Gaussian 09 GINC-KIMIK2023 CBGUSER 000264895 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19720.inp" -scrdir="/scratch/" chk=000264895.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 000264895 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 14 14 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 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 10 11 6 13 14 4 6 7 15 5 16 8 17 18 19 20 9 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.5145 1.4975 1.4947 1.5014 1.4939 1.4942 1.5621 1.5476 1.5403 1.1231 1.5464 1.1243 1.5349 1.1084 1.1076 1.1109 1.1123 1.5271 1.1124 1.1056 1.5275 1.107 1.1087 1.0956 1.0958 1.0958 1.1046 1.0997 1.1007 1.1013 1.0995 1.1024 1.0956 1.0959 1.0955 1.1027 1.0995 1.1013 1.1016 1.0993 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 6 6 13 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 8 8 17 2 2 2 3 3 19 3 3 3 9 9 21 5 5 5 12 12 23 7 7 7 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 8 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 11 13 14 14 6 7 15 7 15 15 3 5 16 5 16 16 8 17 18 17 18 18 3 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.7127 112.5641 108.4951 111.0035 110.4247 110.0587 110.2055 112.2154 107.4717 110.9053 108.0646 107.8001 108.1805 111.0297 110.6893 111.227 106.7661 108.8687 112.3875 109.7648 110.3835 108.7113 110.5738 104.7243 109.8916 112.8362 108.8684 109.6363 109.2895 106.2075 112.7553 108.3376 110.5384 109.4641 109.9459 105.527 111.7078 110.3179 109.535 109.6554 109.7902 105.6563 111.8518 111.4672 110.9491 107.5308 107.5345 107.2852 109.1988 114.6953 108.8153 108.0848 107.1601 108.6287 109.0517 114.7701 109.1137 108.3495 106.7553 108.5032 111.6341 111.5675 111.1782 107.3261 107.4511 107.457 108.9769 114.9547 108.8165 108.1798 107.2394 108.408 109.0117 115.0353 108.8372 108.223 106.961 108.4784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 5 16 3 5 16 28 29 30 28 29 30 31 32 33 31 32 33 3 19 20 3 19 20 37 38 39 37 38 39 40 41 42 40 41 42 1 5 16 1 5 16 1 5 16 2 19 20 2 19 20 2 19 20 9 21 22 9 21 22 9 21 22 8 17 18 8 17 18 8 17 18 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 36 -65.9101 171.7771 50.7424 172.4637 50.1508 -70.8838 56.8355 -64.6257 173.4959 -179.174 59.3649 -62.5136 178.5497 56.8038 -65.1892 55.6717 -66.0742 171.9328 -77.9926 44.7 162.3436 159.6626 -77.6448 39.9988 57.0989 -64.4972 173.7316 179.656 58.0599 -63.7113 -178.5214 59.7441 -62.1902 58.5809 -63.1536 174.9122 169.2734 -68.5346 50.1091 -66.6004 55.5917 174.2354 51.7412 173.9332 -67.423 -68.212 167.2255 51.1947 166.9086 42.346 -73.6847 48.9528 -75.6097 168.3595 163.5314 42.2196 -72.952 -72.7324 165.9558 50.7842 45.3841 -75.9277 168.9007 -103.5706 135.3195 20.3816 135.9028 14.7929 -100.1449 18.5297 -102.5802 142.4819 179.0817 56.842 -59.0527 -59.2064 178.554 62.6592 55.2353 -67.0044 177.1009 59.2237 -61.2026 179.297 179.8933 59.467 -60.0334 -64.6208 174.953 55.4525 59.7505 -60.3334 179.7273 -177.6306 62.2855 -57.6538 -61.968 177.9481 58.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9363 LenP2D= 30328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.42D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00215 0.00266 0.00318 0.00368 0.00376 0.00401 0.00441 0.00459 0.00487 0.00525 0.00706 0.01234 0.01949 0.02290 0.03355 0.03449 0.03521 0.03579 0.03972 0.04260 0.04657 0.04727 0.04789 0.04837 0.05116 0.05258 0.05416 0.05469 0.05487 0.05544 0.05557 0.06177 0.06783 0.06829 0.06836 0.06867 0.07157 0.07266 0.07278 0.07289 0.08409 0.08610 0.08660 0.09583 0.12149 0.12355 0.12838 0.13105 0.15193 0.15648 0.15865 0.15922 0.15984 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16012 0.16016 0.16026 0.16043 0.16061 0.16110 0.16226 0.16857 0.17025 0.17468 0.17837 0.18737 0.19338 0.21560 0.22095 0.22608 0.22904 0.24879 0.26339 0.27553 0.27995 0.28692 0.29065 0.29320 0.29708 0.29913 0.31097 0.31443 0.31914 0.32211 0.32323 0.32527 0.32637 0.32712 0.32796 0.32886 0.32926 0.33028 0.33086 0.33163 0.33285 0.33337 0.33425 0.33513 0.33526 0.33546 0.33593 0.33626 0.33733 0.33753 0.33781 0.33960 0.34146 0.34147 0.34163 0.34177 0.34217 0.35646 0.38340 0.40559 RFO step: Lambda=-6.87078375D-08. 1 2 3 0.00176436 0.00000152 0.00000000 0.00000120 0.00000006 0.00000006 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 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 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 2.84810 2.79906 2.79977 2.80797 2.79057 2.79178 2.95350 2.92987 2.93835 2.09446 2.95108 2.11824 2.92330 2.09186 2.09257 2.11984 2.09291 2.92042 2.09170 2.09594 2.91723 2.09449 2.09400 2.08947 2.09261 2.08977 2.08381 2.11925 2.08754 2.08813 2.11834 2.08182 2.09195 2.09188 2.08972 2.08589 2.11797 2.08776 2.08812 2.11799 2.08803 1.98460 1.95380 1.90899 1.97757 1.94475 1.94806 1.94747 1.96031 1.88127 1.94022 1.86445 1.86453 1.94027 1.92894 1.90309 1.95911 1.85242 1.87658 1.99038 1.91568 1.90439 1.87910 1.93140 1.83647 2.00138 1.93095 1.87033 1.89169 1.90675 1.85731 1.99487 1.87673 1.91309 1.91372 1.90811 1.85177 1.96865 1.91766 1.89144 1.91095 1.92046 1.85093 1.95796 1.93712 1.93558 1.87742 1.87543 1.87687 1.94032 1.97761 1.89942 1.88929 1.87293 1.88055 1.90739 1.97296 1.93365 1.88631 1.87879 1.88183 1.93851 1.93955 1.94622 1.87512 1.88028 1.88114 1.92880 1.97290 1.90941 1.88491 1.87918 1.88585 1.91534 1.97947 1.91428 1.88321 1.88642 1.88259 -0.90109 -3.08876 1.13525 -3.07549 1.02003 -1.03915 1.19190 -0.94048 -3.03210 -2.89300 1.25781 -0.83381 -3.10597 1.07577 -1.03863 0.96137 -1.14007 3.02871 -1.12595 1.01987 3.03778 2.94301 -1.19435 0.82355 1.08968 -1.02514 -3.12737 -2.98102 1.18734 -0.91489 -3.07178 1.10395 -1.00194 0.98117 -1.12628 3.05102 3.02222 -1.09027 0.95509 -1.06885 1.10185 -3.13597 0.98038 -3.13211 -1.08675 -0.93212 -3.09893 1.16729 -3.13530 0.98107 -1.03589 1.11988 -1.04693 -3.06389 2.84332 0.71454 -1.29107 -1.24380 2.91060 0.90500 0.78415 -1.34463 2.93295 -1.88407 2.28930 0.28532 2.22215 0.11234 -1.89165 0.19127 -1.91854 2.36066 -3.13565 1.01019 -1.00491 -1.00558 3.14026 1.12516 0.99270 -1.14465 3.12344 1.09827 -1.00257 -3.08771 -3.07653 1.10582 -0.97932 -1.05322 3.12913 1.04399 1.03669 -1.04978 3.13414 -3.10538 1.09133 -1.00793 -1.07762 3.11909 1.01983 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 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0.00075 0.00083 -0.00016 -0.00021 -0.00009 -0.00041 -0.00046 -0.00035 -0.00024 -0.00029 -0.00017 0.00070 0.00068 0.00083 0.00105 0.00103 0.00118 0.00100 0.00098 0.00112 -0.00034 -0.00053 -0.00054 -0.00021 -0.00040 -0.00041 -0.00030 -0.00048 -0.00049 -0.00040 -0.00033 -0.00025 -0.00023 -0.00017 -0.00009 -0.00020 -0.00013 -0.00005 0.00143 0.00139 0.00140 0.00151 0.00147 0.00148 0.00137 0.00132 0.00134 -0.00018 -0.00021 -0.00017 -0.00033 -0.00035 -0.00031 -0.00037 -0.00040 -0.00036 -0.00016 -0.00011 -0.00010 -0.00019 -0.00005 -0.00018 0.00001 0.00019 -0.00010 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00005 0.00031 0.00024 0.00018 -0.00001 0.00021 -0.00003 -0.00008 -0.00003 0.00004 -0.00012 -0.00017 -0.00009 0.00018 0.00020 -0.00007 -0.00004 -0.00005 0.00007 -0.00007 0.00006 -0.00002 0.00001 0.00026 0.00010 0.00004 -0.00018 -0.00014 -0.00010 0.00012 0.00006 -0.00011 0.00000 0.00003 -0.00013 0.00005 -0.00007 0.00008 0.00000 0.00000 -0.00006 0.00007 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00009 0.00006 0.00001 -0.00003 0.00003 0.00002 0.00010 0.00001 0.00010 -0.00003 -0.00013 -0.00006 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00006 0.00000 -0.00001 0.00005 0.00005 -0.00003 -0.00006 0.00000 0.00035 0.00029 0.00028 -0.00003 -0.00009 -0.00010 -0.00121 -0.00114 -0.00121 -0.00103 -0.00097 -0.00104 -0.00046 -0.00050 -0.00050 -0.00066 -0.00070 -0.00070 -0.00073 -0.00070 -0.00074 -0.00107 -0.00104 -0.00108 -0.00027 -0.00025 -0.00029 0.00016 0.00019 0.00015 0.00042 0.00043 0.00037 -0.00005 -0.00003 -0.00010 0.00114 0.00104 0.00105 0.00124 0.00114 0.00115 0.00102 0.00092 0.00094 0.00022 0.00005 0.00034 0.00013 -0.00004 0.00025 0.00027 0.00010 0.00039 0.00176 0.00163 0.00181 0.00199 0.00186 0.00204 0.00195 0.00182 0.00200 -0.00083 -0.00092 -0.00094 -0.00068 -0.00078 -0.00080 -0.00068 -0.00078 -0.00080 -0.00060 -0.00058 -0.00052 -0.00050 -0.00048 -0.00041 -0.00046 -0.00044 -0.00037 0.00165 0.00162 0.00165 0.00181 0.00178 0.00181 0.00168 0.00166 0.00168 -0.00025 -0.00026 -0.00023 -0.00031 -0.00032 -0.00029 -0.00038 -0.00040 -0.00037 2.84795 2.79895 2.79967 2.80778 2.79052 2.79161 2.95350 2.93005 2.93825 2.09446 2.95113 2.11823 2.92330 2.09185 2.09257 2.11983 2.09292 2.92040 2.09174 2.09595 2.91724 2.09447 2.09401 2.08948 2.09264 2.08978 2.08385 2.11924 2.08756 2.08813 2.11836 2.08189 2.09197 2.09189 2.08973 2.08588 2.11797 2.08779 2.08814 2.11800 2.08806 1.98460 1.95374 1.90930 1.97781 1.94493 1.94806 1.94767 1.96028 1.88119 1.94019 1.86448 1.86440 1.94010 1.92885 1.90327 1.95931 1.85235 1.87654 1.99033 1.91575 1.90433 1.87915 1.93138 1.83649 2.00164 1.93105 1.87038 1.89150 1.90660 1.85722 1.99500 1.87678 1.91298 1.91372 1.90814 1.85164 1.96870 1.91759 1.89152 1.91095 1.92046 1.85086 1.95803 1.93713 1.93554 1.87741 1.87541 1.87686 1.94024 1.97768 1.89943 1.88926 1.87296 1.88057 1.90749 1.97297 1.93375 1.88628 1.87867 1.88176 1.93855 1.93951 1.94620 1.87513 1.88028 1.88115 1.92883 1.97287 1.90948 1.88488 1.87912 1.88585 1.91533 1.97952 1.91433 1.88318 1.88635 1.88258 -0.90074 -3.08847 1.13553 -3.07551 1.01994 -1.03924 1.19069 -0.94162 -3.03331 -2.89403 1.25685 -0.83485 -3.10644 1.07527 -1.03913 0.96071 -1.14077 3.02801 -1.12668 1.01918 3.03704 2.94194 -1.19539 0.82247 1.08941 -1.02539 -3.12765 -2.98086 1.18753 -0.91473 -3.07137 1.10438 -1.00157 0.98112 -1.12631 3.05092 3.02335 -1.08923 0.95614 -1.06761 1.10299 -3.13482 0.98140 -3.13118 -1.08581 -0.93189 -3.09888 1.16764 -3.13518 0.98103 -1.03564 1.12015 -1.04683 -3.06350 2.84508 0.71617 -1.28927 -1.24181 2.91247 0.90703 0.78610 -1.34281 2.93494 -1.88489 2.28838 0.28438 2.22147 0.11156 -1.89244 0.19059 -1.91932 2.35986 -3.13625 1.00961 -1.00542 -1.00607 3.13978 1.12475 0.99224 -1.14509 3.12307 1.09992 -1.00095 -3.08606 -3.07472 1.10760 -0.97751 -1.05154 3.13078 1.04567 1.03644 -1.05005 3.13391 -3.10569 1.09101 -1.00822 -1.07801 3.11869 1.01946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.007851 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252385e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 10 11 6 13 14 4 6 7 15 5 16 8 17 18 19 20 9 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.5072 1.4812 1.4816 1.4859 1.4767 1.4773 1.5629 1.5504 1.5549 1.1083 1.5616 1.1209 1.5469 1.107 1.1073 1.1218 1.1075 1.5454 1.1069 1.1091 1.5437 1.1084 1.1081 1.1057 1.1074 1.1059 1.1027 1.1215 1.1047 1.105 1.121 1.1016 1.107 1.107 1.1058 1.1038 1.1208 1.1048 1.105 1.1208 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 4 4 10 6 6 13 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 8 8 17 2 2 2 3 3 19 3 3 3 9 9 21 5 5 5 12 12 23 7 7 7 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 8 34 34 35 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 11 13 14 14 6 7 15 7 15 15 3 5 16 5 16 16 8 17 18 17 18 18 3 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.7094 111.9442 109.3769 113.3066 111.4257 111.6158 111.5818 112.3176 107.7887 111.1663 106.825 106.8295 111.1694 110.52 109.0388 112.249 106.1358 107.5201 114.0404 109.7604 109.1137 107.6642 110.661 105.2221 114.6705 110.6354 107.1623 108.3856 109.2486 106.4163 114.2979 107.5285 109.6121 109.6479 109.3264 106.0984 112.7956 109.8737 108.3714 109.4892 110.0343 106.0503 112.183 110.989 110.9005 107.5685 107.454 107.5365 111.1724 113.309 108.8286 108.2482 107.311 107.7476 109.2854 113.0424 110.79 108.0775 107.6469 107.8207 111.0685 111.1278 111.5102 107.4367 107.7321 107.7816 110.512 113.0387 109.401 107.9973 107.6691 108.0513 109.7409 113.4155 109.6799 107.9001 108.0837 107.8643 -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 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 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 5 16 3 5 16 28 29 30 28 29 30 31 32 33 31 32 33 3 19 20 3 19 20 37 38 39 37 38 39 40 41 42 40 41 42 1 5 16 1 5 16 1 5 16 2 19 20 2 19 20 2 19 20 9 21 22 9 21 22 9 21 22 8 17 18 8 17 18 8 17 18 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 -51.6289 -176.973 65.0449 -176.2125 58.4434 -59.5387 68.2906 -53.8854 -173.7264 -165.7568 72.0672 -47.7738 -177.9591 61.6373 -59.5092 55.0825 -65.3212 173.5324 -64.5123 58.4345 174.052 168.6219 -68.4314 47.1862 62.4342 -58.7361 -179.1848 -170.8001 68.0296 -52.4191 -176.0002 63.2518 -57.4067 56.2171 -64.5309 174.8107 173.1603 -62.4678 54.7227 -61.2405 63.1315 -179.678 56.1715 -179.4565 -62.266 -53.4065 -177.5555 66.8809 -179.6396 56.2113 -59.3523 64.1646 -59.9845 -175.5481 162.9102 40.9399 -73.9731 -71.2644 166.7654 51.8524 44.9287 -77.0416 168.0454 -107.949 131.1674 16.3477 127.32 6.4363 -108.3833 10.9592 -109.9244 135.256 -179.6593 57.8794 -57.577 -57.6153 179.9234 64.4671 56.8776 -65.5837 178.9599 62.926 -57.4431 -176.9127 -176.2722 63.3587 -56.1108 -60.3451 179.2858 59.8163 59.398 -60.1482 179.5732 -177.9254 62.5284 -57.7501 -61.7433 178.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313321 0.000000 2.492058 2.496108 0.000000 1.514542 3.058677 1.562100 0.000000 2.523141 3.876859 2.565320 1.546430 0.000000 3.858429 1.501398 1.547636 2.550554 3.116460 0.000000 3.053360 3.850099 1.540312 2.575302 3.016937 2.543415 0.000000 3.479577 4.319596 3.791392 2.560397 1.534947 3.986385 4.504354 0.000000 4.286656 4.393503 2.554286 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7.126392 3.818293 2.707416 2.962314 1.801756 0.000000 2.137139 5.523303 4.202954 2.736271 2.577094 5.241932 4.659296 2.905844 6.129494 3.385518 1.101650 3.784602 6.120084 6.652136 4.681049 3.090058 3.628288 2.109702 6.229598 5.248681 4.138772 4.787948 2.363867 3.782930 6.810153 6.349680 6.626921 4.231685 3.842456 3.561531 1.781206 1.796134 0.000000 5.315541 4.995899 5.020444 4.298493 2.838642 4.759713 5.400331 2.199376 6.743755 6.683390 5.353284 1.107010 6.375276 5.100773 6.049782 4.513089 2.581766 3.160288 5.674216 3.897783 5.708077 4.705005 3.107886 2.553639 6.792537 7.512638 7.228463 7.058836 6.941543 7.414950 6.309674 5.574700 4.587997 0.000000 4.853137 5.908149 5.423110 4.306953 2.845402 5.641294 5.732058 2.200101 7.224857 6.308430 4.475142 1.106977 7.111445 6.349884 6.372251 4.599748 3.145639 2.634673 6.646697 4.982885 5.696772 5.173789 2.551523 3.113302 7.531874 7.890982 7.635946 6.870903 6.667842 6.812157 5.267856 4.779043 3.494530 1.784735 0.000000 5.646674 5.576394 5.884355 4.804673 3.538614 5.728966 6.553425 2.204057 7.988113 6.973086 5.252263 1.105835 6.782921 5.716202 6.769420 4.702040 3.786455 3.836398 6.765855 5.085521 6.729490 6.061641 2.525994 2.538551 8.112882 8.606438 8.572727 7.582724 7.059479 7.601455 6.184108 5.189604 4.449917 1.787184 1.787721 0.000000 3.955850 2.131044 2.776945 3.187306 4.479690 2.763082 4.212337 4.920085 4.671097 3.603941 4.864922 6.378909 1.103803 3.399339 2.189950 2.584309 4.723882 5.344919 3.139087 3.772157 4.699405 4.921245 5.062585 4.378695 4.673834 4.382949 5.761093 3.567835 2.941732 4.612787 5.634599 4.573624 5.520503 6.572796 7.044251 6.899615 0.000000 5.412752 2.175371 3.500799 4.416745 5.462305 2.780522 4.679965 5.924086 4.705302 5.135927 6.472386 7.207025 1.120782 2.817728 3.050123 3.990581 5.354755 6.409896 2.575219 3.749448 5.461306 5.255473 6.318054 5.215236 4.299681 4.496731 5.791715 4.822507 4.626105 6.173511 7.281413 6.274614 7.012418 7.144977 7.985695 7.721974 1.799724 0.000000 5.411068 2.117804 4.086418 4.383370 5.318269 3.421213 5.552262 5.325772 5.994809 5.271899 6.106996 6.639786 1.104794 2.632238 3.790043 3.560119 5.444639 6.337828 3.746580 4.206902 6.197882 6.039679 5.526586 4.472650 5.734564 5.849007 7.097485 5.333927 4.527844 6.264391 6.988638 5.626531 6.606539 6.760451 7.501960 6.933078 1.783037 1.801139 0.000000 6.291696 2.122810 4.660145 4.902808 5.164185 3.404916 5.943920 4.846531 6.523145 6.660664 6.909390 5.731020 2.666925 1.104983 4.904523 4.234244 4.967093 6.271329 3.798599 3.580371 6.772066 6.002481 5.375270 3.789429 6.039660 6.766231 7.534089 6.745023 6.166101 7.718104 7.954013 6.535933 7.047992 5.574653 6.761950 5.879389 3.639393 3.154671 2.374312 0.000000 6.467356 2.180540 4.286007 5.058328 5.359789 2.787373 5.252932 5.498442 5.484623 6.776565 7.398977 6.322305 2.795168 1.120793 4.543361 4.728228 4.864464 6.409459 2.666830 2.958532 6.249841 5.266577 6.229341 4.608550 4.775218 5.808921 6.431106 6.577083 6.469715 7.879955 8.399911 7.266499 7.556986 5.928669 7.266772 6.712286 3.832939 2.709921 3.064302 1.799573 0.000000 5.873473 2.122006 4.065530 4.370323 4.207674 2.677348 5.042661 4.046299 5.728321 6.544928 6.573396 4.655031 3.397155 1.104940 4.673571 4.062980 3.704475 5.262706 3.154011 2.309747 5.931301 4.807744 4.878134 3.137790 5.222574 6.244717 6.606980 6.564449 6.344018 7.613134 7.646690 6.457644 6.502107 4.231264 5.652649 4.979803 4.227613 3.831786 3.632692 1.788814 1.799130 0.000000 0.5694125 0.5083167 0.3775450 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= 193 193 194 194 194 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9378 LenP2D= 30406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.52D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -582.325076073798 -582.447807238913 -0.122731165116 -582.698312349531 -0.250505110617 -582.697636092015 0.000676257516 -582.700680355563 -0.003044263548 -582.700726209616 -0.000045854053 -582.700733354339 -0.000007144723 -582.700518442058 0.000214912281 -582.700518860151 -0.000000418093 -582.700518847637 0.000000012515 -582.700518918278 -0.000000070641 -582.700518919526 -0.000000001249 -582.700518919636 -0.000000000110 -582.700518919638 -0.000000000002 -582.700518920 14 5.797261968226e+02 -3.407962559282e+03 1.217693463502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17882932e-01 9.92674625e-03 -1.81566528e-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 41 42 7 7 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 1 1 1 1 1 1 1 1 1 1 -0.001810938 -0.003075495 -0.015789146 -0.016220266 0.003311873 0.011400580 -0.001783810 -0.000603827 -0.001536127 0.003146455 0.009075164 0.003496711 -0.000538097 0.000818788 -0.000403588 0.006944204 -0.001707077 -0.010205455 0.010964866 -0.000295735 -0.000940593 -0.000094079 -0.001291921 -0.000761523 0.000271621 0.001155873 0.004262307 0.003996193 0.003470407 0.015917822 0.002358776 0.006305942 0.015391651 -0.000607611 -0.004791735 -0.002286151 0.012645993 -0.008618736 -0.008436666 0.012814282 -0.002952088 -0.010589767 -0.003847979 -0.008575509 0.008397086 0.002561670 0.000824060 0.002718187 0.000106780 -0.001595583 -0.001502589 -0.000443609 0.000569181 -0.000427053 -0.004354257 0.002515937 -0.000299884 -0.000795649 0.002761626 -0.003493600 -0.003154676 0.000110997 -0.001258043 -0.002471078 -0.001237223 0.001132213 0.000188648 0.000195040 0.000083570 -0.000361906 0.000886611 0.000418015 -0.006669328 0.000842345 0.001156665 0.002129726 0.005054235 -0.004529042 0.001838043 0.001488083 0.006370744 0.003661239 0.000121828 -0.003183687 -0.003870914 -0.005167093 -0.008919640 0.003019495 0.000462354 -0.001085146 0.001743212 0.002301285 -0.000887435 -0.004692795 -0.002816836 -0.009522424 0.000745563 -0.001391793 -0.001714400 -0.005012430 0.000620726 0.005237337 0.006463986 0.000045192 0.002768157 -0.000999305 -0.006260570 -0.003361342 -0.000656095 0.001200009 -0.000155916 -0.007867806 0.002377927 0.007949097 -0.001552004 0.000053612 -0.002273763 -0.001592697 0.000893641 -0.002339013 -0.006566831 0.004880711 0.007554464 0.000363408 -0.001962224 0.001647387 0.016220266 0.005173525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.707829244676 -582.707843714783 -0.000014470107 -582.707843502220 0.000000212563 -582.707843826292 -0.000000324072 -582.707843828382 -0.000000002090 -582.707843828961 -0.000000000580 -582.707843828987 -0.000000000025 -582.707843829 7 5.794639084963e+02 -3.407099965754e+03 1.217369064515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.984896 -13.977773 -9.909435 -9.907761 -9.906633 -9.905846 -9.901167 -9.898558 -9.888901 -9.877508 -9.877256 -9.875288 -9.874243 -9.873158 -0.831188 -0.820959 -0.719989 -0.694189 -0.651011 -0.632325 -0.630724 -0.622982 -0.584307 -0.566271 -0.527687 -0.516966 -0.512486 -0.467699 -0.435246 -0.420935 -0.412541 -0.396898 -0.393884 -0.386988 -0.380747 -0.372512 -0.362906 -0.359681 -0.347623 -0.342106 -0.339639 -0.332804 -0.325652 -0.321601 -0.317790 -0.315269 -0.310191 -0.302854 -0.299751 -0.286393 -0.282497 -0.270174 -0.264011 -0.256297 -0.250458 -0.158852 -0.147112 0.068494 0.076992 0.082607 0.088317 0.096972 0.104223 0.108843 0.115175 0.118819 0.122432 0.126878 0.129005 0.135602 0.143860 0.150503 0.152402 0.155213 0.162314 0.164588 0.170961 0.172666 0.173800 0.178395 0.183433 0.186242 0.190273 0.193490 0.198554 0.203262 0.207386 0.214282 0.215818 0.223042 0.226874 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-1.19686 -0.49932 0.61652 -0.17586 -0.01159 -0.29772 -0.40674 -0.02109 0.20099 1.18576 0.91119 0.79205 0.28641 0.01170 -0.00934 0.63750 0.21533 -0.55543 -0.37672 0.26525 0.39271 -0.64784 -0.15226 0.04899 0.22159 -0.09938 -0.32006 -0.09885 0.37169 -0.24101 -0.01778 -0.10604 0.00881 -0.06232 -0.07942 -0.03394 -0.04973 0.04240 0.02459 -0.03275 0.00778 0.00151 0.03687 -0.00189 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15945 0.83082 0.83230 0.77149 0.95232 0.88879 1.15087 0.14749 0.03881 0.35287 1.15940 0.83091 0.83132 0.74092 1.00834 1.04189 0.95652 0.19234 0.19907 0.12946 1.17433 0.81398 0.72039 0.60807 0.85005 0.89345 0.87104 0.02792 0.09985 0.05656 1.17442 0.81399 0.72731 0.60953 0.78554 0.86626 0.91333 -0.06677 -0.02368 0.14683 1.17429 0.81416 0.72413 0.64514 0.92329 0.85602 0.87939 0.21547 0.05382 0.14349 1.17436 0.81408 0.72762 0.66028 0.88128 0.92940 0.80832 0.11393 0.23250 0.07996 1.17428 0.81421 0.72002 0.63708 0.92208 0.87409 0.86303 0.18373 0.10203 0.10496 1.17430 0.81423 0.72317 0.62342 0.92095 0.85062 0.88112 0.20487 0.05729 0.16048 1.17426 0.81433 0.72319 0.69392 0.91110 0.87906 0.90917 0.22703 0.16746 0.22363 1.17429 0.81429 0.73323 0.69423 0.93952 0.82874 0.90605 0.23361 0.11538 0.20620 1.17430 0.81428 0.73357 0.68856 0.89068 0.89332 0.88938 0.18419 0.17642 0.19144 1.17427 0.81435 0.72470 0.68383 0.91356 0.88234 0.90238 0.23155 0.16355 0.20771 1.17429 0.81433 0.73313 0.69129 0.94434 0.84850 0.88229 0.22630 0.14710 0.16894 1.17431 0.81430 0.73473 0.68180 0.82123 0.90769 0.94185 0.11886 0.19031 0.22898 0.52060 0.27293 0.51171 0.28627 0.51728 0.29845 0.51254 0.27175 0.51215 0.29394 0.51735 0.27688 0.51060 0.24880 0.51511 0.29194 0.51634 0.27200 0.51289 0.26102 0.51274 0.27356 0.51096 0.28450 0.51097 0.27186 0.51671 0.24837 0.50828 0.30490 0.51350 0.27328 0.51396 0.27138 0.50866 0.30675 0.51657 0.24579 0.51102 0.28339 0.51084 0.28213 0.51139 0.27467 0.51500 0.25371 0.50827 0.30306 0.51325 0.26914 0.51343 0.26666 0.50880 0.30405 0.51383 0.26178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H H H H H H -0.125200 -0.090164 -0.115629 0.053243 -0.429208 -0.421736 -0.395523 -0.410457 -0.723129 -0.645550 -0.636136 -0.698238 -0.630509 -0.614054 0.206475 0.202026 0.184271 0.215709 0.193907 0.205774 0.240604 0.192957 0.211659 0.226090 0.213694 0.204545 0.217166 0.234920 0.186821 0.213218 0.214666 0.184589 0.237639 0.205589 0.207029 0.213944 0.231286 0.188664 0.217611 0.219908 0.187143 0.224386 0.00000 -3.77072286e-01 2.05865561e-01 -2.39666137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9584 0.5233 -0.6092 1.2504 -89.1255 -91.8398 -92.0056 -0.1597 -1.9401 -1.8070 1.8648 -0.8495 -1.0153 -0.1597 -1.9401 -1.8070 3.2660 5.3963 -6.7927 5.9211 -1.5923 -13.6180 0.1853 0.3244 -5.0716 0.3236 -2015.6408 -2007.7716 -965.3986 78.8741 -0.4932 84.4714 -107.7511 27.9582 -114.4823 -661.2728 -494.7465 -498.8190 -45.1014 3.4161 29.0854 0 -582.7078438 9.632E-9 1.385E-5 1.3864237,-0.6315957,-0.754828,-0.1187581,-1.4424507,-1.3434812 C01 [X(C12H28N2)] -0.3770723 0.2058656 -0.2396661 @ 0.000000072 0.000025057 -0.000002733 -0.000020792 0.000028792 0.000048357 0.000063205 -0.000000734 0.000016854 -0.000007405 0.000003863 -0.000017689 0.000011618 -0.000012793 -0.000005175 -0.000042489 -0.000028825 -0.000038784 -0.000008694 0.000028564 -0.000041406 -0.000003991 -0.000013241 0.000016649 0.000005878 -0.000012662 -0.000010707 -0.000014169 0.000000376 -0.000001621 -0.000021292 -0.000021509 0.000010830 -0.000002415 0.000010329 -0.000001851 -0.000023092 -0.000003433 -0.000009747 0.000022509 0.000014970 -0.000003774 0.000011088 0.000004986 0.000000326 -0.000001470 -0.000004139 0.000007745 0.000005568 0.000009832 0.000010823 0.000006754 -0.000000135 -0.000005270 0.000014066 0.000009998 0.000012382 0.000006665 0.000006098 0.000010522 0.000016816 0.000005781 0.000000139 0.000004015 -0.000001553 -0.000006112 -0.000003887 0.000006364 0.000005123 -0.000002222 -0.000006417 -0.000003720 0.000000101 0.000005361 0.000001090 0.000002163 0.000007728 -0.000013745 0.000015543 0.000008482 -0.000004251 -0.000016886 0.000002121 -0.000002300 -0.000001706 -0.000003072 -0.000008003 0.000000139 -0.000005584 -0.000003795 -0.000000338 -0.000014871 -0.000008366 -0.000007759 -0.000003813 -0.000006996 0.000007354 -0.000021962 0.000000471 -0.000003494 -0.000000598 0.000017103 0.000003162 0.000000703 0.000005216 -0.000006590 -0.000001672 0.000007109 -0.000002342 -0.000007323 -0.000004868 0.000003442 -0.000006209 0.000004223 -0.000004587 -0.000004131 -0.000003338 -0.000003502 -0.000003813 0.000007324 -0.000000147 0.000004294 0.000010842 -0.000000889 -0.000005212 0.000011122 172.1418 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264895 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20637.inp" -scrdir="/scratch/" chk=000264895-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 000264895 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 14 14 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 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000487 0.000088 0.045223 0.021553 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.543804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.5591142342 196 448 196 57 57 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.388340 0.000000 2.532893 2.556354 0.000000 1.507152 3.022196 1.562923 0.000000 2.521962 3.628485 2.594173 1.561642 0.000000 3.904672 1.485914 1.550420 2.574717 3.108712 0.000000 3.062085 3.912266 1.554909 2.589627 3.132441 2.561734 0.000000 3.551979 3.880704 3.783504 2.607690 1.546946 3.899706 4.600203 0.000000 4.345659 4.571889 2.604539 3.964853 4.642336 3.214359 1.545419 6.059379 0.000000 1.481200 4.718174 2.936524 2.502147 3.868208 4.347334 3.521773 4.831760 4.387361 0.000000 1.481575 5.266618 3.860252 2.476995 2.954105 5.044627 4.450644 3.449928 5.802861 2.417688 0.000000 4.826465 5.071054 5.011703 3.981704 2.574227 4.978493 5.540653 1.543734 6.990542 6.211139 4.601901 0.000000 4.706775 1.476705 3.092516 3.653484 4.680342 2.474857 4.503476 4.982087 4.890624 4.574794 5.612071 6.322076 0.000000 5.755193 1.477350 3.849523 4.310148 4.538371 2.448326 5.000362 4.497745 5.536491 6.185920 6.539778 5.376787 2.443470 0.000000 2.723880 2.812034 1.108340 2.174759 3.530952 2.151045 2.155012 4.612519 2.702265 2.523298 4.089364 5.957625 2.774595 4.207975 0.000000 2.151786 2.571059 2.161707 1.120926 2.179251 2.724261 3.521643 2.563312 4.743749 2.800428 2.724459 4.090599 3.042098 3.861902 2.472475 0.000000 3.329555 3.488540 2.563581 2.198406 1.106964 2.700438 2.833717 2.158155 4.230204 4.560255 3.998395 2.772192 4.724604 4.180152 3.648694 2.855687 0.000000 2.503552 4.688035 3.236079 2.190298 1.107339 4.021126 3.354918 2.197284 4.893270 3.966450 2.725581 2.813815 5.664049 5.627271 4.119998 2.990191 1.759334 0.000000 4.704214 2.154339 2.181583 3.533112 4.128043 1.121771 2.756527 5.000528 2.824224 4.930642 5.969198 6.002662 2.743998 2.791551 2.465694 3.737660 3.598821 4.949566 0.000000 4.272377 2.098988 2.182328 2.866073 2.799313 1.107520 2.790248 3.511642 3.606689 5.012811 5.283116 4.304187 3.399918 2.562568 3.071136 3.151690 2.068012 3.694411 1.785273 0.000000 2.555874 4.699300 2.163251 2.656730 3.229040 3.488362 1.106880 4.756050 2.182622 3.023184 3.893112 5.693594 5.190014 5.898118 2.572499 3.698801 3.216467 3.125577 3.803492 3.715988 0.000000 3.618834 4.149391 2.192169 2.949884 2.911525 2.738802 1.109121 4.346003 2.180137 4.390537 4.831633 5.011857 5.037064 5.002840 3.072382 3.912688 2.294010 3.072858 2.995517 2.507199 1.770923 0.000000 3.414906 4.430027 4.268601 2.844783 2.187970 4.608763 5.175406 1.108354 6.655807 4.621186 2.890433 2.180195 5.293115 5.179828 4.921702 2.605380 3.082822 2.573673 5.727489 4.417042 5.156349 5.089294 0.000000 4.028474 3.114804 3.733399 2.818603 2.168279 3.472129 4.793337 1.108095 6.119269 5.104996 4.105102 2.187016 4.253703 3.551340 4.485531 2.439512 2.498886 3.096483 4.560981 3.143012 5.153825 4.601844 1.770720 0.000000 5.084402 4.287306 2.917181 4.416170 5.000821 2.957568 2.213874 6.287183 1.105700 5.165364 6.526629 7.166053 4.650149 5.014757 3.061485 5.053088 4.418858 5.423688 2.241997 3.307577 3.117307 2.551862 6.992558 6.181343 0.000000 4.362070 4.779914 2.857699 4.193588 5.173406 3.628749 2.200122 6.554732 1.107364 4.027149 5.838470 7.644308 4.763223 5.873102 2.504327 4.849355 4.948416 5.442665 3.210963 4.275759 2.558273 3.108121 7.015204 6.574779 1.785495 0.000000 4.971004 5.612781 3.557336 4.761628 5.256444 4.201218 2.197865 6.739275 1.105858 5.067838 6.376872 7.525830 5.993768 6.514270 3.727599 5.650846 4.793223 5.315289 3.809966 4.418251 2.509745 2.529358 7.352975 6.917091 1.782973 1.785258 0.000000 2.142371 4.698234 2.668297 2.844208 4.236769 4.104722 2.979309 5.398391 3.525989 1.102706 3.379132 6.741931 4.489375 6.153976 2.054752 3.302478 4.696343 4.369545 4.456507 4.850115 2.541560 3.995904 5.379564 5.601805 4.345641 3.018617 4.190985 0.000000 2.183161 4.394608 3.218148 2.774067 4.244161 4.373170 4.177188 4.938333 4.966094 1.121460 2.822636 6.424437 3.994207 5.850476 2.623811 2.611702 4.966294 4.563387 4.973161 5.158968 3.909095 5.052010 4.639743 5.011179 5.582193 4.525249 5.787072 1.802249 0.000000 2.114340 5.809987 3.982807 3.440597 4.635647 5.433020 4.350684 5.554676 5.155785 1.104680 2.551075 6.857715 5.624642 7.274775 3.581972 3.752647 5.402184 4.519976 5.999180 6.053665 3.643002 5.191264 5.201335 5.951745 6.034420 4.734333 5.687449 1.777979 1.798126 0.000000 2.120724 6.257170 4.651170 3.429759 3.943067 5.965915 5.040541 4.502759 6.284605 2.614946 1.104990 5.542615 6.480260 7.578396 4.747152 3.738964 4.941147 3.523029 6.813833 6.250331 4.292215 5.492597 3.896869 5.202798 7.122704 6.219482 6.748304 3.564752 3.146382 2.258092 0.000000 2.179859 5.109991 4.218529 2.795778 3.383588 5.209473 5.116943 3.469396 6.428329 2.762164 1.120978 4.733976 5.319861 6.340792 4.332046 2.568843 4.460466 3.441205 6.179118 5.526967 4.719342 5.538531 2.690672 3.920528 7.048824 6.390927 7.126392 3.818293 2.707416 2.962314 1.801756 0.000000 2.137139 5.523302 4.202954 2.736271 2.577094 5.241932 4.659295 2.905844 6.129495 3.385518 1.101650 3.784602 6.120083 6.652137 4.681048 3.090057 3.628288 2.109701 6.229597 5.248681 4.138772 4.787948 2.363867 3.782929 6.810153 6.349680 6.626921 4.231685 3.842456 3.561531 1.781206 1.796133 0.000000 5.315541 4.995899 5.020444 4.298493 2.838642 4.759714 5.400331 2.199376 6.743755 6.683390 5.353285 1.107010 6.375276 5.100774 6.049782 4.513088 2.581766 3.160288 5.674216 3.897783 5.708078 4.705005 3.107886 2.553639 6.792537 7.512638 7.228463 7.058836 6.941543 7.414950 6.309674 5.574700 4.587997 0.000000 4.853137 5.908149 5.423111 4.306953 2.845402 5.641295 5.732058 2.200101 7.224858 6.308430 4.475142 1.106978 7.111445 6.349885 6.372251 4.599748 3.145639 2.634673 6.646698 4.982886 5.696772 5.173790 2.551524 3.113302 7.531874 7.890983 7.635946 6.870903 6.667842 6.812157 5.267856 4.779042 3.494530 1.784735 0.000000 5.646674 5.576393 5.884355 4.804673 3.538613 5.728966 6.553424 2.204057 7.988113 6.973086 5.252263 1.105834 6.782921 5.716202 6.769419 4.702040 3.786454 3.836398 6.765855 5.085520 6.729490 6.061641 2.525994 2.538551 8.112881 8.606438 8.572727 7.582724 7.059478 7.601455 6.184108 5.189604 4.449916 1.787184 1.787721 0.000000 3.955850 2.131044 2.776945 3.187306 4.479690 2.763083 4.212337 4.920085 4.671097 3.603941 4.864922 6.378910 1.103803 3.399339 2.189950 2.584309 4.723883 5.344919 3.139087 3.772157 4.699406 4.921245 5.062584 4.378695 4.673834 4.382950 5.761093 3.567835 2.941732 4.612787 5.634600 4.573624 5.520503 6.572796 7.044251 6.899615 0.000000 5.412753 2.175371 3.500799 4.416745 5.462305 2.780522 4.679965 5.924087 4.705301 5.135926 6.472386 7.207025 1.120782 2.817728 3.050123 3.990582 5.354755 6.409897 2.575219 3.749448 5.461306 5.255473 6.318054 5.215237 4.299681 4.496731 5.791714 4.822507 4.626105 6.173511 7.281413 6.274615 7.012417 7.144978 7.985695 7.721974 1.799723 0.000000 5.411068 2.117804 4.086418 4.383369 5.318269 3.421213 5.552261 5.325772 5.994809 5.271898 6.106996 6.639786 1.104794 2.632238 3.790043 3.560119 5.444639 6.337828 3.746580 4.206902 6.197882 6.039679 5.526585 4.472650 5.734563 5.849007 7.097485 5.333927 4.527844 6.264390 6.988638 5.626531 6.606539 6.760451 7.501960 6.933078 1.783036 1.801139 0.000000 6.291697 2.122810 4.660146 4.902808 5.164185 3.404916 5.943920 4.846531 6.523145 6.660664 6.909391 5.731020 2.666925 1.104983 4.904523 4.234245 4.967093 6.271329 3.798599 3.580370 6.772066 6.002481 5.375270 3.789430 6.039660 6.766231 7.534089 6.745023 6.166101 7.718105 7.954014 6.535934 7.047992 5.574654 6.761951 5.879389 3.639393 3.154671 2.374313 0.000000 6.467356 2.180541 4.286008 5.058328 5.359789 2.787373 5.252933 5.498442 5.484623 6.776565 7.398977 6.322305 2.795168 1.120792 4.543361 4.728228 4.864464 6.409459 2.666830 2.958532 6.249841 5.266577 6.229341 4.608550 4.775217 5.808922 6.431106 6.577082 6.469715 7.879956 8.399911 7.266500 7.556986 5.928669 7.266773 6.712286 3.832939 2.709922 3.064303 1.799573 0.000000 5.873474 2.122007 4.065531 4.370324 4.207674 2.677348 5.042661 4.046299 5.728321 6.544929 6.573396 4.655032 3.397156 1.104940 4.673571 4.062980 3.704476 5.262706 3.154012 2.309747 5.931302 4.807744 4.878134 3.137790 5.222575 6.244718 6.606981 6.564450 6.344018 7.613135 7.646690 6.457645 6.502107 4.231265 5.652649 4.979803 4.227614 3.831787 3.632692 1.788813 1.799130 0.000000 C12H28N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,9,13,14,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s5;s7;s1;s1;s8;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5694125 0.5083167 0.3775449 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= 9870 NPrTT= 47964 LenC2= 9378 LenP2D= 30406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.52D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -582.344770359189 -582.460528324806 -0.115757965617 -582.704321006923 -0.243792682117 -582.703839299767 0.000481707155 -582.707540977159 -0.003701677392 -582.707585197402 -0.000044220242 -582.707591551678 -0.000006354277 -582.707871496070 -0.000279944391 -582.707872008508 -0.000000512438 -582.707871992999 0.000000015509 -582.707872069919 -0.000000076919 -582.707872070645 -0.000000000727 -582.707872070808 -0.000000000162 -582.707872070820 -0.000000000013 -582.707872071 14 5.794637749469e+02 -3.407099696250e+03 1.217368934999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329629. IVT= 136570 IEndB= 136570 NGot= 939524096 MDV= 753017056 LenX= 753017056 LenY= 752978199 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205073. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.23D+02 1.41D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 1.03D+01 3.48D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.10D-02 8.66D-03. 126 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.27D-06 1.13D-04. 43 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 7.83D-11 6.11D-07. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.93D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 550 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.806 -0.676 152.452 1.893 1.277 134.183 223.774 1.538 225.886 0.950 2.089 220.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2976.200S Mon Mar 5 20:49:35 2018 -13.98490 -13.97779 -9.90944 -9.90776 -9.90663 -9.90584 -9.90117 -9.89856 -9.88891 -9.87751 -9.87725 -9.87530 -9.87424 -9.87316 -0.83119 -0.82096 -0.71999 -0.69419 -0.65101 -0.63233 -0.63072 -0.62298 -0.58431 -0.56627 -0.52769 -0.51696 -0.51249 -0.46770 -0.43525 -0.42093 -0.41254 -0.39690 -0.39389 -0.38699 -0.38075 -0.37251 -0.36291 -0.35968 -0.34763 -0.34210 -0.33964 -0.33280 -0.32565 -0.32160 -0.31779 -0.31527 -0.31019 -0.30285 -0.29975 -0.28639 -0.28250 -0.27018 -0.26401 -0.25630 -0.25046 -0.15886 -0.14712 0.06849 0.07700 0.08261 0.08832 0.09697 0.10422 0.10884 0.11517 0.11882 0.12243 0.12687 0.12900 0.13562 0.14387 0.15050 0.15240 0.15522 0.16231 0.16461 0.17097 0.17266 0.17380 0.17839 0.18342 0.18624 0.19027 0.19350 0.19856 0.20326 0.20738 0.21429 0.21582 0.22304 0.22687 0.23202 0.24083 0.24647 0.25153 0.26070 0.27009 0.27406 0.27742 0.28156 0.29632 0.29719 0.30549 0.32090 0.32549 0.33174 0.33400 0.34115 0.34291 0.34943 0.35856 0.37242 0.37342 0.37980 0.38396 0.39050 0.40120 0.40914 0.42238 0.43604 0.44644 0.46115 0.46600 0.48685 0.49799 0.50852 0.54055 0.54695 0.55649 0.57433 0.60341 0.61887 0.65570 0.66990 0.67704 0.70065 0.73826 0.80807 0.82817 0.85928 0.87005 0.89038 0.90090 0.91367 0.92170 0.94311 0.95969 0.98112 0.99139 1.01311 1.02885 1.04153 1.04360 1.04676 1.07403 1.07511 1.08257 1.09344 1.09986 1.11199 1.11955 1.12186 1.14057 1.14225 1.15889 1.16171 1.18167 1.19112 1.22099 1.22807 1.24040 1.26350 1.27368 1.28940 1.32308 1.35022 1.38287 1.40745 1.41374 1.49227 1.58015 1.62116 22.48301 22.54025 22.56434 22.58090 22.60068 22.61481 22.62875 22.64836 22.69409 22.69730 22.70715 22.72529 31.54575 31.57292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H H H H H H -0.125276 -0.090235 -0.115775 0.053156 -0.429161 -0.421713 -0.395302 -0.410485 -0.723286 -0.645503 -0.635992 -0.698268 -0.630261 -0.614047 0.206538 0.202037 0.184252 0.215718 0.193890 0.205781 0.240619 0.192922 0.211653 0.226097 0.213732 0.204582 0.217194 0.234930 0.186812 0.213220 0.214637 0.184538 0.237597 0.205594 0.207037 0.213955 0.231238 0.188619 0.217552 0.219897 0.187114 0.224391 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 N N C C C C C C C C C C C C -0.125276 -0.090235 0.090763 0.255193 -0.029191 -0.022043 0.038240 0.027265 -0.087779 -0.010541 0.000781 -0.071681 0.007149 0.017355 0.00000 3.98897842e-01 9.46637275e-02 -2.72091172e-01 1.50806074e+02 -6.75656185e-01 1.52451551e+02 1.89338793e+00 1.27657000e+00 1.34183287e+02 -13.5879 -6.9222 -0.0007 0.0005 0.0009 8.4699 31.0117 37.7803 52.1545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7606 37.5604 52.0938 58.2272 78.8405 89.5909 106.5459 127.2543 160.8844 190.5086 212.5437 222.5110 231.5256 234.5080 242.8821 248.6953 265.1646 293.4122 296.7702 317.1704 345.0861 354.8072 366.2525 381.6445 459.0883 476.7497 498.4095 539.8090 618.1373 726.6404 765.0144 789.7251 813.1184 821.9490 873.0965 892.9963 932.0262 966.9978 977.7316 998.9547 1031.6914 1033.2105 1039.1161 1052.0734 1057.2170 1076.2119 1086.1278 1087.5405 1099.4404 1107.8561 1122.5419 1134.2696 1141.0321 1149.5565 1190.0431 1212.2145 1217.9963 1244.8683 1250.8582 1258.2451 1262.3609 1271.3239 1285.1237 1302.2170 1310.6847 1332.1151 1342.4574 1349.1826 1367.3478 1371.7296 1385.0315 1391.2851 1416.5778 1418.7687 1440.3040 1445.1078 1456.0481 1461.2402 1463.3573 1468.1576 1470.6999 1475.3210 1475.6541 1476.3678 1476.6690 1477.6269 1481.2754 1483.5445 1486.1488 1490.0340 1490.8378 1496.8600 2833.7357 2834.5179 2841.0609 2846.1328 2855.4919 2858.9696 2966.4560 2968.6047 2969.9738 2974.1983 2985.2444 2985.7157 3007.7709 3012.4917 3015.7404 3023.2854 3026.5055 3027.9941 3028.9704 3037.6125 3062.2467 3064.1705 3066.9466 3068.2436 3074.3839 3078.8964 3080.6925 3091.3592 2.7411 3.0371 3.0268 2.3771 2.3909 2.4246 2.2358 2.1874 1.7477 2.0490 1.7514 1.3413 1.1178 1.1841 1.3046 1.3485 1.2582 3.0105 2.3487 2.7057 2.3060 2.5839 2.0097 2.4300 2.1890 2.2725 2.6228 3.0211 3.0144 1.1792 1.4559 2.3320 2.5829 2.1704 1.6392 1.7237 1.5284 2.2338 1.9340 2.0115 1.6730 1.6990 2.0372 2.2481 2.4148 1.6143 1.3793 1.2927 1.6827 1.8675 1.9516 1.6690 1.7427 2.1722 2.0526 2.5388 1.5536 1.8080 1.6764 1.7105 1.4599 1.3865 1.2455 1.2421 1.1921 1.4324 1.3706 1.5019 1.3784 1.4002 1.2210 1.2114 1.1377 1.1435 1.1434 1.1722 1.0881 1.0544 1.0619 1.0518 1.0584 1.0498 1.0466 1.0482 1.0479 1.0452 1.0576 1.0539 1.0557 1.0706 1.0649 1.0789 1.0684 1.0580 1.0580 1.0717 1.0652 1.0602 1.0361 1.0378 1.0619 1.0602 1.0724 1.0670 1.0872 1.0979 1.0715 1.0722 1.0729 1.0944 1.0746 1.1018 1.0996 1.1010 1.0991 1.0991 1.1012 1.1006 1.0998 1.0983 0.0014 0.0025 0.0048 0.0047 0.0088 0.0115 0.0150 0.0209 0.0267 0.0438 0.0466 0.0391 0.0353 0.0384 0.0453 0.0491 0.0521 0.1527 0.1219 0.1604 0.1618 0.1916 0.1588 0.2085 0.2718 0.3043 0.3839 0.5187 0.6786 0.3668 0.5020 0.8569 1.0062 0.8639 0.7362 0.8098 0.7823 1.2307 1.0893 1.1827 1.0492 1.0686 1.2960 1.4661 1.5902 1.1016 0.9587 0.9008 1.1984 1.3504 1.4489 1.2651 1.3368 1.6913 1.7127 2.1980 1.3579 1.6508 1.5454 1.5956 1.3706 1.3203 1.2120 1.2410 1.2066 1.4976 1.4554 1.6108 1.5184 1.5524 1.3800 1.3815 1.3451 1.3561 1.3975 1.4423 1.3592 1.3265 1.3398 1.3357 1.3488 1.3463 1.3427 1.3461 1.3463 1.3445 1.3672 1.3666 1.3738 1.4005 1.3946 1.4243 5.0550 5.0081 5.0317 5.1151 5.1174 5.1057 5.3717 5.3883 5.5187 5.5255 5.6308 5.6040 5.7949 5.8701 5.7417 5.7741 5.7904 5.9122 5.8091 5.9900 6.0750 6.0907 6.0910 6.0965 6.1325 6.1469 6.1497 6.1838 0.2595 0.1327 0.2376 0.5198 0.4408 0.6027 0.0499 0.3137 0.6254 0.0544 0.0514 0.1836 0.0417 0.0688 0.7652 0.2463 0.0663 0.7849 4.8060 5.1590 3.2420 2.5574 4.0189 1.0117 0.1830 2.6746 0.9487 5.9797 2.7799 7.0772 11.6471 8.4288 11.7986 6.8488 6.6827 4.7654 11.0386 6.3524 9.8764 23.0099 19.2130 21.3926 10.4577 9.7208 0.9191 7.1779 3.7231 1.3995 2.5483 12.4191 12.9429 2.3080 10.2719 5.8948 13.4197 13.0754 4.2376 1.6305 4.3319 3.5689 1.3272 5.3339 3.5385 6.4075 7.5617 1.9608 2.4349 0.7779 8.8486 4.5121 10.3061 14.8072 0.1355 3.3367 1.1082 7.8553 5.2351 12.3240 12.8971 4.9734 15.4241 19.9065 8.2106 0.9204 1.7817 6.3005 24.2605 9.3409 7.3959 13.6447 9.6634 35.3405 55.1967 77.5726 76.9813 45.0764 177.1731 255.5432 47.7311 37.5518 4.8562 4.0253 11.1768 53.8747 55.4742 0.7484 41.2562 39.6353 19.1127 16.4001 70.3557 19.1939 51.2540 92.0671 50.7258 64.9281 28.2773 61.4887 37.8042 35.4295 7 7 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 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.01 0.05 -0.05 -0.08 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.05 -0.02 0.04 -0.04 0.06 -0.01 0.01 0.04 0.01 -0.03 0.02 0.09 -0.02 -0.02 -0.06 0.02 0.01 0.02 0.01 0.02 -0.06 -0.05 -0.03 0.11 0.22 -0.14 0.07 -0.07 0.03 -0.13 -0.02 0.05 0.01 -0.03 0.05 0.03 -0.09 -0.07 0.08 -0.08 -0.03 -0.02 -0.07 0.10 0.12 -0.12 0.14 -0.10 -0.03 0.09 0.06 0.09 0.05 0.03 0.00 0.06 0.06 -0.02 0.04 0.13 0.03 -0.07 -0.15 -0.13 -0.06 -0.06 0.02 0.01 -0.03 0.00 0.01 0.05 0.06 0.00 0.03 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