18.78541 -18.73985 -14.06949 -14.04380 -14.03266 -14.01157 -10.06017 -10.01524 -9.99573 -9.99505 -9.97830 -9.96116 -9.95013 -9.94700 -9.92863 -9.92187 -9.91197 -9.91133 -9.90353 -0.99989 -0.95743 -0.88014 -0.87565 -0.86200 -0.83503 -0.78812 -0.77367 -0.73116 -0.69469 -0.68136 -0.64065 -0.60610 -0.59031 -0.56147 -0.55152 -0.53798 -0.52766 -0.50315 -0.48846 -0.47391 -0.45722 -0.44562 -0.43461 -0.42265 -0.41402 -0.39950 -0.39318 -0.39220 -0.37600 -0.37140 -0.36519 -0.36052 -0.35215 -0.33767 -0.33499 -0.33426 -0.32719 -0.32502 -0.32113 -0.30534 -0.29940 -0.29440 -0.29240 -0.28784 -0.28103 -0.27714 -0.25356 -0.22648 -0.20968 -0.08125 -0.04755 -0.03810 -0.03164 -0.01321 -0.00800 0.01231 0.04346 0.05697 0.06313 0.07744 0.08121 0.08514 0.09242 0.10116 0.10293 0.10855 0.10972 0.11449 0.12192 0.12624 0.13966 0.14387 0.15458 0.15834 0.16506 0.16852 0.17114 0.17524 0.18347 0.18709 0.19527 0.20380 0.20660 0.22030 0.22408 0.22961 0.23806 0.24393 0.25116 0.25790 0.26580 0.28103 0.28645 0.28976 0.30486 0.30857 0.31543 0.32913 0.33850 0.34579 0.34658 0.35611 0.36682 0.37607 0.38897 0.39006 0.39568 0.40863 0.40991 0.42664 0.43829 0.44366 0.45026 0.45325 0.46224 0.46917 0.47549 0.48007 0.48994 0.49478 0.51034 0.51620 0.52191 0.53381 0.53989 0.55417 0.56794 0.58391 0.59521 0.61325 0.62843 0.66013 0.67644 0.68340 0.70126 0.72620 0.73563 0.74979 0.76280 0.77520 0.79162 0.80205 0.81939 0.82272 0.83831 0.85179 0.87163 0.88733 0.89338 0.90699 0.91552 0.93411 0.94696 0.95397 0.98059 1.00120 1.01118 1.01904 1.04116 1.06068 1.06952 1.07101 1.09803 1.11869 1.13074 1.15322 1.17102 1.18174 1.19464 1.20853 1.23702 1.27874 1.29508 1.31660 1.35419 1.36215 1.39240 1.43944 1.45375 1.49979 1.56558 1.66296 1.72609 22.35697 22.42698 22.47560 22.52663 22.56933 22.58785 22.60450 22.63660 22.64943 22.65865 22.66200 22.67906 22.69843 31.41421 31.46486 31.49768 31.54251 41.50814 41.56634 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 O O N N N N 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 -0.223598 -0.253652 -0.416954 -0.604732 -0.009746 0.014783 0.304763 0.409207 -0.611102 -0.460997 -0.454610 -0.205795 -0.455560 -0.317833 -0.761610 0.056089 0.236565 -0.188668 -0.185027 0.217025 0.262267 0.194651 0.244298 0.252340 0.185421 0.279975 0.252087 0.217654 0.274977 0.375165 0.248690 0.216407 0.216097 0.339784 0.351638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C C C C C C C C C -0.223598 -0.253652 -0.041789 0.086690 -0.009746 0.014783 0.304763 0.409207 -0.131810 -0.022048 -0.016849 0.074180 0.014182 -0.042857 -0.080415 0.056089 0.236565 -0.188668 -0.185027 0.00000 -2.82287655e+00 2.57781673e+00 2.22999931e+00 1.90551565e+02 -1.20326015e+01 1.45614021e+02 -1.90168325e+00 -3.13552644e+00 1.37813160e+02 -6.1057 -0.0006 -0.0004 -0.0003 8.5552 11.4317 16.8973 46.6224 56.6212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6699 46.6171 56.5962 91.0106 106.1727 131.4741 137.0530 147.6351 196.9509 227.1102 229.8165 246.6921 268.7877 273.4494 290.1502 308.6499 331.3950 388.3860 395.5383 401.7381 421.7751 430.3381 445.2520 471.3338 505.0114 515.1923 533.5341 555.0408 561.9063 585.8663 606.5203 611.4362 693.0054 736.2021 760.5314 804.6451 824.4741 835.6973 839.7675 867.9602 886.7545 908.3086 950.3529 956.7524 969.8900 987.0778 1012.3482 1027.8221 1038.7338 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