Gaussian 09 GINC-KIMIK2070 CBGUSER 000253560 EM64L-G09RevD.01 12-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 352.21969999999976 0 1 AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23962.inp" -scrdir="/scratch/" chk=000253560.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 000253560 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 9 10 9 10 7 11 12 8 11 13 16 17 22 23 28 29 30 31 32 33 34 35 16 18 20 17 19 21 36 37 24 38 25 39 26 40 27 41 24 26 25 27 42 43 44 45 1.2212 1.2212 1.221 1.221 1.348 1.4963 1.489 1.348 1.4962 1.489 1.3099 1.3099 1.4757 1.4757 1.121 1.121 1.1019 1.1035 1.1045 1.1045 1.1019 1.1035 1.4745 1.41 1.4078 1.4745 1.41 1.4078 1.0969 1.0969 1.3917 1.0898 1.3917 1.0898 1.3923 1.0928 1.3923 1.0928 1.4048 1.4043 1.4048 1.4043 1.0958 1.0958 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 7 11 8 8 11 5 6 1 1 3 2 2 4 5 5 5 6 6 28 5 5 5 30 30 31 6 6 6 33 33 34 16 16 18 17 17 19 7 7 14 8 8 15 14 14 24 15 15 25 14 14 26 15 15 27 9 9 24 10 10 25 18 18 22 19 19 23 20 20 22 21 21 23 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 11 13 13 16 17 3 22 22 4 23 23 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 20 20 19 21 21 14 36 36 15 37 37 24 38 38 25 39 39 26 40 40 27 41 41 24 26 26 25 27 27 22 42 42 23 43 43 22 44 44 23 45 45 112.6975 121.7968 115.82 112.7 121.7978 115.8202 123.3005 123.3011 124.6227 117.6675 117.7097 124.6242 117.6667 117.709 116.5222 108.7618 107.0504 107.0552 108.7664 108.4682 113.4168 109.4688 110.1274 109.0542 107.3052 107.2679 110.1267 113.4171 109.4716 107.3059 107.2652 109.0536 118.4531 121.8485 119.6969 118.453 121.8488 119.6966 118.3593 126.3135 115.3271 118.3609 126.311 115.3279 120.3058 120.1653 119.5286 120.3065 120.1658 119.5276 120.3503 119.6436 120.0061 120.3503 119.6442 120.0055 119.4565 119.5217 121.0218 119.4559 119.5202 121.0239 119.3171 121.018 119.6649 119.3157 121.0169 119.6674 119.3073 120.9814 119.7113 119.3063 120.9812 119.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 7 12 12 12 7 7 7 11 11 11 11 13 8 8 8 13 13 13 8 8 8 11 11 11 5 5 6 6 1 1 3 3 2 2 4 4 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 9 9 26 26 9 9 24 24 10 10 27 27 10 10 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 11 11 11 11 11 11 13 13 13 13 13 13 16 16 17 17 22 22 22 22 23 23 23 23 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 16 16 6 28 29 6 28 29 30 31 32 30 31 32 17 17 5 28 29 5 28 29 33 34 35 33 34 35 14 36 15 37 24 26 24 26 25 27 25 27 7 36 7 36 24 38 24 38 26 40 26 40 8 37 8 37 25 39 25 39 27 41 27 41 22 42 22 42 23 43 23 43 22 44 22 44 23 45 23 45 18 42 18 42 20 44 20 44 19 43 19 43 21 45 21 45 162.0544 17.4898 -80.5063 40.5385 157.5465 66.3033 -172.6519 -55.6439 53.2105 -68.8246 173.4733 -90.3336 147.6314 29.9292 162.0547 17.484 -80.4989 157.5561 40.5431 66.3167 -55.6283 -172.6413 173.5173 53.2539 -68.7826 29.9662 -90.2972 147.6663 172.9192 -6.9434 172.9235 -6.9463 0.0755 -179.8796 -179.8263 0.2186 0.0751 -179.8799 -179.829 0.216 158.1396 -21.9828 -22.3128 157.5648 179.8525 -0.3117 0.2949 -179.8693 -179.7988 0.1429 -0.2567 179.6849 158.1864 -21.9297 -22.265 157.6189 179.8536 -0.31 0.295 -179.8686 -179.7998 0.1408 -0.2566 179.6839 -0.1068 179.9014 -179.9436 0.0646 -0.1069 179.9011 -179.9443 0.0637 0.0315 179.9566 -179.9099 0.0151 0.0313 179.9563 -179.909 0.016 179.9235 -0.0846 -0.1221 179.8699 -179.8858 0.1882 0.1598 -179.7662 179.9236 -0.0843 -0.1221 179.87 -179.8857 0.1884 0.16 -179.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 14040 LenP2D= 43192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.82D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00418 0.00443 0.00517 0.00689 0.00691 0.00692 0.00747 0.00873 0.01103 0.01621 0.01624 0.01725 0.01737 0.01760 0.01951 0.01991 0.01994 0.02051 0.02053 0.02061 0.02063 0.02093 0.02096 0.02103 0.02103 0.02128 0.02130 0.02131 0.02132 0.02250 0.02856 0.02961 0.04723 0.04883 0.06474 0.07067 0.07074 0.07318 0.07381 0.09365 0.09763 0.10014 0.13131 0.15300 0.15872 0.15956 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16027 0.16045 0.16049 0.16223 0.21337 0.21999 0.22001 0.22012 0.22065 0.22629 0.22976 0.23386 0.23970 0.24062 0.24570 0.24628 0.24830 0.24984 0.24998 0.25000 0.25008 0.25009 0.25023 0.25083 0.25217 0.26378 0.30495 0.31436 0.31702 0.32316 0.32802 0.33187 0.33192 0.33296 0.33325 0.33477 0.33494 0.33565 0.34020 0.34054 0.34148 0.34151 0.34153 0.34267 0.34493 0.34505 0.34569 0.34672 0.34833 0.34882 0.35143 0.35257 0.35815 0.40909 0.40938 0.41671 0.41711 0.44477 0.44482 0.44612 0.44762 0.45617 0.45689 0.46973 0.47773 0.53667 0.55836 0.64205 0.64626 0.75350 0.94842 0.94901 0.94956 RFO step: Lambda=-2.53504888D-08. 1 2 0.00139867 0.00000050 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.44702 2.44712 2.44714 2.44712 2.57858 2.77842 2.78376 2.57859 2.77772 2.78364 2.51072 2.51097 2.78586 2.78586 2.08129 2.08105 2.09577 2.09227 2.07973 2.07973 2.09570 2.09244 2.76519 2.69639 2.70056 2.76480 2.69652 2.70065 2.08323 2.08313 2.65433 2.07202 2.65423 2.07204 2.64832 2.06674 2.64836 2.06668 2.67109 2.67782 2.67115 2.67789 2.06563 2.06557 2.06589 2.06591 2.00619 2.15977 2.10054 2.00777 2.16001 2.10084 2.10917 2.10729 2.16023 2.06200 2.06095 2.16017 2.06195 2.06107 1.99391 1.85177 1.91812 1.91877 1.85204 1.93026 1.94627 1.93560 1.89482 1.89252 1.88988 1.90386 1.89474 1.94567 1.93589 1.88976 1.90452 1.89239 2.08028 2.13252 2.07038 2.07956 2.13313 2.07049 2.09409 2.14904 2.04004 2.09553 2.14772 2.03992 2.11416 2.08455 2.08447 2.11401 2.08466 2.08451 2.10905 2.06922 2.10491 2.10904 2.06899 2.10513 2.08037 2.08080 2.12201 2.08020 2.08089 2.12210 2.07271 2.12819 2.08228 2.07279 2.12862 2.08178 2.07805 2.12724 2.07789 2.07793 2.12696 2.07829 3.03790 0.09158 -1.69166 0.42506 2.51238 1.26186 -2.90461 -0.81728 0.97422 -1.13683 3.05491 -1.96206 2.21007 0.11863 3.04455 0.08552 -1.71326 2.49065 0.40283 1.25249 -0.82678 -2.91461 3.05723 0.97711 -1.13357 0.10746 -1.97267 2.19984 3.12373 -0.01355 3.11964 -0.01509 0.00096 -3.13971 -3.13959 0.00291 0.00094 -3.13936 -3.14002 0.00287 3.12118 -0.02445 -0.01943 3.11812 -3.13690 0.00419 0.00374 -3.13835 3.13643 -0.00977 -0.00418 3.13280 3.11757 -0.03047 -0.02588 3.10927 -3.14021 0.00133 0.00317 -3.13847 3.14027 -0.00753 -0.00317 3.13221 -0.00025 3.14124 -3.14134 0.00015 -0.00069 3.14101 3.14095 -0.00054 0.00113 3.14100 -3.13577 0.00410 0.00071 3.13986 -3.13455 0.00460 3.13958 -0.00191 -0.00295 3.13874 -3.14001 0.00326 0.00252 -3.13740 3.14103 -0.00066 -0.00189 3.13960 -3.14104 0.00293 0.00188 -3.13734 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00007 0.00000 0.00002 0.00005 0.00007 0.00005 0.00015 0.00009 0.00019 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00007 0.00001 -0.00001 0.00003 -0.00013 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00005 0.00007 -0.00008 0.00001 0.00002 0.00001 0.00000 0.00001 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0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 2.44700 2.44710 2.44712 2.44710 2.57855 2.77840 2.78375 2.57859 2.77769 2.78360 2.51070 2.51096 2.78587 2.78587 2.08131 2.08103 2.09578 2.09228 2.07972 2.07974 2.09569 2.09245 2.76522 2.69638 2.70056 2.76482 2.69653 2.70065 2.08324 2.08313 2.65434 2.07202 2.65423 2.07203 2.64832 2.06674 2.64836 2.06668 2.67109 2.67783 2.67115 2.67789 2.06563 2.06557 2.06588 2.06591 2.00620 2.15972 2.10061 2.00778 2.15999 2.10087 2.10904 2.10727 2.16019 2.06202 2.06098 2.16018 2.06194 2.06106 1.99389 1.85185 1.91807 1.91884 1.85196 1.93027 1.94629 1.93561 1.89482 1.89252 1.88985 1.90384 1.89474 1.94568 1.93587 1.88971 1.90455 1.89241 2.08027 2.13253 2.07038 2.07957 2.13312 2.07050 2.09410 2.14903 2.04005 2.09552 2.14772 2.03992 2.11416 2.08455 2.08448 2.11401 2.08467 2.08451 2.10905 2.06922 2.10491 2.10904 2.06899 2.10514 2.08038 2.08081 2.12199 2.08021 2.08088 2.12209 2.07273 2.12819 2.08227 2.07279 2.12863 2.08176 2.07806 2.12725 2.07787 2.07794 2.12697 2.07828 3.03753 0.09103 -1.69233 0.42451 2.51186 1.26135 -2.90500 -0.81764 0.97406 -1.13701 3.05474 -1.96240 2.20971 0.11827 3.04508 0.08587 -1.71316 2.49062 0.40280 1.25276 -0.82664 -2.91447 3.05739 0.97732 -1.13339 0.10743 -1.97264 2.19984 3.12324 -0.01365 3.11971 -0.01486 0.00095 -3.13971 -3.13961 0.00291 0.00092 -3.13937 -3.14007 0.00284 3.12149 -0.02452 -0.01916 3.11802 -3.13691 0.00414 0.00377 -3.13836 3.13645 -0.00972 -0.00420 3.13281 3.11773 -0.03047 -0.02576 3.10922 -3.14024 0.00131 0.00319 -3.13845 3.14028 -0.00750 -0.00320 3.13220 -0.00028 3.14122 -3.14133 0.00017 -0.00069 3.14100 3.14095 -0.00055 0.00114 3.14101 -3.13578 0.00410 0.00074 3.13988 -3.13454 0.00461 3.13962 -0.00188 -0.00293 3.13876 -3.14004 0.00322 0.00250 -3.13742 3.14104 -0.00064 -0.00189 3.13961 -3.14107 0.00290 0.00187 -3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004713 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.095772e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 9 10 9 10 7 11 12 8 11 13 16 17 22 23 28 29 30 31 32 33 34 35 16 18 20 17 19 21 36 37 24 38 25 39 26 40 27 41 24 26 25 27 42 43 44 45 1.2949 1.295 1.295 1.295 1.3645 1.4703 1.4731 1.3645 1.4699 1.473 1.3286 1.3287 1.4742 1.4742 1.1014 1.1012 1.109 1.1072 1.1005 1.1005 1.109 1.1073 1.4633 1.4269 1.4291 1.4631 1.4269 1.4291 1.1024 1.1023 1.4046 1.0965 1.4046 1.0965 1.4014 1.0937 1.4015 1.0936 1.4135 1.417 1.4135 1.4171 1.0931 1.0931 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 7 11 8 8 11 5 6 1 1 3 2 2 4 5 5 5 6 6 28 5 5 5 30 30 31 6 6 6 33 33 34 16 16 18 17 17 19 7 7 14 8 8 15 14 14 24 15 15 25 14 14 26 15 15 27 9 9 24 10 10 25 18 18 22 19 19 23 20 20 22 21 21 23 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 11 13 13 16 17 3 22 22 4 23 23 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 20 20 19 21 21 14 36 36 15 37 37 24 38 38 25 39 39 26 40 40 27 41 41 24 26 26 25 27 27 22 42 42 23 43 43 22 44 44 23 45 45 114.9464 123.7457 120.3519 115.0368 123.7592 120.3692 120.8465 120.7386 123.772 118.144 118.084 123.7686 118.1408 118.0906 114.2428 106.0989 109.9003 109.9374 106.1139 110.596 111.5132 110.9017 108.5654 108.4333 108.2819 109.0829 108.5607 111.4789 110.9181 108.275 109.1207 108.4261 119.1914 122.1845 118.6241 119.1502 122.2191 118.6306 119.9826 123.1311 116.8859 120.0651 123.0551 116.8787 121.1325 119.4362 119.4313 121.1239 119.4425 119.4336 120.8395 118.5577 120.6023 120.8392 118.5446 120.6153 119.1966 119.2209 121.5824 119.1866 119.226 121.5874 118.7574 121.9365 119.3061 118.7619 121.9611 119.2771 119.0635 121.8821 119.0543 119.0567 121.866 119.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 7 12 12 12 7 7 7 11 11 11 11 13 8 8 8 13 13 13 8 8 8 11 11 11 5 5 6 6 1 1 3 3 2 2 4 4 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 9 9 26 26 9 9 24 24 10 10 27 27 10 10 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 11 11 11 11 11 11 13 13 13 13 13 13 16 16 17 17 22 22 22 22 23 23 23 23 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 16 16 6 28 29 6 28 29 30 31 32 30 31 32 17 17 5 28 29 5 28 29 33 34 35 33 34 35 14 36 15 37 24 26 24 26 25 27 25 27 7 36 7 36 24 38 24 38 26 40 26 40 8 37 8 37 25 39 25 39 27 41 27 41 22 42 22 42 23 43 23 43 22 44 22 44 23 45 23 45 18 42 18 42 20 44 20 44 19 43 19 43 21 45 21 174.0591 5.2472 -96.925 24.3539 143.9488 72.2993 -166.4218 -46.8269 55.8187 -65.1356 175.0334 -112.4178 126.6279 6.7969 174.44 4.8997 -98.1625 142.7038 23.0802 71.7625 -47.3711 -166.9947 175.1666 55.9842 -64.9489 6.157 -113.0254 126.0415 178.9767 -0.7766 178.7425 -0.8644 0.0552 -179.8923 -179.8855 0.167 0.0538 -179.8719 -179.9099 0.1644 178.8306 -1.401 -1.1131 178.6553 -179.7314 0.2398 0.2144 -179.8145 179.7044 -0.5596 -0.2396 179.4964 178.6237 -1.7457 -1.4827 178.1479 -179.9209 0.0763 0.1817 -179.8211 179.9242 -0.4316 -0.1817 179.4625 -0.0142 179.9799 -179.9853 0.0087 -0.0397 179.9665 179.9631 -0.0307 0.0645 179.9658 -179.6662 0.2351 0.0404 179.9005 -179.5964 0.2637 179.8845 -0.1097 -0.1692 179.8366 -179.9094 0.1865 0.1444 -179.7597 179.968 -0.038 -0.1081 179.8859 -179.9684 0.1677 0.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21969999999976 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AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.327552 0.000000 2.284302 18.094189 0.000000 18.129500 2.284302 17.945266 0.000000 8.717193 10.378613 8.427379 9.772888 0.000000 10.348352 8.717070 9.734071 8.429754 2.469231 0.000000 7.410705 11.552404 7.062985 11.065117 1.364527 3.278101 0.000000 11.534599 7.411971 11.033944 7.065522 3.290074 1.364531 4.367181 0.000000 1.294906 17.597959 1.294972 17.403784 7.892297 9.403269 6.546035 10.643743 0.000000 17.611839 1.294958 17.383652 1.294960 9.436733 7.893267 10.666625 6.547833 16.872810 0.000000 9.733019 9.737915 9.151717 9.160231 1.470276 1.469906 2.390812 2.391698 8.789260 8.795594 0.000000 9.287964 9.838849 9.323096 9.124339 1.473103 3.212241 2.503039 3.510255 8.625097 8.869047 2.553548 0.000000 9.781139 9.284118 9.055935 9.322493 3.207651 1.473036 3.486928 2.503141 8.807410 8.622805 2.553390 4.086338 0.000000 5.039370 13.608686 5.036646 13.225236 3.682798 5.533481 2.418575 6.644777 4.296624 12.787714 4.800967 4.330292 5.329013 0.000000 13.590279 5.039151 13.184467 5.036787 5.553613 3.682555 6.650773 2.419506 12.760916 4.296540 4.803530 5.369537 4.328032 8.796923 0.000000 6.465702 12.300926 6.476852 11.825056 2.342279 4.422611 1.328614 5.404891 5.759490 11.436000 3.634577 2.867360 4.503937 1.463278 7.540695 0.000000 12.268508 6.465074 11.774764 6.476968 4.434431 2.341145 5.401300 1.328747 11.397107 5.759186 3.634812 4.530643 2.865230 7.527276 1.463069 6.349625 0.000000 4.179875 14.482385 4.801165 14.108379 4.835025 6.776921 3.703061 7.798921 3.772101 13.683179 6.084179 5.169011 6.554023 1.426866 9.827886 2.492747 8.621567 0.000000 14.447284 4.179596 14.048245 4.801270 6.793585 4.833245 7.799166 3.703348 13.639192 3.772030 6.085124 6.591081 5.164101 9.818242 1.426939 8.628066 2.492103 10.797124 0.000000 4.805868 14.168544 4.178009 13.857320 4.252807 5.721472 2.889115 6.982503 3.774430 13.370693 5.026930 5.241847 5.324141 1.429076 9.220069 2.532018 7.852616 2.455995 10.221214 0.000000 14.180272 4.805848 13.844931 4.178283 5.752291 4.255105 7.003111 2.891462 13.372608 3.774470 5.033550 5.379701 5.242286 9.242342 1.429122 7.885364 2.532296 10.255776 2.456181 9.755718 0.000000 2.377176 16.212265 2.376489 15.963506 6.435239 8.027513 5.098758 9.242308 1.474214 15.458895 7.382418 7.151256 7.520339 2.822413 11.374442 4.285317 10.031140 2.425120 12.293791 2.429279 11.942825 0.000000 16.216442 2.377182 15.937220 2.376563 8.057733 6.435919 9.260810 5.100365 15.450935 1.474215 7.387838 7.577148 7.148936 11.393811 2.822326 10.063224 4.285011 12.328021 2.425159 11.935230 2.429247 14.043537 0.000000 2.776040 15.763556 3.652220 15.457278 6.110388 7.930081 4.882587 9.026844 2.490820 14.996282 7.265819 6.550988 7.556498 2.466029 11.071728 3.790439 9.815090 1.404613 11.997602 2.838175 11.565819 1.413478 13.624872 0.000000 15.741099 2.775805 15.406021 3.652210 7.952411 6.109343 9.034128 4.883339 14.963200 2.490722 7.268424 7.602367 6.546546 11.072862 2.465942 9.831797 3.789827 12.010894 1.404560 11.539940 2.838202 13.601735 1.413511 13.245156 0.000000 3.656201 15.470377 2.777211 15.223425 5.653671 7.039720 4.289566 8.323284 2.494180 14.706331 6.396917 6.604756 6.507809 2.461628 10.528806 3.811648 9.138994 2.831484 11.475208 1.401428 11.118281 1.417039 13.264666 2.470609 12.813374 0.000000 15.491575 3.656305 15.216265 2.777468 7.074159 5.655940 8.348552 4.291909 14.715716 2.494280 6.404349 6.569560 6.604681 10.558902 2.461684 9.179320 3.811780 11.520329 2.831711 11.123608 1.401450 13.279980 1.417079 12.849595 2.470732 12.489232 0.000000 9.362141 10.606669 8.560442 10.065041 2.067075 2.116064 2.406905 3.241550 8.329315 9.685239 1.101374 3.420744 2.759341 4.640713 5.641131 3.731747 4.398726 6.020564 6.872481 4.565917 5.935946 6.986387 8.269288 7.067987 8.096186 5.866497 7.309118 0.000000 10.613382 9.362569 10.070060 8.562909 2.115822 2.066859 3.245611 2.403728 9.691198 8.330446 1.101244 2.755432 3.421484 5.646648 4.639173 4.403596 3.728967 6.878860 6.018709 5.940478 4.566538 8.275187 6.986849 8.102737 7.067059 7.313945 5.867909 1.810825 0.000000 9.043095 9.741277 9.229179 9.221042 2.144345 3.528130 2.827465 3.790933 8.460956 8.867158 3.248315 1.109036 4.099561 4.257651 5.389236 2.877586 4.555653 4.924560 6.452440 5.288738 5.576881 7.006127 7.580448 6.302784 7.476113 6.588769 6.726652 4.105147 3.641011 0.000000 9.119523 10.615511 9.310637 9.735894 2.135334 4.223827 2.875197 4.522273 8.539108 9.595410 3.326116 1.107183 5.111803 4.317536 6.334782 2.922114 5.583931 4.983676 7.578541 5.354353 6.185397 7.080126 8.372726 6.369779 8.514505 6.661494 7.290866 4.042082 3.374738 1.797872 0.000000 10.376404 8.900663 10.346152 8.081021 2.100851 3.038229 3.376167 2.919925 9.688080 7.881195 2.579939 1.100545 4.178175 5.392977 4.568592 3.932728 3.936747 6.267855 5.850327 6.218719 4.395504 8.214263 6.619078 7.646832 6.765686 7.602279 5.544069 3.610633 2.415318 1.790785 1.798277 0.000000 8.835355 10.373130 8.009676 10.346868 3.024319 2.100736 2.885421 3.376236 7.813243 9.686689 2.579287 4.165806 1.100547 4.514942 5.391107 3.896121 3.930683 5.799414 6.263013 4.329973 6.220125 6.553632 8.212715 6.707984 7.642638 5.475153 7.603348 2.424437 3.612713 4.228701 5.068021 4.499437 0.000000 9.687184 9.041312 9.155254 9.232948 3.531226 2.143832 3.776453 2.828049 8.808923 8.461713 3.251666 4.105606 1.108997 5.355394 4.255989 4.536584 2.874845 6.421915 4.918384 5.527351 5.292397 7.527975 7.006226 7.435658 6.298480 6.669479 6.592423 3.650364 4.105156 3.822122 5.163823 4.246017 1.790677 0.000000 10.540818 9.109781 9.645884 9.301650 4.217562 2.135549 4.494779 2.874429 9.515517 8.529967 3.322898 5.113980 1.107273 6.285958 4.312563 5.553098 2.919822 7.533259 4.977406 6.116484 5.348814 8.300384 7.071959 8.457096 6.362047 7.212035 6.654379 3.370351 4.042550 5.160601 6.145101 5.084637 1.798774 1.797831 0.000000 6.843784 12.091881 7.178418 11.552262 2.642515 4.829991 2.140452 5.593907 6.316660 11.215064 4.090295 2.550988 5.061891 2.194404 7.550652 1.102397 6.499416 2.670782 8.625885 3.496004 7.795742 4.868127 9.901246 4.073461 9.744058 4.655330 9.009450 4.428605 4.705218 2.375573 2.385262 3.647885 4.641552 4.938549 6.157078 0.000000 12.036006 6.842419 11.477942 7.177865 4.834348 2.639266 5.579576 2.139766 11.152930 6.315700 4.087705 5.079433 2.545804 7.520444 2.194093 6.485717 1.102345 8.601467 2.669702 7.744595 3.495976 9.847608 4.867284 9.707210 4.072308 8.948271 4.655024 4.699624 4.424969 4.948847 6.176482 4.674480 3.642617 2.367592 2.382548 6.720347 0.000000 4.836582 14.230549 5.771910 13.805931 4.932070 6.984622 4.022264 7.861753 4.653396 13.424231 6.306388 4.944204 6.889180 2.185397 9.762779 2.698757 8.661980 1.096468 10.722831 3.450430 10.113605 3.420009 12.121608 2.165350 11.865495 3.927948 11.311306 6.420465 7.013212 4.594524 4.641604 6.031900 6.271007 6.653007 7.927955 2.406839 8.711507 0.000000 14.172181 4.836225 13.723819 5.771963 6.993701 4.928707 7.851824 4.021728 13.358146 4.653294 6.304781 6.915620 4.937211 9.736850 2.185537 8.654592 2.697966 10.704256 1.096474 10.062799 3.450638 12.066923 3.420061 11.831803 2.165333 11.247634 3.928180 7.006500 6.417576 6.671856 7.959968 6.313142 6.024481 4.583477 4.636256 8.720748 2.405555 10.687225 0.000000 5.781868 13.647493 4.847126 13.334257 3.848215 5.027272 2.562861 6.344308 4.663751 12.841540 4.337288 5.060925 4.634650 2.175473 8.636277 2.745423 7.239534 3.441407 9.660251 1.093672 9.181585 3.428765 11.391229 3.931681 10.994999 2.172704 10.570659 3.717134 5.262628 5.247350 5.305387 5.924087 3.588756 5.022655 5.338545 3.832844 7.136446 4.346614 9.509637 0.000000 13.673927 5.781985 13.338812 4.847670 5.062065 3.852027 6.371431 2.565648 12.858732 4.663954 4.345938 4.694204 5.063401 8.668320 2.175343 7.279745 2.745784 9.704247 3.441447 9.193725 1.093639 11.412491 3.428809 11.032273 3.931667 10.579403 2.172835 5.259075 3.718643 5.075111 5.412819 3.656818 5.927853 5.254182 5.300760 7.193842 3.832947 9.567732 4.346645 8.613536 0.000000 2.429797 16.491255 3.974375 16.189766 7.022065 8.892008 5.855021 9.937186 2.688445 15.738794 8.242713 7.315293 8.525008 3.466922 11.909517 4.680271 10.694703 2.189092 12.804519 3.930846 12.388687 2.169167 14.395688 1.093086 14.021938 3.450611 13.637686 8.102150 9.052688 6.993794 7.058437 8.414713 7.716430 8.327444 9.441432 4.776441 10.585970 2.521762 12.636124 5.024453 11.868331 0.000000 16.458332 2.428872 16.126722 3.973700 8.912289 7.020570 9.941188 5.855675 15.695169 2.687743 8.244604 8.568276 7.310047 11.904873 3.467000 10.707155 4.679809 12.811726 2.189271 12.355764 3.930825 14.363559 2.168853 14.014361 1.093051 13.592676 3.450476 9.045968 8.101076 8.365151 9.495816 7.771967 8.409428 6.987752 7.050797 10.618836 4.775479 12.664813 2.522134 11.824461 5.024394 14.770719 0.000000 3.974150 16.002122 2.427371 15.801584 6.319945 7.467555 4.978173 8.799224 2.688082 15.256609 6.869186 7.403865 6.846377 3.463699 11.017289 4.713744 9.591539 3.924202 11.940304 2.185755 11.653058 2.169738 13.798241 3.448352 13.304792 1.093220 13.042482 6.200412 7.790776 7.445882 7.519775 8.348116 5.766602 7.103372 7.415812 5.635414 9.344672 5.020650 11.667965 2.535637 11.126738 4.332514 14.067693 0.000000 16.042534 3.974733 15.812253 2.428151 7.506709 6.323038 8.832143 4.980689 15.284025 2.688635 6.878221 6.914332 7.404836 11.060349 3.463664 9.642535 4.713865 12.000404 3.924448 11.671498 2.185618 13.830163 2.170033 13.357674 3.448631 13.057457 1.093232 7.786314 6.202690 7.167448 7.504695 5.837962 8.350592 7.451768 7.512311 9.417381 5.635107 11.746632 5.020902 11.129573 2.535599 14.130483 4.332509 13.634598 0.000000 0.7258405 0.0391867 0.0387556 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= 263 264 267 268 270 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 13570 LenP2D= 41723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 260 261 262 266 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1285.52050424276 -1285.73752111988 -0.217016877114 -1286.03916006775 -0.301638947875 -1285.43693851235 0.602221555399 -1286.07103684263 -0.634098330282 -1286.12852451114 -0.057487668502 -1286.12947394195 -0.000949430813 -1286.13025684574 -0.000782903792 -1286.13028849901 -0.000031653264 -1286.13029463826 -0.000006139252 -1286.13023922700 0.000055411256 -1286.13024281582 -0.000003588814 -1286.13023881711 0.000003998705 -1286.13024420529 -0.000005388179 -1286.13024446593 -0.000000260644 -1286.13024446952 -0.000000003590 -1286.13024446971 -0.000000000187 -1286.13024446990 -0.000000000190 -1286.13024446987 0.000000000031 -1286.13024447 19 1.281675995645e+03 -7.339778473796e+03 2.602609826948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58853479e-03 7.91887158e-01 -6.05289151e-02 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032498457 -0.091099653 -0.010816771 -0.033359281 -0.088026766 0.024630317 0.044544880 0.073613254 0.045655792 -0.043848899 0.066208006 -0.056440754 -0.033208881 0.000141308 0.008049696 0.033279679 -0.001327786 -0.008180472 0.013727178 0.010132043 0.005264666 -0.013732235 0.009331162 -0.006773339 -0.063581366 0.014239235 -0.028987467 0.063707298 0.017868591 0.026498935 0.000084194 0.019574280 -0.001488511 0.000511675 0.007070165 -0.009807604 -0.000502911 0.008449110 0.008635924 -0.018297100 -0.000791726 -0.008348284 0.018361115 0.000349927 0.008437506 0.012865588 -0.008227435 0.002960789 -0.012964033 -0.008560585 -0.001640213 0.000492952 -0.002914375 -0.003387226 -0.000499050 -0.002280199 0.003752810 -0.001339656 0.009802027 0.004094867 0.001430796 0.009129212 -0.005580204 -0.007450277 0.000551931 -0.003568596 0.007458209 0.001044558 0.003409827 0.009356131 -0.012579141 0.000839628 -0.009466151 -0.012531840 0.001126705 0.008197697 0.008087021 0.007486087 -0.008170317 0.006797099 -0.008606675 -0.003287429 -0.010424434 -0.008148799 0.003181600 -0.009102335 0.009683697 0.001427373 -0.003622318 0.003770561 0.001824575 -0.001659198 -0.000579345 0.003028143 0.001160996 0.003432191 -0.002991355 0.000674385 -0.003459927 -0.001458133 -0.004204764 -0.003104567 -0.001804873 -0.001483329 0.000784847 -0.005477130 -0.000552163 -0.003512726 0.005487807 -0.000002565 0.003529690 -0.002565725 -0.002447237 -0.002082383 0.002554367 -0.002136649 0.002443038 -0.001563688 -0.000079080 -0.001117540 0.001571889 0.000071263 0.001099006 0.000468048 0.001691734 0.000927548 -0.000442926 0.001530465 -0.001160093 0.000266563 -0.001781441 -0.000720722 -0.000314799 -0.001682754 0.000998089 0.091099653 0.020176076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.16933389378 -1286.16934778829 -0.000013894516 -1286.16934711365 0.000000674640 -1286.16934786865 -0.000000754999 -1286.16934788409 -0.000000015438 -1286.16934792049 -0.000000036398 -1286.16934792484 -0.000000004350 -1286.16934792487 -0.000000000039 -1286.16934792497 -0.000000000095 -1286.16934792497 0.000000000001 -1286.16934792 10 1.280356262012e+03 -7.228752262830e+03 2.547989041476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792552 -18.792455 -18.792390 -18.792280 -14.203652 -14.203484 -14.089043 -14.088884 -14.068303 -14.068214 -10.001249 -9.973484 -9.973317 -9.963369 -9.963164 -9.957182 -9.956892 -9.952375 -9.952214 -9.939704 -9.939521 -9.938284 -9.938136 -9.936977 -9.936807 -9.932009 -9.931843 -1.100405 -1.100225 -0.982064 -0.961443 -0.944898 -0.944717 -0.833826 -0.821543 -0.812619 -0.791617 -0.747447 -0.743760 -0.708974 -0.708176 -0.707549 -0.692481 -0.674841 -0.645139 -0.616631 -0.583768 -0.583595 -0.568466 -0.549681 -0.536874 -0.528269 -0.511993 -0.502886 -0.498692 -0.493145 -0.486552 -0.476095 -0.461553 -0.461381 -0.455864 -0.451309 -0.443148 -0.440586 -0.432343 -0.423799 -0.420181 -0.418092 -0.415928 -0.411761 -0.404995 -0.403981 -0.400227 -0.390596 -0.381192 -0.374201 -0.371968 -0.361922 -0.359388 -0.344825 -0.342259 -0.330396 -0.330116 -0.278668 -0.275813 -0.263931 -0.263768 -0.262327 -0.260672 -0.255282 -0.255113 -0.250456 -0.250295 -0.231484 -0.231320 -0.216264 -0.203420 -0.136964 -0.134820 -0.086430 -0.082586 -0.064797 -0.064572 -0.011866 -0.010968 0.044087 0.045999 0.051973 0.059075 0.061223 0.061529 0.071704 0.078193 0.083184 0.083371 0.089517 0.098055 0.100891 0.102311 0.103889 0.109235 0.112749 0.126180 0.132763 0.138185 0.138848 0.140306 0.142637 0.151131 0.155004 0.158223 0.158880 0.169863 0.178511 0.179151 0.182500 0.184586 0.195486 0.197159 0.213968 0.219394 0.220647 0.226027 0.236625 0.240803 0.241993 0.248241 0.251324 0.253097 0.268717 0.275555 0.286410 0.287366 0.289465 0.301185 0.302807 0.303432 0.307105 0.311245 0.313962 0.316613 0.318236 0.324707 0.326532 0.334949 0.336387 0.337063 0.345793 0.349273 0.353108 0.356499 0.360073 0.362835 0.371027 0.374329 0.379230 0.382676 0.386865 0.391991 0.401250 0.410208 0.410443 0.413534 0.414946 0.415798 0.428484 0.440423 0.469302 0.470757 0.473175 0.476625 0.485823 0.490167 0.501059 0.506494 0.514542 0.529889 0.533965 0.536365 0.543359 0.548089 0.560570 0.565072 0.587564 0.591247 0.597957 0.599491 0.602431 0.614441 0.623868 0.636107 0.643031 0.659036 0.667859 0.673053 0.676507 0.678706 0.685047 0.688038 0.689115 0.693080 0.709620 0.737034 0.738035 0.738696 0.777200 0.818353 0.819467 0.835912 0.850112 0.856469 0.869720 0.873844 0.878033 0.884210 0.892755 0.893673 0.895110 0.918370 0.927791 0.938503 0.949871 0.960572 0.999246 1.011428 1.016903 1.027831 1.028609 1.035603 1.044152 1.059797 1.067191 1.079265 1.081406 1.091268 1.110360 1.139869 1.161082 1.161671 1.200450 1.204637 1.215675 1.226445 1.241746 1.245103 1.320425 1.336608 1.377323 1.381686 1.384360 1.418503 1.438602 1.440681 1.513708 1.544369 1.546316 1.581676 1.745016 1.745235 22.250666 22.253592 22.460742 22.494236 22.494678 22.507750 22.544736 22.547501 22.547918 22.575351 22.575887 22.657330 22.657978 22.699941 22.700562 22.750276 22.750525 31.349373 31.350054 31.373864 31.392629 31.498303 31.538215 41.455344 41.455522 41.559500 41.559655 29.116915 29.117088 29.116925 29.117081 22.046919 22.046920 22.047675 22.047713 22.046497 22.046521 15.957987 15.954769 15.954773 15.957207 15.957197 15.954020 15.954007 15.954623 15.954620 15.954278 15.954274 15.954252 15.954259 15.954581 15.954580 15.954390 15.954395 2.489329 2.489294 1.959521 2.053848 2.815530 2.815523 1.768362 1.593359 1.684359 1.889494 1.821244 1.825779 1.564378 1.631567 1.588379 1.653128 1.857390 1.927851 1.986774 1.473510 1.474542 1.880172 1.811414 1.554233 1.409825 1.326078 1.428732 1.453669 1.858176 2.122800 1.473504 1.693782 1.693741 1.670594 1.747299 1.936992 1.830609 1.196417 1.293876 1.527492 1.543567 1.603461 1.620112 1.307296 1.208936 1.364624 1.214223 1.210729 1.138858 1.133858 1.577724 1.600386 1.267184 1.319983 1.403461 1.404457 1.378608 1.374047 1.961160 1.961692 1.865971 1.896807 1.642313 1.641869 2.373590 2.373213 2.583001 2.582964 1.658531 1.708475 2.337901 2.378350 1.992602 1.985975 1.439129 1.448081 1.808769 1.814697 1.400228 1.695494 1.705283 1.971272 2.268564 1.553284 1.357186 1.974590 1.748354 1.748803 1.711705 1.278314 1.570252 1.897312 1.800829 1.303995 1.359735 1.322553 1.484920 1.240681 1.435136 1.419135 1.434224 1.806052 1.827437 1.873843 1.824117 1.497851 2.062362 2.364078 1.861932 1.344921 1.422938 1.346514 1.954788 2.094150 1.935669 1.730881 1.826868 1.567676 1.399676 1.678285 1.703510 1.440565 2.133088 1.619741 1.518421 1.275751 1.541591 1.728779 2.190782 1.886089 1.654132 1.692186 1.893047 1.673237 1.760954 1.194101 1.430812 2.090002 2.144863 2.021069 1.996246 1.473037 2.037848 1.594590 1.574710 2.358532 1.713104 1.595286 1.782055 2.162303 1.907669 2.022020 2.158565 1.676329 1.717580 2.350993 2.290040 2.128120 2.384270 1.959343 1.799357 1.607586 1.768950 2.090942 2.369682 2.422328 2.235805 2.712647 2.496706 2.051303 2.037036 2.058377 2.597801 2.591162 2.341492 2.366019 2.211881 2.173325 3.126675 3.268639 2.707142 2.254351 2.505088 2.351431 2.341136 2.230637 2.494713 2.234877 2.384439 2.580366 2.543139 2.414118 2.349317 2.312732 2.316062 2.374555 2.314428 2.310730 2.548851 2.263671 2.255845 2.526168 2.679142 2.494136 2.533919 2.867880 2.771902 2.817161 2.820590 2.747285 2.855079 2.720664 2.812810 2.795926 2.892263 2.746275 2.916476 2.594007 2.888109 2.963556 3.051238 2.697579 2.631210 2.883463 2.914050 2.759149 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13276 0.85884 0.99014 0.93120 1.15287 0.98394 1.14976 0.35003 0.29723 0.37371 1.13276 0.85884 0.99013 0.93120 1.15953 0.99049 1.13655 0.35248 0.31213 0.35652 1.13276 0.85884 0.99024 0.93097 1.30650 1.04484 0.93513 0.43274 0.33000 0.25800 1.13276 0.85884 0.99023 0.93097 1.30752 1.06097 0.91800 0.43209 0.35010 0.23860 1.15923 0.83113 0.83024 0.67328 0.91913 1.09845 1.02857 0.05733 0.27232 0.18335 1.15923 0.83113 0.83015 0.67264 0.91744 1.12813 1.00108 0.05484 0.31516 0.14291 1.15985 0.83017 0.89391 0.77742 0.85779 0.98012 1.04269 -0.03812 0.23358 0.26634 1.15985 0.83017 0.89413 0.77720 0.85736 0.93758 1.08502 -0.04048 0.23401 0.26882 1.15966 0.83047 0.89395 0.64641 0.99773 0.95308 0.95825 0.18589 0.18557 0.16581 1.15966 0.83047 0.89394 0.64644 0.99849 0.95650 0.95405 0.18461 0.21918 0.13349 1.17437 0.81417 0.74798 0.62612 0.89311 0.84462 0.87547 0.14152 0.10631 0.19651 1.17423 0.81442 0.73474 0.71457 0.94452 0.90430 0.84941 0.21681 0.16677 0.13211 1.17423 0.81442 0.73468 0.71495 0.94445 0.92354 0.83038 0.21736 0.18209 0.11662 1.17441 0.81389 0.76187 0.43841 0.89540 0.83602 0.85643 -0.09560 -0.05339 -0.10152 1.17441 0.81389 0.76187 0.43836 0.89715 0.81459 0.87613 -0.09864 0.01149 -0.16335 1.17429 0.81416 0.75615 0.53443 0.88366 0.85025 0.89031 0.03149 0.21522 0.23642 1.17429 0.81416 0.75614 0.53443 0.88496 0.84124 0.89818 0.02892 0.22312 0.23102 1.17437 0.81404 0.74978 0.56963 0.89952 0.84244 0.87349 0.08510 0.16893 0.19716 1.17437 0.81404 0.74978 0.56964 0.90151 0.82253 0.89138 0.08440 0.18469 0.18222 1.17436 0.81403 0.75085 0.56943 0.91444 0.84939 0.85210 0.11780 0.18929 0.12650 1.17436 0.81403 0.75088 0.56940 0.91596 0.82830 0.87164 0.11478 0.20249 0.11653 1.17439 0.81403 0.76833 0.35332 0.78828 0.89835 0.88892 -0.04233 0.00884 -0.02952 1.17439 0.81403 0.76832 0.35335 0.78666 0.88369 0.90517 -0.04552 0.06396 -0.08121 1.17439 0.81404 0.75543 0.55928 0.92458 0.84263 0.84661 0.13404 0.18017 0.12925 1.17439 0.81404 0.75545 0.55920 0.92645 0.81930 0.86809 0.13183 0.19140 0.12010 1.17439 0.81403 0.75480 0.56130 0.90162 0.83194 0.87981 0.08613 0.16412 0.18817 1.17439 0.81403 0.75480 0.56131 0.90444 0.80714 0.90175 0.08525 0.17388 0.17929 0.51081 0.22593 0.51077 0.22635 0.50761 0.24923 0.50819 0.24054 0.50843 0.22676 0.50830 0.22608 0.50765 0.24916 0.50813 0.24058 0.51428 0.25704 0.51435 0.25729 0.51430 0.25356 0.51430 0.25357 0.51219 0.22044 0.51220 0.22020 0.50681 0.20738 0.50683 0.20737 0.50698 0.20885 0.50698 0.20887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220470 -0.220626 -0.220005 -0.220071 -0.053043 -0.052716 -0.003751 -0.003642 0.023161 0.023157 -0.420170 -0.651873 -0.652713 0.474070 0.474107 -0.386364 -0.386438 -0.374458 -0.374568 -0.358204 -0.358363 0.377390 0.377155 -0.360423 -0.360261 -0.356304 -0.356266 0.263253 0.262874 0.243159 0.251274 0.264805 0.265626 0.243191 0.251285 0.228678 0.228361 0.232144 0.232132 0.267372 0.267598 0.285811 0.285805 0.284172 0.284150 0.00000 3.33874176e-02 4.44101071e-01 -8.80165705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0849 1.1288 -0.2237 1.1539 -333.8644 -153.5879 -149.7977 -1.9431 -39.9907 0.4819 -121.4478 58.8288 62.6190 -1.9431 -39.9907 0.4819 11.2516 -322.6696 -6.7195 1.8432 -102.8940 -21.6151 -10.4091 -110.4571 -2.6403 17.8524 -48737.2106 -1297.3349 -1431.5618 -149.2293 -4383.4783 -3.4922 -9.1481 -1307.6616 -16.9071 -5360.6188 -5859.5272 -437.8884 -16.6879 -335.1090 -18.8718 0 -1286.1693479 3.292E-9 8.36E-6 -90.2934344,43.7377367,46.5556977,-1.444656,-29.732137,0.3583069 C01[X(C17H18N6O4)] 0.0333874 0.4441011 -0.0880166 @ -0.000002043 0.000013871 0.000013389 0.000013032 0.000014030 -0.000013996 0.000005838 -0.000018864 -0.000015994 0.000008171 -0.000007612 0.000022590 -0.000018819 0.000000700 -0.000008289 0.000021422 0.000001061 0.000001491 0.000006759 0.000012439 -0.000003677 -0.000017318 -0.000007866 -0.000004558 0.000007766 0.000002857 0.000005745 -0.000025401 -0.000005898 -0.000016177 0.000013687 0.000000868 0.000021416 0.000021363 -0.000000467 -0.000000222 -0.000013993 -0.000002486 -0.000005406 0.000012949 0.000005694 0.000003477 -0.000007619 -0.000003710 -0.000009740 -0.000037714 -0.000008195 0.000009666 0.000016916 0.000000957 0.000000027 0.000000096 0.000004356 -0.000008969 -0.000000952 -0.000002617 0.000002138 -0.000000455 0.000003646 0.000000227 0.000002062 0.000004350 0.000002037 0.000008391 -0.000003974 0.000000516 -0.000001844 -0.000000656 -0.000000678 -0.000006668 0.000002005 -0.000001820 0.000005614 0.000000968 0.000001152 -0.000010054 0.000001897 0.000000113 0.000001898 -0.000000273 0.000001891 0.000000021 0.000007458 0.000009024 0.000003060 -0.000008759 0.000006911 -0.000001566 0.000000832 -0.000003396 -0.000002570 0.000006134 -0.000001864 0.000001764 -0.000000303 0.000000673 0.000003141 -0.000007058 -0.000001522 0.000007913 -0.000000839 -0.000001766 -0.000005535 -0.000001609 -0.000001210 -0.000003447 0.000000883 -0.000003630 -0.000002283 0.000001666 0.000004095 -0.000001335 0.000003193 -0.000000771 -0.000000404 -0.000002891 -0.000002759 -0.000000907 -0.000003029 0.000000939 0.000000405 0.000000438 0.000002945 0.000000440 0.000002749 0.000000333 -0.000001188 -0.000003162 -0.000004712 0.000001202 -0.000004040 0.000001584 -0.000001793 0.000001255 -0.000001224 352.21969999999976 AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000253560 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.21969999999976 0 1 AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24848.inp" -scrdir="/scratch/" chk=000253560-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 000253560 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000028 0.049393 0.017615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.237600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.2375822594 306 720 306 97 97 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21969999999976 AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.327551 0.000000 2.284302 18.094188 0.000000 18.129500 2.284303 17.945265 0.000000 8.717192 10.378612 8.427379 9.772887 0.000000 10.348352 8.717070 9.734071 8.429753 2.469232 0.000000 7.410705 11.552403 7.062984 11.065116 1.364527 3.278101 0.000000 11.534598 7.411971 11.033943 7.065522 3.290074 1.364531 4.367181 0.000000 1.294906 17.597958 1.294972 17.403783 7.892296 9.403269 6.546035 10.643743 0.000000 17.611840 1.294958 17.383652 1.294961 9.436733 7.893267 10.666625 6.547833 16.872810 0.000000 9.733019 9.737914 9.151717 9.160231 1.470277 1.469906 2.390812 2.391698 8.789260 8.795594 0.000000 9.287963 9.838848 9.323096 9.124339 1.473103 3.212241 2.503039 3.510255 8.625096 8.869048 2.553549 0.000000 9.781139 9.284118 9.055935 9.322493 3.207651 1.473036 3.486928 2.503141 8.807409 8.622805 2.553390 4.086339 0.000000 5.039369 13.608686 5.036646 13.225236 3.682798 5.533481 2.418576 6.644777 4.296624 12.787715 4.800967 4.330292 5.329014 0.000000 13.590279 5.039150 13.184467 5.036786 5.553613 3.682555 6.650773 2.419506 12.760916 4.296540 4.803530 5.369538 4.328032 8.796923 0.000000 6.465701 12.300926 6.476852 11.825055 2.342279 4.422611 1.328614 5.404891 5.759490 11.436001 3.634577 2.867360 4.503938 1.463278 7.540696 0.000000 12.268507 6.465074 11.774763 6.476968 4.434431 2.341144 5.401300 1.328747 11.397106 5.759187 3.634812 4.530644 2.865230 7.527276 1.463070 6.349625 0.000000 4.179874 14.482384 4.801165 14.108378 4.835024 6.776921 3.703061 7.798920 3.772100 13.683179 6.084179 5.169011 6.554022 1.426865 9.827886 2.492747 8.621566 0.000000 14.447284 4.179595 14.048245 4.801269 6.793585 4.833244 7.799166 3.703349 13.639191 3.772030 6.085124 6.591082 5.164101 9.818242 1.426940 8.628067 2.492104 10.797124 0.000000 4.805868 14.168544 4.178010 13.857320 4.252807 5.721472 2.889115 6.982503 3.774430 13.370693 5.026929 5.241847 5.324141 1.429076 9.220069 2.532018 7.852616 2.455994 10.221214 0.000000 14.180272 4.805848 13.844932 4.178282 5.752291 4.255105 7.003111 2.891462 13.372608 3.774470 5.033551 5.379701 5.242286 9.242343 1.429122 7.885365 2.532297 10.255776 2.456181 9.755719 0.000000 2.377176 16.212264 2.376489 15.963506 6.435239 8.027513 5.098758 9.242308 1.474213 15.458895 7.382419 7.151256 7.520339 2.822413 11.374442 4.285318 10.031140 2.425120 12.293791 2.429279 11.942825 0.000000 16.216441 2.377181 15.937219 2.376563 8.057733 6.435919 9.260810 5.100365 15.450935 1.474216 7.387838 7.577148 7.148936 11.393812 2.822325 10.063224 4.285011 12.328021 2.425159 11.935230 2.429247 14.043537 0.000000 2.776040 15.763556 3.652220 15.457278 6.110388 7.930082 4.882587 9.026844 2.490819 14.996282 7.265820 6.550988 7.556498 2.466029 11.071728 3.790439 9.815090 1.404614 11.997603 2.838175 11.565819 1.413478 13.624873 0.000000 15.741099 2.775805 15.406021 3.652211 7.952411 6.109343 9.034128 4.883339 14.963199 2.490722 7.268424 7.602368 6.546546 11.072862 2.465942 9.831797 3.789827 12.010893 1.404560 11.539939 2.838201 13.601734 1.413511 13.245156 0.000000 3.656201 15.470376 2.777211 15.223424 5.653670 7.039720 4.289566 8.323284 2.494180 14.706331 6.396917 6.604756 6.507809 2.461628 10.528806 3.811647 9.138993 2.831483 11.475208 1.401428 11.118281 1.417039 13.264665 2.470610 12.813373 0.000000 15.491575 3.656304 15.216265 2.777468 7.074159 5.655940 8.348552 4.291910 14.715716 2.494280 6.404349 6.569560 6.604681 10.558902 2.461684 9.179321 3.811781 11.520329 2.831711 11.123608 1.401450 13.279980 1.417079 12.849595 2.470733 12.489231 0.000000 9.362141 10.606668 8.560442 10.065041 2.067075 2.116065 2.406905 3.241550 8.329315 9.685240 1.101374 3.420745 2.759341 4.640713 5.641131 3.731747 4.398726 6.020563 6.872481 4.565917 5.935947 6.986387 8.269288 7.067987 8.096186 5.866497 7.309118 0.000000 10.613383 9.362569 10.070061 8.562908 2.115823 2.066859 3.245611 2.403728 9.691198 8.330446 1.101244 2.755432 3.421484 5.646648 4.639173 4.403596 3.728967 6.878860 6.018709 5.940479 4.566538 8.275187 6.986849 8.102738 7.067059 7.313945 5.867908 1.810826 0.000000 9.043094 9.741277 9.229178 9.221042 2.144346 3.528130 2.827465 3.790934 8.460956 8.867159 3.248316 1.109037 4.099562 4.257651 5.389237 2.877586 4.555654 4.924559 6.452440 5.288738 5.576881 7.006127 7.580448 6.302784 7.476113 6.588768 6.726652 4.105148 3.641012 0.000000 9.119523 10.615510 9.310637 9.735893 2.135335 4.223827 2.875197 4.522273 8.539107 9.595410 3.326117 1.107183 5.111804 4.317536 6.334782 2.922114 5.583931 4.983676 7.578541 5.354353 6.185397 7.080126 8.372726 6.369779 8.514505 6.661494 7.290866 4.042083 3.374739 1.797872 0.000000 10.376404 8.900663 10.346151 8.081021 2.100851 3.038230 3.376167 2.919926 9.688079 7.881196 2.579940 1.100544 4.178176 5.392977 4.568593 3.932727 3.936747 6.267854 5.850328 6.218719 4.395504 8.214263 6.619079 7.646832 6.765686 7.602279 5.544070 3.610633 2.415318 1.790785 1.798276 0.000000 8.835355 10.373131 8.009676 10.346869 3.024319 2.100737 2.885421 3.376236 7.813243 9.686690 2.579287 4.165807 1.100548 4.514942 5.391108 3.896121 3.930684 5.799413 6.263014 4.329973 6.220126 6.553632 8.212716 6.707984 7.642638 5.475152 7.603349 2.424437 3.612713 4.228702 5.068022 4.499438 0.000000 9.687183 9.041312 9.155253 9.232948 3.531226 2.143831 3.776452 2.828049 8.808922 8.461713 3.251666 4.105606 1.108997 5.355394 4.255990 4.536583 2.874844 6.421914 4.918384 5.527350 5.292398 7.527974 7.006226 7.435658 6.298480 6.669478 6.592424 3.650363 4.105156 3.822121 5.163822 4.246016 1.790677 0.000000 10.540818 9.109781 9.645884 9.301650 4.217562 2.135549 4.494779 2.874429 9.515516 8.529968 3.322898 5.113980 1.107272 6.285958 4.312563 5.553098 2.919822 7.533259 4.977407 6.116484 5.348815 8.300383 7.071959 8.457095 6.362047 7.212035 6.654379 3.370351 4.042551 5.160602 6.145101 5.084637 1.798775 1.797831 0.000000 6.843784 12.091880 7.178419 11.552261 2.642515 4.829991 2.140453 5.593907 6.316659 11.215064 4.090295 2.550988 5.061892 2.194405 7.550653 1.102397 6.499416 2.670782 8.625885 3.496004 7.795742 4.868127 9.901246 4.073461 9.744057 4.655330 9.009450 4.428606 4.705219 2.375573 2.385262 3.647885 4.641552 4.938548 6.157078 0.000000 12.036006 6.842419 11.477942 7.177864 4.834347 2.639266 5.579576 2.139766 11.152930 6.315699 4.087705 5.079433 2.545804 7.520444 2.194093 6.485717 1.102344 8.601466 2.669702 7.744595 3.495976 9.847608 4.867284 9.707211 4.072308 8.948271 4.655023 4.699623 4.424968 4.948847 6.176481 4.674480 3.642617 2.367592 2.382548 6.720347 0.000000 4.836582 14.230549 5.771909 13.805931 4.932070 6.984622 4.022264 7.861753 4.653395 13.424231 6.306388 4.944203 6.889180 2.185397 9.762780 2.698757 8.661980 1.096468 10.722831 3.450430 10.113605 3.420009 12.121609 2.165350 11.865495 3.927947 11.311306 6.420465 7.013212 4.594523 4.641604 6.031900 6.271007 6.653006 7.927955 2.406839 8.711507 0.000000 14.172181 4.836225 13.723819 5.771963 6.993700 4.928706 7.851824 4.021728 13.358145 4.653294 6.304780 6.915620 4.937211 9.736850 2.185537 8.654592 2.697966 10.704256 1.096475 10.062798 3.450638 12.066923 3.420061 11.831803 2.165333 11.247633 3.928181 7.006499 6.417576 6.671857 7.959968 6.313142 6.024481 4.583477 4.636256 8.720748 2.405554 10.687225 0.000000 5.781869 13.647493 4.847126 13.334256 3.848215 5.027272 2.562861 6.344308 4.663751 12.841540 4.337288 5.060925 4.634650 2.175474 8.636277 2.745424 7.239534 3.441408 9.660251 1.093672 9.181586 3.428765 11.391229 3.931682 10.994998 2.172704 10.570659 3.717134 5.262629 5.247350 5.305387 5.924087 3.588755 5.022655 5.338545 3.832845 7.136446 4.346614 9.509637 0.000000 13.673927 5.781985 13.338811 4.847670 5.062065 3.852026 6.371431 2.565648 12.858732 4.663955 4.345937 4.694204 5.063401 8.668320 2.175343 7.279745 2.745784 9.704246 3.441447 9.193725 1.093639 11.412491 3.428809 11.032273 3.931667 10.579402 2.172835 5.259074 3.718643 5.075111 5.412818 3.656819 5.927854 5.254182 5.300760 7.193842 3.832946 9.567731 4.346645 8.613536 0.000000 2.429796 16.491254 3.974375 16.189765 7.022064 8.892008 5.855021 9.937186 2.688444 15.738794 8.242713 7.315293 8.525008 3.466922 11.909518 4.680271 10.694703 2.189092 12.804518 3.930846 12.388687 2.169168 14.395688 1.093086 14.021937 3.450611 13.637686 8.102150 9.052689 6.993793 7.058437 8.414712 7.716429 8.327443 9.441431 4.776441 10.585970 2.521762 12.636123 5.024453 11.868330 0.000000 16.458332 2.428872 16.126722 3.973701 8.912289 7.020570 9.941189 5.855675 15.695169 2.687743 8.244604 8.568276 7.310047 11.904874 3.467001 10.707155 4.679809 12.811725 2.189271 12.355764 3.930825 14.363559 2.168854 14.014362 1.093052 13.592676 3.450477 9.045968 8.101077 8.365152 9.495816 7.771968 8.409429 6.987752 7.050798 10.618836 4.775479 12.664814 2.522135 11.824461 5.024394 14.770718 0.000000 3.974150 16.002122 2.427371 15.801584 6.319945 7.467555 4.978172 8.799224 2.688082 15.256609 6.869186 7.403865 6.846376 3.463698 11.017289 4.713744 9.591538 3.924202 11.940304 2.185755 11.653058 2.169738 13.798241 3.448352 13.304791 1.093220 13.042482 6.200411 7.790776 7.445882 7.519775 8.348115 5.766601 7.103371 7.415811 5.635414 9.344671 5.020650 11.667964 2.535636 11.126737 4.332514 14.067693 0.000000 16.042534 3.974733 15.812253 2.428151 7.506709 6.323038 8.832143 4.980689 15.284024 2.688636 6.878221 6.914332 7.404836 11.060350 3.463664 9.642535 4.713866 12.000404 3.924449 11.671498 2.185618 13.830163 2.170033 13.357674 3.448631 13.057456 1.093232 7.786314 6.202689 7.167449 7.504695 5.837963 8.350593 7.451768 7.512312 9.417381 5.635107 11.746632 5.020903 11.129573 2.535600 14.130483 4.332510 13.634598 0.000000 C17H18N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21969999999976 AuxInfo=1/0/N:12,13,18,20,19,21,24,26,25,27,16,17,11,14,15,22,23,7,8,5,6,9,10,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1,26.1,27.1/rA:45O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5s6;s5;s6;;;s7s14;s8s15;s14;s15;s14;s15;s9;s10;s18s22;s19s23;s20s22;s21s23;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7258404 0.0391867 0.0387556 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= 19701 NPrTT= 102096 LenC2= 13570 LenP2D= 41723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 260 260 262 264 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1285.51347680186 -1285.73739574146 -0.223918939603 -1286.06901402572 -0.331618284265 -1285.46945816690 0.599555858826 -1286.11093303052 -0.641474863621 -1286.15698371117 -0.046050680654 -1286.16314181733 -0.006158106155 -1286.16921185261 -0.006070035282 -1286.16927792451 -0.000066071898 -1286.16929807967 -0.000020155164 -1286.16932507779 -0.000026998112 -1286.16932549215 -0.000000414368 -1286.16931475160 0.000010740559 -1286.16932734842 -0.000012596820 -1286.16932878327 -0.000001434857 -1286.16932882584 -0.000000042569 -1286.16932883030 -0.000000004456 -1286.16932883042 -0.000000000120 -1286.16932883045 -0.000000000035 -1286.16932883 19 1.280356351654e+03 -7.228752420228e+03 2.547989157483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 560000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 4.00D+03 5.18D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.09D+03 1.04D+01. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.55D+00 1.19D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.87D-03 5.24D-03. 106 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 4.06D-07 5.18D-05. 22 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 5.61D-11 7.93D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 8.74D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 671 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 734.412 -59.014 205.503 1.687 -0.413 172.174 1445.694 -153.739 475.339 3.767 0.434 410.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5966.700S 2018-02-12T14:06:59.000+01:00 -18.79255 -18.79245 -18.79239 -18.79228 -14.20365 -14.20348 -14.08904 -14.08888 -14.06831 -14.06822 -10.00125 -9.97348 -9.97331 -9.96337 -9.96316 -9.95718 -9.95689 -9.95237 -9.95221 -9.93970 -9.93952 -9.93828 -9.93813 -9.93697 -9.93680 -9.93200 -9.93184 -1.10040 -1.10023 -0.98206 -0.96144 -0.94490 -0.94472 -0.83383 -0.82154 -0.81262 -0.79162 -0.74745 -0.74376 -0.70897 -0.70818 -0.70755 -0.69248 -0.67484 -0.64514 -0.61663 -0.58377 -0.58359 -0.56846 -0.54968 -0.53687 -0.52827 -0.51199 -0.50289 -0.49869 -0.49314 -0.48655 -0.47610 -0.46155 -0.46138 -0.45586 -0.45131 -0.44315 -0.44058 -0.43234 -0.42380 -0.42018 -0.41809 -0.41593 -0.41176 -0.40500 -0.40398 -0.40023 -0.39059 -0.38119 -0.37420 -0.37197 -0.36192 -0.35939 -0.34482 -0.34226 -0.33040 -0.33011 -0.27867 -0.27581 -0.26393 -0.26377 -0.26233 -0.26067 -0.25528 -0.25511 -0.25045 -0.25029 -0.23148 -0.23132 -0.21627 -0.20342 -0.13696 -0.13482 -0.08643 -0.08258 -0.06480 -0.06457 -0.01187 -0.01097 0.04407 0.04600 0.05197 0.05908 0.06123 0.06153 0.07170 0.07820 0.08318 0.08337 0.08951 0.09805 0.10089 0.10232 0.10389 0.10921 0.11275 0.12618 0.13278 0.13819 0.13886 0.14032 0.14264 0.15114 0.15501 0.15823 0.15888 0.16987 0.17852 0.17915 0.18251 0.18460 0.19545 0.19717 0.21397 0.21939 0.22066 0.22603 0.23664 0.24079 0.24200 0.24824 0.25134 0.25311 0.26871 0.27556 0.28639 0.28737 0.28948 0.30119 0.30281 0.30346 0.30711 0.31125 0.31396 0.31662 0.31823 0.32472 0.32655 0.33497 0.33640 0.33707 0.34579 0.34926 0.35312 0.35652 0.36009 0.36284 0.37103 0.37432 0.37925 0.38268 0.38685 0.39199 0.40124 0.41022 0.41045 0.41353 0.41495 0.41579 0.42848 0.44041 0.46931 0.47076 0.47316 0.47661 0.48582 0.49017 0.50105 0.50649 0.51453 0.52988 0.53396 0.53636 0.54335 0.54809 0.56058 0.56508 0.58755 0.59125 0.59795 0.59949 0.60242 0.61443 0.62386 0.63612 0.64303 0.65905 0.66786 0.67306 0.67650 0.67871 0.68504 0.68803 0.68909 0.69308 0.70963 0.73702 0.73803 0.73869 0.77719 0.81835 0.81947 0.83592 0.85011 0.85647 0.86973 0.87385 0.87803 0.88420 0.89275 0.89367 0.89512 0.91837 0.92779 0.93850 0.94988 0.96057 0.99925 1.01142 1.01691 1.02785 1.02863 1.03559 1.04414 1.05979 1.06719 1.07927 1.08140 1.09127 1.11037 1.13985 1.16110 1.16168 1.20046 1.20464 1.21568 1.22644 1.24176 1.24512 1.32044 1.33663 1.37733 1.38168 1.38435 1.41850 1.43860 1.44068 1.51371 1.54437 1.54632 1.58170 1.74501 1.74523 22.25067 22.25359 22.46074 22.49424 22.49468 22.50775 22.54474 22.54751 22.54792 22.57535 22.57589 22.65733 22.65798 22.69995 22.70057 22.75028 22.75053 31.34937 31.35005 31.37386 31.39263 31.49830 31.53821 41.45534 41.45552 41.55950 41.55966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220484 -0.220630 -0.220016 -0.220077 -0.053011 -0.052591 -0.003776 -0.003663 0.023165 0.023146 -0.420216 -0.651832 -0.652777 0.473929 0.474061 -0.386370 -0.386542 -0.374457 -0.374601 -0.358019 -0.358260 0.377361 0.377209 -0.360308 -0.360263 -0.356397 -0.356297 0.263257 0.262898 0.243154 0.251269 0.264788 0.265620 0.243196 0.251298 0.228678 0.228413 0.232165 0.232152 0.267316 0.267539 0.285808 0.285814 0.284198 0.284150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N N N C C C C C C C C C C C C C C C C C -0.220484 -0.220630 -0.220016 -0.220077 -0.053011 -0.052591 -0.003776 -0.003663 0.023165 0.023146 0.105939 0.107380 0.107337 0.473929 0.474061 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