Gaussian 09 GINC-KIMIK2031 CBGUSER 000192294 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19852.inp" -scrdir="/scratch/" chk=000192294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192294 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 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 13 13 14 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 10 11 15 10 15 30 11 15 31 8 10 11 25 9 26 27 12 13 14 28 16 29 17 17 32 33 19 34 35 20 21 22 36 23 37 24 38 24 39 40 1.3724 1.4639 1.2091 1.2101 1.2096 1.4211 1.4211 1.0341 1.4204 1.4225 1.0338 1.5443 1.5195 1.519 1.1316 1.508 1.1138 1.1132 1.4046 1.3968 1.3983 1.0863 1.4047 1.0886 1.4136 1.3882 1.0912 1.0874 1.5037 1.1052 1.1067 1.4032 1.4012 1.3971 1.0881 1.3977 1.0916 1.3992 1.0889 1.3982 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 15 11 11 15 8 8 8 10 10 11 7 7 7 9 9 26 8 8 12 2 2 5 3 3 6 9 9 14 9 9 16 1 1 12 4 4 5 13 13 17 14 14 16 1 1 1 19 19 34 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 15 30 30 15 31 31 10 11 25 11 25 25 9 26 27 26 27 27 12 13 13 5 7 7 6 7 7 14 28 28 16 29 29 12 17 17 5 6 6 17 32 32 16 33 33 19 34 35 34 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 117.954 125.9324 117.6312 116.3868 125.9436 117.6953 116.2985 108.9747 109.2006 107.7259 117.367 106.5432 106.6052 112.2215 108.9949 108.9928 110.5581 110.442 105.3879 119.1831 120.1219 120.6937 118.4678 124.027 117.4982 118.3842 124.1159 117.4941 118.3329 119.909 121.7577 119.8572 120.5416 119.6006 125.5406 112.6053 121.8529 122.2482 122.0863 115.6505 120.8099 119.4201 119.77 118.4523 119.464 122.0833 105.1466 108.0893 108.5491 112.7577 111.4572 110.5631 119.1057 120.8053 120.0789 119.7377 120.468 119.7942 119.8604 119.5658 120.5704 120.2362 119.8185 119.945 120.1539 119.7996 120.0465 119.9314 120.0023 120.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 15 15 30 30 10 10 30 30 15 15 31 31 11 11 31 31 10 10 10 11 11 11 25 25 25 8 8 11 11 25 25 8 8 10 10 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 9 9 28 28 9 9 29 29 1 1 12 12 13 13 32 32 1 1 34 34 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 39 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 18 18 18 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 19 34 35 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 26 27 9 26 27 9 26 27 2 5 2 5 2 5 3 6 3 6 3 6 12 13 12 13 12 13 14 28 14 28 16 29 16 29 1 17 1 17 17 32 17 32 16 33 16 33 14 33 14 33 20 21 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 1.5993 -178.7921 -178.4555 60.8797 -59.0775 179.8931 0.8198 -2.7715 178.1553 177.9937 -3.3855 0.6289 179.2497 179.1842 -1.658 2.1796 -178.6626 -177.5397 3.8371 -0.498 -179.1213 67.3925 -55.414 -169.9503 -61.9886 175.2049 60.6687 -177.393 59.8005 -54.7357 57.773 -123.21 -177.5062 1.5107 -58.2027 120.8143 -57.4162 123.4788 177.9761 -1.1289 58.7055 -120.3996 88.4783 -91.117 -149.6022 30.8025 -33.3555 147.0491 -179.9258 0.2877 -0.3329 179.8807 179.9877 -0.317 0.3985 -179.9061 179.7231 0.1485 -0.4946 179.9308 -0.2752 179.7274 -179.9735 0.0291 -179.6545 0.5599 -0.0294 -179.8151 0.091 179.8707 -179.9116 -0.1319 -153.7066 27.4511 -36.1656 144.9921 88.8737 -89.9686 -178.5581 1.4404 0.2928 -179.7087 178.8717 -1.7913 0.0406 179.3776 -0.3459 179.8123 179.6556 -0.1862 -0.3228 179.7326 -179.653 0.4023 0.0653 -179.851 179.9069 -0.0094 0.2706 -179.8132 -179.7849 0.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13007 LenP2D= 41071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.58D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00546 0.00625 0.00676 0.00819 0.00852 0.01205 0.01305 0.01409 0.01413 0.01507 0.01526 0.01849 0.01993 0.02030 0.02066 0.02068 0.02077 0.02081 0.02090 0.02093 0.02099 0.02106 0.02108 0.02115 0.02116 0.02117 0.02128 0.02162 0.03248 0.03742 0.04049 0.04544 0.05358 0.05552 0.06363 0.06394 0.07312 0.09036 0.11357 0.12879 0.13877 0.15721 0.15922 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16008 0.16051 0.17362 0.18914 0.21982 0.21999 0.22000 0.22227 0.22462 0.23058 0.23213 0.23323 0.23499 0.23732 0.24762 0.24979 0.24995 0.25000 0.25023 0.25918 0.27440 0.28859 0.29521 0.30188 0.30506 0.31911 0.32153 0.32233 0.32930 0.33085 0.34112 0.34681 0.34805 0.34931 0.34946 0.34985 0.35003 0.35026 0.35084 0.35273 0.36532 0.38421 0.39697 0.40944 0.41523 0.41645 0.41676 0.42111 0.42177 0.42217 0.42348 0.44495 0.45294 0.45483 0.45721 0.45857 0.45897 0.46244 0.47712 0.52086 0.76588 0.99927 1.00162 RFO step: Lambda=-1.18540057D-06. 1 2 3 0.00127088 0.00000400 0.00000000 0.00000174 0.00000138 0.00000138 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.65076 2.78325 2.37631 2.37836 2.36985 2.65555 2.65958 1.93787 2.65402 2.66238 1.93787 2.97796 2.89136 2.88955 2.09506 2.87747 2.08587 2.08596 2.68388 2.67584 2.67581 2.06873 2.67634 2.07081 2.67897 2.65906 2.07009 2.06761 2.86564 2.09604 2.10074 2.67775 2.67573 2.66963 2.07398 2.67021 2.06729 2.67218 2.07057 2.67235 2.07086 2.07056 2.05196 2.22463 2.04302 2.01553 2.22553 2.04380 2.01382 1.92676 1.92813 1.84920 2.03555 1.85455 1.85750 1.98348 1.85793 1.86013 1.93278 1.93354 1.89154 2.08831 2.10690 2.08794 2.10565 2.13737 2.04015 2.10478 2.13861 2.03979 2.09385 2.07354 2.11574 2.09240 2.09094 2.09978 2.17048 2.01228 2.10041 2.14305 2.14058 1.99942 2.10776 2.09165 2.08375 2.08399 2.07397 2.12518 1.89884 1.91738 1.89935 1.93215 1.92993 1.88596 2.08149 2.11904 2.08197 2.10303 2.09238 2.08778 2.09784 2.07900 2.10622 2.09551 2.09125 2.09639 2.10086 2.08891 2.09341 2.08709 2.09736 2.09872 -0.01254 3.13572 -3.08320 1.08236 -0.97922 3.12676 -0.01964 -0.02002 3.11677 3.14058 -0.01771 0.00410 3.12900 -3.13859 0.00851 0.01314 -3.12294 -3.13445 0.02382 -0.00284 -3.12776 1.17670 -0.95551 -2.97179 -1.10068 3.05031 1.03403 -3.10565 1.04533 -0.97095 0.96813 -2.16857 -3.09593 0.05056 -1.02933 2.11716 -0.96313 2.17284 3.10160 -0.04561 1.03661 -2.11061 1.57051 -1.56160 -2.62245 0.52862 -0.52309 2.62799 -3.12665 0.02596 0.00557 -3.12501 3.12867 -0.02596 -0.00344 3.12511 -3.13811 -0.00350 -0.00781 3.12680 -0.00079 3.13324 -3.12927 0.00476 3.13450 0.00292 -0.00072 -3.13229 0.00287 3.13414 -3.13120 0.00008 -2.68591 0.49598 -0.57735 2.60454 1.51226 -1.58903 -3.09024 0.05262 0.01191 -3.12841 3.09665 -0.06178 -0.00463 3.12013 -0.00937 3.14111 3.13095 -0.00175 -0.00521 3.13589 -3.12969 0.01140 -0.00053 -3.13613 3.13214 -0.00345 0.00780 -3.13980 -3.13329 0.00230 0.00019 0.00001 0.00017 0.00014 0.00013 -0.00011 -0.00004 0.00000 -0.00009 -0.00006 0.00001 0.00006 0.00001 0.00001 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00013 0.00001 0.00000 0.00003 -0.00003 0.00005 0.00001 0.00003 0.00005 0.00000 0.00000 0.00001 0.00005 0.00005 0.00003 0.00003 0.00001 0.00003 0.00002 0.00005 0.00002 0.00002 0.00020 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00008 -0.00001 -0.00008 -0.00001 -0.00014 0.00009 -0.00015 0.00009 0.00005 0.00006 0.00003 0.00004 0.00012 -0.00012 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-0.00023 -0.00040 0.00021 0.00004 -0.00020 -0.00002 -0.00011 0.00006 0.00286 0.00300 0.00302 0.00316 0.00266 0.00280 0.00029 0.00010 0.00014 -0.00004 -0.00020 -0.00028 -0.00006 -0.00014 -0.00015 -0.00005 0.00003 0.00013 -0.00001 -0.00010 0.00007 -0.00002 0.00008 0.00021 -0.00002 0.00011 0.00000 -0.00013 0.00009 -0.00003 0.00030 -0.00017 0.00016 0.00012 0.00006 -0.00020 -0.00003 -0.00003 -0.00017 -0.00007 -0.00003 0.00040 -0.00014 -0.00010 -0.00016 -0.00019 -0.00005 -0.00004 -0.00001 0.00008 0.00018 -0.00003 -0.00005 0.00005 -0.00010 0.00017 0.00002 0.00001 0.00004 0.00003 0.00003 0.00000 0.00009 0.00008 0.00004 0.00002 0.00003 0.00003 0.00003 0.00009 0.00003 0.00004 0.00059 -0.00001 0.00015 -0.00014 -0.00002 0.00013 -0.00009 -0.00006 -0.00029 -0.00036 0.00010 0.00034 0.00028 -0.00008 -0.00023 -0.00030 0.00020 0.00014 0.00025 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00005 -0.00012 0.00007 -0.00002 -0.00009 0.00011 0.00016 -0.00009 -0.00007 -0.00003 0.00002 0.00007 0.00003 0.00007 -0.00010 0.00002 0.00009 -0.00010 0.00008 0.00017 0.00026 -0.00023 -0.00010 -0.00016 0.00020 -0.00018 -0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00388 -0.00359 0.00122 0.00136 0.00130 -0.00313 -0.00033 -0.00220 0.00060 -0.00234 0.00251 -0.00326 0.00159 0.00173 0.00257 0.00010 0.00094 0.00111 -0.00373 0.00271 -0.00213 -0.00002 -0.00006 -0.00010 0.00014 0.00010 0.00006 0.00015 0.00011 0.00007 0.00229 -0.00056 0.00190 -0.00095 0.00256 -0.00029 0.00054 -0.00032 0.00082 -0.00004 0.00012 -0.00073 0.00101 0.00095 0.00081 0.00075 0.00135 0.00129 -0.00004 0.00009 0.00001 0.00014 0.00005 -0.00009 -0.00001 -0.00015 0.00025 -0.00006 0.00012 -0.00019 0.00005 0.00002 0.00020 0.00017 -0.00019 -0.00028 0.00010 0.00000 -0.00009 0.00001 -0.00007 0.00003 0.00230 0.00260 0.00242 0.00271 0.00200 0.00230 0.00026 0.00031 -0.00003 0.00002 -0.00026 -0.00036 0.00002 -0.00007 0.00005 0.00005 0.00000 0.00000 -0.00004 -0.00007 0.00006 0.00003 -0.00006 0.00003 -0.00006 0.00002 0.00005 -0.00003 0.00009 0.00000 2.65106 2.78308 2.37648 2.37849 2.36991 2.65535 2.65956 1.93784 2.65385 2.66230 1.93785 2.97835 2.89121 2.88944 2.09489 2.87727 2.08582 2.08592 2.68386 2.67592 2.67598 2.06870 2.67628 2.07085 2.67887 2.65922 2.07011 2.06762 2.86568 2.09607 2.10078 2.67775 2.67582 2.66970 2.07402 2.67024 2.06732 2.67222 2.07061 2.67244 2.07090 2.07060 2.05256 2.22462 2.04317 2.01539 2.22551 2.04392 2.01372 1.92669 1.92783 1.84884 2.03565 1.85489 1.85778 1.98340 1.85771 1.85983 1.93298 1.93368 1.89179 2.08832 2.10690 2.08793 2.10567 2.13738 2.04013 2.10480 2.13861 2.03976 2.09390 2.07342 2.11580 2.09237 2.09084 2.09989 2.17063 2.01218 2.10035 2.14302 2.14061 1.99949 2.10779 2.09172 2.08365 2.08401 2.07405 2.12508 1.89892 1.91754 1.89961 1.93192 1.92983 1.88580 2.08169 2.11886 2.08193 2.10305 2.09234 2.08780 2.09788 2.07897 2.10621 2.09551 2.09125 2.09639 2.10084 2.08895 2.09339 2.08709 2.09737 2.09872 -0.01643 3.13213 -3.08197 1.08372 -0.97792 3.12363 -0.01997 -0.02222 3.11736 3.13824 -0.01521 0.00085 3.13059 -3.13686 0.01108 0.01324 -3.12200 -3.13334 0.02009 -0.00013 -3.12989 1.17668 -0.95557 -2.97189 -1.10054 3.05040 1.03409 -3.10550 1.04544 -0.97087 0.97042 -2.16913 -3.09403 0.04961 -1.02677 2.11687 -0.96258 2.17253 3.10242 -0.04565 1.03674 -2.11134 1.57153 -1.56065 -2.62165 0.52937 -0.52173 2.62928 -3.12669 0.02605 0.00558 -3.12486 3.12872 -0.02606 -0.00345 3.12496 -3.13786 -0.00356 -0.00769 3.12661 -0.00074 3.13327 -3.12908 0.00493 3.13431 0.00264 -0.00062 -3.13229 0.00278 3.13415 -3.13126 0.00011 -2.68361 0.49858 -0.57493 2.60726 1.51426 -1.58674 -3.08998 0.05293 0.01188 -3.12839 3.09639 -0.06214 -0.00460 3.12006 -0.00933 3.14116 3.13095 -0.00175 -0.00524 3.13581 -3.12963 0.01142 -0.00059 -3.13610 3.13208 -0.00343 0.00785 -3.13983 -3.13321 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000044 0.007179 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.404705e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 13 13 14 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 10 11 15 10 15 30 11 15 31 8 10 11 25 9 26 27 12 13 14 28 16 29 17 17 32 33 19 34 35 20 21 22 36 23 37 24 38 24 39 40 1.4027 1.4728 1.2575 1.2586 1.2541 1.4053 1.4074 1.0255 1.4044 1.4089 1.0255 1.5759 1.53 1.5291 1.1087 1.5227 1.1038 1.1038 1.4202 1.416 1.416 1.0947 1.4163 1.0958 1.4176 1.4071 1.0954 1.0941 1.5164 1.1092 1.1117 1.417 1.4159 1.4127 1.0975 1.413 1.094 1.4141 1.0957 1.4141 1.0959 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 14 10 10 15 11 11 15 8 8 8 10 10 11 7 7 7 9 9 26 8 8 12 2 2 5 3 3 6 9 9 14 9 9 16 1 1 12 4 4 5 13 13 17 14 14 16 1 1 1 19 19 34 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 15 30 30 15 31 31 10 11 25 11 25 25 9 26 27 26 27 27 12 13 13 5 7 7 6 7 7 14 28 28 16 29 29 12 17 17 5 6 6 17 32 32 16 33 33 19 34 35 34 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 117.5689 127.462 117.0561 115.4812 127.5135 117.1011 115.3831 110.395 110.4736 105.9513 116.6284 106.2576 106.427 113.645 106.4517 106.5777 110.7402 110.7835 108.3772 119.6512 120.7162 119.6303 120.645 122.4621 116.8922 120.5949 122.533 116.8713 119.9687 118.8053 121.2229 119.8855 119.8018 120.3084 124.3591 115.2949 120.3449 122.7878 122.6464 114.5585 120.7657 119.8428 119.3901 119.4041 118.8296 121.7637 108.7954 109.8575 108.825 110.7041 110.5771 108.0578 119.2606 121.4118 119.2879 120.4945 119.8843 119.6211 120.1975 119.118 120.6774 120.064 119.82 120.114 120.3705 119.6859 119.9436 119.5815 120.1699 120.2476 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 18 18 14 14 14 15 15 30 30 10 10 30 30 15 15 31 31 11 11 31 31 10 10 10 11 11 11 25 25 25 8 8 11 11 25 25 8 8 10 10 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 9 9 28 28 9 9 29 29 1 1 12 12 13 13 32 32 1 1 34 34 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 18 18 18 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 19 34 35 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 26 27 9 26 27 9 26 27 2 5 2 5 2 5 3 6 3 6 3 6 12 13 12 13 12 13 14 28 14 28 16 29 16 29 1 17 1 17 17 32 17 32 16 33 16 33 14 33 14 33 20 21 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 -0.7187 179.6634 -176.6542 62.0148 -56.1053 179.15 -1.1253 -1.1472 178.5775 179.9419 -1.0148 0.235 179.2784 -179.828 0.4877 0.7529 -178.9314 -179.5905 1.3647 -0.1628 -179.2077 67.4197 -54.7465 -170.2708 -63.0641 174.7696 59.2454 -177.9406 59.8931 -55.6311 55.4695 -124.2498 -177.3837 2.897 -58.9764 121.3043 -55.183 124.4946 177.7089 -2.6135 59.3936 -120.9288 89.9838 -89.4729 -150.2555 30.2877 -29.9706 150.5726 -179.1437 1.4876 0.319 -179.0497 179.2597 -1.4876 -0.1971 179.0555 -179.8004 -0.2007 -0.4474 179.1524 -0.0452 179.5217 -179.2941 0.2728 179.5935 0.1674 -0.0411 -179.4672 0.1646 179.5732 -179.4043 0.0044 -153.8916 28.4175 -33.0798 149.2294 86.646 -91.0449 -177.058 3.0151 0.6825 -179.2444 177.4251 -3.5397 -0.2651 178.7701 -0.5369 179.9724 179.3902 -0.1005 -0.2983 179.6731 -179.3182 0.6531 -0.0306 -179.687 179.4586 -0.1978 0.4468 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045724 0.000000 5.066500 4.794457 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0.25835 0.51278 0.26117 0.52019 0.24242 0.51373 0.21959 0.51947 0.24981 0.51923 0.24942 0.51935 0.24799 -0.6034 -0.1568 1.1593 1.3163 -134.3003 -145.4425 -136.4266 1.5199 1.2135 -5.5798 4.4229 -6.7193 2.2965 1.5199 1.2135 -5.5798 -118.1848 13.9692 -11.3503 11.7353 -45.7529 0.0352 -20.2655 43.0060 -2.4549 -12.6421 -10083.9286 -1818.4753 -1272.2536 100.6528 -58.7478 179.5015 -30.8554 6.1830 16.6230 -2169.9137 -1725.2153 -572.4511 -47.4669 32.4713 115.8428 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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.206724 0.000000 5.197816 4.867056 0.000000 6.575624 4.651523 4.650818 0.000000 6.464329 2.314619 4.110810 2.337733 0.000000 5.453524 4.108277 2.314257 2.337485 2.369361 0.000000 5.779780 2.446978 2.447858 4.217811 2.502159 2.500374 0.000000 5.037370 3.019305 3.019664 5.359077 3.634079 3.635324 1.575867 0.000000 3.770082 3.663699 3.591392 5.211235 3.820947 3.791973 2.593592 1.522691 0.000000 6.418668 1.257491 3.776084 3.654922 1.405255 2.852586 1.530040 2.550470 3.140589 0.000000 5.282026 3.774343 1.258576 3.654577 2.854025 1.404448 1.529083 2.550904 3.097330 2.603134 0.000000 2.492906 4.951028 3.426293 5.461407 4.627267 3.903838 3.430849 2.544688 1.420246 4.215123 3.309153 0.000000 4.227495 3.550103 4.864882 5.394530 3.905058 4.547926 3.437486 2.554654 1.415992 3.360478 4.150402 2.451668 0.000000 1.402722 5.887676 4.617581 5.861319 5.363962 4.727370 4.672620 3.847249 2.455854 5.196345 4.459777 1.415977 2.827645 0.000000 6.057728 3.641201 3.642943 1.254069 1.407390 1.408870 2.963787 4.150153 4.172670 2.522173 2.523335 4.560871 4.505350 5.195888 0.000000 3.681407 4.776715 5.760904 5.800870 4.759241 5.269922 4.677345 3.852638 2.451384 4.534698 5.112231 2.823852 1.416256 2.438942 5.148622 0.000000 2.382582 5.819235 5.668295 6.025793 5.425578 5.355132 5.191592 4.364235 2.841641 5.334054 5.249140 2.458245 2.454492 1.417649 5.468169 1.407112 0.000000 1.472831 7.717627 4.720407 6.900368 6.906245 5.442391 5.894104 5.251302 4.306629 6.810401 5.144577 2.886795 5.135446 2.459509 6.337251 4.897312 3.732401 0.000000 2.430637 9.178178 5.981652 7.912165 8.214496 6.631455 7.347922 6.765060 5.797015 8.237841 6.478743 4.382138 6.530530 3.739833 7.512291 6.107216 4.805174 1.516434 0.000000 3.710704 10.148836 6.505556 8.968922 9.255202 7.497059 8.143667 7.547042 6.764278 9.192584 7.216619 5.352306 7.640040 4.931604 8.522783 7.340003 6.083114 2.531415 1.417006 0.000000 2.808498 9.742157 6.915581 8.052030 8.602341 7.154452 8.114068 7.607791 6.474253 8.806729 7.239658 5.122661 6.975823 4.179647 7.844716 6.305939 4.926794 2.557849 1.415934 2.444548 0.000000 4.854890 11.492005 7.787123 10.009885 10.489197 8.680545 9.496241 8.944387 8.125073 10.511940 8.504853 6.706771 8.939479 6.168102 9.676282 8.531350 7.212236 3.835984 2.456686 1.412706 2.826657 0.000000 4.202702 11.135356 8.135039 9.201164 9.920132 8.389576 9.472158 8.995539 7.884383 10.177653 8.526648 6.523869 8.377533 5.583017 9.087834 7.657695 6.265139 3.851392 2.452378 2.819897 1.413017 2.444119 0.000000 5.055903 11.944779 8.523509 10.118265 10.793081 9.083994 10.098462 9.595890 8.620077 10.961001 9.095634 7.211737 9.268572 6.444323 9.934068 8.674072 7.293845 4.355610 2.840195 2.448839 2.452954 1.414059 1.414149 0.000000 6.718391 2.724253 2.730449 4.932510 3.196936 3.194884 1.108655 2.161653 3.501439 2.126009 2.127441 4.330432 4.362867 5.650613 3.705248 5.675264 6.223644 6.695703 8.141341 8.812644 9.004081 10.172592 10.340328 10.872917 0.000000 5.863475 2.674839 4.010657 6.003651 3.988258 4.500904 2.164941 1.103797 2.174249 2.699871 3.473525 3.412618 2.707448 4.594744 4.797999 4.099620 4.873471 6.192706 7.708433 8.491611 8.533027 9.894750 9.929735 10.548010 2.436137 0.000000 5.077223 3.986347 2.721878 6.043388 4.516697 4.034188 2.166665 1.103841 2.174829 3.470256 2.739546 2.688911 3.419441 4.082891 4.833686 4.593221 4.865841 5.010683 6.496128 7.093426 7.503211 8.501942 8.846430 9.292588 2.408831 1.790278 0.000000 2.783975 5.417381 2.775462 5.720890 5.021124 3.835462 3.474446 2.725604 2.171132 4.572352 3.056285 1.094724 3.436129 2.193277 4.787885 3.918400 3.457122 2.578804 4.077676 4.827577 5.048912 6.220380 6.393103 6.895459 4.209257 3.714635 2.457995 0.000000 5.322912 2.898869 5.379130 5.612872 3.795116 4.943398 3.504642 2.761865 2.179045 3.093291 4.534541 3.444739 1.095825 3.923413 4.702611 2.184727 3.446070 6.208984 7.619599 8.709651 8.066329 10.021685 9.466724 10.363911 4.287822 2.506891 3.749869 4.338706 0.000000 7.120346 2.518401 5.134727 2.530950 1.025474 3.285763 3.429376 4.447710 4.529573 2.082620 3.878827 5.405025 4.322565 5.996638 2.067402 5.049290 5.842617 7.695131 8.969209 10.075824 9.245840 11.281898 10.549480 11.500433 4.049844 4.641127 5.404907 5.910960 4.048922 0.000000 5.459744 5.132101 2.517999 2.528290 3.284829 1.025479 3.428022 4.450948 4.488598 3.877328 2.082381 4.303280 5.303529 4.982533 2.067649 5.864814 5.729889 5.278349 6.299074 7.101385 6.775511 8.193459 7.916596 8.562872 4.047876 5.395114 4.697776 4.090364 5.815413 4.111475 0.000000 4.547933 5.147799 6.770616 6.287394 5.244012 6.082649 5.489112 4.731933 3.443184 5.098559 6.030611 3.919263 2.179409 3.430323 5.753322 1.095442 2.166301 5.859932 6.971223 8.242047 7.021381 9.372077 8.316495 9.408833 6.462294 4.806708 5.547022 5.013772 2.514393 5.332093 6.702805 0.000000 2.563378 6.796207 6.613252 6.649938 6.290348 6.203065 6.250109 5.458050 3.935527 6.325597 6.223880 3.439961 3.455599 2.168581 6.251258 2.190433 1.094131 4.033101 4.805951 6.133202 4.643001 7.110098 5.869738 7.001614 7.296943 5.951249 5.934607 4.350745 4.363243 6.622107 6.478692 2.520789 0.000000 2.123519 7.725708 4.671979 7.495769 7.209084 5.797104 5.833472 4.996753 4.217596 6.898250 5.230536 2.862383 5.171603 2.767865 6.780144 5.108960 4.083998 1.109176 2.172361 2.687267 3.419870 4.080591 4.593394 4.862276 6.519714 5.872913 4.571698 2.364529 6.198553 8.048863 5.738895 6.108741 4.510582 0.000000 2.112267 7.237300 3.849717 6.060020 6.221137 4.524749 5.269325 4.897808 4.130109 6.219027 4.313537 2.777401 5.094847 2.710740 5.515112 5.048838 4.037181 1.111666 2.172638 3.036367 3.096112 4.300603 4.343311 4.833696 6.049772 5.931907 4.669754 2.282674 6.123465 7.055161 4.260548 6.057204 4.486557 1.797358 0.000000 4.072223 9.963594 6.120163 9.125897 9.228232 7.425505 7.851085 7.212781 6.613958 9.029061 6.963102 5.252824 7.625376 5.098954 8.557555 7.508598 6.361812 2.731054 2.182232 1.097501 3.440589 2.175523 3.917352 3.440583 8.409079 8.135612 6.619891 4.563964 8.653734 10.109191 7.079385 8.473972 6.570964 2.477436 3.133771 0.000000 2.458292 9.203708 6.864312 7.448976 8.019760 6.791721 7.786223 7.313041 6.063121 8.307945 6.996828 4.814991 6.381751 3.702672 7.308835 5.581625 4.210315 2.760303 2.170049 3.432171 1.093961 3.920511 2.184192 3.447448 8.752029 8.199599 7.366826 4.958485 7.451161 8.577365 6.482045 6.208369 3.812201 3.739666 3.225238 4.339511 0.000000 5.823364 12.275452 8.358248 10.871869 11.324374 9.433531 10.190477 9.633027 8.921104 11.291775 9.181903 7.515641 9.810799 7.090197 10.504480 9.477114 8.186335 4.706362 3.446789 2.176183 3.922336 1.095701 3.439147 2.180561 10.788474 10.575207 9.093610 6.932051 10.879196 12.154764 8.924506 10.344227 8.126881 4.777480 5.120859 2.500030 5.016152 0.000000 4.840317 11.678737 8.929971 9.518405 10.374574 8.954950 10.152799 9.719807 8.530913 10.735663 9.219766 7.226073 8.887800 6.170445 9.525962 8.043982 6.659632 4.730589 3.442666 3.915727 2.175143 3.438130 1.095854 2.178938 11.070656 10.635919 9.662673 7.208301 9.958746 10.924745 8.470011 8.593220 6.119315 5.545819 5.186273 5.013165 2.513924 4.346559 0.000000 6.119952 13.020538 9.549508 11.047089 11.819970 10.084860 11.171707 10.689360 9.711757 12.026063 10.137595 8.305225 10.339378 7.514252 10.922440 9.704743 8.313978 5.451208 3.935888 3.442445 3.446018 2.181154 2.182068 1.095694 11.940476 11.643565 10.377912 7.986850 11.434917 12.512393 9.519431 10.403494 7.957903 5.937608 5.905218 4.345540 4.354501 2.514457 2.513087 0.000000 0.4383593 0.1104151 0.1039936 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12908 LenP2D= 40579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.04981968233 -1103.76751834694 0.282301335389 -1104.39953845644 -0.632020109501 -1104.53406790563 -0.134529449189 -1104.54113127328 -0.007063367651 -1104.54723341700 -0.006102143720 -1104.54764321461 -0.000409797611 -1104.54766443059 -0.000021215972 -1104.54766818175 -0.000003751161 -1104.54750199690 0.000166184850 -1104.54750158955 0.000000407350 -1104.54750265719 -0.000001067646 -1104.54750279492 -0.000000137723 -1104.54750283159 -0.000000036668 -1104.54750283390 -0.000000002310 -1104.54750283400 -0.000000000105 -1104.54750283406 -0.000000000057 -1104.54750283 17 1.100366409713e+03 -6.463610671216e+03 2.315549370727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37394245e-01 -6.16938628e-02 4.56090297e-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 38 39 40 8 8 8 8 7 7 6 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 -0.010960477 -0.003588052 0.000698373 0.052701829 0.050838088 0.005049517 -0.042766880 -0.011542328 0.058592566 -0.009369256 -0.034701421 -0.056834179 -0.011715022 -0.003893746 0.009057513 0.010636987 0.011059762 -0.002925664 0.011095130 -0.006564492 0.011610209 0.001073632 0.014717759 0.017961173 0.006687718 -0.001034114 0.009504916 -0.037462449 -0.049562284 -0.016786753 0.032418346 -0.004696986 -0.055610160 -0.002902320 -0.000446883 0.000475457 0.005602276 0.004755849 -0.004645068 -0.001132812 0.006261506 -0.012197034 0.009188598 0.028616859 0.048658446 0.006742862 0.007212909 -0.009103653 -0.000192071 -0.000977859 0.001610012 0.000989695 0.004820717 -0.007144649 0.006046791 -0.001104682 0.009688371 0.001189703 -0.000319165 0.002950654 0.006011435 0.000851209 -0.008189771 -0.007798787 -0.002666979 0.007522399 -0.002121750 0.000160464 -0.008788650 -0.010453934 -0.001870832 -0.002003495 -0.007712363 0.003221306 -0.010024675 -0.001666761 -0.005815145 -0.003150522 0.001917839 -0.003209203 -0.005019817 -0.001621128 -0.002189326 0.004271547 0.004557074 0.001366989 0.001364691 -0.004723935 -0.001500174 0.006438508 0.005782918 0.005387343 0.000414650 0.000683753 0.002033745 -0.002378021 -0.003606145 0.000575628 -0.001956316 -0.001637588 -0.003603975 0.004125604 0.001303652 -0.002072090 0.003449687 0.002211098 0.000176785 0.005608214 0.000751642 0.000637877 -0.000136589 -0.003374643 -0.000746579 0.003327203 -0.001417177 0.000124377 -0.004392959 -0.004957483 -0.000712857 -0.001091731 0.058592566 0.015862736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.56578039104 -1104.56581627553 -0.000035884485 -1104.56581269754 0.000003577989 -1104.56581680324 -0.000004105698 -1104.56581687129 -0.000000068057 -1104.56581688873 -0.000000017434 -1104.56581689055 -0.000000001817 -1104.56581689068 -0.000000000137 -1104.56581689064 0.000000000039 -1104.56581689 9 1.099310704342e+03 -6.399974352169e+03 2.284285445683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798458 -18.784130 -18.782741 -18.781672 -14.081451 -14.080811 -10.080567 -10.052623 -10.051541 -9.972149 -9.965058 -9.963890 -9.930948 -9.928002 -9.921959 -9.914838 -9.912448 -9.910676 -9.910050 -9.909665 -9.908600 -9.908296 -9.906947 -9.905346 -1.021955 -0.994496 -0.992519 -0.975651 -0.907233 -0.871442 -0.792640 -0.781189 -0.760972 -0.714851 -0.696203 -0.678294 -0.673887 -0.651075 -0.633938 -0.622412 -0.619942 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79846 -18.78413 -18.78274 -18.78167 -14.08145 -14.08081 -10.08057 -10.05262 -10.05154 -9.97215 -9.96506 -9.96389 -9.93095 -9.92800 -9.92196 -9.91484 -9.91245 -9.91068 -9.91005 -9.90967 -9.90860 -9.90830 -9.90695 -9.90535 -1.02195 -0.99450 -0.99252 -0.97565 -0.90723 -0.87144 -0.79264 -0.78119 -0.76097 -0.71485 -0.69620 -0.67829 -0.67389 -0.65107 -0.63394 -0.62241 -0.61994 -0.56833 -0.55868 -0.54888 -0.53667 -0.52918 -0.52382 -0.48313 -0.47366 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.51562 0.25409 0.51149 0.23366 0.51331 0.26244 0.51055 0.26352 0.51603 0.25433 0.51307 0.22502 0.51610 0.25656 0.51597 0.25713 0.51583 0.25492 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 O O O O N N C 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 -0.283617 -0.213948 -0.222543 -0.216046 -0.370170 -0.370809 -0.295283 -0.595803 0.501298 0.188449 0.191483 -0.541345 -0.437611 0.364278 0.181201 -0.200416 -0.392635 -0.408284 0.420647 -0.414551 -0.389772 -0.224487 -0.218541 -0.239765 0.296008 0.259070 0.252721 0.276303 0.255899 0.369466 0.368456 0.230283 0.254851 0.224249 0.225933 0.229632 0.261908 0.227348 0.226892 0.229252 0.00000 -1.90505746e-01 -1.23913319e-01 4.08744305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4842 -0.3150 1.0389 1.1887 -134.8387 -146.3019 -137.1748 1.9860 1.1256 -5.9448 4.5998 -6.8634 2.2636 1.9860 1.1256 -5.9448 -131.2124 17.2182 -6.7867 10.6282 -53.4241 -1.4377 -24.9551 44.6395 -2.4697 -17.1626 -10469.9837 -1992.6352 -1272.8455 174.9168 -65.9078 218.2286 -34.8160 35.4811 18.7931 -2268.5611 -1801.9973 -604.1942 -64.2906 48.5445 135.4133 0 -1104.5658169 7.398E-9 1.021E-4 3.4198097,-5.1027748,1.6829651,1.4765793,0.8368639,-4.4198302 C01 [X(C18H16N2O4)] -0.1905057 -0.1239133 0.4087443 @ -0.000130227 0.000031238 0.000106689 0.000220449 0.000014056 0.000056931 -0.000088740 -0.000043038 0.000105018 -0.000179908 0.000121547 -0.000210423 -0.000117074 0.000123147 0.000063855 -0.000080888 0.000232875 -0.000039719 0.000162552 -0.000177662 0.000030994 -0.000063819 0.000136715 0.000037478 0.000045049 -0.000052798 0.000086318 -0.000319448 0.000065261 -0.000221937 0.000060655 -0.000024056 -0.000161311 0.000102493 0.000028578 0.000030556 -0.000017502 0.000019850 -0.000032930 0.000038771 0.000041137 -0.000136838 0.000468306 -0.000431029 0.000417867 0.000041742 0.000006565 0.000007236 -0.000006177 -0.000059889 0.000047663 0.000006820 -0.000018617 -0.000137705 -0.000015056 0.000031298 0.000092205 0.000004610 0.000005064 -0.000038617 0.000007204 -0.000038027 -0.000030160 -0.000026833 -0.000002038 0.000003844 0.000016009 0.000007815 -0.000033961 -0.000020171 -0.000018123 0.000010159 -0.000071090 0.000066735 -0.000008652 -0.000003141 -0.000024681 -0.000030559 -0.000003492 -0.000042562 -0.000025432 0.000016080 0.000004614 0.000023628 0.000026535 0.000004331 0.000011396 -0.000009835 0.000005236 -0.000010978 -0.000012234 0.000002035 -0.000009714 0.000001236 0.000004797 -0.000011668 -0.000016197 0.000007256 -0.000019077 -0.000011379 -0.000035358 0.000015841 0.000003037 -0.000000735 0.000009873 0.000010878 0.000006885 0.000025332 0.000007002 0.000008741 -0.000006270 -0.000014273 -0.000002746 0.000012761 -0.000009538 -0.000000656 -0.000021965 -0.000022406 -0.000003760 -0.000007728 308.20359999999977 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000192294 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20429.inp" -scrdir="/scratch/" chk=000192294-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192294 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 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000121 0.087209 0.027206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.8123449837 272 640 272 85 85 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 40 40 40 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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.206724 0.000000 5.197816 4.867056 0.000000 6.575624 4.651523 4.650817 0.000000 6.464329 2.314619 4.110810 2.337734 0.000000 5.453523 4.108278 2.314256 2.337485 2.369362 0.000000 5.779780 2.446977 2.447859 4.217811 2.502159 2.500375 0.000000 5.037369 3.019305 3.019664 5.359077 3.634079 3.635324 1.575867 0.000000 3.770082 3.663699 3.591392 5.211235 3.820947 3.791973 2.593592 1.522691 0.000000 6.418668 1.257491 3.776084 3.654922 1.405254 2.852586 1.530039 2.550470 3.140589 0.000000 5.282025 3.774343 1.258576 3.654576 2.854025 1.404448 1.529084 2.550905 3.097330 2.603134 0.000000 2.492905 4.951029 3.426293 5.461407 4.627268 3.903838 3.430849 2.544688 1.420246 4.215123 3.309153 0.000000 4.227495 3.550103 4.864882 5.394530 3.905057 4.547926 3.437486 2.554654 1.415993 3.360478 4.150402 2.451668 0.000000 1.402721 5.887676 4.617580 5.861319 5.363962 4.727370 4.672620 3.847249 2.455855 5.196345 4.459777 1.415977 2.827646 0.000000 6.057728 3.641202 3.642943 1.254068 1.407391 1.408870 2.963787 4.150153 4.172670 2.522173 2.523335 4.560872 4.505350 5.195888 0.000000 3.681407 4.776715 5.760904 5.800869 4.759241 5.269923 4.677345 3.852638 2.451384 4.534697 5.112231 2.823852 1.416256 2.438943 5.148622 0.000000 2.382582 5.819235 5.668295 6.025793 5.425579 5.355132 5.191592 4.364235 2.841641 5.334054 5.249140 2.458245 2.454492 1.417649 5.468169 1.407113 0.000000 1.472831 7.717627 4.720406 6.900367 6.906245 5.442390 5.894104 5.251302 4.306629 6.810400 5.144576 2.886795 5.135446 2.459508 6.337251 4.897312 3.732401 0.000000 2.430637 9.178178 5.981652 7.912165 8.214497 6.631455 7.347922 6.765060 5.797016 8.237841 6.478743 4.382138 6.530531 3.739833 7.512291 6.107217 4.805174 1.516435 0.000000 3.710704 10.148836 6.505556 8.968922 9.255202 7.497058 8.143667 7.547042 6.764278 9.192583 7.216618 5.352306 7.640040 4.931603 8.522782 7.340003 6.083114 2.531415 1.417005 0.000000 2.808499 9.742158 6.915582 8.052030 8.602341 7.154453 8.114069 7.607792 6.474253 8.806730 7.239658 5.122662 6.975824 4.179647 7.844716 6.305939 4.926795 2.557850 1.415935 2.444548 0.000000 4.854891 11.492005 7.787123 10.009885 10.489197 8.680545 9.496242 8.944387 8.125074 10.511940 8.504853 6.706772 8.939479 6.168102 9.676282 8.531351 7.212236 3.835985 2.456686 1.412706 2.826657 0.000000 4.202703 11.135356 8.135039 9.201163 9.920132 8.389576 9.472159 8.995539 7.884383 10.177652 8.526648 6.523869 8.377533 5.583017 9.087834 7.657695 6.265138 3.851393 2.452378 2.819897 1.413016 2.444120 0.000000 5.055903 11.944779 8.523509 10.118264 10.793081 9.083994 10.098462 9.595890 8.620077 10.961001 9.095634 7.211738 9.268573 6.444323 9.934067 8.674072 7.293845 4.355611 2.840195 2.448839 2.452954 1.414059 1.414149 0.000000 6.718391 2.724252 2.730450 4.932509 3.196935 3.194884 1.108655 2.161654 3.501439 2.126008 2.127442 4.330432 4.362867 5.650613 3.705248 5.675264 6.223644 6.695703 8.141342 8.812644 9.004082 10.172592 10.340328 10.872918 0.000000 5.863474 2.674839 4.010657 6.003650 3.988258 4.500904 2.164940 1.103797 2.174249 2.699871 3.473525 3.412617 2.707448 4.594744 4.797999 4.099620 4.873470 6.192705 7.708433 8.491611 8.533027 9.894750 9.929734 10.548010 2.436137 0.000000 5.077223 3.986347 2.721878 6.043388 4.516697 4.034188 2.166665 1.103841 2.174830 3.470256 2.739547 2.688911 3.419441 4.082892 4.833687 4.593221 4.865841 5.010682 6.496128 7.093426 7.503212 8.501943 8.846431 9.292588 2.408831 1.790278 0.000000 2.783974 5.417382 2.775462 5.720890 5.021125 3.835462 3.474446 2.725605 2.171132 4.572353 3.056286 1.094725 3.436130 2.193277 4.787886 3.918400 3.457123 2.578803 4.077676 4.827577 5.048912 6.220380 6.393103 6.895459 4.209257 3.714636 2.457995 0.000000 5.322912 2.898870 5.379130 5.612872 3.795116 4.943399 3.504642 2.761865 2.179045 3.093291 4.534542 3.444739 1.095824 3.923413 4.702611 2.184726 3.446070 6.208984 7.619599 8.709651 8.066330 10.021685 9.466723 10.363911 4.287821 2.506891 3.749869 4.338707 0.000000 7.120347 2.518401 5.134727 2.530951 1.025475 3.285764 3.429376 4.447710 4.529574 2.082620 3.878827 5.405025 4.322565 5.996639 2.067403 5.049289 5.842617 7.695131 8.969210 10.075825 9.245841 11.281899 10.549480 11.500434 4.049844 4.641127 5.404908 5.910961 4.048922 0.000000 5.459744 5.132101 2.518000 2.528289 3.284829 1.025478 3.428022 4.450948 4.488598 3.877327 2.082380 4.303280 5.303529 4.982532 2.067648 5.864814 5.729889 5.278348 6.299074 7.101385 6.775512 8.193459 7.916596 8.562872 4.047876 5.395113 4.697777 4.090365 5.815413 4.111475 0.000000 4.547933 5.147799 6.770616 6.287394 5.244012 6.082649 5.489111 4.731933 3.443184 5.098559 6.030611 3.919263 2.179409 3.430323 5.753322 1.095442 2.166301 5.859932 6.971223 8.242046 7.021381 9.372078 8.316495 9.408834 6.462294 4.806707 5.547022 5.013773 2.514393 5.332093 6.702805 0.000000 2.563378 6.796207 6.613252 6.649937 6.290348 6.203065 6.250109 5.458049 3.935527 6.325596 6.223879 3.439960 3.455599 2.168582 6.251258 2.190433 1.094131 4.033101 4.805951 6.133201 4.643002 7.110099 5.869737 7.001614 7.296943 5.951248 5.934607 4.350745 4.363242 6.622107 6.478692 2.520790 0.000000 2.123519 7.725708 4.671978 7.495768 7.209084 5.797103 5.833472 4.996752 4.217596 6.898249 5.230535 2.862383 5.171604 2.767864 6.780143 5.108960 4.083998 1.109176 2.172362 2.687267 3.419871 4.080591 4.593394 4.862276 6.519714 5.872912 4.571698 2.364528 6.198552 8.048864 5.738895 6.108741 4.510582 0.000000 2.112267 7.237301 3.849717 6.060019 6.221137 4.524749 5.269326 4.897808 4.130110 6.219027 4.313536 2.777401 5.094848 2.710740 5.515111 5.048838 4.037181 1.111666 2.172638 3.036367 3.096113 4.300604 4.343310 4.833696 6.049772 5.931907 4.669755 2.282674 6.123465 7.055161 4.260548 6.057204 4.486557 1.797358 0.000000 4.072223 9.963594 6.120163 9.125897 9.228232 7.425505 7.851085 7.212781 6.613959 9.029061 6.963101 5.252824 7.625376 5.098954 8.557555 7.508598 6.361812 2.731054 2.182232 1.097501 3.440589 2.175523 3.917352 3.440583 8.409080 8.135611 6.619891 4.563964 8.653734 10.109191 7.079385 8.473972 6.570964 2.477436 3.133771 0.000000 2.458293 9.203708 6.864312 7.448976 8.019760 6.791721 7.786224 7.313041 6.063121 8.307945 6.996828 4.814992 6.381751 3.702672 7.308835 5.581625 4.210315 2.760304 2.170049 3.432170 1.093960 3.920511 2.184191 3.447448 8.752030 8.199598 7.366826 4.958485 7.451162 8.577366 6.482045 6.208370 3.812201 3.739666 3.225238 4.339511 0.000000 5.823364 12.275452 8.358248 10.871868 11.324374 9.433531 10.190477 9.633027 8.921104 11.291774 9.181902 7.515641 9.810799 7.090196 10.504480 9.477114 8.186335 4.706362 3.446788 2.176183 3.922336 1.095700 3.439147 2.180561 10.788474 10.575207 9.093610 6.932050 10.879196 12.154764 8.924506 10.344227 8.126880 4.777480 5.120858 2.500029 5.016152 0.000000 4.840318 11.678737 8.929971 9.518404 10.374574 8.954950 10.152800 9.719808 8.530914 10.735663 9.219766 7.226073 8.887800 6.170445 9.525963 8.043983 6.659633 4.730590 3.442666 3.915727 2.175143 3.438130 1.095854 2.178938 11.070657 10.635919 9.662674 7.208301 9.958746 10.924745 8.470011 8.593220 6.119315 5.545820 5.186273 5.013165 2.513924 4.346559 0.000000 6.119953 13.020539 9.549508 11.047088 11.819970 10.084860 11.171707 10.689361 9.711757 12.026063 10.137595 8.305226 10.339378 7.514252 10.922440 9.704744 8.313978 5.451208 3.935888 3.442445 3.446018 2.181154 2.182068 1.095694 11.940477 11.643565 10.377912 7.986850 11.434917 12.512393 9.519431 10.403495 7.957903 5.937609 5.905218 4.345540 4.354501 2.514457 2.513087 0.000000 C18H16N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,16,20,21,13,17,12,8,18,19,9,14,7,10,11,15,5,6,2,3,4,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s5s7;s3s6s7;s9;s9;s1s12;s4s5s6;s13;s14s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s12;s13;s5;s6;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4383593 0.1104151 0.1039936 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= 15576 NPrTT= 80752 LenC2= 12908 LenP2D= 40579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.06432062296 -1103.61855375744 0.445766865519 -1104.29670480558 -0.678151048134 -1104.55425724189 -0.257552436317 -1104.55888227182 -0.004625029925 -1104.56517171444 -0.006289442619 -1104.56567233576 -0.000500621321 -1104.56573050961 -0.000058173850 -1104.56574470796 -0.000014198356 -1104.56577032123 -0.000025613270 -1104.56576701120 0.000003310032 -1104.56577135902 -0.000004347823 -1104.56577136248 -0.000000003458 -1104.56577143132 -0.000000068843 -1104.56577144578 -0.000000014459 -1104.56577144623 -0.000000000442 -1104.56577144633 -0.000000000102 -1104.56577144634 -0.000000000009 -1104.56577145 18 1.099311064238e+03 -6.399974740830e+03 2.284285560162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447818. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.56D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.56D+02 2.29D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.23D-01 1.07D-01. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.16D-04 4.25D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.26D-07 5.75D-05. 16 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.84D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.64D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.415 -38.737 165.315 5.756 16.756 201.230 463.378 -98.459 295.995 17.894 48.308 442.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4211.500S 2017-10-19T05:31:00.000+02:00 -18.79846 -18.78413 -18.78273 -18.78168 -14.08146 -14.08080 -10.08057 -10.05262 -10.05154 -9.97215 -9.96506 -9.96388 -9.93094 -9.92799 -9.92196 -9.91483 -9.91245 -9.91068 -9.91005 -9.90965 -9.90860 -9.90830 -9.90694 -9.90535 -1.02196 -0.99450 -0.99252 -0.97565 -0.90723 -0.87145 -0.79264 -0.78119 -0.76097 -0.71485 -0.69620 -0.67829 -0.67388 -0.65108 -0.63393 -0.62242 -0.61994 -0.56832 -0.55868 -0.54888 -0.53667 -0.52918 -0.52382 -0.48313 -0.47366 -0.47060 -0.46638 -0.44468 -0.43363 -0.43047 -0.42562 -0.41523 -0.41254 -0.40002 -0.39857 -0.39609 -0.39123 -0.39057 -0.38889 -0.37483 -0.37403 -0.36645 -0.35188 -0.34867 -0.34065 -0.32640 -0.32021 -0.31665 -0.30718 -0.30430 -0.28639 -0.28228 -0.27797 -0.27425 -0.27283 -0.26149 -0.23417 -0.23283 -0.22856 -0.22353 -0.20104 -0.10618 -0.07234 -0.04976 -0.04135 -0.04045 -0.03361 -0.01475 0.03682 0.04711 0.05910 0.07642 0.07955 0.09058 0.09112 0.09355 0.10050 0.10785 0.11737 0.12050 0.12518 0.13033 0.13522 0.13869 0.13969 0.14204 0.14628 0.15316 0.15685 0.15984 0.16436 0.17053 0.17874 0.18377 0.18608 0.19498 0.20307 0.21514 0.21709 0.22400 0.23550 0.24267 0.24416 0.25771 0.26331 0.26543 0.26934 0.27749 0.27945 0.28730 0.29232 0.29868 0.30432 0.31037 0.31905 0.32405 0.33181 0.33534 0.33895 0.34509 0.34663 0.35062 0.35445 0.36331 0.36538 0.37106 0.37600 0.37708 0.38705 0.39006 0.39700 0.39880 0.40117 0.40222 0.41205 0.41497 0.41831 0.42590 0.42883 0.43138 0.44025 0.44170 0.45806 0.46415 0.47087 0.47296 0.47915 0.48015 0.48583 0.49325 0.51356 0.52345 0.53496 0.53696 0.55822 0.55916 0.56889 0.58944 0.59583 0.60364 0.61292 0.62164 0.62759 0.63211 0.64369 0.65428 0.66065 0.66400 0.68915 0.70951 0.71384 0.73936 0.74645 0.75225 0.76261 0.78339 0.78850 0.79608 0.81023 0.81716 0.82915 0.84271 0.85228 0.86226 0.88713 0.89448 0.90327 0.91374 0.93431 0.93507 0.94672 0.95455 0.95618 0.96864 0.97294 0.98690 1.00170 1.02630 1.05049 1.06054 1.08389 1.09411 1.12435 1.13631 1.15101 1.15867 1.16381 1.17787 1.19199 1.24883 1.25453 1.27095 1.30777 1.31192 1.32466 1.35294 1.38878 1.41652 1.47728 1.50631 1.60628 1.65997 1.73690 1.81359 22.26887 22.30908 22.33372 22.41690 22.45433 22.51793 22.54555 22.55258 22.55327 22.59896 22.60644 22.63653 22.65482 22.66120 22.67658 22.70906 22.77340 22.78869 31.41054 31.44778 41.49471 41.51646 41.55124 41.56480 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 O O O O N N C 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 -0.283617 -0.213861 -0.222545 -0.216038 -0.370042 -0.370652 -0.294924 -0.595806 0.501402 0.188112 0.191288 -0.540981 -0.437803 0.364128 0.181056 -0.200278 -0.392749 -0.408223 0.420670 -0.414624 -0.389747 -0.224425 -0.218556 -0.239788 0.295948 0.259016 0.252688 0.276197 0.255924 0.369472 0.368458 0.230215 0.254859 0.224245 0.225933 0.229626 0.261905 0.227325 0.226904 0.229286 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.283617 -0.213861 -0.222545 -0.216038 -0.000570 -0.002194 0.001024 -0.084102 0.501402 0.188112 0.191288 -0.264784 -0.181878 0.364128 0.181056 0.029938 -0.137890 0.041955 0.420670 -0.184998 -0.127842 0.002900 0.008349 -0.010503 0.00000 1.85053796e-01 -2.01452054e-01 -3.79375613e-01 2.70415388e+02 -3.87369886e+01 1.65315174e+02 5.75588222e+00 1.67555339e+01 2.01229847e+02 -10.7199 -6.8463 -4.1136 0.0003 0.0008 0.0009 2.9037 12.6488 23.3377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9253 12.5437 23.0899 30.3155 45.3362 67.8943 71.7643 102.1378 132.8258 144.2616 157.3641 188.5213 214.6568 221.1975 243.7305 286.0611 354.8085 357.2487 359.4907 367.6758 401.8439 444.1100 453.5801 457.4871 477.2053 490.6924 517.8373 528.1977 576.0776 588.9637 609.6067 613.6977 621.2727 639.4393 687.4843 698.3787 701.5931 719.8257 743.6145 750.2881 752.0568 788.7451 804.9908 819.1297 845.1105 855.4841 863.0312 881.1549 903.8509 912.4138 926.5900 975.8050 978.7617 979.6566 984.6637 988.9644 989.9836 995.8595 1002.3129 1013.2236 1023.3687 1028.5349 1085.0659 1086.9208 1152.5373 1172.5901 1174.5258 1175.6090 1180.0675 1187.2400 1207.0445 1226.5983 1248.5328 1255.0673 1282.7042 1309.3385 1316.1319 1316.5327 1336.3297 1359.5151 1361.7872 1378.3955 1379.9195 1388.5507 1393.3896 1436.7005 1443.2238 1465.4555 1467.6059 1483.8229 1489.0751 1596.0819 1600.7031 1606.5304 1619.1112 1624.6015 1655.7030 1679.8175 2937.6555 2998.9084 3001.0428 3024.4695 3087.5757 3115.3582 3128.6548 3131.9692 3142.4250 3149.9289 3154.0266 3159.2121 3171.6236 3171.7737 3519.7026 3521.5030 3.8250 8.0756 9.2493 7.2108 4.9731 5.4789 7.3765 3.9981 5.6797 6.1903 10.8385 5.7341 3.8172 4.1709 4.8531 3.7281 4.1447 3.7580 6.6986 7.6912 2.8338 5.5925 3.2768 3.4391 8.8910 3.6451 5.0250 6.1469 3.8434 7.2239 6.3752 6.4636 6.1764 3.0570 2.8230 2.5052 2.2175 4.6054 1.6227 1.7383 2.3123 1.7404 1.5525 4.0287 2.7261 1.2516 2.7173 1.8391 1.5015 1.3920 3.3648 4.7043 1.3458 1.4072 3.8586 4.0094 6.0254 1.3494 2.7988 1.7217 3.1872 2.1569 1.5763 1.5862 1.5375 1.0542 1.2625 1.2714 1.4980 1.1151 1.2717 1.8294 2.1151 3.0658 1.8547 1.6693 1.5020 1.5094 1.8219 1.8240 8.3025 1.4652 2.3297 6.9573 3.8429 2.4646 2.3973 1.1658 1.1659 2.2767 2.1307 6.1675 6.6085 6.0003 6.0632 6.7970 8.6754 5.5853 1.0577 1.1029 1.0798 1.0613 1.1044 1.0876 1.0868 1.0871 1.0928 1.0928 1.0912 1.0971 1.0978 1.0983 1.0758 1.0782 0.0002 0.0007 0.0029 0.0039 0.0060 0.0149 0.0224 0.0246 0.0590 0.0759 0.1581 0.1201 0.1036 0.1202 0.1699 0.1797 0.3074 0.2826 0.5100 0.6126 0.2696 0.6499 0.3972 0.4241 1.1929 0.5171 0.7939 1.0104 0.7515 1.4764 1.3959 1.4343 1.4046 0.7364 0.7861 0.7199 0.6431 1.4060 0.5287 0.5765 0.7706 0.6379 0.5927 1.5926 1.1472 0.5397 1.1925 0.8413 0.7227 0.6828 1.7021 2.6392 0.7596 0.7957 2.2042 2.3104 3.4793 0.7885 1.6567 1.0414 1.9666 1.3444 1.0935 1.1041 1.2033 0.8540 1.0262 1.0353 1.2291 0.9260 1.0917 1.6216 1.9426 2.8453 1.7980 1.6861 1.5329 1.5414 1.9169 1.9863 9.0715 1.6402 2.6137 7.9034 4.3959 2.9973 2.9420 1.4751 1.4795 2.9534 2.7836 9.2569 9.9764 9.1243 9.3649 10.5696 14.0122 9.2859 5.3779 5.8440 5.7297 5.7198 6.2030 6.2190 6.2680 6.2829 6.3579 6.3884 6.3956 6.4512 6.5062 6.5098 7.8522 7.8779 0.2862 0.0420 1.1477 0.4289 0.0056 0.3846 2.1821 3.9130 2.3716 0.1376 13.0205 0.9184 2.7978 1.8450 0.2242 1.0821 21.6521 6.0910 16.5939 5.0833 0.6687 8.2537 20.5162 14.6557 12.4214 6.9232 1.6816 0.4367 3.9764 1.3004 1.2324 1.5718 4.6071 2.2056 25.9669 26.0632 28.7576 17.6741 34.4938 23.4054 55.8459 229.9671 33.5936 4.0072 10.7410 0.1165 10.7333 38.1454 0.7406 2.3586 4.7403 35.2110 1.9770 0.5445 1.3072 26.5424 0.0988 0.5870 33.8997 1.7672 24.7712 4.2752 9.6534 6.0745 32.7750 0.6503 1.5137 55.1078 76.8116 0.3575 5.4530 2.9734 53.0066 174.6461 37.1801 93.2684 36.7790 41.2992 131.6353 29.5723 191.3488 6.3129 9.6833 5.4435 33.2133 54.6196 12.8905 36.5969 42.0392 4.1958 32.8555 5.4204 18.3849 154.6594 3.2696 295.3504 114.0891 525.0704 22.4976 26.5833 2.7271 16.6566 2.6296 9.0016 0.7793 5.4980 28.0866 17.2673 1.0873 33.7857 5.3413 12.5140 83.8538 41.0107 8 8 8 8 7 7 6 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 0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.03 0.03 0.02 0.05 0.04 0.01 0.02 0.02 0.00 0.01 0.03 0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.01 0.03 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 0.01 0.00 -0.03 0.00 0.00 -0.01 0.08 0.21 -0.06 -0.09 -0.22 0.06 0.07 0.21 -0.04 -0.09 -0.22 0.08 -0.01 -0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 0.03 0.02 0.01 0.01 0.04 0.01 0.01 -0.04 0.01 0.02 -0.05 0.01 -0.01 -0.03 0.00 0.00 -0.03 0.15 0.39 -0.11 -0.15 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