Gaussian 09 GINC-KIMIK2063 CBGUSER 000278199 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.14759999999984 0 1 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11945.inp" -scrdir="/scratch/" chk=000278199.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 19 21 21 21 12 15 13 29 14 30 17 35 18 20 12 16 18 18 19 21 16 22 31 20 22 22 36 37 13 23 14 24 15 25 17 26 19 27 28 20 32 33 34 1.4277 1.4678 1.4308 0.9864 1.4145 1.0023 1.4293 0.9799 1.2148 1.2086 1.4858 1.4116 1.4661 1.4027 1.4201 1.4691 1.397 1.4359 1.0286 1.432 1.323 1.4051 1.0207 1.0111 1.5529 1.1178 1.5578 1.1135 1.5529 1.1126 1.5316 1.1123 1.3962 1.1109 1.1076 1.4727 1.1129 1.1049 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 17 12 12 16 18 18 19 16 16 22 20 22 22 36 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 17 7 7 9 4 4 4 15 15 27 5 5 7 8 8 16 6 6 10 8 8 8 32 32 33 9 9 10 1 2 3 4 7 7 7 8 8 8 9 9 9 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 15 29 30 35 16 18 18 19 21 21 22 31 31 22 36 37 37 7 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 17 26 17 26 26 9 19 19 15 27 28 27 28 28 7 8 8 16 20 20 10 19 19 32 33 34 33 34 34 10 11 11 110.9155 109.9979 110.4174 110.6594 125.7474 126.2525 107.567 109.5859 125.1656 124.1357 114.7555 119.8497 124.3821 123.7201 114.9489 118.3897 113.3822 107.0411 107.4098 105.4161 111.3793 111.1783 113.9268 105.2783 107.1166 110.8533 105.3484 114.0089 113.6224 111.2553 112.1296 103.7246 105.5431 112.79 111.5816 106.4385 104.8882 105.7852 115.7146 111.76 111.3829 128.764 108.8497 122.3863 109.543 103.5733 110.7221 110.7817 112.1321 109.7623 123.5771 130.3138 105.9451 107.9691 129.9673 122.0228 121.4156 125.7961 112.7839 109.567 109.9812 111.5184 108.9028 108.0888 108.7237 124.1755 115.2017 120.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 15 12 12 12 29 29 29 30 30 30 35 35 35 16 16 16 18 18 18 12 12 18 18 12 12 16 16 19 19 21 21 18 18 21 21 18 18 18 19 19 19 22 22 31 31 16 16 31 31 22 22 20 20 36 36 37 37 1 1 1 7 7 7 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 7 7 9 9 8 8 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 16 16 16 16 22 22 22 22 20 20 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 7 13 23 14 17 26 12 14 24 13 15 25 15 27 28 1 13 23 1 13 23 9 19 9 19 5 8 5 8 5 7 5 7 16 20 16 20 32 33 34 32 33 34 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 8 20 8 20 6 10 6 10 98.1837 -21.5323 -143.3602 20.5604 143.6901 -98.4569 -131.6552 116.5537 -7.9166 30.2817 -87.6599 151.805 80.6269 -161.1429 -43.5473 27.1314 144.2648 -87.5095 -161.3735 -44.24 83.9857 -6.5576 173.3932 -179.3711 0.5796 9.2941 -174.9335 -177.9387 -2.1664 178.3295 2.9495 -13.3577 171.2623 -2.668 179.6638 -171.1271 11.2047 171.082 51.4072 -69.2911 -22.2488 -141.9236 97.3781 -177.6184 2.4368 -8.6289 171.4263 -4.4 172.8216 -172.821 4.4006 177.9799 -2.7306 4.7855 -172.2948 173.9329 -8.7365 35.4306 -147.2387 -99.5653 13.474 138.7235 143.5255 -103.4353 21.8143 16.7885 129.8277 -104.9227 -11.3914 110.4609 -127.4675 -123.1345 -1.2821 120.7895 111.3757 -126.772 -4.7004 110.3626 -5.7042 -134.6034 -10.9238 -126.9905 104.1103 -133.7701 110.1632 -18.736 106.9446 -6.7008 -129.709 -136.1169 110.2378 -12.7705 -7.0335 -120.6788 116.3129 1.2306 179.1228 -178.8149 -0.9226 -2.5269 178.2207 -179.9106 0.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11566 LenP2D= 36955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.42D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00257 0.00415 0.00569 0.00776 0.00893 0.00949 0.01084 0.01155 0.01235 0.01300 0.01413 0.01520 0.01600 0.01617 0.01771 0.01994 0.02080 0.02954 0.03080 0.03372 0.03855 0.04360 0.04522 0.04997 0.05176 0.05294 0.05497 0.05836 0.06243 0.06415 0.06425 0.06645 0.07446 0.07541 0.07695 0.08193 0.09144 0.10352 0.11507 0.14115 0.14561 0.15193 0.15691 0.15817 0.16003 0.16013 0.16138 0.16454 0.16654 0.17149 0.19456 0.20441 0.21054 0.21751 0.22468 0.23325 0.23893 0.24723 0.24876 0.24995 0.25031 0.25106 0.25620 0.25844 0.27578 0.27914 0.30491 0.30973 0.32008 0.32216 0.32321 0.32367 0.32478 0.32611 0.32831 0.33135 0.33186 0.33489 0.34088 0.35078 0.35562 0.35895 0.38814 0.38997 0.39515 0.40026 0.41168 0.42032 0.43030 0.43241 0.43583 0.44136 0.44290 0.44776 0.45621 0.46043 0.46556 0.47731 0.51378 0.53156 0.58930 0.73340 0.83005 0.97414 RFO step: Lambda=-1.81419361D-07. 1 2 3 0.00151777 0.00000193 0.00000000 0.00000147 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.77185 2.85187 2.72589 1.91630 2.75871 1.88590 2.78010 1.87201 2.41560 2.40280 2.77403 2.63208 2.70266 2.62973 2.68469 2.78091 2.61175 2.65757 1.94355 2.69204 2.51528 2.60890 1.92194 1.92127 2.93833 2.09589 2.92475 2.09681 2.91354 2.09294 2.89290 2.09664 2.62268 2.07558 2.09628 2.77014 2.08096 2.08435 2.08496 1.89608 1.84552 1.84741 1.90787 2.22436 2.14992 1.89597 1.91924 2.15841 2.20544 2.01841 2.06343 2.19869 2.14034 2.03084 2.15014 2.09807 1.87057 1.84296 1.91907 1.98635 1.92555 1.91652 1.98632 1.90248 1.96748 1.76303 1.90300 1.93115 1.90248 1.91813 1.93239 1.80540 1.95048 1.95077 1.84150 1.89705 1.85550 2.02035 1.91557 1.92498 2.24132 1.90315 2.13862 1.94197 1.84750 1.95187 1.91428 1.91224 1.89429 2.19387 2.24431 1.84498 1.86102 2.30644 2.11567 2.13668 2.16339 1.98310 1.87632 1.92125 1.92376 1.92418 1.92118 1.89729 2.16973 2.02727 2.08618 2.48324 0.35978 -1.70669 0.07115 2.24845 -1.96270 -1.08473 -3.03757 1.09413 -0.64525 -2.61251 1.50714 1.33755 -2.86711 -0.80728 0.45107 2.48184 -1.63804 -2.88272 -0.85195 1.31135 -0.15787 2.99885 -3.12994 0.02678 0.12655 -3.00788 3.10741 -0.02702 -3.11659 0.01756 0.01105 -3.13799 -0.00175 -3.13120 -3.12891 0.02482 3.10959 1.01328 -1.07948 -0.04829 -2.14460 2.04582 -3.13770 -0.01306 -0.06958 3.05506 0.01873 -3.12720 -3.04285 0.09440 3.12206 -0.02596 0.00195 -3.13516 -3.13871 -0.00124 0.10049 -3.04523 -2.67531 -0.63946 1.39492 1.56105 -2.68628 -0.65191 -0.60713 1.42872 -2.82009 0.72622 2.76656 -1.41534 -1.37046 0.66987 2.77116 2.89921 -1.34364 0.75765 1.55703 -0.54106 -2.73358 -0.47226 -2.57036 1.52031 -2.57334 1.61174 -0.58077 1.12298 -0.91519 -2.99279 -3.09252 1.15250 -0.92510 -0.90481 -2.94298 1.26261 -0.01552 3.11555 3.14013 -0.01199 0.01052 -3.12453 -3.11747 0.03066 -0.00002 -0.00004 -0.00001 -0.00014 -0.00002 0.00007 -0.00005 -0.00001 0.00004 -0.00004 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00006 -0.00007 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 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0.00000 0.00007 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00015 -0.00009 0.00000 0.00010 -0.00009 -0.00009 -0.00006 0.00002 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00007 -0.00006 0.00012 0.00000 0.00002 -0.00002 0.00000 -0.00012 -0.00017 -0.00016 0.00038 0.00044 0.00046 -0.00031 -0.00016 -0.00013 -0.00095 -0.00086 -0.00111 -0.00147 -0.00132 -0.00147 -0.00010 -0.00006 -0.00001 0.00024 0.00029 0.00034 0.00046 0.00068 0.00016 0.00038 -0.00028 -0.00068 0.00001 -0.00039 -0.00016 0.00026 0.00017 0.00059 -0.00004 -0.00048 -0.00037 -0.00081 0.00177 0.00184 0.00185 0.00215 0.00222 0.00223 -0.00021 -0.00046 -0.00019 -0.00043 0.00035 -0.00033 0.00032 -0.00036 0.00001 0.00003 -0.00015 0.00055 0.00026 -0.00038 0.00284 0.00220 -0.00007 -0.00008 -0.00011 -0.00008 -0.00009 -0.00012 -0.00013 -0.00014 -0.00017 0.00033 0.00024 0.00033 0.00041 0.00032 0.00041 0.00028 0.00019 0.00027 -0.00065 -0.00070 -0.00071 -0.00046 -0.00051 -0.00052 -0.00038 -0.00043 -0.00044 -0.00032 -0.00037 -0.00027 -0.00034 -0.00039 -0.00030 -0.00035 -0.00039 -0.00030 -0.00021 0.00017 -0.00001 0.00037 0.00037 0.00036 -0.00012 -0.00013 -0.00006 -0.00008 -0.00005 -0.00013 -0.00004 0.00009 -0.00015 -0.00002 0.00014 -0.00006 -0.00007 0.00001 -0.00017 -0.00002 0.00001 -0.00004 -0.00002 0.00005 0.00001 0.00000 -0.00006 0.00003 -0.00002 -0.00001 0.00016 -0.00001 -0.00009 -0.00001 -0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00017 0.00010 0.00014 -0.00012 0.00004 -0.00006 0.00005 0.00001 -0.00009 -0.00010 0.00019 0.00007 -0.00008 -0.00024 -0.00009 0.00011 0.00025 -0.00014 -0.00021 -0.00002 0.00002 -0.00021 0.00022 -0.00009 -0.00021 0.00020 0.00008 -0.00013 0.00008 0.00020 -0.00022 0.00007 -0.00003 -0.00019 -0.00015 0.00026 0.00008 -0.00026 0.00026 -0.00005 -0.00006 0.00011 0.00018 0.00006 0.00002 -0.00013 -0.00009 -0.00005 -0.00011 0.00007 0.00004 0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00010 -0.00007 -0.00007 0.00008 -0.00002 -0.00001 -0.00005 0.00005 -0.00201 -0.00195 -0.00204 0.00256 0.00245 0.00283 -0.00001 0.00022 0.00001 -0.00039 -0.00010 -0.00026 0.00002 0.00000 0.00000 -0.00121 -0.00096 -0.00110 -0.00073 -0.00047 -0.00061 0.00079 0.00062 0.00037 0.00020 -0.00014 -0.00062 0.00029 -0.00020 -0.00038 0.00012 0.00008 0.00058 0.00000 -0.00084 -0.00048 -0.00131 0.00207 0.00211 0.00211 0.00261 0.00265 0.00265 -0.00058 -0.00039 -0.00063 -0.00044 0.00027 -0.00078 0.00033 -0.00071 0.00030 0.00019 -0.00018 0.00089 -0.00008 -0.00106 0.00457 0.00358 0.00053 0.00058 0.00065 0.00035 0.00040 0.00047 0.00051 0.00056 0.00063 0.00076 0.00068 0.00055 0.00100 0.00093 0.00080 0.00085 0.00078 0.00064 -0.00239 -0.00211 -0.00232 -0.00217 -0.00189 -0.00209 -0.00210 -0.00181 -0.00202 -0.00072 -0.00083 -0.00064 -0.00103 -0.00114 -0.00094 -0.00109 -0.00120 -0.00101 -0.00013 0.00060 -0.00028 0.00044 0.00051 0.00062 -0.00043 -0.00032 2.77179 2.85180 2.72584 1.91617 2.75867 1.88599 2.77994 1.87198 2.41574 2.40274 2.77396 2.63209 2.70249 2.62971 2.68470 2.78087 2.61173 2.65762 1.94356 2.69204 2.51522 2.60893 1.92193 1.92127 2.93849 2.09588 2.92465 2.09680 2.91349 2.09294 2.89288 2.09668 2.62265 2.07559 2.09630 2.77016 2.08096 2.08437 2.08495 1.89608 1.84554 1.84724 1.90797 2.22450 2.14980 1.89601 1.91918 2.15846 2.20545 2.01832 2.06332 2.19889 2.14042 2.03076 2.14990 2.09798 1.87068 1.84321 1.91893 1.98614 1.92553 1.91654 1.98611 1.90270 1.96738 1.76282 1.90320 1.93123 1.90236 1.91822 1.93259 1.80518 1.95054 1.95074 1.84131 1.89690 1.85576 2.02043 1.91531 1.92524 2.24127 1.90309 2.13873 1.94215 1.84756 1.95189 1.91415 1.91214 1.89424 2.19377 2.24438 1.84502 1.86105 2.30646 2.11562 2.13671 2.16340 1.98305 1.87630 1.92135 1.92369 1.92411 1.92126 1.89727 2.16973 2.02722 2.08623 2.48123 0.35783 -1.70873 0.07371 2.25090 -1.95988 -1.08475 -3.03735 1.09415 -0.64564 -2.61261 1.50687 1.33757 -2.86710 -0.80728 0.44986 2.48088 -1.63914 -2.88345 -0.85242 1.31074 -0.15708 2.99947 -3.12956 0.02698 0.12641 -3.00850 3.10769 -0.02722 -3.11697 0.01768 0.01113 -3.13740 -0.00175 -3.13204 -3.12939 0.02350 3.11166 1.01539 -1.07737 -0.04569 -2.14196 2.04848 -3.13828 -0.01346 -0.07020 3.05462 0.01900 -3.12798 -3.04252 0.09369 3.12236 -0.02577 0.00177 -3.13427 -3.13879 -0.00231 0.10506 -3.04164 -2.67478 -0.63887 1.39557 1.56140 -2.68588 -0.65144 -0.60662 1.42928 -2.81946 0.72698 2.76724 -1.41479 -1.36946 0.67080 2.77195 2.90006 -1.34286 0.75829 1.55464 -0.54318 -2.73590 -0.47442 -2.57224 1.51822 -2.57544 1.60993 -0.58279 1.12225 -0.91602 -2.99343 -3.09355 1.15136 -0.92604 -0.90590 -2.94417 1.26160 -0.01565 3.11615 3.13985 -0.01155 0.01103 -3.12391 -3.11790 0.03034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000021 0.007917 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.165755e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 19 21 21 21 12 15 13 29 14 30 17 35 18 20 12 16 18 18 19 21 16 22 31 20 22 22 36 37 13 23 14 24 15 25 17 26 19 27 28 20 32 33 34 1.4668 1.5091 1.4425 1.0141 1.4598 0.998 1.4712 0.9906 1.2783 1.2715 1.468 1.3928 1.4302 1.3916 1.4207 1.4716 1.3821 1.4063 1.0285 1.4246 1.331 1.3806 1.017 1.0167 1.5549 1.1091 1.5477 1.1096 1.5418 1.1075 1.5309 1.1095 1.3879 1.0984 1.1093 1.4659 1.1012 1.103 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 13 14 17 12 12 16 18 18 19 16 16 22 20 22 22 36 1 1 1 7 7 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 17 7 7 9 4 4 4 15 15 27 5 5 7 8 8 16 6 6 10 8 8 8 32 32 33 9 9 10 1 2 3 4 7 7 7 8 8 8 9 9 9 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 15 29 30 35 16 18 18 19 21 21 22 31 31 22 36 37 37 7 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 17 26 17 26 26 9 19 19 15 27 28 27 28 28 7 8 8 16 20 20 10 19 19 32 33 34 33 34 34 10 11 11 108.6376 105.7404 105.849 109.3128 127.4465 123.1811 108.6309 109.9643 123.668 126.3623 115.6466 118.2256 125.9759 122.6325 116.3586 123.194 120.2105 107.1756 105.5939 109.9546 113.8095 110.3258 109.8084 113.8075 109.0039 112.7281 101.0144 109.0339 110.6468 109.0043 109.901 110.7176 103.4419 111.754 111.7707 105.5103 108.6929 106.3124 115.7574 109.754 110.2931 128.418 109.0423 122.5339 111.2666 105.8539 111.8337 109.6801 109.5632 108.535 125.6997 128.5892 105.7096 106.6286 132.1491 121.2188 122.4227 123.9532 113.623 107.5052 110.0797 110.2234 110.2473 110.0754 108.7068 124.3165 116.1538 119.5292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 12 29 29 29 30 30 30 35 35 35 16 16 16 18 18 18 12 12 18 18 12 12 16 16 19 19 21 21 18 18 21 21 18 18 18 19 19 19 22 22 31 31 16 16 31 31 22 22 20 20 36 36 37 37 1 1 1 7 7 7 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 7 7 9 9 8 8 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 16 16 16 16 22 22 22 22 20 20 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 7 13 23 14 17 26 12 14 24 13 15 25 15 27 28 1 13 23 1 13 23 9 19 9 19 5 8 5 8 5 7 5 7 16 20 16 20 32 33 34 32 33 34 7 19 7 19 10 11 10 11 6 19 9 11 9 10 9 10 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 8 20 8 20 6 10 6 142.2791 20.6141 -97.7862 4.0767 128.8266 -112.4546 -62.1506 -174.0401 62.6893 -36.9701 -149.6857 86.3525 76.6359 -164.2731 -46.2536 25.8446 142.1991 -93.8526 -165.1677 -48.8133 75.1351 -9.0453 171.8213 -179.3322 1.5344 7.2507 -172.3386 178.0413 -1.548 -178.5672 1.0062 0.6332 -179.7935 -0.1 -179.4045 -179.2736 1.4219 178.1662 58.0567 -61.8496 -2.7671 -122.8767 117.2171 -179.7768 -0.7485 -3.9865 175.0418 1.0734 -179.1755 -174.3425 5.4086 178.881 -1.4875 0.1117 -179.6315 -179.835 -0.0713 5.7577 -174.4786 -153.284 -36.6381 79.9228 89.4414 -153.9127 -37.3518 -34.7862 81.8597 -161.5794 41.6095 158.5121 -81.0932 -78.5217 38.381 158.7756 166.1126 -76.9847 43.4099 89.2114 -31.0007 -156.6228 -27.0584 -147.2706 87.1073 -147.4417 92.3461 -33.2759 64.3419 -52.4365 -171.4742 -177.1882 66.0334 -53.0043 -51.8417 -168.6201 72.3422 -0.8894 178.5076 179.916 -0.687 0.6026 -179.0224 -178.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.14759999999984 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.153063 0.000000 3.352274 2.506330 0.000000 3.261463 5.498708 3.978297 0.000000 4.321766 3.762597 5.294256 7.159872 0.000000 6.409393 8.255294 9.043509 8.333196 5.470610 0.000000 2.342916 3.605386 4.654544 5.273137 2.365428 4.672884 0.000000 4.576342 5.493968 6.624335 7.182953 2.376639 3.094060 2.290625 0.000000 2.728649 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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0.91015 1.22214 1.03592 1.21210 0.45730 0.25962 0.44518 1.13227 0.85953 0.94049 0.90068 1.02633 1.31583 1.12637 0.29539 0.50709 0.33192 1.13229 0.85956 0.94339 0.88965 1.32479 1.09511 1.04448 0.52257 0.36943 0.25262 1.13239 0.85931 0.96561 0.83356 1.23256 1.08459 1.11263 0.38373 0.24203 0.39717 1.13241 0.85926 0.96885 0.83902 1.08941 1.29697 1.03412 0.22525 0.41648 0.35336 1.15921 0.83093 0.81745 0.75645 0.97509 0.95491 1.14578 0.14798 0.13002 0.40331 1.15915 0.83107 0.81850 0.73011 0.97240 0.96567 1.15326 0.09648 0.08348 0.39617 1.15910 0.83118 0.82214 0.74433 1.00743 0.95503 1.16235 0.19025 0.11394 0.44575 1.15966 0.83045 0.87826 0.70776 1.00494 1.03384 0.92204 0.06772 0.15983 0.28050 1.15918 0.83121 0.83039 0.75325 1.04438 0.94583 1.13560 0.25234 0.19791 0.43832 1.17452 0.81395 0.75621 0.56267 0.77271 0.77500 0.96889 0.02781 0.01230 0.19277 1.17439 0.81402 0.74470 0.60062 0.83463 0.90400 0.83041 0.06835 0.19509 0.05475 1.17439 0.81408 0.74197 0.54476 0.74083 0.87633 0.95559 0.03949 0.03455 0.25383 1.17449 0.81389 0.75336 0.54946 0.85770 0.92942 0.76163 0.08959 0.04693 0.05490 1.17424 0.81418 0.75936 0.21941 0.90185 0.81860 0.87188 -0.01832 -0.08196 0.17489 1.17436 0.81420 0.74601 0.63317 0.93495 0.74902 0.92503 0.16702 0.06429 0.20871 1.17436 0.81431 0.78140 0.13008 0.84785 0.85818 0.82820 0.13394 0.08004 0.16425 1.17419 0.81408 0.74506 0.39544 0.92258 0.81225 0.89819 -0.00216 -0.00787 0.21527 1.17442 0.81403 0.78865 0.20412 0.88772 0.86812 0.78534 0.10381 0.18129 0.16337 1.17422 0.81440 0.73258 0.72132 0.82986 0.91252 0.95403 0.12580 0.16164 0.20853 1.17446 0.81442 0.78120 0.21189 0.86242 0.83462 0.81698 0.17092 0.02583 0.18485 0.50694 0.19592 0.50190 0.18389 0.51392 0.22892 0.51335 0.22395 0.50937 0.24829 0.50851 0.24407 0.48033 0.13479 0.46490 0.16170 0.47129 0.15227 0.49625 0.20982 0.50853 0.25141 0.51025 0.25102 0.49330 0.16397 0.48780 0.17437 0.50086 0.20002 6.0895 0.3624 1.4835 6.2781 -153.7772 -119.3476 -121.3579 -2.9827 -5.7330 -4.4852 -22.2830 12.1466 10.1364 -2.9827 -5.7330 -4.4852 106.1524 -6.6987 25.9893 -13.6067 88.0393 31.2554 0.1314 -7.1552 46.3066 34.3765 -6281.3839 -2571.3971 -388.5824 -424.9327 48.5791 181.4011 -27.5549 13.3573 106.9698 -1316.5417 -971.9384 -473.2321 87.0446 -36.7622 -114.6628 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 0 298.14759999999984 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671112 0.000000 3.147793 2.676626 0.000000 2.952781 6.047190 4.241309 0.000000 4.360038 2.692260 5.018860 7.282257 0.000000 6.459731 7.736858 9.065036 8.734702 5.534430 0.000000 2.361794 3.310973 4.408014 5.277019 2.411027 4.680986 0.000000 4.569444 4.731758 6.475959 7.403365 2.406156 3.129433 2.249384 0.000000 2.727736 5.573086 5.766530 4.598788 4.833255 4.163587 2.498500 3.580898 0.000000 5.113156 7.447927 8.084034 6.847422 5.927290 2.363993 4.138355 3.808249 2.420738 0.000000 4.678981 7.901680 7.747732 5.376904 7.130558 4.706724 4.855202 5.506586 2.365442 2.342858 0.000000 1.466802 2.511812 2.962994 4.335247 2.989001 6.102760 1.467953 3.657914 3.150265 5.263489 5.430506 0.000000 2.407365 1.442476 2.449094 4.841192 2.976435 7.114789 2.532879 4.380380 4.474503 6.507423 6.736850 1.554896 0.000000 2.428789 2.435183 1.459845 3.884319 4.506447 8.297452 3.707535 5.781395 5.057327 7.334380 7.079864 2.394298 1.547710 0.000000 1.509146 3.682300 2.457750 2.478223 5.136575 7.826247 3.586280 5.784011 4.124613 6.489522 5.860268 2.417414 2.425262 1.541781 0.000000 2.819348 4.695212 5.491092 5.366088 3.525371 3.661600 1.392835 2.252319 1.382077 2.758885 3.606049 2.565388 3.793533 4.758400 4.230235 0.000000 2.470207 4.831449 2.802160 1.471164 6.449179 8.845817 4.783453 7.020130 4.840958 7.239955 6.168246 3.557462 3.774565 2.602299 1.530858 5.249577 0.000000 3.720574 3.342153 5.182935 6.665074 1.278280 4.449232 1.430186 1.391595 3.644222 4.654825 5.892736 2.549179 3.082033 4.540456 4.774715 2.293076 6.057702 0.000000 4.173230 5.414997 6.650216 6.735799 3.549498 2.418183 2.264405 1.420675 2.428874 2.419060 4.119156 3.688343 4.734146 5.908667 5.535529 1.387860 6.623672 2.303234 0.000000 5.247512 6.872440 7.963795 7.469265 4.958960 1.271506 3.657301 2.638604 2.892314 1.424567 3.673003 5.013369 6.123533 7.201879 6.635031 2.486757 7.602310 3.745195 1.465896 0.000000 6.017733 5.654423 7.697951 8.869550 3.013205 3.181650 3.674250 1.471595 4.952677 4.660099 6.659778 5.017614 5.550272 7.033232 7.176000 3.682686 8.451696 2.524424 2.581271 3.278468 0.000000 4.098830 6.914299 7.161309 5.558961 5.862571 3.576232 3.704507 4.132251 1.406326 1.331030 1.380570 4.535500 5.841691 6.443886 5.437486 2.360167 6.042402 4.601316 2.738941 2.417853 5.283453 0.000000 2.119432 2.623700 2.805223 4.642088 3.246482 6.522117 2.125100 4.072015 3.657875 5.709856 5.836804 1.109097 2.194675 2.811566 2.992226 3.122410 3.775107 2.970493 4.163071 5.461748 5.352718 4.989206 0.000000 2.814014 2.132764 3.405118 5.205980 2.990767 6.826594 2.638412 4.187334 4.503924 6.344506 6.717848 2.184994 1.109583 2.199466 2.811277 3.767772 4.313260 3.028716 4.563791 5.900596 5.283719 5.778207 3.085771 0.000000 3.353378 2.894573 2.121731 4.393146 5.096100 9.032565 4.551116 6.492788 5.911774 8.132249 7.876830 3.376508 2.211934 1.107538 2.206896 5.601837 3.150859 5.253800 6.689257 7.974175 7.668047 7.263829 3.878650 2.470682 0.000000 2.109287 4.253274 3.381105 2.682994 5.505993 7.841802 3.943868 5.981461 4.272275 6.495307 5.846207 3.072163 2.894885 2.182744 1.109495 4.440287 2.180057 5.085785 5.673727 6.679042 7.340976 5.472677 3.872272 2.853685 2.402067 0.000000 2.644994 4.789503 2.598825 2.062415 6.398509 8.889889 4.791975 7.018558 4.916457 7.309915 6.274195 3.505476 3.940355 2.905135 2.163886 5.287311 1.098352 6.038106 6.651458 7.650441 8.438486 6.125996 3.392079 4.695551 3.660981 3.079983 0.000000 3.432861 5.163825 2.884132 2.146808 7.101734 9.851660 5.664731 7.899499 5.900868 8.294010 7.212547 4.366693 4.239461 2.809036 2.170564 6.244495 1.109305 6.853272 7.598830 8.621603 9.298302 7.105963 4.574073 4.745722 3.008178 2.597391 1.792082 0.000000 4.037541 1.014063 3.604492 6.685803 1.768828 7.100768 3.023314 4.007051 5.470880 7.089007 7.835414 2.679407 1.975524 3.297043 4.353641 4.401294 5.580762 2.651824 4.885699 6.350052 4.778828 6.726625 2.793632 2.385347 3.790753 4.862528 5.510389 6.027388 0.000000 3.699333 2.075389 0.997977 5.189054 4.565191 9.089001 4.437496 6.305889 6.146226 8.349149 8.264732 3.105108 2.412398 1.980623 3.243654 5.659834 3.773912 4.952545 6.682515 8.066771 7.404889 7.545528 2.815900 3.413745 2.525964 4.113230 3.505000 3.873457 2.992915 0.000000 2.033581 5.371028 5.123839 3.573125 5.151524 5.188423 2.741124 4.323242 1.028484 3.368222 2.652188 2.885031 4.166514 4.448538 3.329683 2.076643 3.880845 4.091205 3.337741 3.917581 5.758228 2.175977 3.390505 4.302580 5.304320 3.522535 3.996061 4.950435 5.457850 5.636532 0.000000 6.574497 6.649590 8.549623 9.303928 4.062991 2.336272 4.313388 2.086409 5.067017 4.231747 6.430151 5.740978 6.412055 7.841437 7.814137 3.969582 9.042129 3.391561 2.647322 2.807915 1.101197 5.097152 6.101641 6.104529 8.496578 7.917842 9.047384 9.943028 5.814048 8.330529 5.982632 0.000000 6.364465 5.614147 7.858870 9.227576 3.019124 3.912824 4.080567 2.120550 5.573772 5.402051 7.351681 5.336499 5.574176 7.089867 7.359661 4.278979 8.738169 2.831707 3.304352 4.043725 1.102993 5.982056 5.791340 5.143726 7.582898 7.422290 8.822760 9.500840 4.719703 7.523402 6.310499 1.808291 0.000000 6.446387 5.713663 7.817746 9.340905 3.061003 3.875145 4.095682 2.122595 5.544291 5.345337 7.295377 5.304274 5.845900 7.340200 7.611776 4.260231 8.826188 2.858253 3.275471 4.000185 1.103314 5.932410 5.425809 5.749029 8.024991 7.912742 8.689415 9.664620 4.776047 7.419060 6.309450 1.806661 1.792905 0.000000 3.492957 6.477429 4.755091 0.990623 7.737199 9.100360 5.767105 7.840541 5.057988 7.211904 5.709332 4.892076 5.205921 4.196465 2.798962 5.833396 2.027223 7.126439 7.165456 7.855267 9.288295 5.945481 5.353354 5.398766 4.485378 2.616419 2.880460 2.343739 7.136601 5.713412 4.066454 9.702683 9.562498 9.843045 0.000000 5.689187 8.847220 8.762167 6.296532 7.908540 4.754161 5.718911 6.093853 3.276750 2.500361 1.017048 6.395849 7.700645 8.084623 6.864241 4.401281 7.154909 6.645675 4.674985 3.924010 7.109777 2.046258 6.790873 7.636574 8.867148 6.806473 7.260862 8.187807 8.729404 9.266996 3.660380 6.731754 7.823431 7.758847 6.582812 0.000000 4.376091 7.837358 7.343871 4.580225 7.412803 5.630712 5.039065 6.057643 2.592066 3.278927 1.016693 5.338886 6.624180 6.747991 5.418364 3.960179 5.507260 6.234511 4.738983 4.524241 7.317747 2.115781 5.700885 6.693526 7.538812 5.437227 5.611219 6.528648 7.898231 7.953264 2.470421 7.201583 7.986380 7.916103 4.927482 1.763137 0.000000 0.4057186 0.2121181 0.1423339 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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11496 LenP2D= 36657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.29D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.39251183066 -1150.41430398295 0.978207847708 -1151.31113329400 -0.896829311043 -1151.74689495160 -0.435761657609 -1151.77672304669 -0.029828095089 -1151.85786048727 -0.081137440574 -1151.86313953652 -0.005279049250 -1151.86451304952 -0.001373513002 -1151.86473871457 -0.000225665055 -1151.86475251021 -0.000013795639 -1151.86476249080 -0.000009980590 -1151.86476254765 -0.000000056852 -1151.86476268171 -0.000000134054 -1151.86476413851 -0.000001456806 -1151.86476431398 -0.000000175464 -1151.86476432102 -0.000000007044 -1151.86476432127 -0.000000000246 -1151.86476432134 -0.000000000070 -1151.86476432141 -0.000000000074 -1151.86476432 19 1.147513931125e+03 -6.608102337471e+03 2.353297978398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39579544e+00 1.42582687e-01 5.83646004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 7 7 7 7 7 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 0.001120994 -0.006466519 0.015016456 0.014624490 0.020037242 0.015644523 0.030186821 0.005934399 0.002967723 -0.002846591 -0.030451929 -0.005006627 0.018901285 0.070760088 -0.006543906 -0.080918728 0.021426927 -0.026023892 -0.019587551 -0.007305166 -0.003119707 0.000354746 -0.007865634 0.009528482 -0.015388235 -0.005046770 -0.006076438 0.005381957 -0.007863881 0.000607792 -0.008507072 0.009300738 0.004213972 -0.018058470 0.007132178 0.000408943 -0.013898251 0.003023082 -0.000196704 -0.008132138 -0.008221162 -0.015452665 -0.000928825 -0.002270378 -0.003016800 0.001837458 0.003868399 0.003708272 0.007713404 0.001203481 0.001972200 -0.011640283 -0.062585606 0.003044476 0.003484922 -0.006503001 -0.000504266 0.079281110 -0.017277500 0.025180979 -0.005327545 0.003135428 -0.007625371 0.009920337 0.003480642 0.000826256 -0.000597706 0.005615952 -0.010089954 0.000339486 -0.009901856 0.004422364 -0.005171296 -0.001672153 0.006869921 0.006751549 0.000111920 -0.002040476 -0.000749591 0.008235572 -0.004779780 -0.002780595 0.004074985 0.002078887 0.001944970 -0.000096422 0.002937841 -0.006037795 0.001651293 -0.005409304 -0.002385513 0.002920850 -0.000994060 0.008122649 0.001513098 0.003241688 0.001217561 -0.000220531 0.001759074 0.001275621 0.000293998 0.000959084 0.001929084 -0.000968457 -0.006975873 -0.002832187 0.002527135 -0.005171188 0.011399929 -0.001530442 0.003638080 0.080918728 0.016665304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.90686850433 -1151.90689222992 -0.000023725588 -1151.90689209116 0.000000138766 -1151.90689239328 -0.000000302122 -1151.90689246488 -0.000000071605 -1151.90689247896 -0.000000014080 -1151.90689247984 -0.000000000875 -1151.90689248005 -0.000000000208 -1151.90689248004 0.000000000003 -1151.90689248 9 1.146931133298e+03 -6.587522034752e+03 2.343056172737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.811381 -18.782972 -18.776351 -18.774671 -18.763109 -18.721335 -14.086335 -14.075198 -14.072500 -14.038147 -13.988511 -10.047354 -10.038461 -10.027286 -10.011457 -9.998485 -9.989941 -9.986935 -9.986559 -9.966338 -9.955838 -9.931736 -1.012644 -0.988800 -0.963306 -0.955054 -0.947566 -0.936150 -0.925530 -0.922584 -0.874947 -0.853108 -0.815876 -0.744056 -0.736493 -0.705888 -0.676737 -0.647030 -0.615260 -0.606589 -0.588961 -0.571921 -0.561860 -0.538262 -0.528412 -0.515668 -0.504639 -0.491640 -0.478974 -0.472095 -0.466404 -0.461194 -0.456060 -0.436448 -0.430522 -0.424322 -0.418176 -0.412172 -0.400499 -0.393087 -0.390658 -0.369164 -0.364888 -0.361459 -0.346109 -0.340485 -0.336984 -0.330733 -0.318256 -0.309978 -0.292836 -0.272338 -0.269666 -0.259105 -0.253404 -0.246428 -0.240709 -0.235160 -0.223820 -0.216728 -0.191853 -0.185953 -0.054163 -0.035484 -0.018779 -0.005779 0.019849 0.026690 0.035149 0.038364 0.062984 0.071300 0.077809 0.082812 0.089125 0.089601 0.099286 0.104991 0.107451 0.111915 0.117997 0.128315 0.137820 0.139517 0.142731 0.150364 0.157138 0.161021 0.166293 0.173795 0.180479 0.182363 0.192697 0.197006 0.203474 0.207343 0.214727 0.223074 0.227152 0.236756 0.238377 0.249005 0.255750 0.266212 0.273515 0.281480 0.285454 0.294755 0.300231 0.304048 0.321034 0.327854 0.333978 0.335753 0.339114 0.348671 0.355604 0.356839 0.361102 0.368954 0.376193 0.389942 0.395159 0.397246 0.405745 0.414248 0.419669 0.429390 0.431943 0.450559 0.471544 0.479668 0.487844 0.494316 0.496601 0.523374 0.531898 0.533723 0.545158 0.548569 0.553066 0.608002 0.617361 0.631270 0.634949 0.651403 0.661012 0.669147 0.688571 0.712271 0.716981 0.733928 0.747687 0.758129 0.771596 0.782755 0.793812 0.805664 0.814982 0.817196 0.824250 0.827993 0.840882 0.857585 0.868585 0.883601 0.892081 0.905641 0.917024 0.921650 0.935325 0.950395 0.955549 0.966630 0.983467 0.996626 0.998806 1.013575 1.023852 1.039768 1.046453 1.066850 1.071882 1.080956 1.099810 1.106930 1.122704 1.145660 1.146599 1.163453 1.181300 1.205287 1.239904 1.254908 1.265480 1.305633 1.321399 1.386090 1.421473 1.449064 1.455165 1.534414 1.616609 1.663779 1.708056 1.740297 1.765853 1.810107 22.301522 22.390961 22.409172 22.446988 22.491299 22.534765 22.544932 22.573248 22.581926 22.612041 22.694070 31.425761 31.462552 31.470689 31.530244 31.540962 41.457792 41.506383 41.521574 41.528464 41.559658 41.588102 29.117056 29.119121 29.118052 29.117615 29.118004 29.117548 22.043723 22.044082 22.045253 22.046202 22.045538 15.957871 15.959502 15.959169 15.953773 15.957607 15.958401 15.957890 15.957850 15.958784 15.952660 15.957064 2.026205 2.254781 2.320329 2.211585 2.544452 2.603182 2.401174 2.431769 2.108183 2.056087 2.085431 1.717469 1.916633 1.898294 1.677848 1.707613 1.771078 1.865220 1.682116 1.630670 1.638774 1.660303 1.405441 1.699735 1.438654 1.498964 1.661156 1.656962 1.648039 1.653489 1.384178 1.487202 1.694243 1.584098 1.802688 1.245676 1.576015 1.589534 2.032445 1.331746 1.434492 1.516261 2.188707 1.463780 2.230895 1.587053 2.279362 2.094661 2.049871 1.833053 2.064963 2.131752 2.412955 2.268400 2.283827 2.246591 2.037280 1.930230 2.362451 1.986758 2.165885 1.962655 2.216687 2.118368 1.560154 1.865075 1.950204 1.782018 1.461740 1.942026 1.849113 1.632204 1.906628 1.844732 1.896310 1.698430 1.744296 1.575422 2.074690 2.002543 1.827598 1.806100 1.909178 2.028121 1.668917 2.166504 1.774089 0.978337 1.661838 2.060392 1.850792 1.803808 1.468233 1.664427 1.815537 1.648412 1.983586 1.387229 2.151077 1.678985 1.699290 1.470591 1.667468 1.966895 1.788353 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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|36 H 1S|2S|37 H 1S|2S 1.13237 0.85936 0.93918 0.93498 1.07516 1.05303 1.28469 0.33789 0.30555 0.41551 1.13228 0.85953 0.93683 0.91207 1.15332 1.01214 1.29228 0.39021 0.28288 0.49211 1.13232 0.85949 0.94091 0.92644 1.25867 1.09748 1.08989 0.47762 0.32980 0.35082 1.13237 0.85948 0.94804 0.90896 1.30435 1.02526 1.10132 0.51231 0.31521 0.32818 1.13244 0.85931 0.95957 0.87434 1.21919 1.05323 1.12777 0.41069 0.26573 0.43439 1.13252 0.85918 0.97218 0.86804 1.06297 1.28219 1.02668 0.25070 0.42617 0.38568 1.15914 0.83101 0.82006 0.72104 0.97010 0.96384 1.17181 0.09887 0.10352 0.42713 1.15915 0.83106 0.81973 0.72836 0.96931 0.96871 1.15334 0.08176 0.07331 0.41317 1.15905 0.83121 0.82345 0.72428 1.01079 0.95991 1.17841 0.17860 0.10756 0.44999 1.15965 0.83046 0.87754 0.71166 1.01258 1.01287 0.93497 0.06735 0.12214 0.32014 1.15904 0.83139 0.81847 0.73003 1.00053 0.94997 1.21032 0.19491 0.19124 0.53383 1.17448 0.81400 0.75278 0.55944 0.77661 0.76398 0.98095 0.03115 0.01639 0.15767 1.17440 0.81405 0.74000 0.56228 0.89090 0.76307 0.90943 0.09972 0.04280 0.20790 1.17441 0.81401 0.73851 0.60057 0.86617 0.87721 0.81465 0.13564 0.05467 0.07978 1.17452 0.81395 0.75151 0.54529 0.72201 0.91429 0.89445 0.04057 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H H H H H H H H -0.337706 -0.463655 -0.463429 -0.435484 -0.336668 -0.266305 -0.266522 -0.197911 -0.423240 -0.049361 -0.619722 -0.027458 -0.204545 -0.155629 -0.026273 0.362861 -0.368918 0.240096 0.038760 0.032273 -0.628888 0.157167 0.272537 0.244789 0.249404 0.227208 0.266116 0.212652 0.399095 0.385710 0.386321 0.297496 0.242089 0.243358 0.337491 0.354080 0.322212 0.00000 2.48399121e+00 -1.19900156e+00 -7.85401622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3137 -3.0476 -1.9963 7.2894 -158.8477 -118.5684 -122.7660 -12.8152 -12.5293 3.7552 -25.4536 14.8256 10.6280 -12.8152 -12.5293 3.7552 174.3235 -93.6438 22.7235 -43.8702 45.9611 -32.4377 13.0063 11.4187 8.4498 30.9013 -6781.1316 -2642.3661 -235.3403 -437.3704 -150.1027 23.2446 104.2479 52.6903 86.4116 -1406.7528 -954.7181 -527.0320 111.7978 -52.5295 -54.8086 0 -1151.9068925 7.702E-9 3.652E-5 -18.924143,11.0224621,7.9016809,-9.5277732,-9.315244,2.7919179 C01 [X(C11H15N5O6)] 2.4839912 -1.1990016 -0.7854016 @ 0.000039657 0.000033445 0.000018411 -0.000135161 0.000066315 0.000020664 -0.000005248 -0.000072160 0.000002369 0.000030533 0.000040476 0.000019734 0.000051185 0.000019112 -0.000026029 0.000036461 -0.000010636 0.000011915 0.000028188 0.000025341 -0.000004908 -0.000024505 -0.000003681 -0.000001814 0.000033648 -0.000010432 -0.000066889 0.000035770 -0.000013929 -0.000012227 0.000008808 -0.000005207 -0.000063987 -0.000011895 -0.000020893 -0.000061402 -0.000017155 0.000009939 -0.000024232 0.000035093 -0.000022994 0.000048093 -0.000032564 0.000017338 -0.000048855 -0.000006170 -0.000031086 0.000021802 -0.000009869 -0.000079433 -0.000014959 -0.000039760 -0.000064695 0.000140003 0.000028356 0.000009808 -0.000058598 -0.000030363 0.000008818 -0.000005658 0.000005627 -0.000010514 -0.000025670 -0.000054747 0.000020905 0.000089541 0.000002013 0.000001616 0.000017476 0.000007294 0.000041267 -0.000006449 -0.000032074 0.000007350 -0.000000969 -0.000010589 0.000008894 0.000014051 0.000014912 -0.000012670 -0.000000147 0.000000856 0.000013381 0.000010492 0.000115131 -0.000068510 -0.000023930 -0.000036725 0.000062780 0.000008139 -0.000012085 0.000025959 0.000009903 -0.000000472 -0.000002497 0.000007191 -0.000011683 -0.000004212 -0.000002178 0.000014504 0.000004023 0.000000579 -0.000008793 0.000004449 0.000003803 0.000016297 0.000008485 -0.000003284 -0.000024478 0.000003847 0.000008020 298.14759999999984 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278199 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H15N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.14759999999984 0 1 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13362.inp" -scrdir="/scratch/" chk=000278199-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 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 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| 0.000159 0.000050 0.033452 0.008460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.703300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.6279241413 250 588 250 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.14759999999984 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671112 0.000000 3.147794 2.676626 0.000000 2.952780 6.047190 4.241308 0.000000 4.360038 2.692260 5.018860 7.282257 0.000000 6.459731 7.736858 9.065036 8.734701 5.534430 0.000000 2.361795 3.310973 4.408015 5.277019 2.411026 4.680986 0.000000 4.569444 4.731758 6.475959 7.403365 2.406156 3.129433 2.249383 0.000000 2.727736 5.573085 5.766530 4.598788 4.833254 4.163586 2.498500 3.580898 0.000000 5.113155 7.447926 8.084034 6.847421 5.927289 2.363993 4.138356 3.808249 2.420738 0.000000 4.678981 7.901680 7.747733 5.376904 7.130558 4.706723 4.855203 5.506586 2.365442 2.342858 0.000000 1.466802 2.511812 2.962994 4.335246 2.989001 6.102759 1.467953 3.657914 3.150265 5.263489 5.430507 0.000000 2.407365 1.442476 2.449095 4.841192 2.976434 7.114788 2.532878 4.380379 4.474503 6.507422 6.736851 1.554895 0.000000 2.428790 2.435184 1.459846 3.884319 4.506447 8.297451 3.707535 5.781395 5.057328 7.334380 7.079864 2.394298 1.547710 0.000000 1.509146 3.682300 2.457750 2.478223 5.136574 7.826246 3.586279 5.784011 4.124613 6.489522 5.860269 2.417414 2.425262 1.541780 0.000000 2.819348 4.695212 5.491092 5.366088 3.525370 3.661599 1.392836 2.252318 1.382077 2.758885 3.606049 2.565387 3.793533 4.758400 4.230235 0.000000 2.470206 4.831449 2.802160 1.471163 6.449179 8.845816 4.783453 7.020130 4.840958 7.239954 6.168247 3.557462 3.774565 2.602299 1.530859 5.249578 0.000000 3.720574 3.342153 5.182935 6.665073 1.278280 4.449231 1.430185 1.391595 3.644221 4.654825 5.892736 2.549179 3.082032 4.540456 4.774714 2.293076 6.057702 0.000000 4.173230 5.414996 6.650216 6.735798 3.549497 2.418183 2.264405 1.420674 2.428874 2.419060 4.119156 3.688343 4.734145 5.908667 5.535528 1.387860 6.623672 2.303233 0.000000 5.247512 6.872440 7.963795 7.469264 4.958959 1.271506 3.657301 2.638603 2.892313 1.424566 3.673003 5.013369 6.123532 7.201879 6.635030 2.486756 7.602310 3.745194 1.465897 0.000000 6.017733 5.654423 7.697951 8.869549 3.013205 3.181650 3.674250 1.471595 4.952677 4.660099 6.659778 5.017615 5.550271 7.033232 7.176000 3.682686 8.451696 2.524425 2.581271 3.278468 0.000000 4.098830 6.914299 7.161309 5.558960 5.862570 3.576231 3.704507 4.132250 1.406326 1.331030 1.380571 4.535499 5.841690 6.443886 5.437486 2.360167 6.042402 4.601315 2.738941 2.417853 5.283452 0.000000 2.119431 2.623700 2.805224 4.642087 3.246482 6.522116 2.125099 4.072015 3.657875 5.709855 5.836805 1.109096 2.194675 2.811566 2.992226 3.122410 3.775107 2.970493 4.163071 5.461747 5.352718 4.989205 0.000000 2.814014 2.132763 3.405118 5.205980 2.990767 6.826594 2.638411 4.187334 4.503924 6.344506 6.717848 2.184994 1.109583 2.199465 2.811276 3.767772 4.313259 3.028716 4.563791 5.900596 5.283720 5.778207 3.085770 0.000000 3.353378 2.894573 2.121730 4.393145 5.096100 9.032564 4.551115 6.492788 5.911774 8.132249 7.876830 3.376508 2.211934 1.107538 2.206895 5.601837 3.150859 5.253800 6.689256 7.974175 7.668046 7.263828 3.878650 2.470681 0.000000 2.109287 4.253274 3.381105 2.682994 5.505992 7.841801 3.943868 5.981461 4.272275 6.495307 5.846208 3.072163 2.894885 2.182744 1.109495 4.440287 2.180057 5.085784 5.673727 6.679041 7.340976 5.472677 3.872271 2.853684 2.402066 0.000000 2.644994 4.789502 2.598825 2.062415 6.398509 8.889888 4.791974 7.018557 4.916457 7.309914 6.274195 3.505475 3.940354 2.905135 2.163886 5.287311 1.098352 6.038106 6.651457 7.650440 8.438486 6.125996 3.392078 4.695550 3.660981 3.079984 0.000000 3.432861 5.163825 2.884132 2.146807 7.101734 9.851659 5.664731 7.899499 5.900868 8.294010 7.212547 4.366693 4.239462 2.809037 2.170564 6.244496 1.109305 6.853272 7.598829 8.621602 9.298302 7.105962 4.574073 4.745722 3.008179 2.597392 1.792082 0.000000 4.037541 1.014063 3.604492 6.685802 1.768828 7.100768 3.023313 4.007051 5.470880 7.089006 7.835415 2.679407 1.975523 3.297043 4.353641 4.401294 5.580762 2.651824 4.885698 6.350052 4.778828 6.726625 2.793632 2.385347 3.790753 4.862528 5.510388 6.027388 0.000000 3.699333 2.075389 0.997978 5.189054 4.565191 9.089000 4.437496 6.305889 6.146226 8.349149 8.264732 3.105108 2.412398 1.980624 3.243654 5.659834 3.773912 4.952545 6.682514 8.066770 7.404889 7.545528 2.815900 3.413744 2.525964 4.113230 3.504999 3.873457 2.992915 0.000000 2.033581 5.371028 5.123839 3.573125 5.151523 5.188422 2.741125 4.323241 1.028484 3.368221 2.652188 2.885031 4.166514 4.448538 3.329683 2.076643 3.880845 4.091205 3.337741 3.917580 5.758228 2.175976 3.390505 4.302580 5.304320 3.522536 3.996061 4.950435 5.457849 5.636532 0.000000 6.574498 6.649590 8.549624 9.303928 4.062991 2.336272 4.313388 2.086410 5.067018 4.231748 6.430151 5.740979 6.412055 7.841438 7.814138 3.969583 9.042129 3.391561 2.647323 2.807916 1.101197 5.097153 6.101642 6.104530 8.496578 7.917843 9.047384 9.943029 5.814047 8.330529 5.982633 0.000000 6.364465 5.614146 7.858870 9.227576 3.019123 3.912824 4.080566 2.120550 5.573772 5.402051 7.351681 5.336499 5.574175 7.089866 7.359661 4.278978 8.738169 2.831707 3.304352 4.043725 1.102992 5.982056 5.791339 5.143727 7.582898 7.422290 8.822759 9.500840 4.719703 7.523401 6.310499 1.808291 0.000000 6.446386 5.713663 7.817746 9.340904 3.061003 3.875144 4.095682 2.122595 5.544290 5.345337 7.295377 5.304274 5.845899 7.340200 7.611775 4.260230 8.826188 2.858253 3.275471 4.000184 1.103313 5.932409 5.425809 5.749029 8.024990 7.912741 8.689414 9.664620 4.776047 7.419059 6.309449 1.806661 1.792904 0.000000 3.492956 6.477429 4.755090 0.990623 7.737199 9.100359 5.767104 7.840540 5.057988 7.211903 5.709333 4.892075 5.205920 4.196464 2.798962 5.833396 2.027223 7.126438 7.165455 7.855266 9.288295 5.945480 5.353353 5.398765 4.485378 2.616419 2.880461 2.343739 7.136601 5.713411 4.066454 9.702683 9.562498 9.843044 0.000000 5.689187 8.847220 8.762167 6.296532 7.908539 4.754161 5.718912 6.093852 3.276749 2.500361 1.017048 6.395848 7.700644 8.084623 6.864241 4.401282 7.154909 6.645674 4.674985 3.924010 7.109777 2.046258 6.790872 7.636574 8.867147 6.806473 7.260861 8.187807 8.729404 9.266996 3.660380 6.731754 7.823431 7.758847 6.582812 0.000000 4.376091 7.837358 7.343872 4.580226 7.412803 5.630712 5.039065 6.057643 2.592066 3.278926 1.016693 5.338886 6.624180 6.747991 5.418364 3.960179 5.507260 6.234511 4.738983 4.524240 7.317747 2.115781 5.700885 6.693526 7.538812 5.437228 5.611219 6.528648 7.898230 7.953264 2.470420 7.201583 7.986380 7.916103 4.927482 1.763136 0.000000 C11H15N5O6 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 0 298.14759999999984 AuxInfo=1/0/N:21,17,15,19,14,13,16,20,12,22,18,11,9,10,8,7,4,3,2,6,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,20.1,21.1/rA:37OOOOO1O1NNNN2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s7;s2s12;s3s13;s1s14;s7s9;s4s15;s5s7s8;s8s16;s6s10s19;s8;s9s10s11;s12;s13;s14;s15;s17;s17;s2;s3;s9;s21;s21;s21;s4;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057186 0.2121181 0.1423339 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11496 LenP2D= 36657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.29D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.44004220372 -1150.38719002557 1.052852178153 -1151.35351024947 -0.966320223903 -1151.76734488340 -0.413834633925 -1151.84515964374 -0.077814760346 -1151.89818492753 -0.053025283783 -1151.90574788211 -0.007562954584 -1151.90684971609 -0.001101833976 -1151.90698923926 -0.000139523172 -1151.90700885307 -0.000019613806 -1151.90688736966 0.000121483409 -1151.90688795853 -0.000000588876 -1151.90688848557 -0.000000527036 -1151.90688934666 -0.000000861091 -1151.90688945075 -0.000000104093 -1151.90688945755 -0.000000006797 -1151.90688945779 -0.000000000238 -1151.90688945785 -0.000000000063 -1151.90688945789 -0.000000000041 -1151.90688946 19 1.146931192158e+03 -6.587522274216e+03 2.343056268459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.34D+02 1.48D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 3.19D+02 3.55D+00. 111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.23D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 9.86D-04 3.51D-03. 92 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.53D-07 3.12D-05. 17 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.46D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.43D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.620 0.384 210.608 -3.137 1.476 99.278 409.657 11.033 382.990 -18.124 1.359 167.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4790.300S 2018-03-25T18:35:14.000+02:00 -18.81137 -18.78296 -18.77635 -18.77467 -18.76311 -18.72134 -14.08634 -14.07520 -14.07250 -14.03814 -13.98851 -10.04736 -10.03846 -10.02729 -10.01146 -9.99849 -9.98994 -9.98693 -9.98656 -9.96634 -9.95583 -9.93174 -1.01265 -0.98880 -0.96330 -0.95506 -0.94756 -0.93615 -0.92553 -0.92259 -0.87495 -0.85311 -0.81588 -0.74406 -0.73649 -0.70589 -0.67674 -0.64703 -0.61526 -0.60659 -0.58896 -0.57192 -0.56186 -0.53826 -0.52841 -0.51567 -0.50464 -0.49164 -0.47897 -0.47209 -0.46640 -0.46119 -0.45606 -0.43645 -0.43052 -0.42432 -0.41818 -0.41217 -0.40050 -0.39309 -0.39066 -0.36916 -0.36489 -0.36146 -0.34611 -0.34049 -0.33699 -0.33073 -0.31825 -0.30997 -0.29283 -0.27234 -0.26966 -0.25910 -0.25340 -0.24642 -0.24070 -0.23516 -0.22382 -0.21673 -0.19186 -0.18595 -0.05417 -0.03549 -0.01878 -0.00577 0.01985 0.02669 0.03515 0.03836 0.06298 0.07130 0.07780 0.08281 0.08912 0.08960 0.09928 0.10499 0.10745 0.11192 0.11800 0.12831 0.13782 0.13952 0.14274 0.15037 0.15714 0.16102 0.16629 0.17377 0.18047 0.18236 0.19270 0.19701 0.20348 0.20733 0.21472 0.22309 0.22715 0.23672 0.23839 0.24903 0.25574 0.26620 0.27352 0.28149 0.28546 0.29475 0.30021 0.30404 0.32102 0.32786 0.33399 0.33575 0.33912 0.34867 0.35562 0.35683 0.36112 0.36896 0.37621 0.38994 0.39518 0.39724 0.40577 0.41424 0.41967 0.42941 0.43194 0.45055 0.47157 0.47966 0.48785 0.49433 0.49661 0.52337 0.53189 0.53373 0.54514 0.54856 0.55306 0.60799 0.61736 0.63127 0.63495 0.65139 0.66103 0.66915 0.68857 0.71227 0.71698 0.73394 0.74770 0.75812 0.77160 0.78274 0.79379 0.80567 0.81499 0.81719 0.82425 0.82798 0.84087 0.85758 0.86857 0.88360 0.89208 0.90564 0.91702 0.92165 0.93532 0.95039 0.95552 0.96663 0.98345 0.99663 0.99879 1.01357 1.02385 1.03977 1.04647 1.06684 1.07187 1.08097 1.09980 1.10693 1.12270 1.14566 1.14660 1.16343 1.18132 1.20529 1.23990 1.25492 1.26549 1.30563 1.32141 1.38609 1.42148 1.44906 1.45516 1.53440 1.61662 1.66379 1.70806 1.74027 1.76586 1.81011 22.30152 22.39096 22.40917 22.44698 22.49130 22.53476 22.54493 22.57324 22.58193 22.61204 22.69407 31.42576 31.46255 31.47069 31.53024 31.54096 41.45781 41.50638 41.52158 41.52847 41.55966 41.58810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N N N N 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 -0.337682 -0.463671 -0.463426 -0.435495 -0.336655 -0.266288 -0.266556 -0.197979 -0.423184 -0.049383 -0.619755 -0.027631 -0.204371 -0.155632 -0.026153 0.362765 -0.368981 0.240138 0.038863 0.032264 -0.628940 0.157235 0.272588 0.244738 0.249397 0.227160 0.266123 0.212666 0.399090 0.385715 0.386283 0.297513 0.242097 0.243371 0.337487 0.354075 0.322211 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 O O O O O O N N N N N C C C C C C C C C C C -0.337682 -0.064581 -0.077711 -0.098008 -0.336655 -0.266288 -0.266556 -0.197979 -0.036900 -0.049383 0.056531 0.244957 0.040367 0.093765 0.201007 0.362765 0.109809 0.240138 0.038863 0.032264 0.154041 0.157235 0.00000 2.43931284e+00 1.27608018e+00 8.03300519e-01 2.16620054e+02 3.83805784e-01 2.10607688e+02 -3.13706158e+00 1.47592291e+00 9.92779472e+01 -6.2420 -0.0013 -0.0007 -0.0006 1.5709 7.0451 30.4248 38.2637 54.5477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4048 38.2196 54.5436 64.4955 78.2593 99.1465 104.8901 127.0163 127.9276 160.2131 191.7678 205.5277 211.6740 227.2083 239.5296 254.4733 276.5809 290.2323 308.6638 317.7700 331.8857 337.5805 346.6789 368.9050 410.5246 437.5953 449.2219 466.4880 520.9576 526.6234 559.1592 570.7709 600.9787 618.1705 620.3839 667.5625 682.4124 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