Gaussian 09 GINC-KIMIK2071 CBGUSER 000271809 EM64L-G09RevD.01 15-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 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5126.inp" -scrdir="/scratch/" chk=000271809.chk nprocshared=4 mem=3GB #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 000271809 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 16 16 14 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 16 6 7 28 5 6 8 7 11 9 14 10 13 19 20 12 17 29 15 21 16 30 18 31 16 22 18 32 33 25 34 26 35 23 36 24 37 24 38 39 27 40 27 41 42 1.2115 1.2131 1.4095 1.4084 1.0027 1.4481 1.3954 1.4528 1.434 1.4071 1.468 1.4081 1.5142 1.3428 1.4041 1.4025 1.4982 1.3849 1.0883 1.4069 1.3983 1.4843 1.0958 1.3844 1.0847 1.499 1.3972 1.4192 1.0888 1.0895 1.3969 1.0894 1.3974 1.0954 1.4016 1.0938 1.4017 1.0943 1.3955 1.0902 1.0903 1.3993 1.0889 1.3985 1.0892 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 10 6 6 19 1 1 8 5 5 17 10 10 15 8 8 16 7 7 18 12 12 16 2 2 13 11 11 18 14 14 17 9 9 25 9 9 26 12 12 23 15 15 24 21 21 24 22 22 23 19 19 27 20 20 27 25 25 26 3 3 3 4 4 4 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 28 28 6 8 8 7 11 11 4 9 9 5 14 14 10 13 13 19 20 20 8 12 12 17 29 29 15 21 21 16 30 30 18 31 31 16 22 22 13 15 15 18 32 32 17 33 33 25 34 34 26 35 35 23 36 36 24 37 37 24 38 38 23 39 39 27 40 40 27 41 41 26 42 42 108.6281 125.3086 126.042 107.3884 124.5803 128.0251 107.1686 133.7248 119.1038 109.2444 119.7699 130.9468 107.5657 130.3228 122.1108 117.5111 121.8586 120.5936 119.7067 120.1188 120.1731 122.4367 121.2256 116.3267 118.6454 119.9115 121.443 121.1296 119.0691 119.7967 123.8396 121.6282 114.5291 117.0896 121.068 121.8423 120.4571 120.0279 119.515 121.7291 121.9426 116.3228 121.4929 119.9724 118.5347 121.5571 119.8581 118.5848 119.7358 120.0138 120.248 119.7311 119.7109 120.5495 120.0279 119.4197 120.5517 119.9668 119.3642 120.6689 120.1095 119.717 120.1732 120.0699 119.7305 120.1996 120.1222 119.8864 119.9912 120.1593 119.755 120.0855 120.0778 119.9298 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 28 28 6 6 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 3 3 5 5 4 4 13 13 4 4 10 10 6 6 20 20 6 6 19 19 1 1 8 8 5 5 29 29 10 10 21 21 10 10 15 15 8 8 30 30 7 7 31 31 12 12 22 22 12 12 16 16 11 11 32 32 9 9 34 34 9 9 35 35 12 12 36 36 15 15 37 37 21 21 38 38 19 19 40 40 20 20 41 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 19 19 19 19 20 20 20 20 12 12 12 12 17 17 17 17 15 15 15 15 21 21 21 21 16 16 16 16 18 18 18 18 16 16 16 16 22 22 22 22 18 18 18 18 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 4 9 4 9 5 14 5 14 7 11 7 11 3 9 3 9 10 13 10 13 3 14 3 14 17 29 17 29 19 20 19 20 18 31 18 31 1 12 1 12 16 30 16 30 25 34 25 34 26 35 26 35 15 21 15 21 18 32 18 32 16 22 16 22 23 36 23 36 2 15 2 15 17 33 17 33 2 13 2 13 24 37 24 37 14 33 14 33 27 40 27 40 27 41 27 41 24 38 24 38 23 39 23 39 22 39 22 39 26 42 26 42 25 42 25 42 0.5171 178.4888 178.9211 -3.1072 -0.7118 179.5971 -179.1011 1.2078 -0.3241 -179.6871 -179.4784 1.1586 -0.1121 -177.7809 179.004 1.3352 -123.634 54.1776 57.3905 -124.7979 0.6355 -179.6426 -179.8914 -0.1695 179.5407 -0.3234 0.2372 -179.6268 -76.3501 103.2341 101.1143 -79.3016 179.6544 -0.4634 0.0022 179.8844 9.9317 -171.2597 -167.909 10.8996 -179.9294 0.7489 -2.1843 178.4941 179.4514 -1.1086 -0.1325 179.3075 -179.369 1.6868 0.2132 -178.731 168.6538 -10.5654 -10.1704 170.6104 -0.1482 179.9465 179.7137 -0.1916 0.8966 -179.1287 -179.8898 0.0849 179.4781 -0.2266 0.2483 -179.4564 173.5019 -7.3373 -7.133 172.0279 0.0936 -179.9987 -179.7876 0.12 -172.9771 7.864 7.0481 -172.1107 -0.3344 179.5414 179.6405 -0.4837 -0.0218 -179.9306 179.8848 -0.024 -0.0927 179.759 -179.5314 0.3203 -0.0689 -179.933 178.8663 -0.9979 -0.3325 179.8587 179.3688 -0.44 0.251 -179.866 -179.6231 0.2598 0.0826 -179.7999 179.8904 0.008 0.2371 -179.9372 -179.6145 0.2112 -0.1558 -179.9815 179.7079 -0.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96753 LenC2= 15874 LenP2D= 49941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00813 0.00895 0.01109 0.01364 0.01538 0.01591 0.01681 0.01701 0.01751 0.01769 0.01801 0.01841 0.01975 0.01991 0.02032 0.02045 0.02064 0.02066 0.02079 0.02088 0.02090 0.02095 0.02101 0.02104 0.02107 0.02109 0.02115 0.02119 0.02123 0.02132 0.02150 0.02169 0.02213 0.02372 0.02891 0.03564 0.04182 0.04465 0.15386 0.15758 0.15985 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16012 0.16048 0.16205 0.21842 0.21998 0.22004 0.22012 0.22082 0.22508 0.22656 0.23477 0.23710 0.24231 0.24309 0.24529 0.24587 0.24840 0.24949 0.24959 0.24990 0.25163 0.29057 0.29785 0.31053 0.32025 0.33069 0.33809 0.34164 0.34315 0.34383 0.34781 0.34796 0.34872 0.34883 0.34906 0.34929 0.34952 0.34966 0.35075 0.35189 0.35458 0.35670 0.37246 0.37632 0.39831 0.40902 0.41509 0.41626 0.41673 0.42062 0.42457 0.43277 0.43469 0.44550 0.44648 0.45521 0.45617 0.45692 0.45783 0.46049 0.46201 0.46707 0.47041 0.48127 0.49651 0.53727 0.55447 0.87898 1.01097 RFO step: Lambda=-2.58903447D-06. 1 2 3 0.00244194 0.00000261 0.00000000 0.00000997 0.00000990 0.00000990 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.40222 2.41635 2.64671 2.64468 1.92582 2.76538 2.67675 2.76975 2.71244 2.68267 2.81796 2.66530 2.85021 2.61753 2.68986 2.68148 2.82638 2.66256 2.06885 2.68981 2.67742 2.77763 2.07021 2.66459 2.07026 2.82731 2.67343 2.69328 2.06989 2.07008 2.66869 2.07192 2.66911 2.06443 2.66438 2.06838 2.66542 2.06882 2.67975 2.06971 2.06997 2.67232 2.07045 2.67209 2.07027 2.07077 1.93401 2.14980 2.19931 1.86474 2.17749 2.23823 1.87590 2.33536 2.07097 1.88606 2.04889 2.33501 1.86379 2.27455 2.14473 2.09502 2.11555 2.06958 2.06420 2.14058 2.07645 2.11073 2.10701 2.06396 2.07589 2.10966 2.09759 2.11005 2.08401 2.08887 2.16798 2.10228 2.01138 2.04644 2.12450 2.11224 2.09259 2.09389 2.09670 2.10909 2.12153 2.05209 2.11658 2.08618 2.08043 2.11167 2.08617 2.08533 2.10528 2.08410 2.09359 2.09870 2.07781 2.10661 2.09660 2.06699 2.11958 2.09531 2.06237 2.12551 2.09611 2.09406 2.09301 2.09555 2.09461 2.09302 2.09461 2.09101 2.09756 2.10294 2.08492 2.09533 2.08831 2.09663 2.09824 0.01902 3.01059 -3.13345 -0.14188 -0.02347 3.10187 3.12938 -0.02847 -0.00746 -3.09976 -3.07520 0.11569 -0.00663 -2.96336 3.05770 0.10098 -2.35677 0.69998 0.87486 -2.35158 0.01861 -3.10822 3.11966 -0.00717 3.09856 -0.03328 0.01056 -3.12128 -1.18366 1.89007 1.75981 -1.44964 -3.12721 0.01059 -0.00414 3.13365 0.13229 -3.06731 -2.92668 0.15691 3.13678 0.05760 -0.08846 3.11555 3.08944 -0.07416 0.01315 3.13274 -3.08079 0.07277 -0.00751 -3.13713 2.95714 -0.15999 -0.12658 3.03948 -0.00297 3.13961 3.12894 -0.01166 0.02415 -3.11480 3.14121 0.00226 3.12280 -0.01336 0.00538 -3.13079 -3.12386 -0.01513 -0.04175 3.06698 0.01200 -3.13592 -3.12582 0.00944 -3.12600 0.04870 0.01295 -3.09554 -0.00795 3.13420 3.13628 -0.00475 -0.00874 3.13918 3.13186 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0.00002 0.00023 0.00032 0.00018 0.00027 0.00017 0.00031 0.00010 0.00025 -0.00002 0.00000 -0.00007 -0.00005 0.00002 0.00010 0.00000 0.00008 0.00002 -0.00006 0.00000 -0.00009 -0.00011 -0.00018 -0.00020 -0.00027 -0.00009 -0.00002 -0.00023 -0.00016 -0.00012 -0.00004 0.00003 0.00003 -0.00002 0.00015 0.00023 -0.00018 -0.00008 0.00006 0.00001 0.00003 -0.00001 0.00015 0.00009 -0.00002 0.00011 0.00002 -0.00004 0.00003 0.00004 -0.00010 -0.00003 0.00001 -0.00002 0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00013 -0.00010 -0.00004 -0.00006 -0.00006 0.00008 0.00009 0.00007 -0.00017 -0.00010 -0.00039 0.00047 -0.00005 -0.00008 0.00013 0.00018 -0.00002 -0.00013 -0.00019 0.00029 -0.00010 -0.00006 0.00006 0.00000 0.00009 0.00005 -0.00014 0.00004 -0.00002 -0.00003 0.00014 -0.00001 -0.00015 0.00001 -0.00006 0.00005 -0.00004 0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00003 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-0.00003 -0.00003 -0.00001 0.00027 0.00033 0.00004 0.00010 0.00007 0.00037 -0.00012 0.00018 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00017 -0.00022 -0.00023 -0.00028 0.00000 0.00005 -0.00030 -0.00025 2.40210 2.41631 2.64675 2.64471 1.92580 2.76553 2.67698 2.76957 2.71236 2.68273 2.81797 2.66533 2.85020 2.61768 2.68995 2.68147 2.82650 2.66258 2.06882 2.68984 2.67746 2.77753 2.07018 2.66460 2.07024 2.82738 2.67344 2.69325 2.06990 2.07007 2.66871 2.07191 2.66916 2.06435 2.66439 2.06837 2.66543 2.06882 2.67975 2.06971 2.06996 2.67235 2.07045 2.67208 2.07027 2.07076 1.93414 2.14971 2.19927 1.86467 2.17743 2.23831 1.87599 2.33543 2.07080 1.88596 2.04851 2.33548 1.86373 2.27447 2.14486 2.09520 2.11553 2.06946 2.06401 2.14087 2.07635 2.11067 2.10707 2.06396 2.07598 2.10971 2.09745 2.11009 2.08398 2.08885 2.16813 2.10228 2.01123 2.04644 2.12444 2.11229 2.09255 2.09391 2.09673 2.10915 2.12149 2.05206 2.11660 2.08616 2.08042 2.11159 2.08626 2.08532 2.10534 2.08407 2.09357 2.09876 2.07794 2.10642 2.09660 2.06702 2.11955 2.09531 2.06238 2.12550 2.09612 2.09404 2.09302 2.09555 2.09460 2.09303 2.09463 2.09100 2.09755 2.10298 2.08489 2.09532 2.08826 2.09667 2.09826 0.01934 3.01086 -3.13385 -0.14233 -0.02352 3.10149 3.13007 -0.02811 -0.00704 -3.09894 -3.07415 0.11713 -0.00709 -2.96362 3.05658 0.10004 -2.35975 0.69749 0.87266 -2.35329 0.01838 -3.10815 3.11912 -0.00741 3.09832 -0.03352 0.01074 -3.12110 -1.18395 1.88975 1.75935 -1.45013 -3.12667 0.01096 -0.00399 3.13364 0.13286 -3.06668 -2.92659 0.15705 3.13618 0.05732 -0.08855 3.11578 3.08922 -0.07415 0.01295 3.13277 -3.08072 0.07303 -0.00748 -3.13691 2.95697 -0.15998 -0.12680 3.03944 -0.00301 3.13955 3.12890 -0.01173 0.02437 -3.11460 3.14125 0.00228 3.12262 -0.01358 0.00537 -3.13083 -3.12372 -0.01503 -0.04192 3.06678 0.01200 -3.13595 -3.12566 0.00957 -3.12619 0.04854 0.01277 -3.09568 -0.00799 3.13420 3.13624 -0.00476 -0.00880 3.13915 3.13183 -0.00341 -0.01065 3.12725 -3.13035 0.00754 -0.00025 -3.14091 3.12898 -0.01168 -0.00734 3.13757 3.12870 -0.00957 0.00605 -3.13741 -3.13616 0.00357 0.00162 -3.13811 3.13990 0.00017 0.00274 -3.14004 -3.13514 0.00526 0.00269 -3.13771 -3.13985 0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000046 0.009583 0.002442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360828e-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 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 16 6 7 28 5 6 8 7 11 9 14 10 13 19 20 12 17 29 15 21 16 30 18 31 16 22 18 32 33 25 34 26 35 23 36 24 37 24 38 39 27 40 27 41 42 1.2712 1.2787 1.4006 1.3995 1.0191 1.4634 1.4165 1.4657 1.4354 1.4196 1.4912 1.4104 1.5083 1.3851 1.4234 1.419 1.4957 1.409 1.0948 1.4234 1.4168 1.4699 1.0955 1.41 1.0955 1.4961 1.4147 1.4252 1.0953 1.0954 1.4122 1.0964 1.4124 1.0924 1.4099 1.0945 1.4105 1.0948 1.4181 1.0952 1.0954 1.4141 1.0956 1.414 1.0955 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 10 6 6 19 1 1 8 5 5 17 10 10 15 8 8 16 7 7 18 12 12 16 2 2 13 11 11 18 14 14 17 9 9 25 9 9 26 12 12 23 15 15 24 21 21 24 22 22 23 19 19 27 20 20 27 25 25 26 3 3 3 4 4 4 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 28 28 6 8 8 7 11 11 4 9 9 5 14 14 10 13 13 19 20 20 8 12 12 17 29 29 15 21 21 16 30 30 18 31 31 16 22 22 13 15 15 18 32 32 17 33 33 25 34 34 26 35 35 23 36 36 24 37 37 24 38 38 23 39 39 27 40 40 27 41 41 26 42 42 110.8107 123.1746 126.0114 106.8416 124.761 128.2409 107.4811 133.8063 118.658 108.0632 117.393 133.7865 106.7871 130.3221 122.8842 120.0355 121.2121 118.5784 118.27 122.6463 118.9718 120.9359 120.723 118.2564 118.94 120.8747 120.1829 120.8971 119.4047 119.6835 124.2164 120.452 115.2437 117.2521 121.7249 121.0226 119.8966 119.9711 120.1321 120.8418 121.5546 117.576 121.2708 119.5294 119.1998 120.9897 119.5289 119.4805 120.6239 119.4102 119.9539 120.2467 119.0499 120.6998 120.1263 118.43 121.4429 120.0525 118.165 121.7825 120.0982 119.9808 119.9208 120.066 120.0125 119.9214 120.0125 119.8059 120.1812 120.4898 119.4569 120.0533 119.6515 120.1282 120.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 28 28 6 6 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 3 3 5 5 4 4 13 13 4 4 10 10 6 6 20 20 6 6 19 19 1 1 8 8 5 5 29 29 10 10 21 21 10 10 15 15 8 8 30 30 7 7 31 31 12 12 22 22 12 12 16 16 11 11 32 32 9 9 34 34 9 9 35 35 12 12 36 36 15 15 37 37 21 21 38 38 19 19 40 40 20 20 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 19 19 19 19 20 20 20 20 12 12 12 12 17 17 17 17 15 15 15 15 21 21 21 21 16 16 16 16 18 18 18 18 16 16 16 16 22 22 22 22 18 18 18 18 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 4 9 4 9 5 14 5 14 7 11 7 11 3 9 3 9 10 13 10 13 3 14 3 14 17 29 17 29 19 20 19 20 18 31 18 31 1 12 1 12 16 30 16 30 25 34 25 34 26 35 26 35 15 21 15 21 18 32 18 32 16 22 16 22 23 36 23 36 2 15 2 15 17 33 17 33 2 13 2 13 24 37 24 37 14 33 14 33 27 40 27 40 27 41 27 41 24 38 24 38 23 39 23 39 22 39 22 39 26 42 26 42 25 42 25 1.0898 172.4942 -179.5334 -8.129 -1.3447 177.7241 179.3002 -1.6311 -0.4277 -177.6029 -176.1961 6.6286 -0.3801 -169.788 175.1933 5.7854 -135.033 40.1057 50.1259 -134.7355 1.0664 -178.0882 178.7435 -0.411 177.5345 -1.9071 0.6052 -178.8364 -67.819 108.2933 100.8295 -83.0582 -179.1758 0.6068 -0.2374 179.5451 7.5795 -175.7439 -167.6862 8.9904 179.7241 3.3004 -5.0682 178.5081 177.0118 -4.2488 0.7534 179.4927 -176.5163 4.1696 -0.4302 -179.7443 169.4316 -9.1666 -7.2524 174.1494 -0.1704 179.8863 179.2751 -0.6682 1.3838 -178.4651 179.9781 0.1293 178.9234 -0.7654 0.308 -179.3809 -178.9841 -0.8666 -2.3923 175.7251 0.6877 -179.6752 -179.0964 0.5407 -179.1066 2.7901 0.7419 -177.3613 -0.4557 179.5762 179.6958 -0.2722 -0.5009 179.8618 179.4425 -0.1948 -0.6255 179.1592 -179.358 0.4266 -0.0185 -179.982 179.2841 -0.6794 -0.4195 179.7714 179.2598 -0.5493 0.3459 -179.7613 -179.6873 0.2056 0.0923 -179.8007 179.9015 0.0086 0.1666 -179.8989 -179.6172 0.3173 0.1542 -179.7803 -179.8826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342420 0.000000 4.341595 6.972802 0.000000 2.854513 4.802358 2.286928 0.000000 3.950669 5.365478 2.293266 1.448143 0.000000 3.205817 5.944133 1.409451 1.395366 2.291706 0.000000 4.711823 6.697424 1.408442 2.319346 1.433976 2.288767 0.000000 2.393417 3.582284 3.703415 1.452840 2.568282 2.560348 3.722088 0.000000 3.328100 6.454367 2.489262 2.605214 3.739947 1.468043 3.674849 3.252719 0.000000 1.211464 4.148860 4.497494 2.536941 3.720890 3.239144 4.733548 1.514240 3.478114 0.000000 4.760782 5.230807 3.617398 2.625653 1.407128 3.683494 2.449321 3.250343 5.110166 4.406672 0.000000 2.365199 3.626748 5.924247 3.873655 5.022692 4.611154 6.141022 2.559264 4.644357 1.498218 5.512933 0.000000 3.577842 2.359793 4.635186 2.444074 3.167355 3.614903 4.447396 1.342847 4.303687 2.483130 3.434426 2.877962 0.000000 5.978326 7.711557 2.556035 3.667334 2.487136 3.671001 1.408143 5.003634 4.997637 6.036387 2.867142 7.430383 5.591738 0.000000 3.621164 2.375415 6.564198 4.360388 5.362733 5.291199 6.616935 2.909959 5.459085 2.530480 5.624765 1.406876 2.534400 7.846000 0.000000 4.141429 1.213098 6.063366 3.834948 4.596670 4.941468 5.912838 2.495247 5.396822 2.941317 4.686401 2.522719 1.484296 7.040665 1.498960 0.000000 5.975803 6.440095 4.155647 3.814841 2.401291 4.624145 2.768750 4.614217 6.091198 5.740196 1.384863 6.880290 4.777634 2.446864 6.990015 6.005736 0.000000 6.494354 7.573731 3.744555 4.218187 2.800891 4.618629 2.382237 5.333753 6.044211 6.431811 2.446469 7.721154 5.697276 1.384435 7.978993 7.051863 1.419157 0.000000 4.548259 6.792968 3.237370 3.545386 4.606100 2.483873 4.447952 4.087858 1.404100 4.482505 5.946408 5.420472 4.846624 5.680618 6.027867 5.864535 6.880206 6.767504 0.000000 2.878675 7.020735 3.448821 3.410708 4.592199 2.487671 4.591193 3.785411 1.402507 3.419895 5.902637 4.488038 4.980346 5.882446 5.575589 5.867345 6.917387 6.908320 2.432710 0.000000 2.819450 4.797717 6.869040 5.014744 6.203904 5.545606 7.219736 3.837508 5.324448 2.497153 6.749056 1.398333 4.274014 8.520752 2.426893 3.803476 8.088766 8.877590 6.109624 4.815528 0.000000 4.786480 2.838578 7.941095 5.753454 6.744093 6.643588 8.010650 4.304569 6.687657 3.808978 6.927248 2.428746 3.814389 9.229828 1.397199 2.502521 8.270657 9.317246 7.152721 6.706151 2.800931 0.000000 4.216897 5.040891 8.196919 6.265799 7.433029 6.849479 8.517931 4.980073 6.578827 3.789533 7.870474 2.425115 5.137385 9.812807 2.798825 4.297741 9.221239 10.100693 7.220761 6.090370 1.401554 2.423301 0.000000 5.023794 4.237830 8.666440 6.574819 7.664128 7.320525 8.863544 5.167161 7.172696 4.299391 7.947387 2.801384 4.954209 10.127565 2.423507 3.792862 9.301397 10.296275 7.683902 6.924785 2.423665 1.401693 1.395509 0.000000 5.238484 7.631740 4.517257 4.811113 5.957032 3.763998 5.794400 5.152157 2.422474 5.256763 7.298489 5.976665 5.891182 7.008373 6.642418 6.703166 8.261107 8.135191 1.396864 2.801869 6.410562 7.603988 7.400509 7.944333 0.000000 3.885061 7.835858 4.670344 4.713703 5.946755 3.766651 5.904685 4.917540 2.421489 4.390558 7.263566 5.150687 6.002450 7.172236 6.237903 6.707011 8.292376 8.252375 2.801238 1.397388 5.198363 7.188663 6.308248 7.217043 2.423940 0.000000 4.966283 8.117880 5.105488 5.289501 6.524159 4.263560 6.411877 5.504157 2.795563 5.219774 7.872465 5.858539 6.402638 7.661272 6.740951 7.089000 8.886084 8.793646 2.423064 2.423252 5.997951 7.623387 6.973828 7.725037 1.399329 1.398500 0.000000 5.032829 7.905724 1.002695 3.249262 3.263971 2.150724 2.156610 4.626346 2.756451 5.308171 4.534661 6.728485 5.577563 2.921517 7.433088 6.988220 4.907762 4.257674 3.298134 3.619769 7.580836 8.792007 8.919225 9.457327 4.427674 4.670720 5.006269 0.000000 4.690226 4.416305 4.459177 2.952569 2.166011 4.232841 3.439700 3.063484 5.555525 4.154966 1.088277 5.027949 2.953864 3.955411 4.959550 3.975652 2.162074 3.439589 6.392533 6.264236 6.291530 6.179384 7.294676 7.246843 7.692806 7.587706 8.218740 5.425950 0.000000 4.507270 2.580536 4.618861 2.701206 3.034173 3.841595 4.251933 2.132483 4.693415 3.496789 3.118817 3.969855 1.095842 5.243554 3.497477 2.180493 4.326395 5.244774 5.069804 5.596438 5.364787 4.662213 6.187032 5.896945 6.216213 6.652235 6.923170 5.552194 2.703671 0.000000 6.701546 8.711020 2.882939 4.492789 3.471185 4.205747 2.176199 5.895910 5.364338 6.863611 3.951811 8.296140 6.549468 1.084684 8.781647 8.017000 3.439014 2.162803 5.943978 6.223080 9.329880 10.173288 10.653060 11.031305 7.194558 7.425622 7.851889 2.870217 5.040076 6.204134 0.000000 6.748283 6.696203 5.243902 4.747663 3.394351 5.662261 3.857025 5.358105 7.124413 6.454009 2.147073 7.470018 5.344550 3.414591 7.455275 6.415649 1.088803 2.162345 7.908903 7.924070 8.683416 8.654720 9.736066 9.723373 9.289796 9.303139 9.914893 5.991045 2.496554 4.843915 4.317143 0.000000 7.533753 8.508021 4.676748 5.306827 3.889704 5.654861 3.380637 6.412824 7.055049 7.500385 3.415483 8.780343 6.728294 2.146053 9.014065 8.052826 2.163465 1.089502 7.738750 7.910739 9.930407 10.335567 11.147204 11.329368 9.095355 9.241625 9.771257 5.056328 4.317853 6.221449 2.499219 2.460549 0.000000 5.200233 6.657171 3.211995 3.607583 4.462719 2.697106 4.260255 4.239800 2.165318 4.957385 5.725144 5.884766 4.771244 5.390308 6.281186 5.864999 6.572668 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0.49791 0.19009 0.51868 0.23100 0.51020 0.20351 0.51958 0.24265 0.51910 0.25341 0.51878 0.25439 0.51802 0.22658 0.50926 0.19862 0.51201 0.20964 0.51090 0.20614 0.51771 0.24169 0.51759 0.24100 0.51909 0.24732 0.51898 0.24402 0.51903 0.24590 -0.8884 3.5381 1.1007 3.8103 -126.2480 -146.0004 -160.9296 2.7651 9.2799 -2.4887 18.1447 -1.6078 -16.5369 2.7651 9.2799 -2.4887 30.9365 51.4794 13.2606 -26.6004 15.7658 30.5852 2.8568 48.4912 5.1512 -2.4981 -6288.7230 -4166.2320 -1208.0045 -123.4025 -56.5352 20.1288 -426.4646 -40.7320 -442.0476 -2058.4317 -1518.9477 -980.6625 -120.7109 61.1674 -16.5064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474889 0.000000 4.394121 7.020119 0.000000 2.905053 4.875642 2.279976 0.000000 4.138893 5.351793 2.275790 1.463376 0.000000 3.174380 6.077396 1.400580 1.416473 2.312786 0.000000 4.881432 6.696647 1.399502 2.337448 1.435363 2.304998 0.000000 2.421179 3.669698 3.709377 1.465686 2.595283 2.593207 3.750747 0.000000 3.280266 6.700574 2.471264 2.674566 3.786647 1.491199 3.684455 3.358267 0.000000 1.271201 4.215498 4.551432 2.576066 3.834634 3.267079 4.846208 1.508265 3.559772 0.000000 5.015973 5.150333 3.610632 2.651949 1.419609 3.717846 2.455606 3.289147 5.177106 4.551532 0.000000 2.407411 3.696347 5.992352 3.921993 5.101953 4.683190 6.232409 2.578329 4.813350 1.495659 5.598853 0.000000 3.638273 2.392195 4.667918 2.484141 3.126877 3.723079 4.439018 1.385139 4.516436 2.488416 3.336244 2.887533 0.000000 6.191316 7.680995 2.549983 3.691761 2.499575 3.684905 1.410416 5.041037 4.991603 6.173030 2.882620 7.534537 5.567170 0.000000 3.685315 2.423997 6.627333 4.412553 5.391945 5.396495 6.665756 2.946964 5.688513 2.539566 5.625472 1.423387 2.536732 7.889251 0.000000 4.198834 1.278678 6.083989 3.863147 4.565857 5.029862 5.901513 2.523651 5.601484 2.937335 4.609815 2.527336 1.469859 7.014386 1.496149 0.000000 6.278036 6.348178 4.167467 3.864842 2.436435 4.675515 2.789928 4.677060 6.159161 5.920984 1.408964 6.997692 4.700837 2.467571 7.008149 5.939306 0.000000 6.780396 7.506837 3.762466 4.268249 2.835818 4.665100 2.408073 5.395475 6.085295 6.609951 2.470052 7.846838 5.650467 1.410042 8.016498 7.007480 1.425220 0.000000 4.524398 7.107741 3.136184 3.604631 4.582514 2.502084 4.349147 4.221051 1.423415 4.588017 5.942291 5.652996 5.118716 5.539947 6.343696 6.147703 6.847072 6.679476 0.000000 2.916511 7.350616 3.510389 3.557383 4.752798 2.553451 4.709071 3.972604 1.418979 3.615569 6.093972 4.763784 5.257288 5.988336 5.899027 6.150630 7.115463 7.074055 2.448735 0.000000 2.850301 4.877698 6.973909 5.084512 6.323500 5.632884 7.356565 3.871952 5.502708 2.515005 6.881141 1.416831 4.303960 8.677756 2.455771 3.825149 8.260578 9.061286 6.360513 5.099780 0.000000 4.857998 2.878634 8.032652 5.826424 6.781201 6.781968 8.073023 4.361006 6.967059 3.833139 6.919522 2.457519 3.835737 9.279316 1.414720 2.522890 8.273259 9.347242 7.544508 7.076322 2.831762 0.000000 4.256574 5.113605 8.314773 6.344749 7.537962 6.965189 8.646683 5.026757 6.809101 3.812485 7.969758 2.449603 5.171029 9.953176 2.829417 4.325561 9.353882 10.252847 7.550167 6.419398 1.409927 2.450404 0.000000 5.086320 4.288023 8.780655 6.656948 7.734956 7.460903 8.961458 5.223860 7.450968 4.327595 7.986589 2.832194 4.983478 10.221643 2.447341 3.817531 9.359673 10.380851 8.078449 7.298504 2.450323 1.410478 1.418061 0.000000 5.271739 8.054347 4.438170 4.914527 5.972721 3.808752 5.716885 5.351454 2.463412 5.444160 7.336129 6.327963 6.241030 6.870879 7.089849 7.094217 8.255913 8.056884 1.412210 2.830286 6.794852 8.154676 7.890827 8.512268 0.000000 3.980373 8.272108 4.704891 4.878489 6.102212 3.838917 5.991305 5.158468 2.455117 4.656540 7.458161 5.551965 6.356400 7.232936 6.698768 7.099383 8.477729 8.383531 2.820055 1.412430 5.637291 7.728251 6.822533 7.781466 2.444931 0.000000 5.050570 8.596877 5.087948 5.441053 6.622111 4.333798 6.420811 5.752062 2.844662 5.476922 8.003121 6.286548 6.790906 7.621164 7.255213 7.529897 8.985362 8.821718 2.447837 2.453788 6.470271 8.243836 7.554558 8.375673 1.414131 1.414011 0.000000 5.068712 7.970986 1.019103 3.253624 3.264529 2.135942 2.162008 4.641182 2.690155 5.363573 4.545457 6.806935 5.631111 2.922259 7.514229 7.027748 4.933367 4.285486 3.121551 3.617556 7.696117 8.906483 9.054143 9.594277 4.252051 4.621790 4.890881 0.000000 4.962505 4.324248 4.468458 2.996842 2.192930 4.289121 3.458851 3.122541 5.662191 4.312403 1.094790 5.118871 2.840181 3.977206 4.954223 3.890435 2.175957 3.459863 6.454831 6.493310 6.423451 6.156527 7.386909 7.272333 7.809338 7.840905 8.424544 5.452080 0.000000 4.557762 2.595168 4.624460 2.718254 2.905561 3.948760 4.174507 2.157977 4.905833 3.497498 2.879304 3.980554 1.095508 5.132604 3.503804 2.175789 4.108420 5.079730 5.348011 5.857268 5.396794 4.689519 6.225856 5.932445 6.561568 6.983263 7.294479 5.585308 2.430062 0.000000 6.904071 8.702939 2.895266 4.527587 3.495335 4.224966 2.194195 5.943381 5.345107 7.004471 3.978118 8.413255 6.551702 1.095536 8.845232 8.013148 3.464656 2.186475 5.773600 6.302758 9.500754 10.247315 10.812813 11.149350 7.007354 7.444089 7.758791 2.880478 5.072645 6.131910 0.000000 7.068230 6.560793 5.261583 4.796951 3.430307 5.716945 3.885110 5.418210 7.200500 6.637290 2.169385 7.580208 5.242300 3.449521 7.449547 6.321232 1.095339 2.180414 7.887396 8.134241 8.850514 8.621850 9.854207 9.752268 9.298099 9.506742 10.031507 6.024564 2.499276 4.591735 4.357281 0.000000 7.839040 8.435944 4.694864 5.361951 3.931046 5.700593 3.407187 6.482927 7.087808 7.692537 3.452990 8.918553 6.685628 2.170429 9.057348 8.011417 2.183549 1.095437 7.628992 8.069304 10.130612 10.367711 11.313035 11.420320 8.984399 9.357530 9.771471 5.080408 4.351233 6.059065 2.514611 2.498685 0.000000 5.148681 6.907065 3.061177 3.613267 4.354765 2.693313 4.077317 4.316036 2.181966 5.002287 5.628326 6.048188 4.988480 5.159089 6.527049 6.087972 6.438361 6.241400 1.096413 3.441303 6.928489 7.743109 8.075407 8.438613 2.177766 3.916420 3.441080 3.093011 6.180638 4.997336 5.395208 7.452257 7.149876 0.000000 2.300265 7.343974 3.705693 3.525018 4.662568 2.771373 4.727655 3.873345 2.170799 3.297722 5.905007 4.490906 5.236410 5.976023 5.741275 6.093161 6.930861 6.964623 3.435864 1.092448 4.733862 6.916974 6.102548 7.069909 3.922673 2.182643 3.446638 3.929303 6.248695 5.921798 6.353073 7.904801 7.955773 4.339418 0.000000 2.510915 5.826346 6.816044 5.173074 6.451792 5.500406 7.332058 4.187755 5.227135 2.693896 7.145940 2.163800 4.909076 8.657997 3.438088 4.689494 8.484997 9.157977 6.180956 4.566416 1.094539 3.926035 2.189965 3.451859 6.517637 5.017851 5.999158 7.444012 6.819790 5.994820 9.400302 9.147943 10.221785 6.889214 4.088650 0.000000 5.806176 2.534958 8.633063 6.406641 7.223925 7.447470 8.559502 4.962452 7.720835 4.696838 7.206724 3.437294 4.158617 9.695807 2.159181 2.702610 8.502328 9.649120 8.202920 7.965488 3.926177 1.094774 3.454431 2.194215 8.855004 8.640020 9.064286 9.535794 6.364263 4.819738 10.695154 8.748151 10.630045 8.278596 7.858438 5.020216 0.000000 4.919498 6.187621 9.123416 7.254560 8.478965 7.768769 9.531353 6.000434 7.491179 4.688595 8.954454 3.441942 6.237589 10.847421 3.924657 5.420802 10.328901 11.192813 8.235445 6.930113 2.175034 3.441376 1.095245 2.181711 8.440286 7.178502 7.944782 9.808184 8.396977 7.302123 11.672276 10.841776 12.252293 8.848178 6.575475 2.528255 4.362288 0.000000 6.158602 4.954305 9.866134 7.734171 8.787591 8.545030 10.033066 6.291585 8.504476 5.422928 8.981059 3.927567 5.961293 11.280901 3.440089 4.696980 10.338272 11.399895 9.079846 8.329498 3.441269 2.175981 2.181827 1.095378 9.449322 8.736616 9.288818 10.678825 8.218078 6.856127 12.220106 10.677406 12.427358 9.429370 8.111716 4.358673 2.535052 2.510759 0.000000 6.286333 8.557608 5.180361 5.731782 6.707034 4.676760 6.404531 6.151934 3.453335 6.347538 8.031370 7.139990 6.894584 7.474808 7.774835 7.704047 8.898038 8.655681 2.175531 3.925893 7.629071 8.776869 8.638643 9.169068 1.095636 3.440096 2.181293 4.930927 8.513612 7.116158 7.551218 9.925846 9.540056 2.504263 5.018247 7.422890 9.400004 9.189109 10.058187 0.000000 4.279135 8.925686 5.582651 5.679458 6.913006 4.721522 6.836144 5.856003 3.443616 5.118632 8.231072 5.887737 7.084657 8.058737 7.138464 7.718722 9.262919 9.190928 3.915579 2.171879 5.717873 8.069092 6.839536 7.938552 3.439168 1.095538 2.179731 5.488693 8.568270 7.801788 8.259313 10.273017 10.157634 5.011946 2.508987 4.939749 9.044729 7.035682 8.846418 4.348089 0.000000 5.956765 9.453233 6.151093 6.524209 7.716178 5.429453 7.497171 6.766617 3.940461 6.400143 9.094701 7.078128 7.766598 8.671536 8.045300 8.410667 10.077111 9.892974 3.441411 3.446316 7.113306 8.927942 8.090572 8.946944 2.180864 2.181743 1.095805 5.889259 9.501034 8.290841 8.759472 11.124082 10.828269 4.347005 4.352919 6.603273 9.752530 8.370903 9.793267 2.514978 2.514212 0.000000 0.2344239 0.1579388 0.1059084 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= 289 289 290 290 290 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 18528 NPrTT= 96753 LenC2= 15723 LenP2D= 49272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.42D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 289 289 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.88682255216 -1127.01227569667 -0.125453144517 -1127.12135853958 -0.109082842908 -1125.22153005528 1.899828484297 -1126.94913153253 -1.727601477242 -1127.09490920742 -0.145777674893 -1127.25012313453 -0.155213927112 -1127.27120263887 -0.021079504343 -1127.27213971506 -0.000937076184 -1127.27301338655 -0.000873671492 -1127.27305125410 -0.000037867550 -1127.27306550283 -0.000014248730 -1127.27306593074 -0.000000427908 -1127.27308534110 -0.000019410365 -1127.27307803795 0.000007303148 -1127.27308580982 -0.000007771865 -1127.27308613644 -0.000000326626 -1127.27308614132 -0.000000004879 -1127.27308614159 -0.000000000263 -1127.27308614175 -0.000000000161 -1127.27308614171 0.000000000040 -1127.27308614 21 1.122934095386e+03 -7.071391098657e+03 2.597621154977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49510545e-01 1.39198456e+00 4.33046068e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 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 -0.031175868 0.021075584 0.069730708 0.028533080 -0.045039134 -0.067167947 0.017416091 -0.022715122 -0.005629770 -0.007247376 -0.005417160 0.001013480 -0.006254912 0.009205813 -0.000937211 -0.010862276 -0.000036409 0.005319269 -0.001290260 0.006604058 0.000119111 -0.008263938 0.019319772 0.023268822 -0.001614230 -0.007541936 -0.001007486 0.033819264 -0.022460163 -0.069021015 0.013097654 0.003416284 -0.000268532 -0.009455786 0.000484455 0.001459869 0.015265838 -0.017527781 -0.024720397 0.002894131 0.017142577 0.002854727 -0.006050872 -0.003318416 -0.006728526 -0.028716470 0.040903650 0.062085105 -0.010407142 -0.011371770 -0.000547754 -0.003582029 -0.017193250 -0.002532304 -0.003570196 0.000097414 -0.005902611 0.001243463 -0.003310010 0.011949693 0.001816375 0.005819823 0.011096702 0.009883853 -0.004356511 -0.007055639 0.001012853 0.006752486 0.011691524 0.010022062 -0.004121718 -0.007860376 -0.000664721 0.007481034 -0.008251958 0.003751820 0.003008439 0.008728819 0.003826733 0.010468953 0.000636757 -0.008493048 0.011042677 0.002099556 0.003579445 -0.003434576 -0.000822635 -0.001253708 0.000109945 0.000165747 -0.007099620 0.002483642 0.000892971 0.000367701 -0.004577083 -0.000693959 -0.003860290 -0.001923616 -0.000118291 -0.001580861 -0.001884558 -0.003539211 -0.001159243 0.001173886 -0.001937911 -0.001489726 -0.000120559 0.000048820 -0.001447333 -0.000541108 -0.000716690 0.002348424 0.001444605 0.002187918 0.003470370 0.000064899 -0.000333253 -0.000138266 0.003009875 -0.003582476 0.001678427 0.001346557 0.003764215 0.001650587 0.004434454 0.000262141 0.069730708 0.016123232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.26113575288 -1127.29130348720 -0.030167734323 -1127.28751801575 0.003785471452 -1127.29150017155 -0.003982155804 -1127.29168406908 -0.000183897524 -1127.29176087321 -0.000076804135 -1127.29176500293 -0.000004129718 -1127.29169703110 0.000067971835 -1127.29171074070 -0.000013709605 -1127.29170954168 0.000001199021 -1127.29171089157 -0.000001349890 -1127.29171090601 -0.000000014438 -1127.29171090659 -0.000000000579 -1127.29171090668 -0.000000000090 -1127.29171090681 -0.000000000132 -1127.29171090686 -0.000000000045 -1127.29171091 16 1.121634672841e+03 -7.005247711460e+03 2.565308397501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767132 -18.753997 -14.057426 -10.001465 -9.988465 -9.961705 -9.948513 -9.946428 -9.933268 -9.931523 -9.931161 -9.926614 -9.925945 -9.923224 -9.921761 -9.921200 -9.920703 -9.918700 -9.916745 -9.916692 -9.916377 -9.915463 -9.913674 -9.911154 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0.959203 0.962592 0.979971 0.991514 0.995793 1.018800 1.033209 1.043635 1.050606 1.056237 1.081330 1.101885 1.106663 1.124206 1.128986 1.141416 1.156666 1.161354 1.169695 1.183603 1.208954 1.217982 1.225512 1.227154 1.249181 1.266057 1.310038 1.321044 1.349299 1.403250 1.461346 1.465470 1.495180 1.504412 1.673767 1.744423 22.243065 22.392393 22.407831 22.472895 22.512462 22.545610 22.553825 22.564823 22.572148 22.573720 22.589663 22.615078 22.645525 22.662759 22.669068 22.676675 22.679763 22.684118 22.704632 22.746548 22.763166 22.772279 22.779705 22.797035 31.501976 41.542475 41.571134 29.116415 29.117330 22.044270 15.953942 15.954660 15.954619 15.953370 15.952799 15.951901 15.952048 15.953833 15.955514 15.955650 15.953994 15.952091 15.953943 15.952788 15.954452 15.955828 15.952392 15.956105 15.955124 15.955600 15.954194 15.956443 15.954613 15.956121 2.607512 2.603110 1.816851 1.562374 1.494367 1.581689 1.561832 1.625717 1.600115 1.683959 1.659797 1.611548 1.680974 1.700567 1.818529 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1.679956 1.702201 1.699295 1.941005 1.534911 1.737978 1.727953 2.256064 1.701713 1.833220 1.520532 1.896078 1.534520 1.621246 1.554313 1.899232 1.752906 1.864972 1.870678 1.911388 1.787344 1.924249 1.820811 1.928314 2.049921 1.987741 2.127899 2.170098 2.186742 1.711329 2.217529 1.950462 1.962466 2.087784 1.886997 2.537876 2.305016 1.791227 2.301962 1.812169 1.917988 2.461866 2.023749 1.911792 2.361243 1.951334 2.394150 2.250977 2.623424 2.032833 1.807886 2.845948 3.224688 3.096195 2.174273 2.188660 2.285284 2.015432 2.324771 2.304160 2.607899 2.587942 2.366809 2.866894 2.458984 2.500743 2.483011 2.519255 2.452739 2.180055 2.916174 2.378058 2.577019 2.470212 2.544808 2.537473 2.682171 2.884012 2.915911 2.818192 2.904588 2.726116 2.718085 2.832979 2.862997 2.886662 2.884686 2.945817 2.873457 2.817994 2.900456 2.875804 2.930189 2.797178 2.863381 2.817438 2.853462 2.766946 2.840412 2.784256 2.789637 2.820153 2.644995 2.888695 2.879852 2.851978 2.887076 2.896990 3.039974 2.821997 2.810164 2.812461 2.813178 2.896044 2.967057 2.895244 3.236675 3.532942 5.163783 5.262055 57.414019 57.407789 57.407153 57.412353 57.412717 57.406800 57.410994 57.402618 57.406772 57.408511 57.407463 57.405637 57.398726 57.402640 57.396254 57.397123 57.396925 57.396538 57.398152 57.395525 57.387330 57.383326 57.382436 57.382161 80.072096 105.844727 105.840645 1.121634672841D+03 PT10646S 2018-03-15T11:52:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C 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 -0.151930 -0.164930 -0.451979 0.142244 0.145597 0.100522 0.188322 0.344403 0.258815 -0.154929 -0.387259 0.252055 -0.582674 -0.372169 0.217121 -0.024442 -0.262052 -0.214620 -0.407345 -0.363981 -0.385913 -0.372246 -0.236062 -0.230554 -0.230853 -0.251187 -0.241147 0.311999 0.250323 0.286289 0.237769 0.227495 0.226830 0.255404 0.292120 0.278347 0.282964 0.240591 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0.12819 0.13314 0.13420 0.13701 0.14573 0.15540 0.16283 0.16947 0.17323 0.17928 0.18231 0.18690 0.19625 0.19916 0.20199 0.20648 0.20821 0.21679 0.21797 0.22469 0.23163 0.23612 0.25356 0.25916 0.26224 0.26470 0.26798 0.26984 0.27263 0.27640 0.28474 0.28724 0.29159 0.30006 0.30550 0.30805 0.31192 0.31454 0.32255 0.33042 0.33563 0.33819 0.34147 0.34438 0.34768 0.34969 0.35186 0.35765 0.35983 0.36116 0.36446 0.36891 0.37180 0.37790 0.37884 0.38040 0.38636 0.39254 0.39407 0.40099 0.40128 0.40387 0.40708 0.41148 0.41468 0.42204 0.42552 0.42809 0.43331 0.43820 0.44666 0.45323 0.46169 0.47013 0.47469 0.48238 0.49048 0.49476 0.50419 0.51040 0.51968 0.52949 0.53486 0.53875 0.54318 0.56395 0.57229 0.58101 0.58705 0.59305 0.59807 0.60489 0.61437 0.61685 0.62287 0.63207 0.63756 0.64385 0.65276 0.65559 0.66767 0.68412 0.69240 0.70319 0.71041 0.71970 0.73168 0.74305 0.77068 0.78742 0.81135 0.82332 0.82557 0.83845 0.84423 0.85902 0.86668 0.88066 0.90533 0.90886 0.91931 0.92404 0.92994 0.93978 0.95625 0.95920 0.96259 0.97997 0.99151 0.99579 1.01880 1.03321 1.04364 1.05061 1.05624 1.08133 1.10189 1.10666 1.12421 1.12899 1.14142 1.15667 1.16135 1.16970 1.18360 1.20895 1.21798 1.22551 1.22715 1.24918 1.26606 1.31004 1.32104 1.34930 1.40325 1.46135 1.46547 1.49518 1.50441 1.67377 1.74442 22.24307 22.39239 22.40783 22.47289 22.51246 22.54561 22.55382 22.56482 22.57215 22.57372 22.58966 22.61508 22.64553 22.66276 22.66907 22.67668 22.67976 22.68412 22.70463 22.74655 22.76317 22.77228 22.77970 22.79704 31.50198 41.54248 41.57113 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 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0.000001896 0.000000743 -0.000002830 0.000002746 0.000006127 -0.000009438 0.000002788 0.000000625 -0.000000763 0.000000250 -0.000013707 -0.000005432 -0.000005140 -0.000008410 334.26229999999975 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271809 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18581.inp" -scrdir="/scratch/" chk=000271809-Freq.chk nprocshared=4 mem=3GB #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 000271809 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 16 16 14 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000042 0.119870 0.026678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.230587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2191.0129152206 300 708 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474889 0.000000 4.394121 7.020118 0.000000 2.905054 4.875642 2.279975 0.000000 4.138893 5.351792 2.275790 1.463376 0.000000 3.174381 6.077396 1.400581 1.416472 2.312785 0.000000 4.881432 6.696646 1.399502 2.337448 1.435364 2.304998 0.000000 2.421179 3.669698 3.709377 1.465686 2.595283 2.593206 3.750747 0.000000 3.280266 6.700573 2.471264 2.674565 3.786647 1.491199 3.684455 3.358267 0.000000 1.271201 4.215498 4.551432 2.576066 3.834633 3.267079 4.846208 1.508265 3.559772 0.000000 5.015973 5.150333 3.610631 2.651949 1.419609 3.717845 2.455605 3.289147 5.177106 4.551532 0.000000 2.407411 3.696347 5.992351 3.921993 5.101952 4.683190 6.232409 2.578329 4.813349 1.495658 5.598852 0.000000 3.638274 2.392195 4.667918 2.484141 3.126877 3.723078 4.439018 1.385139 4.516435 2.488416 3.336244 2.887534 0.000000 6.191317 7.680994 2.549983 3.691760 2.499575 3.684905 1.410416 5.041037 4.991603 6.173029 2.882620 7.534536 5.567169 0.000000 3.685316 2.423997 6.627333 4.412554 5.391945 5.396495 6.665756 2.946965 5.688513 2.539566 5.625472 1.423387 2.536732 7.889251 0.000000 4.198834 1.278677 6.083989 3.863148 4.565857 5.029862 5.901513 2.523651 5.601483 2.937335 4.609816 2.527336 1.469859 7.014386 1.496149 0.000000 6.278036 6.348178 4.167466 3.864842 2.436435 4.675515 2.789927 4.677060 6.159161 5.920984 1.408964 6.997692 4.700837 2.467571 7.008149 5.939306 0.000000 6.780395 7.506836 3.762465 4.268248 2.835818 4.665099 2.408072 5.395475 6.085294 6.609950 2.470052 7.846838 5.650467 1.410041 8.016498 7.007481 1.425220 0.000000 4.524399 7.107741 3.136185 3.604631 4.582515 2.502084 4.349148 4.221051 1.423415 4.588017 5.942292 5.652996 5.118715 5.539947 6.343696 6.147704 6.847072 6.679476 0.000000 2.916512 7.350616 3.510390 3.557384 4.752799 2.553452 4.709071 3.972605 1.418979 3.615569 6.093972 4.763784 5.257288 5.988336 5.899028 6.150630 7.115463 7.074055 2.448735 0.000000 2.850301 4.877698 6.973909 5.084512 6.323500 5.632883 7.356565 3.871952 5.502707 2.515006 6.881141 1.416831 4.303960 8.677756 2.455772 3.825149 8.260577 9.061285 6.360512 5.099780 0.000000 4.857998 2.878634 8.032653 5.826424 6.781201 6.781968 8.073024 4.361006 6.967059 3.833140 6.919522 2.457519 3.835738 9.279316 1.414720 2.522890 8.273259 9.347242 7.544508 7.076322 2.831762 0.000000 4.256574 5.113606 8.314774 6.344749 7.537962 6.965190 8.646684 5.026757 6.809101 3.812485 7.969758 2.449604 5.171029 9.953176 2.829417 4.325561 9.353882 10.252847 7.550168 6.419398 1.409928 2.450403 0.000000 5.086320 4.288024 8.780655 6.656949 7.734956 7.460903 8.961458 5.223861 7.450968 4.327595 7.986589 2.832195 4.983478 10.221643 2.447342 3.817531 9.359674 10.380852 8.078450 7.298504 2.450324 1.410478 1.418061 0.000000 5.271739 8.054348 4.438170 4.914527 5.972722 3.808752 5.716885 5.351454 2.463412 5.444160 7.336130 6.327964 6.241030 6.870878 7.089850 7.094217 8.255913 8.056883 1.412209 2.830285 6.794852 8.154677 7.890827 8.512269 0.000000 3.980373 8.272108 4.704890 4.878488 6.102212 3.838917 5.991305 5.158467 2.455116 4.656540 7.458160 5.551965 6.356399 7.232936 6.698768 7.099383 8.477728 8.383529 2.820054 1.412429 5.637291 7.728251 6.822533 7.781466 2.444930 0.000000 5.050570 8.596877 5.087949 5.441053 6.622112 4.333799 6.420812 5.752062 2.844662 5.476922 8.003121 6.286548 6.790906 7.621165 7.255214 7.529897 8.985362 8.821718 2.447837 2.453788 6.470270 8.243836 7.554558 8.375673 1.414131 1.414011 0.000000 5.068713 7.970986 1.019103 3.253624 3.264530 2.135943 2.162008 4.641182 2.690155 5.363573 4.545457 6.806935 5.631111 2.922259 7.514229 7.027749 4.933367 4.285485 3.121552 3.617557 7.696117 8.906483 9.054143 9.594278 4.252051 4.621790 4.890881 0.000000 4.962506 4.324247 4.468458 2.996842 2.192929 4.289121 3.458852 3.122541 5.662191 4.312402 1.094790 5.118871 2.840181 3.977206 4.954222 3.890435 2.175957 3.459863 6.454832 6.493311 6.423451 6.156527 7.386909 7.272334 7.809338 7.840905 8.424545 5.452080 0.000000 4.557763 2.595168 4.624460 2.718255 2.905560 3.948760 4.174507 2.157977 4.905833 3.497498 2.879304 3.980554 1.095508 5.132603 3.503804 2.175790 4.108420 5.079730 5.348012 5.857268 5.396794 4.689520 6.225857 5.932446 6.561569 6.983263 7.294480 5.585309 2.430061 0.000000 6.904072 8.702938 2.895266 4.527587 3.495335 4.224966 2.194195 5.943381 5.345107 7.004470 3.978118 8.413255 6.551701 1.095536 8.845232 8.013148 3.464655 2.186475 5.773601 6.302759 9.500753 10.247315 10.812813 11.149350 7.007354 7.444088 7.758792 2.880478 5.072645 6.131909 0.000000 7.068230 6.560792 5.261583 4.796951 3.430307 5.716944 3.885109 5.418210 7.200500 6.637290 2.169385 7.580207 5.242300 3.449521 7.449547 6.321232 1.095339 2.180414 7.887397 8.134242 8.850514 8.621850 9.854207 9.752268 9.298099 9.506742 10.031508 6.024565 2.499276 4.591735 4.357281 0.000000 7.839040 8.435944 4.694863 5.361950 3.931046 5.700593 3.407186 6.482927 7.087807 7.692537 3.452990 8.918552 6.685628 2.170428 9.057348 8.011418 2.183549 1.095437 7.628992 8.069304 10.130612 10.367712 11.313035 11.420320 8.984399 9.357530 9.771471 5.080408 4.351233 6.059065 2.514610 2.498686 0.000000 5.148682 6.907065 3.061177 3.613267 4.354765 2.693313 4.077317 4.316036 2.181967 5.002287 5.628326 6.048189 4.988479 5.159088 6.527049 6.087972 6.438360 6.241399 1.096414 3.441303 6.928489 7.743109 8.075408 8.438614 2.177767 3.916420 3.441081 3.093011 6.180638 4.997336 5.395208 7.452257 7.149875 0.000000 2.300266 7.343974 3.705694 3.525018 4.662569 2.771374 4.727656 3.873345 2.170799 3.297722 5.905007 4.490905 5.236410 5.976024 5.741275 6.093161 6.930861 6.964623 3.435864 1.092448 4.733862 6.916974 6.102548 7.069909 3.922673 2.182643 3.446638 3.929303 6.248696 5.921799 6.353073 7.904801 7.955772 4.339418 0.000000 2.510915 5.826346 6.816045 5.173074 6.451792 5.500406 7.332058 4.187755 5.227135 2.693896 7.145940 2.163799 4.909075 8.657997 3.438088 4.689494 8.484996 9.157976 6.180956 4.566416 1.094538 3.926034 2.189964 3.451859 6.517638 5.017851 5.999158 7.444013 6.819790 5.994820 9.400302 9.147943 10.221785 6.889214 4.088650 0.000000 5.806176 2.534958 8.633063 6.406641 7.223924 7.447470 8.559502 4.962452 7.720834 4.696838 7.206725 3.437294 4.158617 9.695807 2.159181 2.702610 8.502328 9.649120 8.202920 7.965487 3.926178 1.094774 3.454431 2.194215 8.855004 8.640020 9.064285 9.535794 6.364263 4.819739 10.695154 8.748151 10.630045 8.278596 7.858438 5.020215 0.000000 4.919498 6.187621 9.123416 7.254561 8.478965 7.768769 9.531353 6.000435 7.491179 4.688595 8.954454 3.441942 6.237589 10.847421 3.924657 5.420802 10.328900 11.192813 8.235445 6.930113 2.175034 3.441375 1.095245 2.181710 8.440287 7.178502 7.944781 9.808184 8.396977 7.302124 11.672276 10.841776 12.252293 8.848178 6.575475 2.528255 4.362288 0.000000 6.158602 4.954305 9.866134 7.734171 8.787590 8.545030 10.033066 6.291585 8.504475 5.422928 8.981059 3.927568 5.961294 11.280901 3.440089 4.696980 10.338272 11.399895 9.079847 8.329498 3.441270 2.175980 2.181828 1.095378 9.449322 8.736616 9.288818 10.678826 8.218077 6.856127 12.220106 10.677405 12.427358 9.429370 8.111716 4.358673 2.535052 2.510759 0.000000 6.286333 8.557608 5.180361 5.731782 6.707034 4.676760 6.404531 6.151933 3.453335 6.347538 8.031370 7.139990 6.894583 7.474808 7.774835 7.704047 8.898037 8.655680 2.175531 3.925892 7.629071 8.776869 8.638644 9.169069 1.095636 3.440095 2.181294 4.930927 8.513612 7.116158 7.551218 9.925846 9.540056 2.504263 5.018247 7.422890 9.400004 9.189109 10.058187 0.000000 4.279135 8.925686 5.582652 5.679458 6.913007 4.721523 6.836144 5.856002 3.443617 5.118632 8.231073 5.887737 7.084657 8.058737 7.138464 7.718722 9.262918 9.190928 3.915579 2.171879 5.717872 8.069092 6.839535 7.938552 3.439167 1.095538 2.179731 5.488694 8.568270 7.801789 8.259314 10.273017 10.157634 5.011947 2.508987 4.939749 9.044729 7.035682 8.846418 4.348089 0.000000 5.956765 9.453233 6.151093 6.524209 7.716178 5.429454 7.497171 6.766616 3.940461 6.400143 9.094702 7.078128 7.766598 8.671536 8.045300 8.410667 10.077111 9.892973 3.441411 3.446316 7.113306 8.927942 8.090572 8.946944 2.180864 2.181743 1.095805 5.889260 9.501034 8.290841 8.759472 11.124082 10.828269 4.347006 4.352918 6.603273 9.752530 8.370903 9.793267 2.514979 2.514211 0.000000 C24H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,24,23,17,18,19,20,22,21,11,14,13,9,15,12,5,8,7,16,4,6,10,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:42O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s1s8;s5;s10;s8;s7;s12;s2s13s15;s11;s14s17;s9;s9;s12;s15;s21;s22s23;s19;s20;s25s26;s3;s11;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2344239 0.1579388 0.1059084 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= 18528 NPrTT= 96753 LenC2= 15723 LenP2D= 49272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.42D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 289 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1126.92033284529 -1126.97749472006 -0.057161874771 -1126.61318912067 0.364305599383 -1127.01226741538 -0.399078294704 -1127.19140056509 -0.179133149714 -1127.18188132124 0.009519243849 -1127.26580283566 -0.083921514416 -1127.28982687859 -0.024024042932 -1127.29136933933 -0.001542460736 -1127.29159789175 -0.000228552422 -1127.29161115909 -0.000013267344 -1127.29161390534 -0.000002746249 -1127.29167507501 -0.000061169669 -1127.29169316409 -0.000018089076 -1127.29166933684 0.000023827244 -1127.29169345444 -0.000024117597 -1127.29169494391 -0.000001489469 -1127.29169495547 -0.000000011556 -1127.29169495591 -0.000000000445 -1127.29169495601 -0.000000000099 -1127.29169495596 0.000000000048 -1127.29169496 21 1.121634771154e+03 -7.005247931381e+03 2.565308550051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 402653184 MDV= 402467399 LenX= 402467399 LenY= 402376958 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.86D+03 3.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 3.62D+02 3.44D+00. 126 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.36D+00 7.83D-02. 126 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.02D-03 3.39D-03. 109 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.97D-07 4.73D-05. 24 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.84D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 8.55D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 640 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.429 -14.962 325.937 -8.837 -27.090 177.499 805.778 77.337 738.278 -89.073 -182.659 440.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8857.200S 2018-03-15T12:29:59.000+01:00 -18.76714 -18.75400 -14.05742 -10.00146 -9.98846 -9.96170 -9.94852 -9.94642 -9.93326 -9.93152 -9.93115 -9.92661 -9.92594 -9.92323 -9.92175 -9.92120 -9.92070 -9.91870 -9.91674 -9.91670 -9.91638 -9.91546 -9.91368 -9.91116 -9.90950 -9.90881 -9.90497 -0.95995 -0.94276 -0.91515 -0.80218 -0.78888 -0.77512 -0.76475 -0.72706 -0.70602 -0.69862 -0.69310 -0.68312 -0.67386 -0.65507 -0.62704 -0.59294 -0.58416 -0.57574 -0.55572 -0.55271 -0.53340 -0.53180 -0.51426 -0.49618 -0.47713 -0.47084 -0.46580 -0.44444 -0.43260 -0.42865 -0.41875 -0.41647 -0.40531 -0.40248 -0.39535 -0.39396 -0.39075 -0.38733 -0.38288 -0.37908 -0.37734 -0.36772 -0.36316 -0.35647 -0.35190 -0.33500 -0.32915 -0.32767 -0.32336 -0.31550 -0.31422 -0.31035 -0.30675 -0.30002 -0.27433 -0.24894 -0.24312 -0.24224 -0.23710 -0.23439 -0.21903 -0.20938 -0.20550 -0.18946 -0.14272 -0.07796 -0.06285 -0.05460 -0.04668 -0.04560 -0.01953 -0.00903 0.01178 0.04190 0.05250 0.08314 0.08693 0.09722 0.10185 0.10980 0.11866 0.12142 0.12318 0.12487 0.12673 0.12820 0.13314 0.13420 0.13701 0.14573 0.15541 0.16284 0.16948 0.17324 0.17930 0.18232 0.18689 0.19626 0.19917 0.20200 0.20644 0.20820 0.21680 0.21796 0.22471 0.23164 0.23610 0.25357 0.25919 0.26224 0.26471 0.26798 0.26983 0.27264 0.27643 0.28476 0.28725 0.29161 0.30006 0.30551 0.30804 0.31192 0.31454 0.32255 0.33042 0.33563 0.33817 0.34150 0.34438 0.34769 0.34968 0.35187 0.35765 0.35983 0.36118 0.36446 0.36892 0.37181 0.37790 0.37887 0.38041 0.38634 0.39255 0.39409 0.40099 0.40129 0.40388 0.40707 0.41148 0.41468 0.42205 0.42553 0.42809 0.43334 0.43821 0.44667 0.45323 0.46169 0.47017 0.47472 0.48239 0.49050 0.49478 0.50421 0.51041 0.51969 0.52950 0.53487 0.53879 0.54318 0.56396 0.57231 0.58100 0.58706 0.59305 0.59808 0.60492 0.61436 0.61685 0.62287 0.63206 0.63759 0.64387 0.65277 0.65559 0.66762 0.68411 0.69240 0.70322 0.71042 0.71971 0.73169 0.74307 0.77070 0.78744 0.81135 0.82332 0.82558 0.83846 0.84423 0.85902 0.86673 0.88067 0.90534 0.90886 0.91934 0.92405 0.92994 0.93976 0.95625 0.95925 0.96259 0.97997 0.99152 0.99578 1.01888 1.03320 1.04367 1.05061 1.05624 1.08133 1.10189 1.10670 1.12424 1.12899 1.14145 1.15663 1.16133 1.16967 1.18356 1.20897 1.21793 1.22548 1.22718 1.24919 1.26607 1.31008 1.32105 1.34929 1.40326 1.46136 1.46547 1.49518 1.50441 1.67377 1.74442 22.24307 22.39239 22.40783 22.47290 22.51246 22.54561 22.55383 22.56482 22.57215 22.57372 22.58966 22.61508 22.64553 22.66276 22.66907 22.67668 22.67976 22.68412 22.70463 22.74655 22.76317 22.77228 22.77971 22.79703 31.50198 41.54247 41.57113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C 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 -0.199020 -0.214842 -0.454439 0.163132 0.121164 0.114990 0.202182 0.334574 0.251783 -0.160735 -0.373766 0.254583 -0.576613 -0.367333 0.245254 -0.024437 -0.262387 -0.213571 -0.398274 -0.347829 -0.380181 -0.367716 -0.233125 -0.227990 -0.227250 -0.245976 -0.236233 0.321960 0.253088 0.286855 0.233779 0.226401 0.225875 0.250174 0.286371 0.281903 0.286547 0.237671 0.238294 0.230467 0.232380 0.232291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.199020 -0.214842 -0.132479 0.163132 0.121164 0.114990 0.202182 0.334574 0.251783 -0.160735 -0.120679 0.254583 -0.289758 -0.133554 0.245254 -0.024437 -0.035987 0.012304 -0.148100 -0.061459 -0.098278 -0.081169 0.004546 0.010304 0.003216 -0.013596 -0.003942 0.00000 6.93212666e-01 1.47964175e+00 -1.83518167e-01 4.08428682e+02 -1.49616637e+01 3.25937149e+02 -8.83719890e+00 -2.70903131e+01 1.77499213e+02 -25.7064 -7.1645 -2.0609 -0.0009 -0.0001 0.0004 5.2645 27.2647 31.2773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.6842 27.2268 31.2649 58.4787 63.5415 79.1980 105.9059 132.7047 165.3532 168.6054 193.0987 204.5085 220.8885 262.1403 280.0449 289.5792 316.9548 356.6346 375.5643 402.4097 407.9711 429.2439 450.1190 454.4672 468.5657 473.4735 507.2330 558.7369 573.5141 578.8759 586.7368 590.7362 612.6928 633.6821 655.8119 667.6531 671.7281 695.6746 705.7889 706.9422 728.1446 754.3369 763.2773 772.6097 788.4399 798.9191 806.5817 828.3858 837.9855 855.5323 856.2724 898.3222 916.0842 931.3488 933.3061 942.5369 978.2121 979.6666 988.4457 992.6526 994.9360 999.8341 1011.9561 1015.4858 1024.5095 1034.2410 1074.9794 1080.1419 1087.2560 1114.9465 1123.8937 1166.6725 1170.7790 1173.5450 1191.6430 1194.1709 1225.9804 1247.2128 1253.2390 1258.7593 1295.8406 1303.3692 1308.5078 1319.1955 1346.9864 1369.3804 1397.7722 1410.9980 1425.4120 1432.3380 1441.1911 1451.6905 1468.0048 1474.2100 1479.6532 1515.5918 1538.2709 1551.4086 1573.3398 1580.5916 1586.4732 1603.4106 1608.9978 1614.0288 1627.7615 3124.5714 3129.3337 3133.1903 3134.9854 3138.7725 3146.3413 3149.0620 3149.8193 3153.3452 3161.0494 3162.2990 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