Gaussian 09 GINC-KIMIK2034 CBGUSER 000266978 EM64L-G09RevD.01 3-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 226.16599999999988 0 1 AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29830.inp" -scrdir="/scratch/" chk=000266978.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 000266978 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 17 9 4 6 7 5 19 20 8 9 21 10 22 23 11 24 25 12 13 26 27 28 29 30 31 14 32 15 33 16 34 16 35 36 18 37 38 39 40 41 1.3713 1.4629 1.2111 1.494 1.4986 1.501 1.5521 1.1121 1.1116 1.5101 1.5189 1.1263 1.5295 1.1114 1.1142 1.5293 1.1107 1.1173 1.4022 1.4036 1.0987 1.0953 1.0947 1.0989 1.0955 1.0947 1.398 1.0886 1.3964 1.0924 1.3981 1.0888 1.3991 1.089 1.0881 1.5149 1.1044 1.1049 1.1007 1.098 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 3 3 3 5 5 19 4 4 4 8 8 9 3 3 3 10 10 22 3 3 3 11 11 24 5 5 12 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 37 17 17 17 39 39 40 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 7 5 19 20 19 20 20 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 2 5 5 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 18 37 38 37 38 38 39 40 41 40 41 41 118.1899 112.4972 111.6745 111.9636 107.7064 113.208 111.9037 109.4819 108.3227 106.1181 110.3609 109.6697 108.1546 110.2463 110.5367 107.8101 110.1247 112.8262 107.8597 110.2603 109.052 106.5677 109.7762 112.7529 108.3779 110.2709 108.9483 106.5871 119.6126 120.631 119.7483 122.2794 108.8007 128.9146 110.7511 112.2033 110.9872 107.0165 107.8474 107.8359 110.7275 112.1188 110.9104 106.9225 107.992 107.9826 119.9675 120.2344 119.7978 120.0221 119.8558 120.1194 120.2287 119.7863 119.9849 120.1947 119.8059 119.9993 119.8385 120.0967 120.0646 109.4871 108.6646 100.9381 112.7155 113.3301 110.9753 111.0083 111.3421 111.6081 106.9115 107.7215 108.0435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 19 19 19 20 20 20 4 4 9 9 21 21 4 4 8 8 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 13 13 5 5 12 12 8 8 32 32 8 8 33 33 12 12 34 34 13 13 35 35 1 1 1 37 37 37 38 38 38 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 5 18 37 38 5 19 20 5 19 20 10 22 23 10 22 23 11 24 25 11 24 25 8 9 21 8 9 21 8 9 21 12 13 12 13 12 13 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 39 40 41 39 40 41 39 40 41 -2.9264 177.845 -78.8462 44.6507 161.4014 126.4108 -112.404 7.4609 -106.7033 14.4819 134.3468 -71.0079 52.6596 170.0894 162.2609 -74.0716 43.3582 157.2681 -79.3624 38.3824 -75.5568 47.8127 165.5574 -168.3087 70.0465 -47.279 68.2053 -53.4394 -170.765 -47.0945 -168.7393 73.9351 107.0748 -71.888 -131.6224 49.4148 -12.5243 168.5129 -139.5677 41.2705 98.7188 -80.443 -22.0269 158.8114 -51.4594 68.0562 -171.2199 -176.6061 -57.0905 63.6334 66.7116 -173.7729 -53.0489 -50.7798 68.5443 -170.6559 -175.5949 -56.2707 64.529 67.7542 -172.9217 -52.122 -178.832 1.3976 0.1401 -179.6304 178.8716 -1.7224 -0.0898 179.3162 -0.044 -179.9201 179.7274 -0.1486 -0.0569 179.8399 -179.4613 0.4354 -0.1026 -179.9482 179.7732 -0.0724 0.1531 179.9988 -179.7434 0.1022 67.6632 -51.3231 -172.1499 -53.4116 -172.398 66.7752 179.4911 60.5047 -60.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10882 LenP2D= 34767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00289 0.00339 0.00389 0.00476 0.00570 0.00586 0.00617 0.00664 0.00827 0.01411 0.01482 0.02048 0.02083 0.02091 0.02105 0.02108 0.02113 0.02114 0.02121 0.02137 0.03990 0.04331 0.04366 0.04602 0.05119 0.05186 0.05329 0.05374 0.05419 0.05485 0.05512 0.05587 0.05637 0.05682 0.05685 0.05826 0.06023 0.06497 0.09209 0.09359 0.09482 0.11608 0.12802 0.12880 0.12932 0.13742 0.15419 0.15745 0.15893 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16012 0.16025 0.16059 0.16102 0.17208 0.18215 0.19293 0.20663 0.21787 0.21848 0.22002 0.22028 0.22680 0.23551 0.23875 0.24744 0.25007 0.25524 0.26354 0.27944 0.29354 0.29537 0.30357 0.30692 0.31068 0.31448 0.31831 0.32088 0.32324 0.32440 0.32488 0.32755 0.33156 0.33167 0.33311 0.33551 0.33735 0.33824 0.33863 0.33944 0.34073 0.34228 0.34254 0.34317 0.34437 0.34541 0.34917 0.34934 0.34970 0.35043 0.35496 0.39729 0.41673 0.41746 0.45325 0.45777 0.45893 0.47378 0.51182 0.84881 RFO step: Lambda=-1.38743625D-07. 1 2 3 0.00214470 0.00000188 0.00000000 0.00000074 0.00000021 0.00000021 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 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 2.63138 2.82872 2.37266 2.80050 2.80282 2.81433 2.95259 2.09149 2.09878 2.89526 2.88632 2.08271 2.91147 2.11946 2.08757 2.91275 2.11710 2.08629 2.67865 2.68333 2.08719 2.08909 2.08983 2.08735 2.08861 2.08989 2.67087 2.07314 2.66874 2.07192 2.67177 2.07114 2.67338 2.07128 2.07086 2.89388 2.08652 2.08212 2.08450 2.08550 2.08999 2.03651 1.98917 1.99172 1.98784 1.96218 1.92421 1.94576 1.88457 1.87984 1.86336 1.94280 1.90147 1.89813 1.94003 1.90786 1.87174 1.97956 1.94090 1.88048 1.90590 1.89179 1.86063 1.97608 1.94699 1.86662 1.90926 1.88901 1.87163 2.09523 2.11279 2.07433 2.15286 1.93647 2.19365 1.92412 1.95273 1.92282 1.89105 1.89659 1.87493 1.91818 1.96546 1.92008 1.88661 1.89629 1.87544 2.10738 2.08407 2.09172 2.10213 2.08553 2.09533 2.09570 2.09210 2.09538 2.10049 2.08992 2.09277 2.08634 2.09821 2.09863 1.92572 1.89472 1.80958 1.94499 1.95768 1.92573 1.93179 1.93465 1.91608 1.89896 1.89004 1.89126 -0.02233 3.14029 -1.53599 0.60006 2.64776 1.88772 -2.29166 -0.22527 -2.07041 0.03339 2.09978 -1.12512 1.03102 3.06412 2.83118 -1.29587 0.73723 2.72624 -1.39424 0.64718 -1.23127 0.93143 2.97286 -3.09013 1.04762 -0.98718 1.06656 -1.07888 -3.11368 -0.93977 -3.08521 1.16318 1.91501 -1.18236 -2.24503 0.94079 -0.18221 3.00361 -2.41391 0.74931 1.72219 -1.39778 -0.36232 2.80090 -0.98230 1.12334 -3.07542 3.12571 -1.05182 1.03260 1.10520 -3.07233 -0.98791 -0.96130 1.14309 -3.04857 3.13869 -1.04010 1.05142 1.10482 -3.07397 -0.98245 -3.09532 0.05260 0.00302 -3.13224 3.09714 -0.06530 -0.00075 3.11999 -0.00163 -3.13929 3.13360 -0.00406 -0.00292 3.13613 -3.12354 0.01551 -0.00205 -3.13906 3.13560 -0.00141 0.00431 3.14132 -3.13473 0.00228 1.13695 -0.97184 -3.06070 -0.96928 -3.07807 1.11626 -3.13828 1.03612 -1.05274 -0.00008 0.00003 0.00011 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00013 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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2.63129 2.82880 2.37283 2.80064 2.80281 2.81454 2.95252 2.09143 2.09878 2.89533 2.88586 2.08278 2.91141 2.11939 2.08761 2.91271 2.11707 2.08633 2.67864 2.68322 2.08715 2.08905 2.08979 2.08733 2.08855 2.08987 2.67080 2.07311 2.66873 2.07191 2.67176 2.07111 2.67330 2.07126 2.07083 2.89389 2.08647 2.08212 2.08441 2.08543 2.09000 2.03652 1.98910 1.99161 1.98760 1.96189 1.92413 1.94591 1.88462 1.88000 1.86338 1.94268 1.90139 1.89812 1.94028 1.90772 1.87187 1.97946 1.94090 1.88048 1.90590 1.89186 1.86067 1.97601 1.94698 1.86667 1.90927 1.88904 1.87161 2.09506 2.11288 2.07441 2.15267 1.93672 2.19358 1.92420 1.95268 1.92282 1.89103 1.89661 1.87489 1.91811 1.96551 1.92019 1.88663 1.89623 1.87536 2.10734 2.08407 2.09176 2.10206 2.08548 2.09546 2.09568 2.09211 2.09539 2.10051 2.08992 2.09276 2.08636 2.09821 2.09860 1.92571 1.89470 1.80938 1.94504 1.95766 1.92592 1.93178 1.93464 1.91586 1.89917 1.89013 1.89122 -0.02296 3.14015 -1.53573 0.60037 2.64818 1.88679 -2.29278 -0.22632 -2.07190 0.03172 2.09818 -1.12396 1.03211 3.06525 2.83283 -1.29429 0.73886 2.72729 -1.39324 0.64819 -1.23070 0.93196 2.97339 -3.09167 1.04591 -0.98899 1.06526 -1.08034 -3.11524 -0.94120 -3.08680 1.16148 1.91444 -1.18277 -2.24561 0.94037 -0.18258 3.00340 -2.41493 0.74880 1.72122 -1.39824 -0.36334 2.80039 -0.98381 1.12184 -3.07700 3.12427 -1.05326 1.03108 1.10368 -3.07385 -0.98950 -0.96030 1.14412 -3.04752 3.13974 -1.03903 1.05251 1.10587 -3.07289 -0.98135 -3.09513 0.05284 0.00305 -3.13216 3.09694 -0.06548 -0.00078 3.11999 -0.00164 -3.13930 3.13355 -0.00412 -0.00292 3.13616 -3.12356 0.01552 -0.00208 -3.13913 3.13558 -0.00147 0.00434 3.14140 -3.13473 0.00232 1.13715 -0.97189 -3.06054 -0.96909 -3.07813 1.11641 -3.13835 1.03580 -1.05285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000019 0.009106 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.885290e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 17 9 4 6 7 5 19 20 8 9 21 10 22 23 11 24 25 12 13 26 27 28 29 30 31 14 32 15 33 16 34 16 35 36 18 37 38 39 40 41 1.3925 1.4969 1.2556 1.482 1.4832 1.4893 1.5624 1.1068 1.1106 1.5321 1.5274 1.1021 1.5407 1.1216 1.1047 1.5414 1.1203 1.104 1.4175 1.42 1.1045 1.1055 1.1059 1.1046 1.1052 1.1059 1.4134 1.0971 1.4122 1.0964 1.4138 1.096 1.4147 1.0961 1.0959 1.5314 1.1041 1.1018 1.1031 1.1036 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 4 4 6 3 3 3 5 5 19 4 4 4 8 8 9 3 3 3 10 10 22 3 3 3 11 11 24 5 5 12 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 37 17 17 17 39 39 40 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 7 5 19 20 19 20 20 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 2 5 5 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 18 37 38 37 38 38 39 40 41 40 41 41 116.6836 113.9713 114.1174 113.8949 112.4245 110.249 111.484 107.978 107.7067 106.7627 111.3143 108.9461 108.7551 111.1558 109.3124 107.2427 113.4203 111.2052 107.7438 109.2002 108.3917 106.6064 113.2208 111.5541 106.9492 109.3927 108.2323 107.2366 120.048 121.0541 118.8505 123.3495 110.9515 125.6868 110.244 111.883 110.1694 108.349 108.6666 107.4257 109.9038 112.6125 110.0125 108.0945 108.6493 107.4546 120.7437 119.4084 119.8469 120.4431 119.4923 120.0538 120.075 119.8683 120.0564 120.349 119.7439 119.907 119.5382 120.2183 120.2429 110.3355 108.5593 103.6814 111.4395 112.167 110.3364 110.6833 110.8472 109.7836 108.8022 108.2915 108.3615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 17 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 19 19 19 20 20 20 4 4 9 9 21 21 4 4 8 8 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 13 13 5 5 12 12 8 8 32 32 8 8 33 33 12 12 34 34 13 13 35 35 1 1 1 37 37 37 38 38 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 5 18 37 38 5 19 20 5 19 20 10 22 23 10 22 23 11 24 25 11 24 25 8 9 21 8 9 21 8 9 21 12 13 12 13 12 13 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 39 40 41 39 40 41 39 40 -1.2795 179.9252 -88.0057 34.381 151.7057 108.1585 -131.3022 -12.9067 -118.626 1.9133 120.3088 -64.4644 59.073 175.561 162.2149 -74.2477 42.2403 156.202 -79.8843 37.0807 -70.5464 53.3672 170.3322 -177.0514 60.0244 -56.5611 61.1092 -61.8151 -178.4006 -53.845 -176.7693 66.6452 109.7218 -67.7444 -128.6305 53.9033 -10.4398 172.094 -138.3066 42.9324 98.6742 -80.0868 -20.7594 160.4796 -56.2819 64.3629 -176.2083 179.0902 -60.2651 59.1637 63.3235 -176.0317 -56.6029 -55.0783 65.4944 -174.6701 179.8339 -59.5934 60.242 63.3015 -176.1257 -56.2903 -177.3489 3.014 0.1729 -179.4642 177.453 -3.7416 -0.0429 178.7624 -0.0934 -179.8681 179.5421 -0.2326 -0.1671 179.6872 -178.9657 0.8886 -0.1174 -179.8549 179.6569 -0.0806 0.2471 179.9844 -179.607 0.1304 65.1423 -55.6822 -175.3649 -55.5358 -176.3602 63.957 -179.8101 59.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331875 0.000000 3.828842 3.325450 0.000000 3.627513 2.945149 1.481959 0.000000 2.406832 2.479252 2.530608 1.562442 0.000000 4.875479 4.770238 1.483191 2.486379 3.511153 0.000000 4.546160 3.408267 1.489279 2.493549 3.609994 2.491440 0.000000 3.307625 3.239047 3.876411 2.555152 1.532104 4.751969 4.863569 0.000000 1.392467 1.255555 2.978195 2.514705 1.527374 4.249773 3.589629 2.523751 0.000000 4.765028 5.324348 2.527868 3.075590 3.530358 1.540685 3.847388 4.653854 4.471603 0.000000 4.943673 4.140333 2.530590 3.826987 4.663870 3.137508 1.541363 6.068407 4.333314 4.366834 0.000000 4.091767 4.566440 4.815046 3.567138 2.555674 5.371800 5.998712 1.417480 3.676707 4.895389 7.164829 0.000000 4.057237 3.258943 4.591057 3.206293 2.570620 5.650784 5.236850 1.419956 3.065274 5.831042 6.531746 2.442936 0.000000 5.286858 5.591300 6.098951 4.750254 3.860624 6.650956 7.201672 2.460716 4.858465 6.194654 8.448471 1.413362 2.825305 0.000000 5.256675 4.582253 5.922061 4.483726 3.867635 6.877261 6.578890 2.458212 4.410321 6.956803 7.916907 2.819585 1.412237 2.443863 0.000000 5.784379 5.602312 6.572947 5.128558 4.377789 7.316082 7.455100 2.846504 5.159916 7.117686 8.782410 2.449354 2.452487 1.413841 1.414693 0.000000 1.496893 2.770110 4.868949 4.864049 3.802015 5.988947 5.243268 4.617288 2.460016 6.012183 5.325907 5.454214 5.096312 6.534289 6.234977 6.879726 0.000000 2.485765 3.382945 4.801536 5.243385 4.534568 5.803884 4.938373 5.663317 3.245185 5.966375 4.581308 6.560364 6.209064 7.762675 7.464898 8.166274 1.531377 0.000000 4.067158 2.707297 2.134589 1.106766 2.175691 3.295704 2.494588 2.783843 2.741961 4.123030 3.966742 3.999360 2.906906 4.986629 4.159841 5.055830 5.124979 5.548762 0.000000 4.471761 3.990792 2.152973 1.110628 2.174920 2.526050 3.251120 2.722543 3.464077 2.893136 4.605243 3.381101 3.451990 4.457007 4.509871 4.935637 5.814331 6.244585 1.779734 0.000000 2.402281 3.295654 2.747918 2.182484 1.102125 3.349119 4.060433 2.163078 2.132021 2.918402 4.904250 2.621129 3.461219 4.032050 4.620063 4.852761 3.887285 4.526224 3.081259 2.533036 0.000000 5.760784 5.391350 2.158979 2.770651 4.052892 1.121572 2.895689 5.057619 4.969052 2.183621 3.759760 5.624780 5.830979 6.774170 6.945809 7.365776 6.926698 6.822155 3.393254 2.451356 4.027174 0.000000 5.361065 5.275603 2.102116 3.412840 4.383607 1.104695 2.590608 5.730507 4.859538 2.160568 2.677796 6.397189 6.599249 7.707751 7.875253 8.368881 6.286285 5.827532 4.108117 3.597028 4.185770 1.785070 0.000000 5.579438 4.283080 2.167717 2.949952 4.329211 2.737999 1.120322 5.411936 4.524687 4.244185 2.185789 6.506823 5.671013 7.618322 6.916902 7.800808 6.328039 6.050307 2.775290 3.419732 4.821813 2.703488 2.816803 0.000000 4.223185 2.607353 2.096533 2.550666 3.439297 3.405143 1.104019 4.543345 3.123276 4.617969 2.158583 5.827086 4.669569 6.946731 6.006767 7.027037 4.784312 4.637656 2.177757 3.484397 4.125402 3.790277 3.643771 1.790806 0.000000 4.145036 5.096159 2.769920 3.423288 3.486998 2.184316 4.051722 4.739130 4.152583 1.104493 4.311383 4.992961 5.982188 6.361483 7.162845 7.330468 5.292355 5.168194 4.487978 3.526370 2.696242 3.105250 2.521232 4.686148 4.733539 0.000000 4.692426 5.273411 2.856489 2.833368 3.107761 2.205782 4.299445 3.939007 4.331946 1.105501 5.094380 3.976567 5.169112 5.209347 6.167150 6.189350 6.083015 6.309636 3.897724 2.382636 2.475152 2.546778 3.097194 4.660507 4.901280 1.791871 0.000000 5.807192 6.415934 3.472330 4.085726 4.612318 2.184409 4.645596 5.650926 5.573969 1.105888 5.019653 5.749694 6.837198 6.979821 7.899208 7.966436 7.019826 6.879567 5.091992 3.750452 3.958971 2.514007 2.476659 4.887157 5.525112 1.795764 1.782515 0.000000 4.216768 3.762383 2.756337 3.982865 4.449833 3.494704 2.180629 5.914209 3.867324 4.422810 1.104580 6.985789 6.458024 8.309442 7.868806 8.700141 4.430276 3.542570 4.235764 4.876621 4.589593 4.341058 3.095718 3.103527 2.513957 4.095425 5.142248 5.155837 0.000000 5.617712 5.098740 2.876832 4.317762 5.235189 2.927910 2.215267 6.674006 5.112997 4.114042 1.105244 7.639593 7.275468 8.956431 8.646480 9.407814 6.087334 5.261527 4.626857 4.907806 5.297217 3.508716 2.127298 2.556175 3.101531 4.115860 5.000135 4.545426 1.788856 0.000000 5.683696 4.569348 3.474229 4.624964 5.496355 4.139237 2.183024 6.819829 5.017130 5.443957 1.105921 8.006708 7.101318 9.236116 8.461480 9.441090 5.870455 5.052149 4.538608 5.426811 5.861183 4.612392 3.655985 2.521699 2.470075 5.417304 6.146236 6.067874 1.795667 1.782664 0.000000 4.095732 5.008648 4.784932 3.766114 2.749060 5.102197 6.122718 2.177144 3.936757 4.335762 7.159579 1.097061 3.437143 2.178187 3.916620 3.442133 5.518107 6.508576 4.451792 3.508307 2.353736 5.435543 6.088598 6.675173 6.120397 4.357799 3.391820 5.098613 6.929457 7.505478 8.095383 0.000000 4.028446 2.622242 4.380792 3.142391 2.774248 5.618060 4.724138 2.179748 2.854440 6.057412 5.990305 3.436642 1.096414 3.921598 2.178866 3.445213 4.864584 5.858465 2.538556 3.636350 3.824107 5.816478 6.465787 5.151258 3.986442 6.190295 5.562627 7.099183 5.951351 6.836060 6.423388 4.342902 0.000000 6.054144 6.598233 6.907561 5.622112 4.732078 7.298528 8.100077 3.450500 5.777304 6.657501 9.314739 2.177539 3.921288 1.095998 3.439000 2.179992 7.308831 8.538250 5.960070 5.218562 4.709177 7.400943 8.355386 8.506140 7.924012 6.820912 5.617907 7.330165 9.159261 9.749161 10.153181 2.505171 5.017557 0.000000 6.008839 5.029860 6.630529 5.220518 4.744081 7.664773 7.098126 3.448563 5.099901 7.885502 8.446070 3.915643 2.175249 3.437924 1.096074 2.179216 6.829553 8.054032 4.700460 5.300710 5.589587 7.680947 8.631131 7.366092 6.416152 8.113743 7.139060 8.837206 8.441302 9.240697 8.874196 5.012667 2.505169 4.346286 0.000000 6.814800 6.613901 7.640417 6.183743 5.473572 8.352669 8.496596 3.942355 6.224007 8.133686 9.847302 3.443466 3.445642 2.181608 2.182639 1.095852 7.851933 9.182751 6.061491 5.934051 5.927521 8.344247 9.417462 8.793771 8.047542 8.372770 7.170258 8.940698 9.781908 10.476514 10.481619 4.348360 4.350500 2.514313 2.513137 0.000000 2.124129 2.426379 5.195146 5.033605 4.043565 6.473551 5.372324 4.655612 2.571547 6.675048 5.571004 5.638974 4.818097 6.585555 5.893921 6.700900 1.104140 2.190962 5.057425 6.028724 4.399457 7.318431 6.816602 6.397241 4.705083 6.076751 6.685133 7.729034 4.773030 6.464445 5.960874 5.907992 4.423633 7.445256 6.332431 7.625662 0.000000 2.057877 3.746879 5.744312 5.667824 4.430283 6.753248 6.257327 5.065164 3.273741 6.562250 6.324045 5.670871 5.614875 6.664224 6.612939 7.090132 1.101810 2.198260 6.010174 6.528468 4.344319 7.713390 7.073172 7.344344 5.846679 5.758269 6.566563 7.525010 5.390983 7.013509 6.910484 5.647305 5.538553 7.323734 7.241844 8.003275 1.810715 0.000000 2.788661 2.935566 4.168764 4.749776 4.348746 5.253169 4.044201 5.583334 3.068577 5.686426 3.615916 6.636457 6.031397 7.866423 7.360051 8.187086 2.180631 1.103072 4.942635 5.804157 4.503522 6.216301 5.211166 5.130802 3.715801 5.024753 6.106704 6.607982 2.616393 4.393774 3.994201 6.661637 5.541371 8.718005 7.894552 9.227268 2.514849 3.110034 0.000000 2.715913 4.067967 4.776175 5.367643 4.671081 5.530669 5.104635 5.900657 3.645017 5.493419 4.633839 6.637834 6.662058 7.912240 7.929621 8.491526 2.183099 1.103598 5.868899 6.271567 4.407664 6.614895 5.476139 6.215086 5.035321 4.574579 5.922313 6.307842 3.561854 5.104218 5.254942 6.403200 6.443079 8.595647 8.625993 9.527439 3.107052 2.550925 1.794270 0.000000 3.442391 4.183894 5.839691 6.294649 5.581073 6.848349 5.831183 6.628121 4.217973 7.039615 5.331162 7.527271 7.067924 8.670212 8.271214 9.007812 2.171358 1.105974 6.520108 7.317567 5.604112 7.864821 6.798012 6.921063 5.466132 6.215240 7.408599 7.924038 4.279384 6.018710 5.639915 7.505484 6.657963 9.442907 8.785098 9.988519 2.555969 2.541962 1.790454 1.791670 0.000000 0.5021398 0.2721356 0.2195053 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= 222 222 222 222 223 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10861 LenP2D= 34515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.132124043461 -789.202078337561 -0.069954294100 -789.411817840886 -0.209739503325 -788.353150444516 1.058667396370 -789.399306784344 -1.046156339828 -789.523381997846 -0.124075213502 -789.524075607017 -0.000693609171 -789.524365178499 -0.000289571482 -789.524411546433 -0.000046367934 -789.524415549621 -0.000004003187 -789.524444523262 -0.000028973641 -789.524444828308 -0.000000305047 -789.524444797044 0.000000031264 -789.524445003456 -0.000000206412 -789.524445027396 -0.000000023940 -789.524445028082 -0.000000000686 -789.524445028192 -0.000000000110 -789.524445028192 0.000000000000 -789.524445028 18 7.861801262697e+02 -4.593681398951e+03 1.640644217425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81704599e-01 9.57699762e-02 -3.15272416e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012714521 -0.009361331 -0.012852012 0.036491481 0.029235473 0.048997418 -0.004391716 0.013231410 0.017358594 -0.002376644 -0.001258980 -0.006552815 -0.008372529 0.002554424 -0.005784367 0.008505623 -0.000828178 -0.008394216 0.006919643 -0.008886239 -0.003614987 0.003493119 0.001646909 -0.007314214 -0.036260447 -0.023967921 -0.038784834 -0.001371403 0.000173732 -0.003506852 0.002537995 0.001350702 -0.001866501 -0.003003557 -0.000870983 -0.003369453 0.005140299 0.005719282 0.004578637 -0.007639308 -0.006455205 -0.003756754 0.003698146 -0.000887760 0.009261595 -0.002430762 -0.007973717 0.006603538 0.004316233 -0.009553215 -0.003200601 0.002017414 0.009669939 -0.000223978 0.000720607 0.001298608 -0.002508973 0.002801480 0.001361584 -0.002835649 0.005354082 0.002610294 0.014629794 -0.000703646 0.000877339 0.004211064 -0.000753751 -0.005022268 0.003057424 -0.002954643 0.002274047 0.002761945 -0.007789118 0.003443387 -0.003756227 0.003476154 0.000490694 -0.002844042 -0.002673318 -0.004473339 0.004672790 -0.006802462 0.003184135 -0.001515338 0.000886388 -0.004101101 -0.000538314 -0.003537779 0.004862083 -0.002186095 0.005297775 0.005470271 0.001638049 -0.001172805 0.001238122 -0.005116986 0.001853241 0.001452420 0.000551277 -0.003299632 -0.003548214 -0.001407345 0.001811377 -0.000646283 0.004381382 -0.001379930 -0.004231150 0.003042868 0.002783361 0.000350609 -0.001110895 0.006885086 0.002324895 0.000870447 0.000816529 0.000181552 0.002446213 -0.002397028 -0.001716027 -0.004132338 0.006218965 -0.001220003 -0.001889249 0.048997418 0.009462024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.536894256681 -789.536928083579 -0.000033826897 -789.536927917744 0.000000165835 -789.536928269333 -0.000000351589 -789.536928284329 -0.000000014996 -789.536928291112 -0.000000006783 -789.536928291929 -0.000000000818 -789.536928291935 -0.000000000006 -789.536928291936 -0.000000000001 -789.536928292 9 7.854655403935e+02 -4.558623906710e+03 1.623591620862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798523 -18.753701 -13.980149 -10.020854 -9.951029 -9.919161 -9.916554 -9.914349 -9.914122 -9.909232 -9.905201 -9.904318 -9.904022 -9.903995 -9.900079 -9.890475 -9.881137 -9.876480 -0.999346 -0.922374 -0.829040 -0.777925 -0.725646 -0.692921 -0.681080 -0.671976 -0.664227 -0.636461 -0.596367 -0.567469 -0.553192 -0.545264 -0.528483 -0.504161 -0.484812 -0.462669 -0.448276 -0.428655 -0.419994 -0.413730 -0.406827 -0.397773 -0.394728 -0.388663 -0.381703 -0.374422 -0.369382 -0.366586 -0.352892 -0.342921 -0.338508 -0.336674 -0.328590 -0.321868 -0.314342 -0.310993 -0.307874 -0.302179 -0.299403 -0.293986 -0.292405 -0.284612 -0.278613 -0.249451 -0.227081 -0.223735 -0.214319 -0.154642 -0.047522 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AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000266978 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30575.inp" -scrdir="/scratch/" chk=000266978-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 000266978 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000257 0.000063 0.095455 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.0298102444 226 524 226 68 68 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 41 41 41 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 0 226.16599999999988 AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331875 0.000000 3.828842 3.325451 0.000000 3.627513 2.945149 1.481960 0.000000 2.406832 2.479252 2.530608 1.562442 0.000000 4.875479 4.770238 1.483190 2.486379 3.511153 0.000000 4.546159 3.408267 1.489279 2.493549 3.609993 2.491439 0.000000 3.307624 3.239047 3.876411 2.555153 1.532105 4.751970 4.863569 0.000000 1.392466 1.255556 2.978196 2.514705 1.527374 4.249773 3.589628 2.523752 0.000000 4.765028 5.324348 2.527868 3.075590 3.530358 1.540685 3.847388 4.653854 4.471604 0.000000 4.943673 4.140333 2.530590 3.826987 4.663870 3.137508 1.541364 6.068408 4.333314 4.366834 0.000000 4.091766 4.566439 4.815047 3.567138 2.555674 5.371800 5.998712 1.417479 3.676707 4.895389 7.164829 0.000000 4.057237 3.258942 4.591057 3.206293 2.570620 5.650784 5.236849 1.419956 3.065274 5.831042 6.531747 2.442936 0.000000 5.286858 5.591300 6.098952 4.750253 3.860624 6.650956 7.201671 2.460716 4.858465 6.194654 8.448472 1.413362 2.825305 0.000000 5.256675 4.582253 5.922062 4.483727 3.867636 6.877262 6.578890 2.458212 4.410322 6.956804 7.916907 2.819585 1.412238 2.443863 0.000000 5.784378 5.602311 6.572948 5.128558 4.377789 7.316082 7.455099 2.846503 5.159916 7.117686 8.782410 2.449354 2.452487 1.413840 1.414693 0.000000 1.496893 2.770110 4.868950 4.864050 3.802015 5.988947 5.243268 4.617287 2.460016 6.012183 5.325907 5.454213 5.096312 6.534289 6.234977 6.879726 0.000000 2.485766 3.382945 4.801536 5.243386 4.534569 5.803885 4.938373 5.663317 3.245185 5.966376 4.581308 6.560364 6.209064 7.762675 7.464898 8.166274 1.531377 0.000000 4.067157 2.707296 2.134590 1.106766 2.175691 3.295704 2.494587 2.783843 2.741960 4.123031 3.966742 3.999360 2.906905 4.986629 4.159841 5.055830 5.124979 5.548762 0.000000 4.471761 3.990793 2.152974 1.110628 2.174920 2.526051 3.251120 2.722543 3.464077 2.893136 4.605244 3.381101 3.451989 4.457007 4.509871 4.935637 5.814331 6.244586 1.779735 0.000000 2.402280 3.295653 2.747918 2.182485 1.102125 3.349119 4.060433 2.163078 2.132020 2.918402 4.904251 2.621129 3.461219 4.032050 4.620063 4.852761 3.887284 4.526224 3.081259 2.533036 0.000000 5.760784 5.391350 2.158978 2.770651 4.052892 1.121572 2.895690 5.057619 4.969052 2.183620 3.759761 5.624780 5.830978 6.774170 6.945809 7.365775 6.926698 6.822156 3.393255 2.451356 4.027174 0.000000 5.361065 5.275603 2.102115 3.412840 4.383607 1.104695 2.590608 5.730506 4.859537 2.160567 2.677796 6.397188 6.599249 7.707750 7.875253 8.368880 6.286285 5.827532 4.108117 3.597028 4.185769 1.785070 0.000000 5.579438 4.283081 2.167717 2.949952 4.329212 2.737999 1.120323 5.411936 4.524687 4.244185 2.185790 6.506824 5.671013 7.618322 6.916903 7.800808 6.328040 6.050307 2.775291 3.419732 4.821814 2.703489 2.816802 0.000000 4.223185 2.607353 2.096533 2.550666 3.439297 3.405143 1.104019 4.543346 3.123276 4.617969 2.158583 5.827086 4.669568 6.946731 6.006767 7.027037 4.784313 4.637656 2.177757 3.484397 4.125401 3.790277 3.643771 1.790807 0.000000 4.145035 5.096159 2.769919 3.423287 3.486997 2.184316 4.051722 4.739130 4.152582 1.104493 4.311383 4.992962 5.982187 6.361483 7.162845 7.330468 5.292355 5.168195 4.487977 3.526370 2.696242 3.105249 2.521231 4.686147 4.733538 0.000000 4.692425 5.273411 2.856489 2.833368 3.107760 2.205782 4.299445 3.939007 4.331946 1.105502 5.094381 3.976568 5.169112 5.209347 6.167150 6.189350 6.083015 6.309636 3.897724 2.382636 2.475152 2.546778 3.097194 4.660507 4.901280 1.791872 0.000000 5.807192 6.415934 3.472329 4.085725 4.612318 2.184409 4.645596 5.650926 5.573968 1.105887 5.019653 5.749694 6.837197 6.979820 7.899208 7.966436 7.019826 6.879568 5.091992 3.750452 3.958971 2.514007 2.476659 4.887157 5.525111 1.795764 1.782515 0.000000 4.216768 3.762383 2.756336 3.982864 4.449833 3.494704 2.180629 5.914209 3.867324 4.422810 1.104579 6.985789 6.458024 8.309442 7.868806 8.700140 4.430276 3.542570 4.235763 4.876621 4.589593 4.341058 3.095718 3.103527 2.513957 4.095424 5.142249 5.155837 0.000000 5.617712 5.098740 2.876831 4.317762 5.235190 2.927909 2.215267 6.674006 5.112997 4.114043 1.105244 7.639594 7.275468 8.956431 8.646481 9.407814 6.087334 5.261528 4.626857 4.907806 5.297217 3.508716 2.127298 2.556174 3.101530 4.115859 5.000135 4.545426 1.788857 0.000000 5.683696 4.569348 3.474229 4.624963 5.496355 4.139237 2.183024 6.819829 5.017130 5.443957 1.105921 8.006708 7.101317 9.236116 8.461480 9.441089 5.870456 5.052150 4.538608 5.426811 5.861182 4.612392 3.655985 2.521699 2.470075 5.417303 6.146236 6.067874 1.795667 1.782664 0.000000 4.095732 5.008649 4.784932 3.766115 2.749060 5.102198 6.122718 2.177144 3.936757 4.335763 7.159580 1.097061 3.437143 2.178187 3.916621 3.442133 5.518106 6.508576 4.451792 3.508307 2.353736 5.435544 6.088598 6.675173 6.120397 4.357800 3.391820 5.098613 6.929457 7.505479 8.095383 0.000000 4.028445 2.622241 4.380792 3.142390 2.774248 5.618060 4.724137 2.179749 2.854440 6.057412 5.990305 3.436642 1.096415 3.921598 2.178866 3.445213 4.864584 5.858466 2.538555 3.636350 3.824107 5.816478 6.465787 5.151259 3.986441 6.190295 5.562627 7.099182 5.951351 6.836059 6.423387 4.342903 0.000000 6.054144 6.598233 6.907561 5.622112 4.732078 7.298529 8.100076 3.450499 5.777304 6.657502 9.314739 2.177539 3.921288 1.095998 3.438999 2.179992 7.308831 8.538250 5.960070 5.218562 4.709177 7.400942 8.355386 8.506140 7.924012 6.820912 5.617907 7.330165 9.159261 9.749161 10.153181 2.505171 5.017557 0.000000 6.008838 5.029860 6.630529 5.220517 4.744081 7.664772 7.098125 3.448563 5.099900 7.885502 8.446070 3.915643 2.175249 3.437924 1.096074 2.179217 6.829553 8.054032 4.700460 5.300709 5.589587 7.680946 8.631130 7.366092 6.416151 8.113742 7.139059 8.837205 8.441301 9.240697 8.874195 5.012667 2.505169 4.346286 0.000000 6.814799 6.613900 7.640417 6.183742 5.473571 8.352668 8.496595 3.942354 6.224007 8.133686 9.847302 3.443466 3.445642 2.181608 2.182638 1.095852 7.851932 9.182750 6.061490 5.934051 5.927520 8.344246 9.417461 8.793771 8.047541 8.372769 7.170257 8.940697 9.781907 10.476514 10.481618 4.348359 4.350500 2.514313 2.513137 0.000000 2.124130 2.426379 5.195147 5.033605 4.043566 6.473550 5.372323 4.655612 2.571547 6.675048 5.571003 5.638975 4.818097 6.585556 5.893922 6.700900 1.104140 2.190962 5.057424 6.028724 4.399456 7.318431 6.816602 6.397241 4.705082 6.076751 6.685134 7.729034 4.773029 6.464445 5.960873 5.907993 4.423633 7.445257 6.332431 7.625662 0.000000 2.057878 3.746879 5.744313 5.667824 4.430283 6.753248 6.257327 5.065164 3.273741 6.562251 6.324045 5.670871 5.614874 6.664224 6.612940 7.090132 1.101809 2.198260 6.010173 6.528468 4.344319 7.713390 7.073172 7.344344 5.846678 5.758269 6.566563 7.525010 5.390983 7.013510 6.910484 5.647306 5.538553 7.323734 7.241844 8.003275 1.810715 0.000000 2.788661 2.935567 4.168764 4.749777 4.348747 5.253169 4.044201 5.583334 3.068577 5.686426 3.615916 6.636457 6.031398 7.866423 7.360052 8.187087 2.180632 1.103072 4.942635 5.804157 4.503522 6.216301 5.211166 5.130802 3.715801 5.024753 6.106704 6.607982 2.616393 4.393774 3.994201 6.661638 5.541371 8.718005 7.894552 9.227268 2.514849 3.110034 0.000000 2.715913 4.067967 4.776175 5.367643 4.671081 5.530668 5.104635 5.900657 3.645016 5.493419 4.633839 6.637834 6.662058 7.912240 7.929621 8.491526 2.183099 1.103598 5.868898 6.271567 4.407663 6.614895 5.476139 6.215086 5.035321 4.574579 5.922314 6.307842 3.561854 5.104219 5.254942 6.403200 6.443079 8.595647 8.625993 9.527438 3.107052 2.550925 1.794269 0.000000 3.442391 4.183894 5.839692 6.294649 5.581073 6.848349 5.831183 6.628121 4.217973 7.039616 5.331161 7.527271 7.067924 8.670212 8.271214 9.007812 2.171358 1.105974 6.520107 7.317567 5.604111 7.864821 6.798013 6.921063 5.466132 6.215240 7.408600 7.924038 4.279383 6.018710 5.639915 7.505484 6.657962 9.442907 8.785097 9.988519 2.555968 2.541962 1.790453 1.791670 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:10,11,18,6,7,17,16,14,15,12,13,4,8,5,9,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.1/rA:41OO1NCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s2s5;s6;s7;s8;s8;s12;s13;s14s15;s1;s17;s4;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5021398 0.2721356 0.2195053 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= 11935 NPrTT= 59787 LenC2= 10861 LenP2D= 34515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.153489855557 -789.173852867251 -0.020363011695 -789.371409412211 -0.197556544960 -788.701749499900 0.669659912311 -789.477266783445 -0.775517283545 -789.534594100055 -0.057327316610 -789.536760846618 -0.002166746563 -789.536851727671 -0.000090881053 -789.536871189215 -0.000019461544 -789.536951005176 -0.000079815961 -789.536949975692 0.000001029484 -789.536951547207 -0.000001571515 -789.536951552670 -0.000000005464 -789.536951638516 -0.000000085845 -789.536951641821 -0.000000003305 -789.536951641900 -0.000000000079 -789.536951641983 -0.000000000083 -789.536951642 17 7.854652580100e+02 -4.558623707611e+03 1.623591687715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860091. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.79D+02 7.45D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 9.74D+01 2.67D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.02D-01 4.88D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.47D-05 5.69D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.05D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.37D-13 6.98D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.36D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.553 7.348 147.645 -0.883 -8.380 160.870 330.456 14.144 221.158 -3.706 -27.712 326.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3415.600S Sat Mar 3 06:16:11 2018 -18.79851 -18.75370 -13.98018 -10.02085 -9.95102 -9.91916 -9.91656 -9.91437 -9.91411 -9.90924 -9.90520 -9.90432 -9.90403 -9.90400 -9.90008 -9.89047 -9.88115 -9.87647 -0.99934 -0.92236 -0.82905 -0.77793 -0.72564 -0.69291 -0.68109 -0.67198 -0.66422 -0.63646 -0.59636 -0.56747 -0.55320 -0.54526 -0.52848 -0.50417 -0.48481 -0.46267 -0.44827 -0.42866 -0.41999 -0.41373 -0.40683 -0.39777 -0.39473 -0.38866 -0.38170 -0.37442 -0.36938 -0.36658 -0.35288 -0.34292 -0.33850 -0.33668 -0.32859 -0.32186 -0.31434 -0.31100 -0.30787 -0.30218 -0.29941 -0.29399 -0.29241 -0.28461 -0.27862 -0.24944 -0.22708 -0.22373 -0.21432 -0.15466 -0.04752 -0.03660 -0.02624 0.05863 0.07728 0.08452 0.08868 0.09390 0.09773 0.10138 0.11307 0.11718 0.12065 0.12666 0.13092 0.13463 0.13735 0.14079 0.14640 0.15307 0.15403 0.15789 0.16155 0.16992 0.17092 0.17980 0.18321 0.18791 0.19426 0.19728 0.20050 0.20386 0.20759 0.21072 0.21590 0.22471 0.22564 0.23432 0.24716 0.25016 0.25642 0.26671 0.27148 0.27949 0.28662 0.28981 0.29099 0.30501 0.30870 0.31108 0.31814 0.32200 0.32974 0.33782 0.34535 0.34770 0.35720 0.35734 0.36913 0.37549 0.38273 0.38733 0.39273 0.39436 0.40380 0.41530 0.41970 0.42124 0.42802 0.43730 0.44104 0.45274 0.45914 0.46910 0.47667 0.49147 0.49614 0.50207 0.52987 0.54687 0.56438 0.58297 0.58561 0.59548 0.61308 0.62314 0.63097 0.65813 0.68147 0.69996 0.71788 0.75059 0.76714 0.78961 0.81937 0.82616 0.85134 0.85962 0.87188 0.87756 0.89876 0.90579 0.92029 0.92664 0.94266 0.94865 0.96565 0.98244 1.00320 1.00556 1.01438 1.01932 1.04374 1.05691 1.06802 1.07493 1.07996 1.09991 1.10698 1.11151 1.12284 1.14181 1.15207 1.16570 1.17770 1.18833 1.21430 1.23333 1.25272 1.26159 1.28229 1.33688 1.33829 1.37022 1.39623 1.47349 1.51048 1.55091 1.72618 1.78302 22.31014 22.47327 22.49619 22.51051 22.55742 22.56161 22.56968 22.61093 22.61906 22.64310 22.65352 22.66177 22.69069 22.73224 22.78254 31.55290 41.52064 41.58097 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.257866 -0.273622 -0.094872 -0.435194 -0.349110 -0.323539 -0.329909 0.510337 0.264286 -0.691307 -0.687986 -0.451167 -0.388089 -0.224813 -0.236159 -0.245479 -0.264166 -0.663457 0.237561 0.223663 0.256271 0.182258 0.207206 0.179766 0.242873 0.226624 0.214859 0.210478 0.226648 0.205729 0.210583 0.233202 0.262039 0.224734 0.224518 0.227828 0.233967 0.222598 0.247223 0.227748 0.213734 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 O O N C C C C C C C C C C C C C C C -0.257866 -0.273622 -0.094872 0.026031 -0.092839 0.065926 0.092730 0.510337 0.264286 -0.039345 -0.045026 -0.217965 -0.126050 -0.000079 -0.011641 -0.017651 0.192398 0.025248 0.00000 1.58734769e-01 -1.51955190e-01 3.84921569e-01 2.16552884e+02 7.34846745e+00 1.47645271e+02 -8.82997056e-01 -8.38005422e+00 1.60870204e+02 -12.9624 -3.4631 -0.0004 0.0002 0.0005 6.5811 20.6131 29.9171 37.5842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0837 29.7602 37.5306 47.5618 52.3958 62.8203 74.1972 87.1500 97.9735 125.8937 152.2712 173.0856 205.4535 223.8816 226.6453 249.8184 284.1464 293.9484 295.1161 333.8339 354.2536 403.9215 411.6804 445.5576 466.2998 483.6844 516.7657 581.2710 612.2167 647.0047 700.9061 708.5629 738.2266 765.4879 780.9637 796.4997 801.1748 816.0197 840.9156 855.1858 871.2639 913.7234 921.1252 977.9695 985.7755 989.9234 995.0180 998.3500 1012.5119 1028.6298 1043.5681 1069.1924 1081.0764 1082.4541 1090.9653 1095.3239 1116.2394 1126.6896 1157.1197 1163.4818 1171.8763 1189.6913 1195.6494 1213.5012 1246.6791 1257.7712 1277.2280 1288.9517 1311.3723 1331.4766 1335.5500 1346.1998 1359.9032 1368.2569 1380.9647 1383.3533 1384.3498 1388.4545 1391.0867 1441.9788 1456.6116 1458.7093 1460.8375 1464.6123 1469.5397 1472.9676 1475.9423 1480.5443 1483.3716 1487.1454 1493.9688 1591.1295 1609.4141 1627.5440 2835.9771 2853.9793 2953.4054 2978.9840 2981.6803 2992.2139 3026.8971 3029.4036 3036.0059 3045.8701 3067.6637 3074.1673 3076.9907 3086.3233 3086.4644 3088.1236 3091.3824 3117.4012 3117.7628 3123.0620 3135.3299 3145.2319 3162.0217 3.6176 3.5036 3.3320 3.3009 2.9975 3.4266 2.2794 2.2899 5.5485 2.9245 2.7395 2.3172 1.3390 2.7646 2.1722 1.3838 2.4202 1.8214 2.7666 4.3756 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