Gaussian 09 GINC-KIMIK2019 CBGUSER 000268032 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24035.inp" -scrdir="/scratch/" chk=000268032.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 000268032 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 4 29 13 13 22 37 5 6 7 8 23 24 9 11 10 12 13 14 15 25 16 26 17 27 18 28 21 30 19 31 20 32 19 33 20 34 35 36 22 38 39 1.4373 1.0039 1.2267 1.4313 1.3938 1.0231 1.556 1.529 1.5251 1.4962 1.1173 1.1097 1.4017 1.4023 1.4012 1.4028 1.4656 1.3663 1.3976 1.0945 1.3982 1.0879 1.3974 1.0884 1.3968 1.0937 1.4321 1.0927 1.398 1.0884 1.3981 1.0878 1.3987 1.088 1.3986 1.0885 1.0878 1.0878 1.3675 1.0871 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 13 22 1 1 1 5 5 6 4 4 4 8 8 23 4 4 9 4 4 10 5 5 13 6 6 15 7 7 16 6 6 17 7 7 18 2 2 3 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 14 14 22 3 3 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 22 37 37 5 6 7 6 7 7 8 23 24 23 24 24 9 11 11 10 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 3 8 8 21 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 22 38 38 21 39 39 110.8086 122.5272 117.3683 120.1016 107.592 104.4636 108.9879 109.6651 115.0363 110.5191 116.3018 106.6354 109.3068 109.0795 110.1634 104.6656 119.8618 120.575 119.5616 121.8021 118.7849 119.3914 118.1161 121.9199 119.9412 120.18 119.4085 120.4108 120.2153 120.2837 119.501 120.1091 120.3966 119.4901 120.3189 119.2851 120.3955 115.2548 128.6549 116.0873 121.5279 120.8337 117.6383 120.1574 119.7695 120.0731 120.1976 119.8344 119.9679 120.2091 119.828 119.9624 120.1049 119.8238 120.0709 119.7824 120.1303 120.0871 119.7675 120.1307 120.1013 119.9209 119.0419 121.0369 119.9933 117.0239 122.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 22 22 37 37 13 13 37 37 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 23 23 24 24 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 14 14 5 5 13 13 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 14 14 38 38 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 4 4 4 13 13 13 13 22 22 22 22 5 5 5 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 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 5 6 7 2 8 2 8 21 39 21 39 8 23 24 8 23 24 8 23 24 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 2 3 2 3 21 30 21 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 22 38 22 38 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 3 39 3 39 55.3675 171.8786 -69.9847 179.471 0.0498 -1.1416 179.4372 -0.4203 179.6865 -179.7915 0.3154 -91.1606 30.7259 143.3484 155.7881 -82.3254 30.2971 30.4958 152.3823 -94.9953 -6.6932 173.771 108.3714 -71.1644 -123.7786 56.6855 162.4493 -19.2507 41.5525 -140.1475 -83.2948 95.0052 59.8225 -121.9182 -60.7656 117.4937 -175.1209 3.1384 -179.4177 0.8846 0.1229 -179.5748 179.3632 -1.3865 -0.174 179.0763 178.9863 -1.0073 0.6964 -179.2972 -179.1146 0.6486 -0.7729 178.9904 -0.7176 178.612 -179.0126 0.3171 -178.5522 1.3803 -0.324 179.6085 0.0452 -179.8627 179.7398 -0.168 -0.1984 179.951 179.7952 -0.0553 0.0575 179.8018 -179.1997 0.5446 0.3501 -179.884 -179.4104 0.3554 -0.0495 -179.8639 -179.9841 0.2016 -0.1623 -179.9815 179.7452 -0.074 -0.23 -179.9747 179.6203 -0.1243 0.111 179.9303 -179.6329 0.1864 0.1542 179.8989 -179.611 0.1337 0.4199 -179.6935 -179.7695 0.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 234 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= 13861 NPrTT= 71389 LenC2= 12530 LenP2D= 40556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.93D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00329 0.00554 0.00858 0.01339 0.01378 0.01487 0.01538 0.01551 0.01774 0.01807 0.01966 0.02004 0.02065 0.02089 0.02091 0.02097 0.02104 0.02110 0.02111 0.02111 0.02113 0.02115 0.02117 0.02119 0.02139 0.02161 0.02188 0.02260 0.02363 0.03585 0.04311 0.04324 0.05436 0.06578 0.07735 0.08854 0.09854 0.13762 0.15353 0.15576 0.15619 0.15860 0.15955 0.15984 0.15997 0.16000 0.16001 0.16003 0.16008 0.16018 0.16038 0.16053 0.17771 0.19650 0.21010 0.21665 0.21988 0.21991 0.22024 0.22043 0.22170 0.23371 0.23438 0.23978 0.24201 0.24864 0.27501 0.28371 0.29227 0.30127 0.31449 0.31946 0.32575 0.32921 0.34289 0.34380 0.34452 0.34491 0.34795 0.34913 0.34992 0.35020 0.35052 0.35071 0.35091 0.35146 0.35210 0.35474 0.37077 0.39426 0.39872 0.41689 0.41834 0.42290 0.42434 0.43687 0.44026 0.44704 0.44750 0.45357 0.45640 0.45775 0.45949 0.46087 0.46280 0.49030 0.50304 0.50866 0.73334 1.03582 RFO step: Lambda=-1.35638535D-08. 1 2 0.00104101 0.00000073 0.00000045 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.76035 1.92093 2.43068 2.67332 2.60886 1.93793 2.99727 2.93202 2.91986 2.87301 2.09502 2.08865 2.67738 2.67844 2.68060 2.67910 2.76385 2.63999 2.67011 2.06588 2.67136 2.07076 2.67025 2.06984 2.66760 2.06775 2.70849 2.07289 2.67180 2.07180 2.67028 2.07185 2.67185 2.07174 2.67366 2.07157 2.07142 2.07128 2.61785 2.06261 2.06468 1.87842 2.18672 1.98934 2.10707 1.91059 1.84698 1.92754 1.85838 1.97116 1.94390 2.08166 1.81772 1.89579 1.91400 1.88321 1.85987 2.07943 2.12905 2.07360 2.14495 2.06965 2.06805 2.10262 2.11057 2.06877 2.10452 2.06116 2.11716 2.10950 2.09889 2.07478 2.10560 2.09632 2.08088 2.10812 2.05979 2.11525 2.05467 2.20984 2.01867 2.14383 2.06925 2.07008 2.10079 2.08844 2.09395 2.09757 2.08987 2.09575 2.09940 2.08878 2.09496 2.10018 2.08947 2.09354 2.08242 2.10136 2.09936 2.08294 2.09951 2.10074 2.06819 2.11823 2.09677 2.08016 2.04236 2.16066 0.84232 2.83873 -1.33853 -3.13644 0.00911 -0.00634 3.13920 -0.00730 3.13430 -3.13668 0.00492 -1.37911 0.76106 2.73809 2.91501 -1.22800 0.74903 0.77623 2.91640 -1.38975 -0.41476 2.77784 1.61732 -1.47327 -2.51001 0.68259 2.72864 -0.44829 0.58269 -2.59424 -1.50756 1.59869 0.91931 -2.27603 -1.17260 1.91525 3.09137 -0.10396 -3.08743 0.08200 0.00479 -3.10896 3.08462 -0.08701 -0.00613 3.10543 3.11154 -0.03481 0.00526 -3.14110 -3.11055 0.03973 -0.00271 -3.13562 -0.05299 3.08425 3.14107 -0.00487 -3.08945 0.04592 -0.00058 3.13479 0.00184 -3.13440 3.11468 -0.02155 -0.00440 3.13831 -3.14129 0.00142 0.00087 3.13223 -3.11096 0.02041 -0.00070 3.14148 3.13193 -0.00907 0.00265 -3.13922 -3.13271 0.00860 -0.00713 -3.13858 3.12908 -0.00237 0.00089 -3.14118 3.14136 -0.00071 0.00579 3.13725 -3.12554 0.00592 0.00163 -3.13948 -3.14055 0.00153 0.00107 -3.14053 -3.14025 0.00133 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00006 -0.00003 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00013 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00006 0.00006 0.00003 -0.00003 0.00003 -0.00007 0.00007 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00016 -0.00014 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00022 -0.00013 -0.00009 -0.00017 -0.00007 -0.00003 -0.00021 -0.00011 -0.00007 -0.00186 -0.00159 -0.00191 -0.00164 -0.00185 -0.00158 0.00013 0.00016 0.00011 0.00015 0.00011 0.00015 0.00007 0.00011 -0.00001 0.00004 -0.00008 -0.00004 0.00015 0.00015 -0.00011 -0.00011 -0.00017 -0.00004 0.00010 0.00022 0.00006 0.00004 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 0.00008 0.00005 0.00004 0.00000 -0.00006 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00014 -0.00011 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00004 0.00009 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00007 0.00003 -0.00010 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00001 2.76032 1.92089 2.43065 2.67332 2.60886 1.93793 2.99734 2.93198 2.91986 2.87302 2.09504 2.08862 2.67735 2.67845 2.68060 2.67910 2.76386 2.63997 2.67011 2.06588 2.67136 2.07075 2.67025 2.06986 2.66760 2.06774 2.70850 2.07289 2.67179 2.07181 2.67026 2.07185 2.67186 2.07175 2.67366 2.07157 2.07142 2.07128 2.61783 2.06261 2.06468 1.87829 2.18673 1.98936 2.10704 1.91058 1.84697 1.92752 1.85832 1.97122 1.94393 2.08162 1.81775 1.89572 1.91407 1.88318 1.85992 2.07942 2.12905 2.07361 2.14496 2.06965 2.06805 2.10257 2.11061 2.06880 2.10452 2.06119 2.11714 2.10951 2.09888 2.07479 2.10560 2.09633 2.08087 2.10811 2.05980 2.11524 2.05471 2.20983 2.01863 2.14384 2.06923 2.07010 2.10080 2.08842 2.09395 2.09757 2.08986 2.09576 2.09941 2.08876 2.09497 2.10018 2.08947 2.09353 2.08241 2.10137 2.09937 2.08294 2.09951 2.10073 2.06817 2.11825 2.09676 2.08017 2.04236 2.16065 0.84224 2.83857 -1.33867 -3.13648 0.00909 -0.00638 3.13919 -0.00727 3.13430 -3.13665 0.00492 -1.37934 0.76094 2.73800 2.91485 -1.22807 0.74900 0.77602 2.91629 -1.38982 -0.41662 2.77625 1.61540 -1.47491 -2.51186 0.68101 2.72876 -0.44813 0.58280 -2.59409 -1.50745 1.59885 0.91937 -2.27591 -1.17261 1.91529 3.09129 -0.10400 -3.08728 0.08216 0.00468 -3.10907 3.08445 -0.08705 -0.00604 3.10565 3.11160 -0.03477 0.00527 -3.14109 -3.11059 0.03967 -0.00272 -3.13565 -0.05291 3.08430 3.14111 -0.00487 -3.08951 0.04592 -0.00059 3.13484 0.00187 -3.13439 3.11471 -0.02155 -0.00441 3.13831 -3.14129 0.00143 0.00086 3.13225 -3.11109 0.02030 -0.00070 3.14149 3.13194 -0.00905 0.00269 -3.13920 -3.13274 0.00856 -0.00708 -3.13863 3.12917 -0.00238 0.00089 -3.14120 3.14135 -0.00074 0.00572 3.13728 -3.12564 0.00592 0.00164 -3.13945 -3.14055 0.00154 0.00103 -3.14054 -3.14027 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004713 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844728e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 4 29 13 13 22 37 5 6 7 8 23 24 9 11 10 12 13 14 15 25 16 26 17 27 18 28 21 30 19 31 20 32 19 33 20 34 35 36 22 38 39 1.4607 1.0165 1.2863 1.4147 1.3805 1.0255 1.5861 1.5516 1.5451 1.5203 1.1086 1.1053 1.4168 1.4174 1.4185 1.4177 1.4626 1.397 1.413 1.0932 1.4136 1.0958 1.413 1.0953 1.4116 1.0942 1.4333 1.0969 1.4139 1.0964 1.413 1.0964 1.4139 1.0963 1.4148 1.0962 1.0962 1.0961 1.3853 1.0915 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 13 22 1 1 1 5 5 6 4 4 4 8 8 23 4 4 9 4 4 10 5 5 13 6 6 15 7 7 16 6 6 17 7 7 18 2 2 3 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 14 14 22 3 3 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 22 37 37 5 6 7 6 7 7 8 23 24 23 24 24 9 11 11 10 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 3 8 8 21 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 22 38 38 21 39 39 107.6256 125.2896 113.981 120.7261 109.4689 105.8244 110.4398 106.4773 112.939 111.3771 119.2701 104.1479 108.6206 109.6643 107.9002 106.5627 119.1427 121.9858 118.8085 122.8969 118.5823 118.4908 120.4714 120.9269 118.5321 120.5803 118.0958 121.3042 120.8655 120.2578 118.8762 120.6422 120.1101 119.2257 120.7863 118.0172 121.1946 117.7238 126.6147 115.6611 122.8325 118.5594 118.6071 120.3663 119.6587 119.9743 120.1817 119.7407 120.0776 120.2868 119.6781 120.0325 120.3312 119.7178 119.951 119.3141 120.399 120.2844 119.3439 120.2928 120.3633 118.4985 121.3657 120.1359 119.1844 117.0186 123.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 22 22 37 37 13 13 37 37 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 23 23 24 24 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 14 14 5 5 13 13 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 14 14 38 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 4 4 4 13 13 13 13 22 22 22 22 5 5 5 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 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 5 6 7 2 8 2 8 21 39 21 39 8 23 24 8 23 24 8 23 24 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 2 3 2 3 21 30 21 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 22 38 22 38 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 3 39 3 48.2614 162.6474 -76.692 -179.7045 0.5217 -0.3633 179.8629 -0.4185 179.5819 -179.7184 0.2821 -79.0173 43.6058 156.8812 167.0179 -70.359 42.9165 44.4746 167.0977 -79.6268 -23.7639 159.1585 92.6654 -84.4122 -143.813 39.1094 156.3394 -25.6852 33.3857 -148.6389 -86.377 91.5984 52.6724 -130.4067 -67.1851 109.7359 177.1226 -5.9565 -176.897 4.6985 0.2742 -178.1303 176.7355 -4.9853 -0.3514 177.9278 178.2784 -1.9947 0.3012 -179.9718 -178.2213 2.2761 -0.1555 -179.6581 -3.0361 176.7144 179.9702 -0.2793 -177.0124 2.6309 -0.033 179.6103 0.1053 -179.5876 178.4579 -1.235 -0.252 179.8118 -179.9827 0.0812 0.0497 179.4637 -178.2446 1.1695 -0.04 179.9934 179.4466 -0.5199 0.152 -179.8639 -179.4911 0.493 -0.4087 -179.8276 179.2832 -0.1357 0.051 -179.9765 179.9869 -0.0406 0.3316 179.7513 -179.0803 0.3393 0.0935 -179.879 -179.94 0.0875 0.0612 -179.9392 -179.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760823 0.000000 4.682207 2.247542 0.000000 1.437321 3.178633 4.513115 0.000000 2.416424 2.959124 3.824418 1.556048 0.000000 2.345539 4.646362 5.991935 1.529005 2.521993 0.000000 2.412087 3.462328 4.388184 1.525072 2.599167 2.509664 0.000000 3.285040 2.428687 2.457914 2.592916 1.496223 3.855829 2.952851 0.000000 2.596355 5.253475 6.928565 2.537095 3.509009 1.401697 3.615831 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3.547214 3.047013 2.924944 4.384773 3.480299 2.584843 4.501180 4.423959 4.028664 5.431846 4.705300 5.455518 4.017822 4.818130 1.774624 0.000000 2.280264 4.612103 6.541328 2.717123 3.454040 2.159019 4.062408 4.774703 1.093218 5.224107 3.420989 4.505880 5.134911 5.973436 2.190148 6.454859 3.913196 5.884827 3.450451 6.740048 7.242511 7.465371 2.984228 3.928842 0.000000 4.172846 4.634103 4.720031 2.831960 2.728546 3.490893 2.186198 2.882488 4.872951 1.095801 3.294848 3.437091 3.942213 2.947897 5.818599 2.166851 4.578759 3.912769 5.705037 3.434600 4.009568 4.781959 3.817579 2.407247 5.379199 0.000000 4.134890 5.835918 6.685929 2.814638 3.414374 2.183182 2.708892 4.488505 3.436624 2.608310 1.095314 3.680306 5.555498 4.936371 3.913677 3.534122 2.169732 4.382981 3.437679 4.329819 6.241451 7.002291 4.131842 2.913298 4.328423 2.512279 0.000000 2.389020 3.905981 5.607400 2.699754 4.139370 3.437307 2.159765 4.648559 4.086551 3.420455 4.207025 1.094204 4.503941 5.795730 5.232250 3.914236 5.328162 2.188619 5.773456 3.450335 6.696743 6.596615 4.643434 4.815901 4.019656 4.331696 4.262430 0.000000 1.016510 1.650099 3.798387 2.016478 2.553959 3.275775 2.777842 2.886321 3.633351 3.952649 4.542397 3.082357 2.482432 4.276093 5.041990 5.019051 5.732535 4.364260 5.945640 5.193701 5.164765 4.953502 2.596675 3.615490 3.116720 4.327022 4.815246 2.751790 0.000000 5.098685 4.589181 3.839667 4.037219 2.724677 4.805271 4.250500 2.149453 5.832534 3.662269 4.946481 5.583550 3.452500 1.096927 6.792067 4.664044 6.047540 6.287448 6.890498 5.906717 2.182441 3.408209 3.392039 2.301195 6.105379 2.751160 4.542639 6.236787 4.918439 0.000000 4.709556 7.098902 8.885614 4.734825 5.369144 3.447025 5.899548 6.852820 2.175209 6.836065 3.915081 6.352039 7.484782 7.835601 1.096351 7.996540 3.436016 7.582759 2.179417 8.332650 9.214442 9.662934 4.915771 5.395715 2.523638 6.861503 5.009907 5.944296 5.612856 7.672633 0.000000 5.881724 6.115540 5.910931 4.778527 5.066368 5.444119 3.452181 4.887693 6.847600 2.176711 5.037756 3.916558 5.509821 4.777353 7.728100 1.096374 6.181714 3.437291 7.449569 2.179818 5.292132 5.838715 6.170927 4.891379 7.362047 2.486703 4.041467 5.010528 5.961697 4.722799 8.793962 0.000000 5.822618 7.927484 8.965944 4.770804 5.321823 3.448239 5.036413 6.630980 3.916674 5.089880 2.175460 5.771497 7.754849 7.048577 3.436354 5.862198 1.096318 6.459936 2.180039 6.507136 8.420712 9.280913 5.670149 4.684513 5.009293 4.911397 2.490720 6.092107 6.689080 6.469902 4.345791 6.246227 0.000000 4.806025 5.608510 6.664589 4.722384 5.971460 5.428331 3.448917 6.123728 6.331888 3.913318 5.690303 2.174553 5.949786 6.932498 7.314393 3.436017 6.767794 1.096228 7.516406 2.179949 7.558238 7.421416 6.740672 6.452337 6.457585 5.008996 5.320416 2.521872 4.962040 7.347080 8.116810 4.346253 7.220724 0.000000 6.053723 8.445419 9.893702 5.494636 6.091326 3.944644 6.269623 7.592033 3.447154 6.788751 3.445775 6.851194 8.545788 8.274626 2.183802 7.767388 2.182602 7.818243 1.096150 8.242728 9.706472 10.425280 5.990151 5.694230 4.361138 6.686489 4.341910 6.776339 7.010661 7.823696 2.516283 8.352245 2.515369 8.437429 0.000000 6.135810 6.525561 6.794270 5.491801 6.323643 6.204159 3.947839 6.218509 7.438701 3.444745 6.026967 3.446059 6.361285 6.532545 8.357337 2.181875 7.130537 2.184242 8.230473 1.096073 6.976635 7.094473 7.333321 6.485044 7.802208 4.338586 5.241074 4.360269 6.220673 6.758811 9.331624 2.515403 7.294673 2.516189 9.126478 0.000000 5.015426 2.438198 1.025507 5.216475 4.638044 6.724675 5.242916 3.340914 7.400957 5.484921 7.644967 5.647925 2.057227 3.767577 8.784392 6.081332 8.991039 6.230015 9.504615 6.435279 3.320953 2.098643 4.905241 5.464310 6.981386 5.572109 7.468642 5.833069 4.060629 4.864471 9.415724 6.573147 9.756618 6.818088 10.584688 7.146691 0.000000 6.740168 5.245319 3.378311 5.969051 4.745989 7.059382 5.890340 3.470696 8.078890 5.203257 7.317474 6.965099 3.965333 2.207745 9.169104 5.760165 8.505172 7.392943 9.365212 6.858515 1.091486 2.151431 5.322123 4.692544 8.167834 4.540375 6.809956 7.648659 6.228859 2.526801 10.012110 5.606801 8.908409 8.348282 10.326297 7.490203 4.234054 0.000000 6.689650 4.426163 2.114258 6.416144 5.461453 7.818256 6.286659 3.942257 8.701695 5.983628 8.428911 6.981070 3.433210 3.444441 9.989785 6.419637 9.752794 7.360748 10.470476 7.103790 2.190123 1.092582 5.896567 5.900828 8.502552 5.740139 8.036006 7.464063 5.882708 4.353058 10.734102 6.520858 10.338904 8.101400 11.517062 7.679896 2.402612 2.541292 0.000000 0.4154586 0.2108814 0.1783831 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= 245 245 245 246 246 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 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= 13861 NPrTT= 71389 LenC2= 12432 LenP2D= 40052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.807632180861 -937.795006931761 0.012625249100 -938.030057266117 -0.235050334356 -938.103175208311 -0.073117942194 -938.179103768936 -0.075928560625 -938.186574260539 -0.007470491603 -938.187493001453 -0.000918740914 -938.187733742980 -0.000240741526 -938.187748893575 -0.000015150595 -938.187731282398 0.000017611177 -938.187731166066 0.000000116332 -938.187732033870 -0.000000867803 -938.187732283299 -0.000000249429 -938.187732322502 -0.000000039203 -938.187732323706 -0.000000001204 -938.187732323966 -0.000000000260 -938.187732323962 0.000000000004 -938.187732323976 -0.000000000014 -938.187732324 18 9.343959586916e+02 -5.677278675088e+03 2.058996600978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90027684e+00 -2.75026147e-01 1.38340215e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001431385 0.006493441 -0.025604298 -0.034669831 0.009911765 -0.071081616 -0.000661756 -0.000625879 0.028810602 -0.002043123 0.004318884 -0.009363181 -0.004598511 0.013774256 0.009730820 0.005425511 -0.001242798 0.000051657 -0.001387032 0.006484983 0.002487476 -0.003387248 0.002913366 -0.014791685 0.002618466 0.004937223 -0.011999313 0.000517747 0.000139362 0.005536543 0.002242734 -0.001172176 0.004196629 -0.002792180 0.002324364 -0.010283024 0.036897193 -0.010343330 0.051670607 0.014559573 -0.002735601 0.014443740 -0.005597747 0.003322780 -0.004178566 0.001837392 -0.002822373 0.008717777 -0.002234380 -0.002979694 0.008830182 -0.000709513 -0.004664133 -0.006690229 -0.010643745 0.001750111 0.002245046 0.002629261 -0.010414637 0.000499085 -0.006841874 0.001486812 0.014619423 0.010705812 -0.002317419 -0.017858539 -0.002978575 -0.006390502 -0.000342434 0.004361194 -0.003076225 -0.000299526 0.001271210 -0.001490763 0.002490360 0.000982245 0.001778013 0.004050883 0.001926329 -0.002440502 0.003167137 0.000057435 0.001144208 0.001130202 0.002330996 0.000440633 0.006270959 -0.003391905 0.001145559 0.000494825 -0.003302462 0.002355063 -0.003289913 0.001566355 -0.002402361 0.004995915 -0.001961978 -0.001714347 0.004981343 -0.000259353 -0.002977547 -0.004213814 -0.005570377 0.000677742 0.001577244 0.001481075 -0.005596858 0.000388122 -0.003385382 0.001043117 -0.002706260 0.004177741 -0.001170714 0.002022953 -0.000602681 0.000136176 -0.000707132 0.071081616 0.011397623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.203533042660 -938.203562377648 -0.000029334988 -938.203562361338 0.000000016310 -938.203562484300 -0.000000122962 -938.203562528179 -0.000000043879 -938.203562533318 -0.000000005139 -938.203562533615 -0.000000000297 -938.203562533663 -0.000000000048 -938.203562533689 -0.000000000025 -938.203562534 9 9.334323340236e+02 -5.613614675401e+03 2.027732910358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749971 -18.717523 -14.079263 -10.020924 -9.981041 -9.960123 -9.940983 -9.940288 -9.934151 -9.909329 -9.902830 -9.900389 -9.899175 -9.898074 -9.897655 -9.895660 -9.893753 -9.892915 -9.891583 -9.890737 -9.888314 -9.884002 -0.967314 -0.902605 -0.891767 -0.773671 -0.766306 -0.760077 -0.724070 -0.696217 -0.664217 -0.662451 -0.657685 -0.652180 -0.609859 -0.598759 -0.563737 -0.537835 -0.533642 -0.524832 -0.516596 -0.496116 -0.483329 -0.460853 -0.453784 -0.442844 -0.430468 -0.418262 -0.411094 -0.398997 -0.392656 -0.390992 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15.955560 15.954127 15.956172 15.955864 15.955706 15.956145 15.955869 15.954235 15.954248 15.954321 2.317517 2.279544 2.346081 1.579964 1.546607 1.494850 1.700805 1.680326 1.606033 1.614474 1.626171 1.579195 1.531842 1.664359 1.595304 1.433884 1.469207 1.484712 1.451517 1.468519 1.402411 1.076796 1.337362 1.155741 1.439008 1.303806 1.297614 1.519873 1.349961 1.650673 1.367507 1.313354 1.414286 1.332591 1.248175 1.263638 1.408281 1.534860 1.496219 1.493041 1.093034 1.065724 1.285947 1.487766 1.424335 1.423452 1.399364 2.016019 1.920891 1.574685 1.290977 1.204771 1.723003 1.322633 2.176052 1.617798 1.754915 1.445041 1.401325 1.394368 1.450201 1.184529 1.870360 1.290963 1.641972 1.418015 1.479212 1.628357 1.198033 1.265423 1.623101 1.425996 1.199779 1.179773 1.240416 1.424814 1.371090 1.284476 1.429123 1.436334 1.350215 1.371201 1.400023 1.457850 1.451919 1.470829 1.551522 1.545911 1.162086 1.083384 1.444716 1.291980 1.569426 1.284366 1.495307 1.642522 1.470759 1.465087 1.331280 1.555823 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57.404946 57.405714 57.403421 57.402570 57.412608 57.406401 57.406071 57.404812 57.399546 57.397666 57.397048 57.397288 57.398013 57.401476 57.392435 57.385444 57.383434 57.385500 80.074011 105.842019 105.843494 9.334323340236D+02 PT16300.800S Thu Mar 1 22:47:41 2018 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.513174 -0.290737 -0.373082 0.076591 -0.711932 0.387508 0.372639 0.391222 -0.400171 -0.362232 -0.379670 -0.412710 0.117533 -0.363528 -0.223580 -0.274759 -0.257971 -0.231776 -0.248709 -0.251980 -0.194884 -0.205978 0.261112 0.238356 0.300546 0.228157 0.223595 0.283220 0.383230 0.253406 0.226603 0.227576 0.224491 0.227596 0.227585 0.228214 0.335311 0.234657 0.247722 0.00000 -9.96012 -9.94098 -9.94029 -9.93415 -9.90933 -9.90283 -9.90039 -9.89918 -9.89807 -9.89765 -9.89566 -9.89375 -9.89292 -9.89158 -9.89074 -9.88831 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85947 0.93448 0.93430 1.13785 1.30094 1.01731 0.34076 0.51806 0.31517 1.13245 0.85929 0.95838 0.88661 1.25447 1.09238 1.04994 0.44986 0.42097 0.23889 1.15920 0.83107 0.83700 0.72245 0.99466 1.11002 1.00514 0.11954 0.43768 0.13045 1.17447 0.81370 0.72993 0.63671 0.88597 0.87140 0.74682 0.07862 0.01079 0.02134 1.17428 0.81400 0.71976 0.72789 0.84433 0.90434 0.92348 0.07851 0.23310 0.25231 1.17442 0.81381 0.75450 0.42571 0.87249 0.84061 0.86082 -0.14147 0.01925 -0.00919 1.17441 0.81383 0.75002 0.47531 0.77407 0.89288 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1.17442 0.81416 0.75433 0.53976 0.77111 0.93002 0.90200 0.23170 0.14232 -0.01250 1.17431 0.81423 0.74864 0.51052 0.90590 0.80140 0.93245 -0.02979 0.24925 0.08440 1.17440 0.81425 0.76495 0.46856 0.95026 0.78354 0.85059 0.12486 0.21613 0.05895 0.50441 0.23397 0.51326 0.26149 0.50995 0.20065 0.52047 0.24510 0.51764 0.22716 0.51022 0.20457 0.45148 0.16907 0.51482 0.23991 0.51661 0.26218 0.51710 0.26109 0.51679 0.26352 0.51633 0.26070 0.51645 0.26014 0.51637 0.25942 0.48635 0.17034 0.51227 0.24948 0.51308 0.23304 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.490629 -0.343236 -0.347218 0.030252 -0.672001 0.389054 0.355246 0.375108 -0.392628 -0.391256 -0.390693 -0.393501 0.118600 -0.340719 -0.229805 -0.257114 -0.246560 -0.229246 -0.243065 -0.247324 -0.191315 -0.206492 0.261621 0.225245 0.289392 0.234434 0.255200 0.285218 0.379445 0.245267 0.221211 0.221807 0.219691 0.222966 0.223408 0.224204 0.343311 0.238246 0.253876 0.00000 2.21395729e+00 -5.16140553e-03 1.63221386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6273 -0.0131 4.1487 6.9913 -99.2218 -126.1269 -125.8859 -0.2837 2.2307 1.3830 17.8564 -9.0487 -8.8077 -0.2837 2.2307 1.3830 143.5628 5.5081 43.1392 -5.7868 48.7920 19.5479 9.7992 -2.6276 -7.8454 8.8567 -4258.3765 -2227.9673 -1128.8393 69.2466 -191.8080 32.7658 -46.6234 -46.1727 -15.3337 -1348.8655 -1024.5382 -562.9956 -57.1780 -1.3845 40.7871 0 -938.2035625 6.431E-9 8.712E-6 13.2757966,-6.7274596,-6.548337,-0.2109234,1.658493,1.0282094 C01 [X(C19H17N1O2)] 2.2139573 -0.0051614 1.6322139 @ 0.000006763 -0.000009838 0.000008746 0.000008007 -0.000001142 0.000015709 -0.000009927 -0.000002467 0.000002118 0.000007600 -0.000004567 -0.000015819 0.000002353 0.000029276 0.000004725 -0.000014071 0.000021010 -0.000034594 -0.000007571 -0.000006153 0.000006638 0.000007346 -0.000006746 0.000027080 0.000018915 -0.000004040 0.000004024 -0.000003380 -0.000002461 0.000000155 -0.000003221 0.000003414 -0.000000430 -0.000001344 -0.000004380 -0.000002954 0.000000959 -0.000011058 -0.000029183 -0.000002969 0.000001439 -0.000011511 -0.000008867 -0.000003993 0.000018449 -0.000003682 -0.000004274 -0.000007484 0.000013158 0.000002607 -0.000000918 -0.000004403 0.000005356 0.000001454 -0.000002347 0.000013900 -0.000013152 -0.000005573 0.000003530 0.000005643 0.000009227 -0.000008037 -0.000002252 -0.000003484 -0.000002316 0.000005010 0.000000149 0.000006024 -0.000003744 0.000004592 -0.000007660 -0.000010811 0.000002827 0.000002394 0.000008885 -0.000000126 -0.000002552 -0.000004266 0.000000697 -0.000000995 0.000007858 -0.000002116 -0.000000597 0.000001131 -0.000011241 0.000000219 0.000017082 -0.000000215 -0.000003276 -0.000001764 0.000004539 0.000006373 -0.000000822 -0.000004684 -0.000000474 0.000000729 0.000000679 0.000004479 0.000001801 -0.000004504 -0.000000923 0.000000599 0.000003016 0.000007575 0.000000795 -0.000005117 -0.000000594 -0.000000729 0.000003796 -0.000006692 0.000001810 0.000002466 -0.000005119 -0.000001152 0.000001753 -0.000007242 0.000001144 274.2087999999998 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000268032 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25675.inp" -scrdir="/scratch/" chk=000268032-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 000268032 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000049 0.093982 0.027675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.647679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.2459016334 254 596 254 77 77 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 0 274.2087999999998 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639819 0.000000 4.657888 2.312732 0.000000 1.460715 3.179980 4.607632 0.000000 2.488719 3.014178 3.844451 1.586086 0.000000 2.403550 4.626117 6.078270 1.551557 2.513761 0.000000 2.469308 3.607962 4.668094 1.545124 2.610250 2.557817 0.000000 3.300147 2.457158 2.435638 2.680496 1.520333 3.935502 3.112061 0.000000 2.700348 5.118652 6.845360 2.560416 3.356074 1.416810 3.787089 4.817660 0.000000 3.776630 4.391088 4.773639 2.603924 3.041984 3.404320 1.418513 3.217365 4.785876 0.000000 3.724488 5.761145 6.904014 2.597319 3.313181 1.417371 3.007079 4.640020 2.439605 3.348646 0.000000 2.797166 3.992299 5.299351 2.548204 3.855316 3.393508 1.417718 4.240448 4.372548 2.437358 3.894676 0.000000 3.283037 1.286261 1.414658 3.257997 2.589539 4.720136 3.560036 1.462565 5.438305 3.941132 5.646774 4.283640 0.000000 4.650666 3.674152 2.742892 3.818778 2.538951 4.888392 4.000235 1.397025 5.874939 3.603604 5.285627 5.208980 2.458188 0.000000 4.099853 6.522421 8.194283 3.868780 4.555162 2.457787 4.953717 6.063597 1.412960 5.807133 2.818777 5.501699 6.797999 6.995719 0.000000 4.902963 5.322941 5.474169 3.898784 4.427183 4.637983 2.463330 4.380633 6.005737 1.413625 4.411823 2.820208 4.893235 4.581426 6.959648 0.000000 4.837090 7.038317 8.243321 3.893932 4.523631 2.459099 4.387006 5.923295 2.820426 4.694037 1.413037 5.131172 6.966001 6.508207 2.440390 5.642303 0.000000 4.191857 4.998311 5.939525 3.859044 5.019865 4.626596 2.459942 5.179057 5.677976 2.817108 4.836253 1.411634 5.173369 5.928913 6.702899 2.440888 6.007571 0.000000 4.994802 7.370561 8.821463 4.398595 5.041691 2.848498 5.204409 6.541653 2.452600 5.777716 2.451716 5.829678 7.469745 7.276436 1.413857 6.814028 1.413885 6.854382 0.000000 5.075943 5.590769 6.023259 4.395836 5.258587 5.147031 2.851767 5.244080 6.389349 2.450211 5.061360 2.451872 5.443448 5.669762 7.357567 1.413050 6.239860 1.414839 7.301887 0.000000 5.722598 4.154439 2.385397 5.059526 3.875978 6.252898 5.049229 2.485397 7.231053 4.556144 6.665608 6.088889 2.873850 1.433271 8.395833 5.244404 7.913550 6.621765 8.704055 6.254449 0.000000 5.705623 3.609948 1.380549 5.363446 4.371171 6.741177 5.315634 2.852030 7.630036 5.060221 7.359082 6.111752 2.482683 2.422406 8.906732 5.652966 8.675461 6.612999 9.379519 6.409822 1.385304 0.000000 2.530252 3.123367 4.204884 2.145772 1.108638 2.751535 3.494360 2.162143 3.111551 4.114744 3.763266 4.589569 2.932912 3.192241 4.275631 5.503025 4.770885 5.865134 4.988064 6.253992 4.443641 4.835206 0.000000 3.395843 4.078522 4.572072 2.203810 1.105265 2.586152 3.007134 2.136817 3.547215 3.047012 2.924944 4.384773 3.480298 2.584842 4.501180 4.423958 4.028664 5.431846 4.705301 5.455518 4.017821 4.818130 1.774624 0.000000 2.280263 4.612103 6.541328 2.717124 3.454040 2.159018 4.062408 4.774702 1.093219 5.224107 3.420988 4.505880 5.134911 5.973436 2.190148 6.454858 3.913196 5.884827 3.450451 6.740047 7.242511 7.465371 2.984228 3.928843 0.000000 4.172846 4.634103 4.720030 2.831960 2.728545 3.490893 2.186198 2.882488 4.872951 1.095800 3.294848 3.437091 3.942213 2.947896 5.818599 2.166851 4.578759 3.912769 5.705037 3.434600 4.009567 4.781959 3.817578 2.407247 5.379199 0.000000 4.134890 5.835919 6.685929 2.814638 3.414374 2.183182 2.708892 4.488505 3.436623 2.608310 1.095314 3.680306 5.555499 4.936371 3.913677 3.534122 2.169731 4.382981 3.437679 4.329819 6.241451 7.002292 4.131842 2.913299 4.328422 2.512280 0.000000 2.389020 3.905981 5.607400 2.699755 4.139370 3.437307 2.159765 4.648558 4.086551 3.420455 4.207025 1.094205 4.503941 5.795730 5.232251 3.914236 5.328163 2.188619 5.773456 3.450335 6.696743 6.596615 4.643434 4.815901 4.019655 4.331697 4.262430 0.000000 1.016511 1.650099 3.798386 2.016478 2.553960 3.275775 2.777842 2.886321 3.633352 3.952648 4.542397 3.082357 2.482431 4.276093 5.041991 5.019051 5.732535 4.364261 5.945640 5.193701 5.164765 4.953502 2.596675 3.615491 3.116721 4.327022 4.815247 2.751790 0.000000 5.098685 4.589182 3.839667 4.037219 2.724677 4.805271 4.250501 2.149454 5.832534 3.662269 4.946481 5.583550 3.452500 1.096927 6.792067 4.664044 6.047539 6.287448 6.890498 5.906717 2.182441 3.408210 3.392040 2.301195 6.105379 2.751159 4.542639 6.236787 4.918440 0.000000 4.709556 7.098902 8.885614 4.734826 5.369144 3.447024 5.899547 6.852820 2.175209 6.836065 3.915081 6.352039 7.484782 7.835601 1.096351 7.996540 3.436016 7.582759 2.179416 8.332650 9.214442 9.662934 4.915771 5.395715 2.523638 6.861503 5.009906 5.944296 5.612857 7.672633 0.000000 5.881724 6.115541 5.910932 4.778526 5.066368 5.444119 3.452182 4.887693 6.847600 2.176711 5.037756 3.916557 5.509822 4.777353 7.728100 1.096375 6.181714 3.437291 7.449569 2.179818 5.292133 5.838716 6.170927 4.891380 7.362047 2.486704 4.041467 5.010528 5.961697 4.722800 8.793962 0.000000 5.822618 7.927484 8.965944 4.770804 5.321823 3.448239 5.036414 6.630980 3.916673 5.089880 2.175460 5.771496 7.754849 7.048577 3.436354 5.862198 1.096317 6.459937 2.180039 6.507136 8.420713 9.280913 5.670149 4.684514 5.009292 4.911398 2.490720 6.092107 6.689081 6.469903 4.345790 6.246227 0.000000 4.806026 5.608510 6.664589 4.722384 5.971460 5.428331 3.448917 6.123728 6.331888 3.913318 5.690303 2.174554 5.949787 6.932498 7.314394 3.436017 6.767794 1.096228 7.516406 2.179949 7.558238 7.421417 6.740672 6.452337 6.457585 5.008996 5.320417 2.521872 4.962040 7.347080 8.116811 4.346252 7.220724 0.000000 6.053723 8.445419 9.893702 5.494636 6.091326 3.944644 6.269623 7.592032 3.447154 6.788751 3.445775 6.851194 8.545787 8.274626 2.183802 7.767388 2.182602 7.818243 1.096150 8.242727 9.706472 10.425280 5.990150 5.694230 4.361137 6.686489 4.341910 6.776339 7.010662 7.823696 2.516282 8.352245 2.515369 8.437429 0.000000 6.135811 6.525562 6.794271 5.491800 6.323643 6.204159 3.947839 6.218509 7.438701 3.444746 6.026967 3.446059 6.361286 6.532545 8.357337 2.181876 7.130537 2.184242 8.230473 1.096073 6.976635 7.094474 7.333321 6.485044 7.802208 4.338587 5.241074 4.360269 6.220673 6.758811 9.331624 2.515403 7.294673 2.516189 9.126478 0.000000 5.015426 2.438198 1.025507 5.216475 4.638044 6.724676 5.242915 3.340914 7.400957 5.484921 7.644967 5.647925 2.057228 3.767577 8.784391 6.081332 8.991039 6.230015 9.504615 6.435278 3.320953 2.098643 4.905241 5.464310 6.981386 5.572109 7.468642 5.833069 4.060628 4.864472 9.415724 6.573147 9.756618 6.818088 10.584688 7.146691 0.000000 6.740168 5.245320 3.378312 5.969050 4.745989 7.059382 5.890340 3.470697 8.078890 5.203256 7.317473 6.965099 3.965333 2.207745 9.169104 5.760165 8.505172 7.392943 9.365212 6.858516 1.091487 2.151432 5.322124 4.692544 8.167834 4.540375 6.809956 7.648660 6.228859 2.526801 10.012110 5.606801 8.908409 8.348282 10.326297 7.490204 4.234054 0.000000 6.689649 4.426162 2.114258 6.416143 5.461452 7.818255 6.286658 3.942257 8.701694 5.983627 8.428910 6.981070 3.433210 3.444440 9.989784 6.419636 9.752793 7.360747 10.470475 7.103790 2.190123 1.092581 5.896566 5.900827 8.502551 5.740138 8.036006 7.464063 5.882707 4.353057 10.734102 6.520858 10.338904 8.101400 11.517061 7.679896 2.402611 2.541293 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:19,20,15,17,16,18,21,14,9,11,10,12,22,5,8,6,7,13,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s8;s9;s10;s11;s12;s15s17;s16s18;s14;s3s21;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4154586 0.2108814 0.1783831 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= 13861 NPrTT= 71389 LenC2= 12432 LenP2D= 40052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 245 246 246 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.840691212298 -937.317985326810 0.522705885488 -937.856161116604 -0.538175789794 -938.168559925362 -0.312398808758 -938.184166554964 -0.015606629602 -938.202592108595 -0.018425553631 -938.203363348067 -0.000771239471 -938.203399990958 -0.000036642891 -938.203421420033 -0.000021429075 -938.203489962253 -0.000068542220 -938.203488882196 0.000001080057 -938.203490624698 -0.000001742502 -938.203490672755 -0.000000048057 -938.203490773281 -0.000000100526 -938.203490777525 -0.000000004244 -938.203490777726 -0.000000000201 -938.203490777750 -0.000000000025 -938.203490777759 -0.000000000008 -938.203490778 18 9.334327491976e+02 -5.613615136215e+03 2.027732994607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712416. 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= 32385 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= 1.36D-14 1.00D-09 XBig12= 4.79D+02 9.61D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.22D+02 2.24D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.93D-01 5.58D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.44D-04 1.09D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.68D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.25D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.50D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.828 22.872 180.533 -11.080 -8.094 196.876 428.457 56.218 314.936 -45.040 -35.846 475.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4333.900S Thu Mar 1 23:05:55 2018 -18.74996 -18.71752 -14.07925 -10.02091 -9.98104 -9.96012 -9.94098 -9.94028 -9.93415 -9.90933 -9.90282 -9.90038 -9.89918 -9.89808 -9.89766 -9.89566 -9.89375 -9.89291 -9.89158 -9.89073 -9.88831 -9.88400 -0.96731 -0.90260 -0.89177 -0.77367 -0.76631 -0.76007 -0.72407 -0.69622 -0.66422 -0.66245 -0.65769 -0.65218 -0.60986 -0.59876 -0.56374 -0.53784 -0.53364 -0.52483 -0.51659 -0.49612 -0.48333 -0.46085 -0.45378 -0.44284 -0.43047 -0.41826 -0.41109 -0.39900 -0.39266 -0.39099 -0.38428 -0.38036 -0.37008 -0.36477 -0.36189 -0.35818 -0.35461 -0.33799 -0.33743 -0.31860 -0.31219 -0.30742 -0.30185 -0.29477 -0.28725 -0.28393 -0.27812 -0.25995 -0.22315 -0.21869 -0.21657 -0.21058 -0.20739 -0.20302 -0.19267 -0.09206 -0.05041 -0.03188 -0.02764 -0.02507 -0.01913 0.03308 0.05575 0.07525 0.08742 0.09486 0.10038 0.10630 0.11024 0.11630 0.11922 0.12509 0.13594 0.14215 0.14655 0.15005 0.15177 0.15386 0.16166 0.16953 0.17319 0.17870 0.18302 0.18945 0.20093 0.20757 0.21292 0.21746 0.22590 0.22959 0.23893 0.23957 0.24678 0.25890 0.26538 0.26726 0.26994 0.27981 0.28108 0.28860 0.29066 0.29763 0.30221 0.30824 0.31166 0.31848 0.32331 0.33328 0.33535 0.34463 0.34964 0.35605 0.36205 0.36556 0.36990 0.37210 0.37667 0.38253 0.38367 0.38833 0.39181 0.40443 0.40512 0.40950 0.41187 0.42073 0.42477 0.43156 0.43281 0.44014 0.45176 0.45504 0.46220 0.46666 0.47831 0.49061 0.49793 0.50425 0.50810 0.52162 0.53108 0.53939 0.54488 0.55883 0.57580 0.58334 0.58871 0.60031 0.61169 0.61673 0.62739 0.63261 0.64241 0.64742 0.65744 0.66228 0.67686 0.68447 0.69845 0.72755 0.73887 0.74396 0.76389 0.77516 0.77894 0.80184 0.80981 0.81293 0.83652 0.86972 0.88887 0.89473 0.90996 0.92396 0.93193 0.93717 0.94973 0.96050 0.98593 1.00090 1.01056 1.01395 1.03113 1.04752 1.05897 1.07161 1.07296 1.08738 1.10267 1.12135 1.14089 1.15535 1.18012 1.18943 1.20743 1.21127 1.23897 1.26963 1.29670 1.31435 1.33714 1.36292 1.39078 1.41987 1.42974 1.48868 1.51894 1.56009 1.71583 1.85574 22.27746 22.35172 22.40278 22.47111 22.55807 22.56333 22.56949 22.57437 22.59471 22.60908 22.65393 22.67450 22.69823 22.70119 22.71216 22.71868 22.73247 22.79218 22.80606 31.43474 41.56363 41.63368 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.490645 -0.343303 -0.347288 0.030069 -0.671893 0.389321 0.355624 0.375150 -0.392661 -0.391659 -0.390894 -0.393529 0.118788 -0.340787 -0.229794 -0.257046 -0.246518 -0.229276 -0.243098 -0.247333 -0.191341 -0.206486 0.261573 0.225212 0.289408 0.234562 0.255244 0.285207 0.379428 0.245289 0.221200 0.221780 0.219663 0.222972 0.223424 0.224205 0.343308 0.238238 0.253884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.111217 -0.343303 -0.003980 0.030069 -0.185109 0.389321 0.355624 0.375150 -0.103253 -0.157097 -0.135650 -0.108322 0.118788 -0.095498 -0.008594 -0.035265 -0.026855 -0.006303 -0.019674 -0.023128 0.046897 0.047397 0.00000 2.27846996e+00 -1.99502120e-01 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