Gaussian 09 GINC-KIMIK2030 CBGUSER 000075729 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8212.inp" -scrdir="/scratch/" chk=000075729.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000075729 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 19 19 20 20 20 21 21 10 11 8 14 9 33 15 18 13 34 18 8 9 13 17 10 14 11 12 11 22 23 16 18 24 15 25 26 27 16 28 19 29 30 31 32 20 21 35 36 37 38 39 1.4363 1.4278 1.4373 1.4276 1.4235 0.9687 1.44 1.3761 1.4226 0.9724 1.22 1.5527 1.6189 1.5574 1.5568 1.5174 1.5195 1.5238 1.5596 1.4996 1.0805 1.0775 1.5274 1.5169 1.0953 1.5378 1.077 1.0779 1.0842 1.5228 1.0955 1.4901 1.1017 1.095 1.0965 1.0936 1.4999 1.3412 1.0935 1.0951 1.0954 1.0876 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 9 15 13 8 8 8 9 9 13 2 2 7 7 10 3 3 3 7 7 11 1 1 8 8 11 1 1 9 9 10 9 9 9 16 16 18 5 5 5 7 7 15 2 2 8 8 26 4 4 4 13 13 16 12 12 12 15 15 19 7 7 7 30 30 31 4 4 6 16 16 20 19 19 19 35 35 36 19 19 38 3 4 5 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 33 18 34 9 13 17 13 17 17 7 10 10 14 14 7 11 12 11 12 12 8 22 11 22 22 9 23 10 23 23 16 18 24 18 24 24 7 15 25 15 25 25 26 27 26 27 27 13 16 28 16 28 28 15 19 29 19 29 29 30 31 32 31 32 32 6 12 12 20 21 21 35 36 37 36 37 37 38 39 39 109.3155 108.2296 107.8871 101.539 117.8896 108.7713 110.4776 110.9001 107.1849 114.9812 116.3212 108.3626 126.7328 122.0003 111.0226 108.1546 109.5611 106.3831 112.5646 108.9989 116.5515 118.2317 108.608 120.2898 119.1055 117.5479 119.2466 108.0818 117.752 121.6498 114.6061 110.148 112.325 97.8132 110.6845 110.3538 113.1722 109.2796 100.3915 115.2647 103.6681 114.0691 118.3086 117.3434 121.5847 117.9025 112.9837 110.4126 102.1243 107.9407 111.5557 111.9862 112.3204 98.1537 117.3448 108.4101 117.0991 107.8835 107.3155 112.5672 110.5726 112.5927 106.6249 107.3816 106.7441 125.0415 108.259 126.6558 116.1647 121.9117 121.9236 111.4909 110.1096 111.9857 108.2565 107.3916 107.4329 119.2582 125.6153 113.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 33 33 33 18 18 18 15 15 34 34 34 9 9 9 13 13 13 17 17 17 8 8 8 13 13 13 17 17 17 8 8 8 9 9 9 17 17 17 8 8 8 9 9 9 13 13 13 2 2 2 7 7 7 14 14 14 7 7 10 10 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 8 8 22 22 9 9 9 18 18 18 24 24 24 9 9 16 16 24 24 5 5 5 7 7 7 25 25 25 4 4 4 13 13 13 28 28 28 12 12 15 15 29 29 16 16 16 21 21 21 16 16 20 20 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 9 9 9 15 15 15 18 18 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 7 11 12 13 16 28 6 12 7 15 25 2 10 14 2 10 14 2 10 14 3 11 12 3 11 12 3 11 12 5 15 25 5 15 25 5 15 25 30 31 32 30 31 32 30 31 32 1 11 22 1 11 22 1 11 22 26 27 26 27 1 10 23 1 10 23 1 10 23 16 18 24 16 18 24 16 18 24 9 23 9 23 15 19 29 15 19 29 15 19 29 4 6 4 6 4 6 4 16 28 4 16 28 4 16 28 12 19 29 12 19 29 12 19 29 20 21 20 21 20 21 35 36 37 35 36 37 38 39 38 39 -43.0355 -159.3963 81.9117 -91.4499 27.2951 145.8407 -178.5727 3.7018 174.1192 -55.9727 64.2538 156.9529 24.8813 -135.9236 -82.2479 145.6805 -15.1244 39.9561 -92.1155 107.0796 -142.964 -25.5179 93.798 91.1719 -151.382 -32.0661 -27.5267 89.9194 -150.7648 46.7331 -80.0756 154.552 162.7878 35.9791 -89.3933 -76.2756 156.9157 31.5432 175.3539 -65.508 53.7983 64.503 -176.3589 -57.0526 -56.1659 62.9722 -177.7215 -84.0487 -147.0352 70.6802 47.3009 -15.6856 -157.9702 -150.8014 146.2121 3.9275 7.233 154.8235 -151.1773 -3.5868 73.081 136.5919 -80.703 -46.2537 17.2572 159.9623 -167.8703 -104.3594 38.3457 -70.1848 -179.2894 57.2631 53.8653 -55.2394 -178.6868 171.6474 62.5427 -60.9047 -1.5208 -142.4778 141.2813 0.3243 -70.0445 56.2664 177.9533 46.3943 172.7051 -65.608 161.6762 -72.0129 49.674 87.2386 -90.4401 -32.6305 149.6908 -148.173 34.1484 -76.3567 170.8151 43.9549 52.4027 -60.4254 172.7144 172.203 59.3748 -67.4854 -46.416 -172.8983 66.0089 71.516 -54.9662 -176.0591 -161.8058 71.7119 -49.3809 61.8807 -118.146 178.2387 -1.788 -60.3715 119.6018 -60.388 59.7904 179.2548 119.6387 -120.1829 -0.7185 178.0411 -16.2478 -1.9871 163.7239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12372 LenP2D= 41265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00298 0.00658 0.00704 0.00838 0.01136 0.01295 0.01445 0.01569 0.01663 0.01930 0.02161 0.02268 0.02426 0.02552 0.02833 0.02904 0.03023 0.03525 0.03668 0.04200 0.04426 0.04528 0.04840 0.04902 0.05253 0.05316 0.05333 0.05545 0.05620 0.05862 0.06460 0.06974 0.07113 0.07147 0.07301 0.07502 0.07678 0.07989 0.08884 0.09038 0.10355 0.11877 0.12308 0.13308 0.13687 0.13749 0.14780 0.15509 0.15659 0.15904 0.15987 0.16002 0.16004 0.16028 0.16061 0.16081 0.16201 0.16576 0.16902 0.17209 0.17682 0.18823 0.19609 0.20153 0.22029 0.22785 0.24565 0.24747 0.24969 0.25674 0.26423 0.26730 0.26885 0.27733 0.28273 0.29053 0.29246 0.29439 0.30243 0.30988 0.31637 0.32427 0.33090 0.33526 0.33827 0.34088 0.34195 0.34205 0.34239 0.34300 0.34425 0.34571 0.34920 0.35103 0.35554 0.35816 0.35926 0.36172 0.36289 0.36582 0.37172 0.38107 0.41519 0.42666 0.44159 0.46364 0.52787 0.53629 0.58584 0.95107 RFO step: Lambda=-5.62172085D-07. 1 2 3 0.00109310 0.00000201 0.00000000 0.00000206 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.86561 2.83814 2.85979 2.87623 2.75905 1.87922 2.85769 2.68080 2.77213 1.88252 2.34390 2.95270 3.02674 2.95888 2.94372 2.84802 2.83542 2.89757 2.97983 2.83148 2.06542 2.06746 2.95538 2.90769 2.08055 2.90965 2.09581 2.06305 2.07243 2.93562 2.07859 2.88425 2.10162 2.08733 2.08873 2.07617 2.87860 2.57411 2.08894 2.09328 2.08388 2.07118 2.06883 1.90667 1.87554 1.90954 1.78497 2.01790 1.88479 1.96579 1.94131 1.86841 2.03267 2.09871 1.87832 2.23501 2.04745 1.99944 1.87619 1.90478 1.82842 1.95231 1.89751 2.01260 2.00900 1.87784 2.10774 2.15786 1.99725 2.01668 1.90957 2.08523 2.15834 1.95748 1.93469 1.89681 1.74702 1.99878 1.92552 1.97587 1.88481 1.87855 2.01390 1.84955 1.85246 2.01320 1.98813 2.09145 2.05576 2.04052 1.92727 1.76104 1.84770 1.96796 1.92937 2.01817 1.70894 2.07110 1.84503 2.12958 1.85006 1.83425 1.93057 1.91526 1.94018 1.88759 1.89274 1.89632 2.13250 1.88645 2.26423 1.99305 2.16800 2.11502 1.94959 1.92726 1.94282 1.86883 1.88947 1.88297 2.10579 2.15192 2.02484 -0.98991 -3.01384 1.21426 -1.51768 0.56756 2.67670 3.09092 -0.04938 0.35022 2.60223 -1.68784 2.91227 0.49570 -2.11041 -1.22847 2.63815 0.03204 0.86320 -1.55336 2.12372 -2.51424 -0.46290 1.58961 1.59156 -2.64028 -0.58777 -0.50605 1.54529 -2.68538 0.71511 -1.46891 2.77016 2.75858 0.57457 -1.46955 -1.38548 2.71369 0.66957 3.08027 -1.12169 0.97645 1.13489 -3.06707 -0.96892 -1.01940 1.06182 -3.12322 -1.60373 -2.72496 0.94227 0.78019 -0.34104 -2.95699 -2.83061 2.33134 -0.28461 0.03102 2.70347 -2.53140 0.14104 1.26409 2.41301 -1.23549 -0.86973 0.27919 2.91388 -2.95931 -1.81038 0.82431 -1.22437 3.12230 1.00337 1.00657 -0.92995 -3.04887 3.01721 1.08069 -1.03823 0.03073 -2.57824 2.62797 0.01900 -1.25809 1.06871 3.11989 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-0.00134 -0.00116 -0.00112 -0.00098 0.00053 0.00082 0.00011 0.00040 2.86530 2.83778 2.85990 2.87632 2.75912 1.87926 2.85766 2.68046 2.77221 1.88258 2.34387 2.95280 3.02640 2.95852 2.94360 2.84808 2.83529 2.89748 2.97956 2.83139 2.06536 2.06742 2.95573 2.90805 2.08049 2.90968 2.09582 2.06296 2.07233 2.93532 2.07862 2.88404 2.10159 2.08719 2.08869 2.07620 2.87871 2.57400 2.08891 2.09317 2.08387 2.07110 2.06875 1.90643 1.87551 1.90930 1.78502 2.01805 1.88509 1.96544 1.94115 1.86845 2.03241 2.09888 1.87810 2.23510 2.04773 1.99913 1.87636 1.90477 1.82826 1.95244 1.89771 2.01243 2.00912 1.87786 2.10772 2.15793 1.99769 2.01632 1.90957 2.08515 2.15845 1.95751 1.93513 1.89698 1.74661 1.99865 1.92539 1.97569 1.88499 1.87810 2.01412 1.84938 1.85283 2.01341 1.98852 2.09111 2.05560 2.04058 1.92704 1.76111 1.84765 1.96815 1.92954 2.01797 1.70877 2.07128 1.84482 2.12975 1.85009 1.83419 1.93041 1.91588 1.94005 1.88773 1.89264 1.89594 2.13259 1.88649 2.26411 1.99295 2.16813 2.11494 1.94938 1.92735 1.94281 1.86892 1.88945 1.88304 2.10586 2.15175 2.02495 -0.99328 -3.01695 1.21083 -1.51796 0.56744 2.67638 3.09094 -0.04876 0.34444 2.59676 -1.69301 2.91236 0.49605 -2.11041 -1.22870 2.63817 0.03172 0.86333 -1.55298 2.12375 -2.51498 -0.46370 1.58903 1.59082 -2.64109 -0.58836 -0.50648 1.54480 -2.68566 0.71583 -1.46847 2.77011 2.75920 0.57490 -1.46969 -1.38527 2.71362 0.66902 3.07887 -1.12262 0.97537 1.13336 -3.06813 -0.97014 -1.02042 1.06127 -3.12392 -1.60306 -2.72421 0.94286 0.78037 -0.34078 -2.95689 -2.83017 2.33186 -0.28425 0.03180 2.70324 -2.53087 0.14058 1.26463 2.41360 -1.23482 -0.86882 0.28014 2.91491 -2.95857 -1.80961 0.82517 -1.22359 3.12330 1.00414 1.00704 -0.92926 -3.04842 3.01768 1.08138 -1.03778 0.03001 -2.57899 2.62738 0.01839 -1.25787 1.06914 3.12018 0.79442 3.12143 -1.11071 2.85292 -1.10326 0.94779 1.58526 -1.55426 -0.48358 2.66008 -2.59556 0.54811 -1.23625 3.09167 0.80244 0.99419 -0.96107 3.03288 3.03685 1.08158 -1.20765 -0.83428 -3.12359 1.06652 1.22132 -1.06799 3.12212 -2.81779 1.17609 -0.91699 0.97550 -2.29355 3.10136 -0.16768 -1.08113 1.93301 -1.12215 0.95557 3.04676 2.14260 -2.06287 0.02832 -3.04062 0.06142 -0.03497 3.06707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000029 0.007002 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168532e-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 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 19 19 20 20 20 21 21 10 11 8 14 9 33 15 18 13 34 18 8 9 13 17 10 14 11 12 11 22 23 16 18 24 15 25 26 27 16 28 19 29 30 31 32 20 21 35 36 37 38 39 1.5164 1.5019 1.5133 1.522 1.46 0.9944 1.5122 1.4186 1.4669 0.9962 1.2403 1.5625 1.6017 1.5658 1.5577 1.5071 1.5004 1.5333 1.5769 1.4984 1.093 1.0941 1.5639 1.5387 1.101 1.5397 1.1091 1.0917 1.0967 1.5535 1.0999 1.5263 1.1121 1.1046 1.1053 1.0987 1.5233 1.3622 1.1054 1.1077 1.1027 1.096 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 15 13 8 8 8 9 9 13 2 2 7 7 10 3 3 3 7 7 11 1 1 8 8 11 1 1 9 9 10 9 9 9 16 16 18 5 5 5 7 7 15 2 2 8 8 26 4 4 4 13 13 16 12 12 12 15 15 19 7 7 7 30 30 31 4 4 6 16 16 20 19 19 19 35 35 36 19 19 38 3 4 5 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 33 18 34 9 13 17 13 17 17 7 10 10 14 14 7 11 12 11 12 12 8 22 11 22 22 9 23 10 23 23 16 18 24 18 24 24 7 15 25 15 25 25 26 27 26 27 27 13 16 28 16 28 28 15 19 29 19 29 29 30 31 32 31 32 32 6 12 12 20 21 21 35 36 37 36 37 37 38 39 39 109.244 107.4604 109.4085 102.2712 115.6173 107.9906 112.6315 111.2288 107.0523 116.4631 120.247 107.62 128.0569 117.3104 114.5596 107.4977 109.136 104.7608 111.8591 108.7194 115.3137 115.1074 107.5923 120.7644 123.636 114.4341 115.5471 109.4105 119.4748 123.6637 112.1551 110.8495 108.6795 100.0967 114.5217 110.3239 113.2092 107.9917 107.6332 115.3882 105.9715 106.1379 115.3481 113.9113 119.8314 117.7864 116.9133 110.4245 100.9001 105.8656 112.7556 110.545 115.6324 97.9148 118.6652 105.7125 122.0159 106.0006 105.0951 110.6137 109.7362 111.1642 108.1511 108.4462 108.6513 122.1834 108.0857 129.7309 114.1932 124.2172 121.1816 111.7032 110.4239 111.3156 107.076 108.2589 107.8861 120.6527 123.296 116.0149 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 33 33 33 18 18 18 15 15 34 34 34 9 9 9 13 13 13 17 17 17 8 8 8 13 13 13 17 17 17 8 8 8 9 9 9 17 17 17 8 8 8 9 9 9 13 13 13 2 2 2 7 7 7 14 14 14 7 7 10 10 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 8 8 22 22 9 9 9 18 18 18 24 24 24 9 9 16 16 24 24 5 5 5 7 7 7 25 25 25 4 4 4 13 13 13 28 28 28 12 12 15 15 29 29 16 16 16 21 21 21 16 16 20 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 9 9 9 15 15 15 18 18 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 7 11 12 13 16 28 6 12 7 15 25 2 10 14 2 10 14 2 10 14 3 11 12 3 11 12 3 11 12 5 15 25 5 15 25 5 15 25 30 31 32 30 31 32 30 31 32 1 11 22 1 11 22 1 11 22 26 27 26 27 1 10 23 1 10 23 1 10 23 16 18 24 16 18 24 16 18 24 9 23 9 23 15 19 29 15 19 29 15 19 29 4 6 4 6 4 6 4 16 28 4 16 28 4 16 28 12 19 29 12 19 29 12 19 29 20 21 20 21 20 21 35 36 37 35 36 37 38 39 38 -56.7179 -172.6806 69.572 -86.9565 32.5185 153.3638 177.0968 -2.8293 20.066 149.0969 -96.7061 166.8605 28.4016 -120.9174 -70.3861 151.155 1.836 49.4578 -89.0011 121.6799 -144.0556 -26.5223 91.0778 91.1899 -151.2768 -33.6767 -28.9945 88.5388 -153.8611 40.9726 -84.1622 158.7186 158.0553 32.9205 -84.1987 -79.3824 155.4829 38.3636 176.4862 -64.2683 55.9463 65.0246 -175.7299 -55.5153 -58.4076 60.838 -178.9474 -91.887 -156.129 53.9882 44.7017 -19.5402 -169.4231 -162.1819 133.5762 -16.3067 1.7775 154.8971 -145.0386 8.081 72.4268 138.2553 -70.7881 -49.8318 15.9967 166.9533 -169.5557 -103.7272 47.2294 -70.1512 178.8945 57.4891 57.6724 -53.282 -174.6873 172.8734 61.9191 -59.4863 1.7608 -147.7224 150.5717 1.0886 -72.0833 61.2327 178.7564 45.4871 178.8031 -63.6732 163.4563 -63.2277 54.296 90.868 -89.0507 -27.6676 152.4137 -148.699 31.3823 -70.826 177.149 45.9881 56.9641 -55.0609 173.7782 173.9897 61.9647 -69.1962 -47.7812 -178.9367 61.142 70.0039 -61.1516 178.9271 -161.4339 67.4106 -52.5107 55.8482 -131.4316 177.645 -9.6348 -61.9998 110.7205 -64.2065 54.8356 174.6434 122.8285 -118.1294 1.6784 -174.2452 3.4719 -2.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.15689999999984 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.284670 0.000000 3.056212 4.761210 0.000000 4.920055 4.177273 4.342834 0.000000 5.221278 3.185343 4.663174 3.011404 0.000000 4.378910 4.795849 4.560940 2.304288 4.986522 0.000000 2.875676 2.522261 2.510099 2.966683 2.488574 3.899811 0.000000 2.512758 1.437312 3.641665 3.118898 3.036282 3.532248 1.552713 0.000000 2.524509 3.766235 1.423517 3.137410 3.873144 3.296265 1.618882 2.457100 0.000000 1.436288 2.510495 3.547140 3.869930 4.493446 3.322874 2.489580 1.517427 2.447331 0.000000 1.427799 3.699458 2.387510 3.898550 4.876953 3.195205 2.516831 2.450242 1.523825 1.499624 0.000000 3.830581 4.722414 2.438284 2.345753 4.158373 2.449269 2.643977 3.327038 1.559559 3.388849 2.510300 0.000000 4.415122 3.383809 3.335548 2.446042 1.422634 4.219256 1.557389 2.664335 2.609655 3.854450 3.838888 2.875939 0.000000 3.871816 1.427554 5.068676 3.189708 2.952837 3.855364 2.746263 1.519497 3.812130 2.656159 3.817206 4.302279 3.212073 0.000000 5.109899 4.423109 3.774687 1.440015 2.415231 3.462038 2.614299 3.435595 2.923923 4.367434 4.148695 2.304749 1.537786 3.799739 0.000000 5.083665 5.345962 3.099244 2.305174 3.762156 3.438253 3.106295 4.122653 2.597882 4.620091 3.899837 1.527431 2.530728 4.864252 1.522834 0.000000 3.094058 2.829360 2.768064 4.475589 3.105062 5.398322 1.556827 2.527917 2.615852 3.288334 3.320809 3.941166 2.506370 3.672378 3.885918 4.279874 0.000000 4.208885 4.403694 3.767497 1.376079 4.011361 1.219976 3.023713 3.080314 2.522479 3.260647 2.976330 1.516894 3.110237 3.566330 2.281887 2.294333 4.555487 0.000000 5.622289 6.108186 2.955230 3.703871 4.306873 4.837534 3.648268 4.991071 3.140827 5.491123 4.588226 2.577667 3.046487 5.903667 2.570359 1.490092 4.352783 3.715317 0.000000 6.115050 7.235186 3.234766 4.830137 5.762583 5.431075 4.731328 6.018350 3.790854 6.202931 5.021607 3.173572 4.438979 7.081269 3.923444 2.537944 5.328858 4.494120 1.499907 0.000000 6.101136 6.133430 3.481728 4.282026 3.935260 5.804894 3.787444 5.260943 3.781605 6.017064 5.300811 3.606724 2.916671 6.086249 2.901181 2.476336 4.133487 4.610603 1.341242 2.485200 0.000000 2.167665 3.003905 4.511510 4.273374 5.227208 3.275941 3.478775 2.263655 3.371144 1.080540 2.234464 4.030782 4.713826 2.890579 5.046133 5.328074 4.332339 3.587206 6.343638 7.010151 6.957001 0.000000 2.168593 4.661644 2.901473 4.315085 5.776792 3.064385 3.502185 3.391191 2.238761 2.259540 1.077471 2.701028 4.678437 4.617162 4.706711 4.209791 4.361177 3.136344 4.939795 5.113273 5.848698 2.590741 0.000000 4.191591 5.636673 2.714667 3.235283 5.249487 2.691809 3.610228 4.209652 2.220305 3.937555 2.791448 1.095332 3.943917 5.235312 3.285336 2.171338 4.776391 2.157896 2.952625 3.012225 4.173450 4.456655 2.564907 0.000000 4.852024 4.054644 3.262867 3.400759 1.933042 5.134119 2.092413 3.466249 3.002948 4.571561 4.370300 3.403143 1.077041 4.146418 2.208116 2.826313 2.411563 3.978667 2.776745 4.155797 2.231884 5.526200 5.220981 4.368195 0.000000 4.772811 2.158522 5.461522 2.917529 2.321897 4.150218 3.033314 2.277377 4.237324 3.593213 4.559656 4.500448 2.944710 1.077904 3.427795 4.728525 3.992681 3.695176 5.764970 7.069872 5.824210 3.889335 5.355204 5.511300 3.885260 0.000000 4.188573 2.152979 5.780557 3.656769 3.968121 3.804411 3.655128 2.241951 4.454463 2.850863 4.152516 4.818142 4.194635 1.084224 4.555205 5.536234 4.621301 3.857298 6.701031 7.797038 7.013750 2.661700 4.781452 5.632195 5.172554 1.802802 0.000000 6.177066 5.156935 4.737360 2.060500 2.591561 4.250922 3.560857 4.348118 3.999959 5.395281 5.243276 3.297093 2.196895 4.454212 1.095510 2.187771 4.683293 3.150235 2.965672 4.350212 3.038353 6.031630 5.784207 4.179381 2.632984 3.846430 5.199249 0.000000 5.942258 6.207818 4.043972 2.561702 4.537364 3.483018 4.123068 4.963588 3.527073 5.379637 4.654406 2.147046 3.467458 5.540885 2.136183 1.101738 5.367539 2.527188 2.100345 2.768748 3.157748 5.947991 4.770931 2.423693 3.810306 5.334049 6.090230 2.434867 0.000000 3.825164 3.899807 2.581507 4.911390 3.489827 5.963405 2.220605 3.504407 2.918714 4.185366 3.892245 4.122480 2.738738 4.647610 4.038931 4.208795 1.094975 5.003736 3.904984 4.793662 3.493994 5.258401 4.837729 4.874715 2.211639 4.838429 5.626820 4.741375 5.306964 0.000000 3.838490 2.576216 3.849522 4.853873 2.828549 6.008695 2.196729 2.815317 3.576082 3.850237 4.209955 4.781872 2.765908 3.563568 4.280753 4.971120 1.096467 5.175620 5.084329 6.199478 4.666148 4.797863 5.279531 5.704521 2.667192 3.749701 4.560016 4.916676 6.030823 1.757330 0.000000 2.452946 2.973216 2.876400 5.168340 4.097568 5.683770 2.219848 2.749701 2.858501 3.048065 3.092611 4.370043 3.489211 4.024296 4.758327 4.993946 1.093568 5.013062 5.080527 5.853243 5.000536 4.054610 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0.000000 6.789332 7.946870 4.108869 4.940783 6.536158 5.385957 5.489255 6.594973 4.431091 6.721317 5.522924 3.425918 5.207622 7.359824 4.291794 2.789106 6.359125 4.542134 2.173731 1.107715 3.227252 7.511971 5.457441 3.074318 5.046982 7.196527 7.983000 4.679880 2.534753 5.943189 7.231292 6.845336 3.753631 7.232292 1.779915 0.000000 6.882112 8.189138 3.859366 5.874779 6.705573 6.573382 5.585932 6.942400 4.672324 7.129668 5.893076 4.221439 5.343902 7.920393 4.861275 3.513157 6.030673 5.588801 2.181213 1.102743 2.633222 8.060618 5.981771 4.051211 4.837606 7.806011 8.682062 5.235159 3.732505 5.343268 6.901923 6.499564 3.234571 7.319509 1.789368 1.787008 0.000000 7.104853 7.518677 4.256459 5.630090 5.462207 7.066337 5.086613 6.601591 4.875609 7.245592 6.359961 4.713363 4.376869 7.452567 4.224281 3.545983 5.266746 5.872658 2.139873 2.733766 1.096023 8.280194 6.833680 5.091860 3.524879 7.148878 8.405322 4.279157 4.047983 4.425072 5.841503 6.022842 3.296114 6.113364 3.522951 3.488634 2.383837 0.000000 6.521268 6.143029 4.194273 4.335681 3.737402 6.173786 4.000696 5.417008 4.286761 6.362967 5.813163 4.136547 2.884151 6.031118 2.830554 2.843434 4.353195 4.933801 2.165943 3.533656 1.094778 7.367002 6.486824 4.869893 2.059827 5.578970 7.038019 2.705162 3.484680 3.744140 4.698885 5.317509 3.325836 4.478126 4.229154 4.163759 3.726907 1.858055 0.000000 0.4897324 0.3169856 0.3027685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12339 LenP2D= 41006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.06D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1031.89441739632 -1031.85565267292 0.038764723400 -1032.14186119513 -0.286208522213 -1032.17774949426 -0.035888299131 -1032.27174381764 -0.093994323376 -1032.27640003361 -0.004656215970 -1032.27684503317 -0.000444999565 -1032.27696133610 -0.000116302929 -1032.27696823734 -0.000006901241 -1032.27728769566 -0.000319458314 -1032.27728942539 -0.000001729731 -1032.27728877550 0.000000649889 -1032.27728985016 -0.000001074667 -1032.27728986713 -0.000000016963 -1032.27728987238 -0.000000005255 -1032.27728987282 -0.000000000434 -1032.27728987283 -0.000000000018 -1032.27728987286 -0.000000000025 -1032.27728987 18 1.029201734633e+03 -6.373865727680e+03 2.332622934568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66693875e+00 -9.23537313e-01 1.78113562e-03 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 8 8 8 8 8 8 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 -0.019605427 0.022413310 -0.051778702 -0.039352405 -0.012683704 -0.045192155 0.005254060 0.027339527 -0.005648202 -0.017259428 -0.024190165 0.025418979 -0.041130489 -0.019349697 0.005734636 -0.019123078 0.007022114 0.027775316 -0.000245641 0.005896338 0.005334379 0.010340587 0.007144054 0.003897473 -0.003159771 -0.010011687 -0.006246365 0.009610192 -0.025243485 0.035543159 0.019918210 -0.019255237 0.026536118 0.003970015 0.006633566 0.008637279 -0.004208138 0.009526244 -0.000838431 0.013747526 0.008018397 0.029342221 0.016580159 -0.003866694 -0.021479207 0.012206344 -0.006220751 -0.006737807 -0.005809077 -0.000696478 0.001119006 0.000130365 0.021630227 -0.011804084 -0.001205905 0.008316105 -0.000216318 0.000827889 0.003852505 -0.004886705 0.027348704 -0.011092997 -0.015067126 -0.011457007 0.001295428 0.002877841 0.000913126 0.012694067 0.003632239 -0.005429684 0.007062909 -0.001756721 0.019691961 0.013649702 -0.004576334 0.009602113 -0.008001161 -0.004241107 -0.009905707 0.005305057 0.005586011 -0.000096428 -0.006594832 0.000198545 0.001161694 0.002281958 0.006530430 0.007599413 0.000563662 -0.001663489 -0.002030937 -0.005854861 0.003757700 -0.001896375 0.005463592 0.002121653 0.012973363 -0.011596170 -0.010908793 0.007311696 -0.014064736 0.000515294 -0.003739570 0.006983348 0.001564427 0.003648330 0.001185996 0.006971467 0.003157431 -0.000953400 -0.004026187 0.005925368 0.000040764 -0.004956196 -0.006263480 -0.004642814 -0.001070245 0.051778702 0.014173666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.32945225754 -1032.32947473233 -0.000022474788 -1032.32947270844 0.000002023891 -1032.32947523172 -0.000002523279 -1032.32947526287 -0.000000031159 -1032.32947527502 -0.000000012141 -1032.32947527844 -0.000000003425 -1032.32947527853 -0.000000000089 -1032.32947527855 -0.000000000025 -1032.32947528 9 1.027654002020e+03 -6.317640856054e+03 2.305295915268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820652 -18.792579 -18.790687 -18.784876 -18.781699 -18.771724 -10.046270 -10.002504 -9.987998 -9.984582 -9.978819 -9.974136 -9.973928 -9.956808 -9.955930 -9.954876 -9.954560 -9.953820 -9.922171 -9.915127 -9.893423 -1.024908 -0.992741 -0.976235 -0.962198 -0.957169 -0.941126 -0.801720 -0.770040 -0.732706 -0.718616 -0.675502 -0.660193 -0.646346 -0.628313 -0.604309 -0.590258 -0.578217 -0.545324 -0.529821 -0.526974 -0.506222 -0.491305 -0.478662 -0.466866 -0.460409 -0.449451 -0.438825 -0.435486 -0.427599 -0.420546 -0.406133 -0.399825 -0.395610 -0.389783 -0.382376 -0.375851 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13276 0.85887 0.98067 0.96739 1.06339 1.19837 1.03981 0.31410 0.39189 0.33017 1.13273 0.85889 0.97519 0.97898 1.17911 1.12866 0.99617 0.39394 0.36970 0.29225 1.13234 0.85939 0.94347 0.93734 1.12852 1.15569 1.15701 0.33691 0.39637 0.37820 1.13249 0.85913 0.95890 0.90928 1.20012 1.07329 1.11386 0.38606 0.23535 0.32947 1.13231 0.85947 0.94032 0.93063 1.07119 1.08504 1.29046 0.28192 0.38497 0.47556 1.13254 0.85910 0.97948 0.85398 1.04033 1.25865 1.07482 0.30819 0.40022 0.28126 1.17436 0.81379 0.71044 0.64527 0.84240 0.84784 0.88379 0.03477 0.06224 0.02004 1.17440 0.81379 0.75369 0.48432 0.81796 0.85477 0.87280 -0.01523 -0.07471 -0.06511 1.17450 0.81376 0.73689 0.52868 0.84433 0.86230 0.78794 0.00457 -0.00296 -0.02552 1.17441 0.81393 0.76191 0.57866 0.93225 0.85429 0.78804 0.13238 0.05488 0.15045 1.17439 0.81392 0.76013 0.55755 0.82861 0.94051 0.80322 0.03434 0.16402 0.11283 1.17429 0.81393 0.71951 0.67223 0.85514 0.92188 0.85905 0.07006 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0.51170 0.25645 0.51496 0.25395 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 O O O O O O 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 -0.277422 -0.305613 -0.425231 -0.197943 -0.451874 -0.188562 -0.034941 0.383331 0.275501 -0.241189 -0.189519 -0.450626 -0.094554 -0.464783 -0.155515 -0.237728 -0.721398 0.155974 0.403285 -0.817782 -0.715322 0.256751 0.266641 0.302886 0.206827 0.293619 0.231278 0.286850 0.278090 0.204144 0.221520 0.295739 0.349206 0.369976 0.259265 0.231728 0.234455 0.231854 0.231082 0.00000 1.95687440e+00 4.30420218e-02 -2.32170189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9739 0.1094 -0.5901 5.0100 -115.3982 -132.4752 -133.8857 1.9964 -6.0071 6.6616 11.8548 -5.2222 -6.6327 1.9964 -6.0071 6.6616 15.2758 37.9838 -25.7035 -1.3735 14.9188 25.5893 8.7400 -8.2193 21.4616 -1.2846 -2996.3230 -1537.2901 -1445.9305 -35.4672 -98.8532 -38.9566 55.1496 63.6389 12.7334 -748.3421 -675.6096 -489.4994 13.6567 1.0488 4.9767 0 -1032.3294753 9.871E-9 6.55E-5 8.8137642,-3.8825453,-4.9312188,1.4842576,-4.4661471,4.9527517 C01 [X(C15H18O6)] 1.9568744 0.043042 -0.2321702 @ 0.000061577 0.000033633 0.000101567 0.000117674 0.000031345 0.000099134 -0.000057866 -0.000025660 -0.000072836 0.000019958 0.000041881 -0.000042066 -0.000029807 -0.000109986 -0.000045286 0.000032557 -0.000027909 -0.000051912 -0.000081246 -0.000052739 -0.000070508 -0.000036148 -0.000059078 0.000045386 0.000091066 -0.000015032 0.000105449 0.000035766 0.000076558 0.000043601 -0.000112677 -0.000099295 -0.000113000 -0.000119774 0.000103248 -0.000152959 0.000063819 0.000290308 0.000088705 -0.000154542 -0.000026558 -0.000103895 -0.000061137 0.000055736 0.000021806 0.000117965 -0.000132649 -0.000039573 0.000137915 0.000021168 0.000043861 0.000036604 -0.000109755 0.000176120 -0.000049421 -0.000052036 -0.000048924 0.000040795 0.000013665 0.000031040 0.000021333 0.000020627 0.000012022 0.000019301 -0.000020008 0.000002805 0.000010710 0.000008572 -0.000014458 0.000007556 -0.000033770 0.000007786 -0.000050008 -0.000028643 -0.000024208 0.000018548 0.000038254 -0.000035045 0.000061282 -0.000019610 0.000028345 0.000025078 0.000008341 0.000006460 0.000001551 0.000001194 -0.000012323 -0.000049275 -0.000015373 0.000038247 -0.000057994 0.000052665 -0.000066119 -0.000057594 -0.000010655 0.000016259 0.000027189 -0.000000326 0.000040774 -0.000000963 0.000044896 0.000060505 0.000003075 -0.000027733 -0.000016522 -0.000008454 -0.000008194 -0.000035616 -0.000000893 -0.000006383 -0.000012094 -0.000016595 -0.000002224 0.000001305 -0.000006923 0.000041524 -0.000013834 276.15689999999984 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000075729 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17148.inp" -scrdir="/scratch/" chk=000075729-Freq.chk nprocshared=8 mem=31GB #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 000075729 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000855 0.000154 0.068784 0.013630 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.178304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.3614345173 246 576 246 78 78 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 39 39 39 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 0 276.15689999999984 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495678 0.000000 3.063571 4.989090 0.000000 5.096389 4.143701 4.471010 0.000000 5.198747 2.979685 4.818480 3.001558 0.000000 4.534869 4.681817 4.668852 2.329231 4.901085 0.000000 2.846692 2.615156 2.577013 3.053590 2.532578 3.900110 0.000000 2.554456 1.513338 3.719161 3.189890 2.980540 3.467844 1.562504 0.000000 2.551840 3.880340 1.460024 3.240894 3.914015 3.376774 1.601682 2.463863 0.000000 1.516418 2.619032 3.602049 4.006633 4.448156 3.363496 2.477585 1.507105 2.474516 0.000000 1.501877 3.817704 2.414328 4.006883 4.862614 3.267607 2.483534 2.425176 1.533329 1.498356 0.000000 3.898150 4.743667 2.475389 2.394847 4.188699 2.519073 2.632977 3.303303 1.576855 3.415741 2.527747 0.000000 4.406949 3.321920 3.440011 2.506521 1.466949 4.237435 1.565770 2.647377 2.635734 3.856947 3.844314 2.915747 0.000000 3.901807 1.522035 5.070338 3.008053 2.916189 3.433391 2.753757 1.500440 3.707050 2.568603 3.668313 4.072742 3.173063 0.000000 5.174790 4.371982 3.833935 1.512222 2.432695 3.552995 2.624818 3.455417 2.957442 4.436811 4.196451 2.351206 1.539720 3.692775 0.000000 5.133753 5.354478 3.105026 2.364003 3.836487 3.559984 3.104671 4.131755 2.606205 4.673763 3.930678 1.563920 2.575724 4.715036 1.553462 0.000000 2.964770 2.967939 2.861105 4.558656 3.171634 5.400456 1.557748 2.524188 2.607456 3.230066 3.276017 3.955216 2.511714 3.773837 3.888379 4.289511 0.000000 4.316872 4.334654 3.835686 1.418620 3.975671 1.240338 3.020669 3.039357 2.565370 3.298772 3.009526 1.538684 3.135692 3.238894 2.363611 2.378469 4.560677 0.000000 5.712554 6.293099 3.005487 3.838955 4.594564 4.988469 3.787988 5.125916 3.224918 5.618135 4.671187 2.658081 3.266273 5.931016 2.693841 1.526279 4.520828 3.837733 0.000000 6.144840 7.393193 3.256806 4.888229 6.031643 5.478484 4.830827 6.082462 3.822598 6.242773 5.025267 3.176040 4.638723 7.001971 4.020996 2.560380 5.503884 4.517488 1.523290 0.000000 6.387474 6.579960 3.707849 4.544043 4.489106 6.069209 4.177958 5.645357 4.049577 6.362241 5.570795 3.801838 3.366448 6.417138 3.128369 2.554057 4.575537 4.854607 1.362158 2.514861 0.000000 2.213738 3.024510 4.603709 4.541114 5.206257 3.472730 3.506663 2.269602 3.470080 1.092971 2.292141 4.179290 4.779813 2.800669 5.235746 5.510842 4.254263 3.773458 6.566112 7.130345 7.374054 0.000000 2.206760 4.805452 2.876898 4.527978 5.831826 3.287190 3.511307 3.414718 2.280105 2.293333 1.094050 2.801838 4.754801 4.493733 4.853116 4.325014 4.320149 3.292292 5.040739 5.094523 6.100536 2.710276 0.000000 4.200815 5.638431 2.691257 3.292462 5.288966 2.767578 3.572796 4.144060 2.193326 3.901114 2.742745 1.100981 3.993895 4.954165 3.364515 2.255497 4.762367 2.180939 3.027772 2.991448 4.326211 4.543614 2.580110 0.000000 4.867805 4.119671 3.361511 3.433689 2.089882 5.166182 2.153435 3.522241 3.031544 4.621607 4.403186 3.420586 1.109055 4.214398 2.133076 2.783782 2.506594 3.998387 2.915584 4.330885 2.628287 5.626284 5.295147 4.399605 0.000000 4.783107 2.220628 5.411315 2.515582 2.313424 3.585347 3.020211 2.252305 4.067986 3.499863 4.368528 4.153021 2.863540 1.091720 3.184651 4.450550 4.127088 3.214269 5.701853 6.902284 6.083365 3.821394 5.184491 5.125569 3.925336 0.000000 4.185012 2.207356 5.758316 3.590436 3.980921 3.395569 3.669716 2.233433 4.356886 2.732943 3.976395 4.623954 4.212479 1.096682 4.550232 5.453329 4.681452 3.594953 6.755801 7.710482 7.362289 2.517446 4.622636 5.357083 5.270267 1.865055 0.000000 6.229881 5.043185 4.805590 2.099084 2.582531 4.350510 3.564171 4.352007 4.038289 5.455015 5.292944 3.366568 2.183879 4.349742 1.099943 2.258648 4.671488 3.243714 3.119152 4.509768 3.234320 6.214657 5.944388 4.302648 2.531233 3.612721 5.210359 0.000000 5.999266 6.162185 4.051990 2.533922 4.576835 3.565573 4.108125 4.940530 3.529251 5.414477 4.674393 2.150513 3.496292 5.311638 2.145348 1.112130 5.375925 2.561247 2.109609 2.763544 3.153357 6.127354 4.889413 2.507929 3.766765 4.949491 5.931302 2.508394 0.000000 3.695549 4.026012 2.650752 4.973872 3.581893 5.980959 2.204131 3.499361 2.894488 4.138578 3.852595 4.131572 2.734216 4.726994 4.009996 4.190695 1.104566 5.010025 4.043907 4.986473 3.892118 5.204740 4.793988 4.870709 2.269598 4.939120 5.676534 4.702085 5.301718 0.000000 3.707175 2.643164 3.950102 4.905579 2.859378 5.966636 2.193432 2.788160 3.565706 3.770422 4.157091 4.783348 2.741947 3.713731 4.261691 4.975086 1.105306 5.153038 5.269621 6.399005 5.141955 4.676386 5.238008 5.684551 2.760574 3.975784 4.661988 4.874234 6.028160 1.789534 0.000000 2.251719 3.182723 2.935154 5.240972 4.148589 5.658304 2.206680 2.737156 2.823055 2.949870 3.007562 4.354392 3.490371 4.120012 4.755828 4.983570 1.098660 4.990823 5.210669 5.977331 5.402236 3.902605 3.988374 4.992421 3.559353 4.707892 4.851396 5.631210 6.051940 1.787480 1.790384 0.000000 3.904416 5.304858 0.994443 4.500479 4.582287 5.131838 2.742675 4.143177 2.019323 4.332769 3.286457 2.726910 3.174434 5.403249 3.556690 2.811340 2.914776 4.128875 2.328080 2.773096 2.802183 5.378627 3.808594 3.080406 2.812434 5.570346 6.212691 4.387729 3.804174 2.385547 3.915248 3.269502 0.000000 4.832559 2.235181 4.965161 3.634988 0.996186 5.211315 2.499206 2.646587 4.056720 4.135017 4.777044 4.632606 2.028681 2.612543 3.249262 4.545308 2.822746 4.414270 5.277965 6.653394 5.187760 4.847513 5.813749 5.709633 2.604914 2.280311 3.669113 3.549757 5.363319 3.442184 2.257675 3.685221 4.848479 0.000000 5.423099 7.148013 2.617070 5.030279 6.239425 5.212030 4.610813 5.762300 3.344654 5.675808 4.327202 2.916223 4.784455 6.817761 4.344039 2.879217 5.236921 4.379065 2.188094 1.105419 3.265916 6.530425 4.266175 2.495179 4.581557 6.890436 7.448388 5.043284 3.228816 4.801384 6.236072 5.519047 2.425302 6.732179 0.000000 6.789332 7.946870 4.108868 4.940782 6.536158 5.385957 5.489254 6.594973 4.431091 6.721317 5.522924 3.425918 5.207621 7.359823 4.291793 2.789105 6.359125 4.542133 2.173731 1.107715 3.227252 7.511971 5.457440 3.074318 5.046982 7.196526 7.982999 4.679880 2.534752 5.943189 7.231292 6.845336 3.753631 7.232291 1.779916 0.000000 6.882112 8.189138 3.859365 5.874779 6.705573 6.573382 5.585931 6.942400 4.672323 7.129668 5.893076 4.221439 5.343902 7.920393 4.861275 3.513157 6.030673 5.588801 2.181212 1.102743 2.633222 8.060618 5.981770 4.051211 4.837606 7.806011 8.682062 5.235159 3.732505 5.343268 6.901923 6.499565 3.234571 7.319509 1.789368 1.787008 0.000000 7.104854 7.518677 4.256459 5.630091 5.462208 7.066337 5.086613 6.601592 4.875610 7.245593 6.359962 4.713364 4.376869 7.452568 4.224282 3.545983 5.266746 5.872658 2.139873 2.733766 1.096023 8.280195 6.833680 5.091861 3.524880 7.148878 8.405322 4.279157 4.047983 4.425073 5.841504 6.022843 3.296115 6.113364 3.522951 3.488634 2.383837 0.000000 6.521268 6.143029 4.194272 4.335681 3.737403 6.173786 4.000696 5.417009 4.286761 6.362967 5.813163 4.136547 2.884151 6.031119 2.830555 2.843433 4.353195 4.933801 2.165943 3.533656 1.094777 7.367002 6.486824 4.869893 2.059828 5.578970 7.038019 2.705162 3.484680 3.744140 4.698885 5.317510 3.325836 4.478126 4.229154 4.163759 3.726906 1.858055 0.000000 C15H18O6 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 0 276.15689999999984 AuxInfo=1/0/N:21,20,17,14,19,16,12,15,13,10,11,18,7,8,9,5,6,3,2,4,1/CRV:1.3,5.3,12.3,17.1/rA:39OOOOOO1CCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s1s8;s1s9s10;s9;s5s7;s2s8;s4s13;s12s15;s7;s4s6s12;s16;s19;s19;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s3;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4897324 0.3169855 0.3027685 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12339 LenP2D= 41006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.06D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1031.97154488806 -1031.88893132193 0.082613566133 -1032.18028525861 -0.291353936677 -1032.25684618767 -0.076560929063 -1032.32254813317 -0.065701945500 -1032.32861815669 -0.006070023524 -1032.32920836345 -0.000590206761 -1032.32934948293 -0.000141119479 -1032.32936410117 -0.000014618233 -1032.32939566153 -0.000031560363 -1032.32939601055 -0.000000349024 -1032.32939661270 -0.000000602141 -1032.32939706836 -0.000000455662 -1032.32939710589 -0.000000037529 -1032.32939710952 -0.000000003637 -1032.32939710973 -0.000000000210 -1032.32939710977 -0.000000000036 -1032.32939710975 0.000000000022 -1032.32939711 18 1.027654475863e+03 -6.317641510743e+03 2.305296203252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 4160749568 MDV= 3699027770 LenX= 3699027770 LenY= 3698966813 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063759. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.06D+02 3.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.06D+01 1.60D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.63D-01 5.44D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.80D-04 7.74D-04. 87 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.22D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.98D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.45D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.289 3.297 152.839 -13.513 8.876 157.159 283.873 6.057 297.890 -31.246 25.759 310.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3323.100S Fri Jun 9 15:26:41 2017 -18.82065 -18.79259 -18.79069 -18.78490 -18.78169 -18.77171 -10.04627 -10.00248 -9.98799 -9.98459 -9.97881 -9.97414 -9.97392 -9.95679 -9.95593 -9.95486 -9.95454 -9.95380 -9.92217 -9.91513 -9.89342 -1.02491 -0.99274 -0.97624 -0.96220 -0.95718 -0.94112 -0.80171 -0.77003 -0.73270 -0.71861 -0.67550 -0.66019 -0.64635 -0.62831 -0.60431 -0.59026 -0.57821 -0.54532 -0.52981 -0.52697 -0.50622 -0.49130 -0.47866 -0.46686 -0.46041 -0.44945 -0.43882 -0.43549 -0.42759 -0.42055 -0.40613 -0.39982 -0.39561 -0.38978 -0.38237 -0.37585 -0.36541 -0.36225 -0.35621 -0.35397 -0.34629 -0.34159 -0.34017 -0.33833 -0.32578 -0.31840 -0.30658 -0.30328 -0.29232 -0.28020 -0.26725 -0.25811 -0.25248 -0.24360 -0.23671 -0.23095 -0.22043 -0.07330 -0.05976 -0.00916 -0.00310 0.00982 0.01952 0.03738 0.04989 0.05510 0.07082 0.07845 0.08195 0.08817 0.09229 0.09544 0.10288 0.10789 0.11054 0.11386 0.11836 0.12928 0.13051 0.13615 0.13977 0.14676 0.15117 0.15491 0.16192 0.17593 0.17810 0.18184 0.18765 0.18863 0.19765 0.20423 0.20874 0.21964 0.22295 0.22849 0.23080 0.24474 0.24537 0.24892 0.26046 0.26690 0.27946 0.29167 0.29646 0.30363 0.31351 0.31566 0.33057 0.33559 0.33873 0.34360 0.34480 0.35601 0.36158 0.36687 0.37486 0.37697 0.38236 0.39714 0.40511 0.41390 0.42448 0.43337 0.44165 0.44635 0.46173 0.46370 0.47787 0.49060 0.49622 0.50741 0.51221 0.52452 0.53842 0.54276 0.54890 0.55581 0.56421 0.57404 0.58962 0.60618 0.64782 0.65275 0.66088 0.69636 0.70273 0.72428 0.73655 0.76462 0.77340 0.78279 0.79652 0.80925 0.82289 0.82707 0.85764 0.86534 0.87101 0.89141 0.89960 0.90729 0.91380 0.93759 0.94135 0.94817 0.95484 0.97473 0.98502 0.99965 1.00666 1.03039 1.03796 1.05067 1.05202 1.06099 1.06876 1.09662 1.10609 1.12745 1.13782 1.15600 1.16827 1.17773 1.19389 1.20938 1.21481 1.22612 1.25062 1.25453 1.27827 1.29284 1.33452 1.36130 1.38539 1.41866 1.45157 1.48576 1.66295 1.70444 1.71501 1.77168 1.79642 1.83902 22.33400 22.42585 22.48450 22.50334 22.52418 22.57608 22.58923 22.60130 22.63096 22.64439 22.66038 22.66320 22.66849 22.68276 22.72521 41.49475 41.50729 41.51750 41.56121 41.56599 41.57332 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 O O O O O O 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 -0.277490 -0.305572 -0.425305 -0.198065 -0.451943 -0.188606 -0.034361 0.382850 0.275719 -0.241192 -0.189537 -0.450367 -0.094754 -0.464850 -0.155327 -0.237643 -0.721625 0.155944 0.403440 -0.817840 -0.715386 0.256804 0.266662 0.302845 0.206803 0.293672 0.231298 0.286781 0.278068 0.204149 0.221538 0.295732 0.349199 0.369995 0.259249 0.231736 0.234433 0.231886 0.231061 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 O O O O O O C C C C C C C C C C C C C C C -0.277490 -0.305572 -0.076106 -0.198065 -0.081948 -0.188606 -0.034361 0.382850 0.275719 0.015612 0.077125 -0.147522 0.112050 0.060119 0.131455 0.040425 -0.000205 0.155944 0.403440 -0.092422 -0.252440 0.00000 1.96277126e+00 -8.42959713e-02 -1.63034689e-01 1.77288896e+02 3.29702406e+00 1.52838654e+02 -1.35131188e+01 8.87614733e+00 1.57158976e+02 -13.2190 -0.0004 0.0004 0.0004 3.2113 10.7062 73.3562 92.0312 105.1671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.2532 92.0125 105.1595 116.0945 123.3848 149.7772 165.3827 189.0216 194.6978 209.6269 225.2329 233.8579 255.3972 265.3945 284.8802 303.2927 310.6349 332.3529 348.8168 360.9562 370.3243 403.7573 418.9131 426.7834 433.8880 475.7714 499.8739 512.2457 529.9842 542.4105 561.8753 590.4677 607.7421 630.1908 666.9793 705.2647 739.9325 763.7461 778.3752 803.7106 812.9168 825.9890 837.4053 853.6240 864.8572 875.7484 914.2072 918.2652 938.0674 946.8647 953.1088 984.3977 1003.2492 1005.9289 1013.1522 1023.9148 1032.6999 1048.2005 1058.2457 1063.6625 1069.3950 1096.6069 1105.8708 1120.8975 1125.1251 1149.3807 1151.9094 1184.9783 1198.6059 1224.1141 1233.9122 1245.3871 1251.9771 1265.3527 1282.6736 1300.6351 1307.2692 1318.1290 1325.9783 1348.5748 1360.5943 1378.4312 1392.2645 1399.7296 1405.1378 1436.7692 1461.8506 1463.9394 1475.6356 1485.4113 1492.0509 1656.2412 1700.7239 2952.0225 2971.8644 2974.0604 2994.2094 3053.9857 3078.9828 3082.5799 3086.3705 3092.9634 3101.2208 3102.5406 3133.2602 3144.6094 3165.0901 3200.1575 3212.4356 3468.3314 3485.9581 4.0575 5.2826 4.3733 4.5537 5.7799 4.7868 2.2498 1.4475 1.0915 6.3299 4.6473 5.7319 5.1864 4.8800 3.6561 4.0540 4.8607 4.2417 4.4311 3.6639 4.1080 2.1479 2.8393 2.6321 2.9107 1.4016 3.7238 3.5118 4.3369 4.5835 3.8843 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1.7995 3.1352 1.5334 1.2468 1.3147 1.3326 1.2407 1.3602 1.3866 1.5736 1.3691 1.4865 1.5329 1.6343 1.3212 1.6073 1.9104 2.4563 1.8164 2.7876 1.6616 1.3995 1.6519 1.4653 1.3284 1.3281 1.4795 1.3762 1.3806 7.4297 21.2379 5.5536 5.6148 5.4242 5.4834 6.0221 6.1386 6.0858 5.9296 6.1963 6.0289 6.1765 6.3523 6.3500 6.4777 6.7194 6.7904 7.5608 7.6330 1.1867 3.9366 0.6092 12.6351 11.6042 1.2946 1.2822 1.7372 2.2052 8.6987 14.1877 13.8978 2.5373 4.7149 7.9432 12.5824 2.0300 5.3096 7.2481 2.1246 1.4806 40.6404 56.5833 86.4735 18.7137 94.6794 19.5292 15.2758 8.7863 9.7002 13.5225 8.7068 2.9893 1.6503 5.8336 3.6147 6.4885 14.2654 1.4077 8.8406 9.2150 22.5551 31.4455 12.4726 24.7956 38.9870 21.4431 15.7545 16.5637 68.8391 24.2260 34.2293 15.3090 3.0706 19.5251 34.2735 15.9482 32.9990 5.9943 35.9302 29.5359 40.8368 5.5893 6.7628 30.0500 2.8529 11.7554 16.0095 8.5210 14.5385 16.4422 11.6838 11.6208 7.8706 12.9312 1.4354 7.3832 23.0576 7.3739 2.0020 7.2493 18.1558 15.0350 33.1778 10.4845 0.8493 7.6542 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