Gaussian 09 GINC-KIMIK2022 CBGUSER 000278266 EM64L-G09RevD.01 25-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 342.23969999999974 0 1 AuxInfo=1/0/N:27,25,26,19,20,23,24,15,17,14,16,6,12,18,22,7,8,10,9,13,11,21,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:44OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s5s7;s1;s8s11;s2s11;s8;s7;s13s14;s10;s1s2;s15;s17s19;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s6;s12;s14;s15;s16;s17;s5;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27995.inp" -scrdir="/scratch/" chk=000278266.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 000278266 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R47 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 18 13 18 9 21 10 21 35 7 9 28 29 10 15 9 12 14 17 12 13 30 16 16 31 19 32 33 20 34 36 37 20 38 39 22 23 24 25 40 26 41 27 42 27 43 44 1.3874 1.4653 1.3857 1.4689 1.2062 1.2138 1.4323 1.4119 1.0251 1.5028 1.5211 1.1077 1.115 1.4181 1.4027 1.5031 1.4192 1.3921 1.4075 1.3742 1.431 1.0868 1.376 1.416 1.0936 1.3952 1.0917 1.0871 1.3936 1.096 1.0983 1.0983 1.3983 1.0879 1.0901 1.5006 1.4007 1.4003 1.3979 1.0913 1.3976 1.091 1.3991 1.0894 1.3988 1.0911 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 13 10 10 21 7 7 7 9 9 28 6 6 10 9 9 12 3 3 6 5 5 7 1 1 12 8 8 11 2 2 11 8 8 16 7 7 19 13 13 14 10 10 20 1 1 1 2 2 36 15 15 20 17 17 19 4 4 5 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 5 5 5 6 6 6 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 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 18 18 21 35 35 9 28 29 28 29 29 10 15 15 12 14 14 6 8 8 7 17 17 12 13 13 11 30 30 11 16 16 16 31 31 19 32 32 14 33 33 20 34 34 2 36 37 36 37 37 20 38 38 19 39 39 5 22 22 23 24 24 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 106.0841 106.1531 125.788 116.0742 118.1347 110.0899 111.6254 109.6973 112.2552 108.6463 104.3246 122.8398 118.2986 118.8569 118.4373 119.2882 122.2544 122.3778 122.074 115.5481 119.387 120.8234 119.7757 127.8632 109.9532 122.183 115.7066 122.083 122.1956 109.7944 128.1273 122.0774 121.7045 119.7802 118.5144 121.0942 119.2843 119.6209 116.0649 122.466 121.4628 120.1511 120.0986 119.7487 108.0003 107.9598 107.8549 107.8266 107.7502 117.1427 119.6809 120.0691 120.2498 120.4028 119.5404 120.0564 123.1525 123.8443 113.0025 118.9975 120.4077 120.543 119.5305 120.0483 120.4179 119.6258 120.3611 120.0103 120.1018 119.8324 120.0644 120.0379 119.5675 120.3945 120.1585 119.8295 120.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 18 18 13 13 13 21 21 35 35 10 10 35 35 9 9 28 28 29 29 7 7 28 28 29 29 6 6 15 15 6 6 10 10 12 12 14 14 9 9 14 14 9 9 12 12 5 5 7 7 1 1 13 13 1 1 12 12 2 2 11 11 8 8 31 31 7 7 32 32 10 10 34 34 15 15 38 38 4 4 5 5 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 42 42 24 24 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 18 18 18 13 13 18 18 18 10 10 10 10 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 13 2 36 37 11 16 1 36 37 7 17 7 17 4 22 4 22 10 15 10 15 10 15 3 8 3 8 3 8 5 17 5 17 19 32 19 32 3 6 3 6 11 30 11 30 16 31 16 31 20 34 20 34 8 30 8 30 2 16 2 16 14 33 14 33 13 33 13 33 20 38 20 38 19 39 19 39 17 39 17 39 23 24 23 24 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 -179.7832 -0.0665 0.7823 -115.5581 116.9783 1.1786 -179.1734 -1.2113 115.2159 -117.4755 -165.4739 15.8838 13.876 -164.7663 2.5628 -177.7169 -176.7751 2.9453 -93.2986 87.4974 32.0677 -147.1363 147.194 -32.01 -81.5895 98.3767 153.404 -26.6298 38.5553 -141.4786 4.4554 -176.8879 -176.3449 2.3118 177.677 -2.6111 -1.5594 178.1525 -117.0345 62.9992 61.3709 -118.5954 178.5763 -0.0542 0.2208 -178.4096 -179.3189 0.3156 -0.977 178.6575 177.2014 -3.262 -1.4357 178.101 -179.7402 -1.1114 0.5744 179.2031 -0.7244 179.6024 179.0113 -0.6618 -179.6913 1.2076 -0.0823 -179.1833 0.8716 179.9825 -178.7673 0.3435 -0.096 -179.9433 -179.807 0.3458 -0.2413 179.9761 -179.7796 0.4378 1.0148 -179.2038 -179.1382 0.6432 59.6277 -117.7701 -120.0904 62.5117 -178.0075 1.3367 -0.6133 178.7309 177.8548 -1.5323 0.4974 -178.8897 0.3764 179.9573 -178.9653 0.6156 -0.1439 179.937 179.2454 -0.6737 -0.0282 179.4943 -179.6081 -0.0856 -0.0891 -179.6107 179.8293 0.3077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16803 LenP2D= 52835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00134 0.00441 0.00536 0.00852 0.01141 0.01457 0.01495 0.01636 0.01687 0.01824 0.01878 0.01944 0.01976 0.02019 0.02024 0.02067 0.02075 0.02077 0.02085 0.02090 0.02101 0.02104 0.02106 0.02108 0.02114 0.02121 0.02129 0.02147 0.02151 0.02163 0.02194 0.02362 0.02493 0.03620 0.04196 0.04671 0.06206 0.06543 0.07454 0.09772 0.10131 0.11481 0.11732 0.13735 0.15568 0.15696 0.15817 0.15978 0.15996 0.15997 0.16000 0.16000 0.16005 0.16006 0.16011 0.16049 0.16186 0.20872 0.21948 0.21996 0.22016 0.22369 0.22649 0.22925 0.23365 0.23534 0.24101 0.24305 0.24636 0.24702 0.24739 0.24942 0.25178 0.25220 0.26608 0.29523 0.30430 0.31527 0.32088 0.32183 0.32781 0.33162 0.33587 0.33725 0.33897 0.34405 0.34427 0.34617 0.34668 0.34696 0.34767 0.34805 0.34887 0.34908 0.35038 0.35118 0.35193 0.35279 0.37310 0.37979 0.40231 0.41006 0.41226 0.41725 0.41819 0.42449 0.42734 0.43567 0.44160 0.45180 0.45303 0.45356 0.45656 0.45813 0.45842 0.45951 0.46059 0.46485 0.48211 0.48280 0.48848 0.51908 0.79638 0.99606 1.14528 RFO step: Lambda=-6.08929790D-08. 1 2 3 0.00126077 0.00000125 0.00000000 0.00000091 0.00000073 0.00000073 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.67278 2.80617 2.65926 2.82582 2.39126 2.39868 2.70042 2.64561 1.93265 2.88653 2.92300 2.08564 2.08923 2.70439 2.67042 2.83971 2.71003 2.69290 2.68376 2.63002 2.67101 2.06371 2.64596 2.67318 2.06823 2.66745 2.07082 2.06489 2.66356 2.06126 2.07940 2.08772 2.66868 2.06915 2.07024 2.85274 2.68193 2.68224 2.66367 2.06895 2.67070 2.07242 2.67612 2.07007 2.67155 2.07089 2.07124 1.83885 1.83803 2.23123 2.03418 2.01773 1.98251 1.91919 1.88636 1.95180 1.85175 1.86615 2.12553 2.08606 2.07135 2.14118 2.04713 2.09487 2.08030 2.10592 2.09688 2.07352 2.11668 2.09274 2.22431 1.92510 2.13367 2.04397 2.14359 2.09540 1.92976 2.22714 2.12613 2.13077 2.04914 2.10326 2.12136 2.07016 2.09167 2.03657 2.11921 2.12740 2.09545 2.08088 2.10677 1.87080 1.90615 1.90593 1.89955 1.89574 1.98242 2.08049 2.09739 2.10527 2.10426 2.07990 2.09902 2.15905 2.11441 2.00969 2.04896 2.15065 2.08207 2.10199 2.06408 2.11702 2.09781 2.10888 2.07538 2.09585 2.09180 2.09548 2.09796 2.08780 2.09716 2.09044 2.09616 2.09635 -3.02045 0.13664 -0.19598 -2.25122 1.85461 -0.10310 3.05740 0.18397 2.24350 -1.87329 -2.85689 0.30815 0.27323 -2.84491 0.12968 -3.02189 -3.00053 0.13108 -1.36438 1.80144 0.83783 -2.27953 2.86907 -0.24829 -0.96615 2.16079 3.13215 -0.02409 1.10358 -2.05267 0.08887 -3.07585 -3.07676 0.04171 3.09375 -0.04559 -0.02436 3.11948 -2.93557 0.22089 0.20310 -2.92362 -3.12705 0.03750 0.01754 -3.10109 3.12175 -0.01640 -0.02269 3.12235 3.08813 -0.06708 -0.02975 3.09823 -3.11927 0.00003 0.00513 3.12443 -0.02129 3.10268 3.13485 -0.02437 3.13979 -0.00333 0.01902 -3.12409 0.00412 -3.13594 -3.14103 0.00210 -0.00538 -3.13857 3.13394 0.00075 -0.00050 -3.13803 -3.12827 0.01738 0.01809 -3.12760 -3.13194 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0.00003 0.00003 0.00015 -0.00004 -0.00002 0.00002 0.00004 -0.00001 -0.00008 -0.00015 -0.00022 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00005 0.00007 -0.00005 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00004 -0.00006 -0.00002 0.00007 0.00009 -0.00012 -0.00007 0.00007 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00003 -0.00005 0.00009 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00011 -0.00003 -0.00009 -0.00003 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00009 -0.00026 0.00040 0.00039 0.00042 0.00027 0.00010 -0.00041 -0.00040 -0.00037 0.00014 0.00057 0.00028 0.00071 0.00028 0.00031 0.00014 0.00017 -0.00021 -0.00017 -0.00016 -0.00012 -0.00022 -0.00018 -0.00071 -0.00053 -0.00067 -0.00049 -0.00075 -0.00057 0.00045 0.00003 0.00041 -0.00001 -0.00008 -0.00006 -0.00004 -0.00002 0.00039 0.00021 0.00025 0.00007 -0.00027 -0.00009 -0.00012 0.00006 0.00012 0.00005 -0.00002 -0.00009 -0.00042 -0.00037 0.00000 0.00006 -0.00004 -0.00022 0.00014 -0.00003 -0.00001 0.00014 -0.00017 -0.00001 0.00005 0.00022 -0.00013 0.00004 0.00015 -0.00003 0.00022 0.00004 0.00010 0.00000 0.00007 -0.00003 0.00005 0.00002 -0.00001 -0.00004 -0.00010 -0.00007 0.00000 0.00003 -0.00028 -0.00030 -0.00031 -0.00032 0.00005 0.00003 0.00007 0.00005 -0.00001 -0.00005 -0.00002 -0.00007 -0.00003 -0.00006 -0.00001 -0.00004 -0.00006 -0.00007 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00010 0.00008 0.00011 0.00010 -0.00014 0.00013 -0.00010 -0.00009 0.00005 0.00006 0.00001 -0.00001 0.00001 0.00026 -0.00001 0.00001 -0.00006 -0.00011 0.00009 -0.00010 -0.00004 0.00007 0.00009 0.00004 0.00006 0.00003 0.00002 -0.00005 0.00001 -0.00006 -0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00010 0.00001 0.00001 -0.00008 -0.00004 0.00008 0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00010 0.00015 -0.00005 0.00001 0.00004 -0.00012 -0.00004 -0.00019 0.00017 0.00014 0.00004 0.00009 -0.00014 0.00005 0.00010 -0.00008 -0.00002 -0.00006 0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00008 -0.00004 0.00004 0.00001 -0.00006 0.00004 -0.00005 0.00001 0.00002 -0.00012 0.00010 -0.00005 -0.00003 0.00007 -0.00001 -0.00003 0.00003 -0.00004 -0.00008 0.00012 0.00014 -0.00005 -0.00013 -0.00003 0.00005 0.00003 -0.00001 0.00006 -0.00005 0.00003 0.00002 -0.00006 -0.00004 0.00002 0.00002 0.00010 -0.00014 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00021 0.00021 -0.00002 0.00002 0.00000 -0.00003 0.00010 -0.00007 0.00005 -0.00001 -0.00003 -0.00092 -0.00143 0.00221 0.00220 0.00228 0.00134 0.00094 -0.00219 -0.00219 -0.00214 -0.00177 -0.00159 -0.00090 -0.00072 0.00124 0.00124 0.00038 0.00038 -0.00074 -0.00086 -0.00064 -0.00076 -0.00072 -0.00084 -0.00011 -0.00012 -0.00009 -0.00011 -0.00031 -0.00033 0.00042 0.00024 0.00054 0.00036 0.00002 0.00008 -0.00010 -0.00004 0.00007 0.00009 0.00013 0.00015 -0.00001 0.00040 -0.00007 0.00034 -0.00006 -0.00014 0.00000 -0.00008 -0.00057 -0.00050 -0.00039 -0.00031 -0.00047 -0.00086 0.00010 -0.00029 0.00004 0.00042 -0.00043 -0.00006 0.00043 0.00052 -0.00001 0.00007 0.00004 -0.00004 0.00012 0.00003 -0.00013 -0.00016 -0.00019 -0.00021 0.00016 0.00005 0.00008 -0.00002 0.00010 0.00021 0.00013 0.00024 -0.00021 -0.00010 -0.00020 -0.00010 0.00017 0.00010 0.00007 0.00000 -0.00010 -0.00002 0.00000 0.00009 -0.00006 -0.00008 0.00001 -0.00001 -0.00007 -0.00015 -0.00017 -0.00025 -0.00001 -0.00002 0.00001 0.00000 0.00007 0.00008 0.00016 0.00017 2.67264 2.80629 2.65916 2.82573 2.39131 2.39874 2.70043 2.64560 1.93266 2.88679 2.92299 2.08566 2.08917 2.70427 2.67051 2.83961 2.70999 2.69297 2.68385 2.63005 2.67107 2.06374 2.64599 2.67314 2.06824 2.66740 2.07080 2.06490 2.66349 2.06127 2.07945 2.08766 2.66877 2.06915 2.07025 2.85266 2.68190 2.68232 2.66370 2.06895 2.67064 2.07242 2.67610 2.07007 2.67161 2.07089 2.07125 1.83895 1.83817 2.23118 2.03419 2.01777 1.98239 1.91914 1.88617 1.95197 1.85190 1.86619 2.12562 2.08592 2.07140 2.14128 2.04705 2.09485 2.08023 2.10595 2.09691 2.07355 2.11665 2.09274 2.22428 1.92518 2.13363 2.04401 2.14360 2.09534 1.92980 2.22709 2.12615 2.13079 2.04902 2.10337 2.12131 2.07013 2.09174 2.03656 2.11918 2.12744 2.09541 2.08081 2.10689 1.87094 1.90610 1.90580 1.89952 1.89579 1.98245 2.08048 2.09745 2.10522 2.10429 2.07992 2.09896 2.15901 2.11443 2.00971 2.04906 2.15051 2.08211 2.10197 2.06410 2.11702 2.09780 2.10867 2.07559 2.09583 2.09183 2.09548 2.09793 2.08790 2.09709 2.09048 2.09615 2.09631 -3.02138 0.13521 -0.19377 -2.24902 1.85689 -0.10175 3.05834 0.18178 2.24131 -1.87543 -2.85866 0.30656 0.27233 -2.84563 0.13093 -3.02065 -3.00016 0.13146 -1.36512 1.80058 0.83720 -2.28029 2.86835 -0.24913 -0.96626 2.16067 3.13206 -0.02420 1.10326 -2.05299 0.08929 -3.07561 -3.07622 0.04207 3.09377 -0.04551 -0.02446 3.11944 -2.93549 0.22098 0.20324 -2.92347 -3.12706 0.03790 0.01748 -3.10075 3.12169 -0.01653 -0.02269 3.12227 3.08756 -0.06757 -0.03014 3.09791 -3.11974 -0.00083 0.00523 3.12414 -0.02125 3.10309 3.13442 -0.02443 3.14022 -0.00281 0.01901 -3.12402 0.00416 -3.13599 -3.14091 0.00213 -0.00551 -3.13872 3.13375 0.00054 -0.00034 -3.13798 -3.12819 0.01736 0.01820 -3.12739 -3.13182 0.00578 0.47498 -2.60714 -2.65692 0.54415 -3.10893 0.01737 -0.02439 3.10191 3.09556 0.00530 0.01452 -3.07575 0.01605 -3.13638 -3.10979 0.02096 0.00366 -3.11338 3.09489 -0.02215 0.00234 3.12048 -3.12838 -0.01025 -0.01217 -3.13031 3.10474 -0.01339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.006174 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.796362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 18 13 18 9 21 10 21 35 7 9 28 29 10 15 9 12 14 17 12 13 30 16 16 31 19 32 33 20 34 36 37 20 38 39 22 23 24 25 40 26 41 27 42 27 43 44 1.4144 1.485 1.4072 1.4954 1.2654 1.2693 1.429 1.4 1.0227 1.5275 1.5468 1.1037 1.1056 1.4311 1.4131 1.5027 1.4341 1.425 1.4202 1.3917 1.4134 1.0921 1.4002 1.4146 1.0945 1.4116 1.0958 1.0927 1.4095 1.0908 1.1004 1.1048 1.4122 1.0949 1.0955 1.5096 1.4192 1.4194 1.4096 1.0948 1.4133 1.0967 1.4161 1.0954 1.4137 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 13 10 10 21 7 7 7 9 9 28 6 6 10 9 9 12 3 3 6 5 5 7 1 1 12 8 8 11 2 2 11 8 8 16 7 7 19 13 13 14 10 10 20 1 1 1 2 2 36 15 15 20 17 17 19 4 4 5 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 5 5 5 6 6 6 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 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 18 18 21 35 35 9 28 29 28 29 29 10 15 15 12 14 14 6 8 8 7 17 17 12 13 13 11 30 30 11 16 16 16 31 31 19 32 32 14 33 33 20 34 34 2 36 37 36 37 37 20 38 38 19 39 39 5 22 22 23 24 24 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 105.3584 105.3111 127.8398 116.5499 115.6073 113.5896 109.9613 108.0804 111.8297 106.0975 106.9224 121.7838 119.5224 118.6796 122.6805 117.2921 120.0271 119.1922 120.6603 120.1421 118.8042 121.2768 119.9054 127.4436 110.2999 122.2504 117.1109 122.8187 120.0574 110.567 127.6056 121.8184 122.0843 117.4073 120.5082 121.5447 118.6112 119.8439 116.6869 121.4218 121.8913 120.0604 119.2259 120.709 107.1887 109.2145 109.2018 108.8364 108.618 113.5844 119.2034 120.1716 120.6233 120.5652 119.1694 120.265 123.7044 121.1466 115.1465 117.3969 123.2231 119.294 120.4349 118.2629 121.2963 120.1959 120.8298 118.9104 120.0833 119.8513 120.0624 120.2042 119.6221 120.1586 119.7732 120.1014 120.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 11 18 18 13 13 13 21 21 35 35 10 10 35 35 9 9 28 28 29 29 7 7 28 28 29 29 6 6 15 15 6 6 10 10 12 12 14 14 9 9 14 14 9 9 12 12 5 5 7 7 1 1 13 13 1 1 12 12 2 2 11 11 8 8 31 31 7 7 32 32 10 10 34 34 15 15 38 38 4 4 5 5 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 42 42 24 24 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 18 18 18 13 13 18 18 18 10 10 10 10 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 13 2 36 37 11 16 1 36 37 7 17 7 17 4 22 4 22 10 15 10 15 10 15 3 8 3 8 3 8 5 17 5 17 19 32 19 32 3 6 3 6 11 30 11 30 16 31 16 31 20 34 20 34 8 30 8 30 2 16 2 16 14 33 14 33 13 33 13 33 20 38 20 38 19 39 19 39 17 39 17 39 23 24 23 24 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -173.0592 7.8289 -11.229 -128.9852 106.2615 -5.907 175.1761 10.5405 128.5431 -107.3314 -163.688 17.6559 15.655 -163.0012 7.4303 -173.1413 -171.9179 7.5105 -78.1735 103.215 48.0043 -130.6072 164.3856 -14.2259 -55.3566 123.8041 179.4591 -1.3803 63.2302 -117.6091 5.0919 -176.2331 -176.2853 2.3898 177.2588 -2.6122 -1.3959 178.7331 -168.1956 12.6562 11.6368 -167.5114 -179.1668 2.1486 1.0052 -177.6794 178.863 -0.9395 -1.3 178.8976 176.937 -3.8431 -1.7045 177.5153 -178.7212 0.0017 0.294 179.0169 -1.22 177.7703 179.6137 -1.3961 179.8965 -0.1908 1.0899 -178.9974 0.2359 -179.6763 -179.9676 0.1201 -0.3082 -179.8266 179.5613 0.0429 -0.0284 -179.7959 -179.2365 0.996 1.0367 -179.1983 -179.4471 0.3178 27.226 -149.3722 -152.2184 31.1833 -178.1387 0.9896 -1.4015 177.7268 177.3685 0.3046 0.8317 -176.2323 0.9233 -179.697 -178.1782 1.2015 0.214 -178.3749 177.3339 -1.2549 0.1347 178.7913 -179.2437 -0.5871 -0.7017 -179.3581 177.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.675142 1.984644 3.303755 0.000000 5.274863 4.679831 2.437606 6.959924 4.853415 4.170776 4.913076 2.159712 2.643075 5.255543 3.875175 3.449871 3.401252 1.094458 5.793986 2.184223 6.387301 5.689424 6.825192 7.082336 5.795770 5.665374 6.969911 4.618690 7.363836 5.198513 6.592185 4.637398 4.717833 4.370331 0.000000 8.175547 9.227453 3.523030 6.359079 4.620933 2.715988 2.163525 5.077340 3.617438 3.435963 7.135883 5.754843 7.860784 6.070737 1.095829 7.433057 3.913638 9.414807 2.175512 3.430332 5.919358 7.054333 8.260418 7.231325 9.424139 8.542802 9.552612 3.580617 2.313121 5.433661 5.915558 0.000000 4.498863 2.834436 4.888694 7.960159 6.200329 6.075644 6.963113 3.480604 4.697677 7.045299 3.452953 3.987121 2.179392 2.197333 8.056715 1.092695 8.218685 4.227024 9.089920 9.157884 6.730885 6.010922 7.000473 4.657523 6.891002 4.494766 5.750298 6.155885 6.699968 5.078305 2.547530 8.251961 0.000000 8.232125 9.123879 5.776185 2.230458 2.709055 4.753249 3.451611 6.117611 5.419607 2.172420 7.427423 6.460795 8.031936 6.868693 3.908409 7.814221 1.090770 9.161028 3.441802 2.178697 2.739017 4.185305 5.008861 5.050077 6.363831 6.396706 6.962653 4.889908 5.561757 6.273203 6.922043 5.004208 8.535579 0.000000 4.680747 5.577144 3.559865 3.221502 1.022715 2.524748 2.614228 2.657890 2.632723 2.096300 3.744412 2.804599 4.421926 3.572350 4.007216 4.391165 3.364021 5.651273 4.796028 4.531362 2.059997 2.527206 3.841398 2.578896 4.820779 3.895981 4.845661 2.317553 3.625162 2.854568 4.039246 4.707050 5.292404 3.700464 0.000000 2.119304 2.123545 7.814576 8.793091 7.524921 7.476655 8.655075 5.454021 6.886968 8.666115 3.107876 4.430274 3.102678 5.431364 9.958971 4.428947 9.973632 1.100373 11.113208 11.109839 7.665491 6.601433 6.830584 5.770620 6.275289 5.109955 5.391285 6.824426 7.994922 4.862362 6.459906 10.161555 4.884394 10.181009 6.637720 0.000000 2.122443 2.124021 7.582342 7.418826 6.489578 7.135955 8.063004 5.205539 6.613900 7.783993 2.947356 4.218453 2.951578 5.198076 9.447317 4.242282 8.971593 1.104773 10.446539 10.224346 6.358977 5.115350 5.184682 4.329743 4.491487 3.477133 3.570285 6.454552 7.867659 4.674888 6.218715 9.841634 4.727248 9.010466 5.720093 1.845024 0.000000 10.058431 11.062883 5.402151 6.314637 5.361554 4.718783 3.452928 7.011753 5.604951 3.933952 9.039883 7.703960 9.715105 7.886509 2.178299 9.231717 3.444729 11.245475 1.094946 2.183701 6.338928 7.734462 8.823529 8.189466 10.135858 9.592856 10.483735 5.436121 4.661640 7.386661 7.622280 2.507197 9.976951 4.350737 5.870953 12.100261 11.494189 0.000000 10.070546 11.011364 6.300623 4.678807 4.645591 5.461498 3.935491 7.411036 6.287943 3.438849 9.147764 7.971117 9.777654 8.204624 3.432741 9.383425 2.166115 11.129239 2.180362 1.095526 5.117580 6.590637 7.479654 7.310693 8.843206 8.702093 9.390519 5.915898 5.874775 7.703002 8.035083 4.341878 10.092277 2.500603 5.485636 12.098110 11.135067 2.522112 0.000000 6.219333 7.229858 7.869888 2.558631 3.962594 6.563787 6.280146 6.563563 6.940268 5.096151 6.174783 6.030639 6.807300 7.182865 7.468968 7.316441 5.397058 6.742278 7.687306 6.752065 2.659079 2.164342 1.094840 3.431600 2.188338 3.919010 3.448835 5.930211 7.565884 5.872759 7.812805 8.390713 8.024956 4.788991 4.332347 7.696026 6.095089 8.730856 7.220127 0.000000 4.471360 4.471266 4.400654 4.004188 2.719388 4.373838 4.570723 3.078370 3.757850 3.927006 3.520707 3.320689 3.538423 3.119537 5.874421 3.380175 4.891797 4.878913 6.555759 6.131370 2.826835 2.193814 3.450356 1.096677 3.923669 2.167631 3.435842 4.245382 5.432300 3.928761 3.597729 6.546903 3.997407 4.907592 2.170045 5.962686 4.762341 7.607425 6.950897 4.343896 0.000000 5.967141 6.534475 9.147851 4.930577 5.821209 8.158034 8.207158 7.385925 8.195419 7.158632 6.272127 6.677870 6.610899 7.689658 9.521020 7.344297 7.667930 5.951535 9.915732 9.065399 4.675997 3.445859 2.173462 3.923394 1.095432 3.441449 2.181659 7.458109 9.167722 6.746260 8.442921 10.356864 7.861661 7.110978 5.828297 6.790458 5.007875 10.991954 9.593795 2.523655 5.018942 0.000000 4.132198 3.257067 6.384731 5.787502 5.029128 6.503173 6.956785 4.560315 5.731081 6.348116 3.695636 4.381090 3.155256 4.139945 8.297592 3.437397 7.287273 3.742665 9.032480 8.577931 4.747427 3.445516 3.920191 2.174695 3.442686 1.095867 2.180874 6.184138 7.481896 5.136923 4.794124 8.898796 3.658289 7.157807 4.436139 4.770198 3.296480 10.087789 9.356729 5.014177 2.485214 4.349607 0.000000 4.982327 4.673981 8.546503 6.148903 6.219589 8.133349 8.475156 6.586410 7.711806 7.642481 5.205872 6.000282 5.048205 6.469156 9.857423 5.746999 8.413260 4.438909 10.466789 9.806575 5.441675 3.934392 3.441083 3.443868 2.182588 2.180525 1.096051 7.561369 9.132921 6.440293 7.223696 10.565950 6.018729 8.044771 5.866872 5.280880 3.457319 11.557369 10.475795 4.357548 4.337838 2.514611 2.514192 0.000000 0.2769192 0.1497735 0.1071646 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= 298 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16599 LenP2D= 51876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.45D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 296 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1202.18351822619 -1202.11202644026 0.071491785929 -1202.46672741460 -0.354700974332 -1202.47196808265 -0.005240668056 -1202.58101760324 -0.109049520585 -1202.61187708857 -0.030859485331 -1202.61359396545 -0.001716876878 -1202.61384144005 -0.000247474608 -1202.61387942903 -0.000037988976 -1202.61394986067 -0.000070431645 -1202.61395831040 -0.000008449722 -1202.61395298482 0.000005325578 -1202.61396004261 -0.000007057794 -1202.61396021910 -0.000000176488 -1202.61396022204 -0.000000002937 -1202.61396022235 -0.000000000311 -1202.61396022242 -0.000000000074 -1202.61396022252 -0.000000000093 -1202.61396022 18 1.198122135043e+03 -7.590887059505e+03 2.796670300689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. 1.47028757e+00 -9.18986231e-01 -5.50594836e-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 43 44 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002932506 -0.001518499 -0.014215432 0.006448003 -0.008446239 0.011907656 0.010225450 0.074895104 0.025487124 -0.068153396 -0.024341768 0.015561501 -0.002706811 0.004224854 0.000013819 0.000758138 0.002018130 -0.026209987 -0.002732630 -0.000630086 -0.001617005 -0.006213016 0.007728978 -0.006730892 -0.002242898 -0.065804540 -0.023033698 0.008674797 -0.010734478 -0.000020152 0.001407720 -0.003649636 0.018247335 -0.005426525 0.002098436 -0.002535020 -0.001769923 0.006564919 -0.018915458 -0.000026261 0.002500456 0.017171871 0.002337373 0.006936063 -0.001827709 -0.003172167 0.005114812 0.007559599 -0.007737818 -0.012879975 0.007776142 0.005395788 -0.005973150 -0.001454474 -0.006222724 0.009702642 0.002534303 -0.007874035 0.001283123 0.003786017 0.064173038 0.027479247 -0.017281613 -0.007642674 0.007518060 0.000135541 -0.006734059 -0.003600604 -0.004933589 0.001939385 0.006748757 0.005211556 -0.002649583 -0.006927725 -0.007931183 0.009833729 -0.001100755 0.006812355 0.008077220 -0.007161054 -0.000807317 0.001305096 -0.000827725 0.003852374 -0.000270843 -0.000880657 0.007165261 -0.000215999 0.000262689 -0.004476265 -0.000867917 0.001337795 -0.000747379 0.001614515 0.001519382 -0.001920086 0.000596159 -0.001584697 0.003330533 0.002588145 0.003893718 -0.002175718 -0.001288121 -0.004376518 0.001571938 0.003854479 -0.006059357 -0.001531739 0.005609781 -0.004243151 -0.001694983 -0.002602966 0.004309331 0.000341223 -0.002989541 -0.000555533 0.001924635 -0.002455609 0.000452173 -0.001019058 -0.000481234 0.001812008 0.001583555 -0.000245003 -0.002890518 -0.003005594 0.001752326 -0.000727497 0.002498509 0.003198105 -0.003486514 -0.000388495 0.074895104 0.014102070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.64082159462 -1202.64103547814 -0.000213883515 -1202.64103083560 0.000004642536 -1202.64103850825 -0.000007672646 -1202.64122360432 -0.000185096073 -1202.64123098522 -0.000007380902 -1202.64122551816 0.000005467061 -1202.64123211311 -0.000006594948 -1202.64123238271 -0.000000269597 -1202.64123238554 -0.000000002830 -1202.64123238561 -0.000000000076 -1202.64123238574 -0.000000000123 -1202.64123238569 0.000000000042 -1202.64123239 13 1.196819960406e+03 -7.492625595408e+03 2.748361755128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85924 0.95447 0.91149 1.15861 1.11792 1.12987 0.33134 0.29699 0.36272 1.13242 0.85923 0.95506 0.91336 1.18675 1.15707 1.05902 0.38065 0.34586 0.26480 1.13255 0.85912 0.97827 0.86229 1.20511 1.05805 1.09938 0.40401 0.31419 0.27607 1.13252 0.85918 0.97254 0.86666 1.06389 1.29179 1.02098 0.24338 0.42461 0.37698 1.15913 0.83108 0.81946 0.77274 0.99386 0.96945 1.15641 0.19411 0.10947 0.48134 1.17420 0.81405 0.71581 0.75918 0.87075 0.94510 0.88739 0.08967 0.30588 0.16851 1.17435 0.81393 0.74967 0.38405 0.87177 0.91194 0.80810 -0.10136 -0.17531 0.18217 1.17436 0.81391 0.74924 0.46321 0.85868 0.84329 0.90296 0.05835 0.08155 -0.29797 1.17464 0.81374 0.78710 0.38342 0.83051 0.78079 0.84158 0.08695 0.12067 0.09339 1.17437 0.81391 0.75969 0.36931 0.90685 0.84477 0.82177 -0.09817 -0.08995 0.19103 1.17437 0.81387 0.77095 0.31998 0.89904 0.86150 0.80607 0.03216 0.09122 0.01712 1.17430 0.81398 0.74375 0.57476 0.85498 0.84177 0.94171 0.18294 0.16634 0.17612 1.17441 0.81387 0.77555 0.33565 0.78407 0.80470 0.96561 0.09908 0.08672 -0.00236 1.17439 0.81403 0.75218 0.57876 0.83153 0.83182 0.93950 0.14198 0.16823 0.14239 1.17440 0.81403 0.75428 0.55104 0.91690 0.92665 0.76833 0.07957 0.15447 0.24500 1.17432 0.81411 0.74631 0.55737 0.86675 0.84799 0.92070 0.15323 0.12460 0.12355 1.17435 0.81403 0.75225 0.55820 0.89521 0.96633 0.76460 0.07216 0.12799 0.23505 1.17463 0.81396 0.77831 0.63001 0.91526 0.88950 0.68507 0.14891 0.11147 0.06171 1.17440 0.81415 0.75360 0.52550 0.91239 0.92966 0.76843 0.04544 0.09275 0.23796 1.17441 0.81411 0.75430 0.54761 0.93477 0.91192 0.75846 0.14278 -0.04083 0.24168 1.17451 0.81398 0.78767 0.26148 0.88451 0.85893 0.74862 0.05514 0.12184 0.17774 1.17436 0.81388 0.75255 0.48165 0.86831 0.89731 0.83731 -0.05047 -0.05395 0.04457 1.17440 0.81400 0.75541 0.56522 0.90356 0.88293 0.81775 0.15645 0.06459 0.21641 1.17438 0.81395 0.75216 0.56463 0.86785 0.91367 0.82960 0.07522 0.20176 0.17591 1.17441 0.81414 0.75559 0.53021 0.87222 0.91354 0.81923 0.02154 0.15541 0.16921 1.17440 0.81410 0.75519 0.52707 0.88724 0.89045 0.82989 0.15535 -0.01457 0.19975 1.17443 0.81414 0.75667 0.53367 0.88344 0.90243 0.81217 0.13825 0.10430 0.13809 0.51463 0.24643 0.50682 0.23289 0.51113 0.22721 0.50760 0.20312 0.51636 0.25043 0.50950 0.22772 0.50775 0.19253 0.49513 0.17480 0.51356 0.23674 0.51295 0.24048 0.51578 0.25607 0.51563 0.25604 0.51044 0.21619 0.51536 0.23246 0.51535 0.25110 0.51528 0.24828 0.51566 0.25003 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 43 44 O O 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 H H H H H H H H H H H H H H H H H -0.255067 -0.254227 -0.189047 -0.252520 -0.487043 -0.730528 0.380699 0.352431 0.087208 0.306413 0.213735 -0.470638 0.162711 -0.374807 -0.384669 -0.328925 -0.360169 -0.208820 -0.254279 -0.239219 0.115571 0.234472 -0.350730 -0.369132 -0.225512 -0.218861 -0.257592 0.238936 0.260284 0.261663 0.289280 0.233215 0.262784 0.299713 0.330067 0.249702 0.246568 0.228156 0.228325 0.273371 0.252173 0.233554 0.236440 0.234313 0.00000 2.09483302e+00 -7.72792492e-01 -5.40085061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3245 -1.9642 -1.3728 5.8390 -151.7474 -148.2182 -157.3540 -17.0915 -2.9724 -4.1011 0.6925 4.2216 -4.9141 -17.0915 -2.9724 -4.1011 46.5887 -52.3398 36.5279 17.9668 11.3660 10.8018 26.0581 -7.6261 -52.1672 9.8531 -6563.0183 -5010.6538 -823.5835 545.9664 -378.8199 683.8627 -164.1882 -47.6048 -166.9065 -1922.7542 -1308.2674 -1100.5703 41.5891 -47.9554 355.4589 0 -1202.6412324 5.594E-9 2.18E-5 0.5148235,3.1386819,-3.6535054,-12.7071451,-2.2099104,-3.0490351 C01 [X(C22H17N1O4)] 2.094833 -0.7727925 -0.5400851 @ -0.000042338 0.000021039 0.000003979 -0.000026898 0.000005760 -0.000007554 -0.000012680 0.000021280 0.000020589 -0.000025957 0.000004611 -0.000013399 0.000007727 -0.000011762 -0.000010795 0.000080298 0.000032014 -0.000018292 -0.000061656 -0.000069481 0.000017982 -0.000033429 0.000020803 -0.000050456 0.000025312 -0.000038195 -0.000002010 0.000024044 0.000031043 -0.000001600 0.000026598 -0.000010699 -0.000059191 -0.000015974 -0.000008805 0.000033251 0.000043752 -0.000015378 0.000009851 0.000027333 -0.000022880 0.000026317 -0.000025467 0.000039351 0.000014270 -0.000016519 0.000010722 0.000004307 -0.000038578 0.000005718 -0.000002697 0.000025510 -0.000003104 0.000035513 0.000031425 0.000027658 -0.000011338 0.000006655 -0.000051005 0.000009695 0.000032050 -0.000001915 0.000035782 -0.000030816 -0.000001172 -0.000017094 -0.000000889 0.000012756 0.000003747 0.000050292 -0.000007467 0.000022013 0.000011871 -0.000012880 0.000000976 -0.000015559 0.000033477 0.000014598 -0.000007752 -0.000009343 -0.000014777 -0.000011867 -0.000005468 -0.000007188 -0.000019423 -0.000013748 0.000002534 0.000007964 0.000011522 -0.000012214 -0.000008853 0.000011902 -0.000004981 -0.000001124 -0.000008223 -0.000004000 0.000005778 0.000004204 -0.000000845 0.000003777 -0.000015639 -0.000006287 0.000005735 0.000002937 -0.000006795 -0.000001307 0.000011282 0.000000607 -0.000006327 0.000009487 -0.000002405 -0.000007352 -0.000004526 0.000006694 -0.000003458 0.000000270 -0.000002309 0.000000986 -0.000001972 0.000000111 -0.000020737 0.000006165 -0.000007366 0.000003388 -0.000002062 0.000001337 0.000008967 -0.000004756 -0.000004936 0.000005499 -0.000003522 0.000004376 342.23969999999974 AuxInfo=1/0/N:27,25,26,19,20,23,24,15,17,14,16,6,12,18,22,7,8,10,9,13,11,21,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:44OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s5s7;s1;s8s11;s2s11;s8;s7;s13s14;s10;s1s2;s15;s17s19;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s6;s12;s14;s15;s16;s17;s5;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278266 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.23969999999974 0 1 AuxInfo=1/0/N:27,25,26,19,20,23,24,15,17,14,16,6,12,18,22,7,8,10,9,13,11,21,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:44OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s5s7;s1;s8s11;s2s11;s8;s7;s13s14;s10;s1s2;s15;s17s19;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s6;s12;s14;s15;s16;s17;s5;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29326.inp" -scrdir="/scratch/" chk=000278266-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 000278266 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000192 0.000045 0.076532 0.026097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.437909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2344.8026511360 304 716 304 94 94 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 44 44 44 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 0 0 342.23969999999974 AuxInfo=1/0/N:27,25,26,19,20,23,24,15,17,14,16,6,12,18,22,7,8,10,9,13,11,21,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:44OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s5s7;s1;s8s11;s2s11;s8;s7;s13s14;s10;s1s2;s15;s17s19;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s6;s12;s14;s15;s16;s17;s5;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398674 0.000000 6.156646 6.429606 0.000000 6.967492 7.950948 6.405337 0.000000 5.559265 6.509646 4.121126 2.354442 0.000000 5.470956 6.614687 2.429627 5.140674 2.926727 0.000000 6.614003 7.680171 3.020548 4.361250 2.461863 1.527484 0.000000 3.767869 4.193591 2.408057 5.866029 3.631611 2.642923 3.762436 0.000000 5.083841 5.696118 1.265399 5.697428 3.343933 1.546785 2.572307 1.502712 0.000000 6.640540 7.641533 3.868141 2.985225 1.429002 2.585350 1.431100 4.173155 3.345734 0.000000 1.414375 2.318526 4.814637 6.447899 4.720748 4.453448 5.608492 2.410945 3.815853 5.716797 0.000000 2.516142 3.639737 3.708654 5.793504 3.790199 3.069365 4.289704 1.434085 2.577201 4.569528 1.391745 0.000000 2.320645 1.407221 5.025664 7.101801 5.402736 5.295207 6.367503 2.800697 4.301028 6.423102 1.413435 2.456454 0.000000 4.180643 3.746313 2.817128 6.605260 4.508338 3.911816 4.843293 1.425022 2.500522 5.124451 2.781508 2.476402 2.395970 0.000000 7.928343 8.974377 3.568306 5.330765 3.745790 2.541144 1.413124 4.908549 3.521360 2.446637 6.902698 5.548804 7.627636 5.905592 0.000000 3.648473 2.519029 4.229881 7.208848 5.350198 5.115215 6.082860 2.484596 3.825060 6.205942 2.458690 2.894487 1.400182 1.414588 7.231778 0.000000 7.965650 8.915627 4.950120 2.913821 2.483191 3.880328 2.468113 5.536952 4.644562 1.420184 7.076633 5.973667 7.728083 6.377024 2.817818 7.453137 0.000000 1.484959 1.495359 7.048179 7.769736 6.524713 6.711309 7.795564 4.659409 6.105954 7.711779 2.306102 3.668175 2.308179 4.644649 9.134007 3.681862 8.990693 0.000000 9.066820 10.076059 4.708889 5.302881 4.266905 3.852653 2.465061 6.104664 4.766753 2.839045 8.062391 6.750500 8.749037 7.010847 1.411556 8.317828 2.450590 10.234614 0.000000 9.072492 10.041898 5.294737 4.247945 3.765831 4.366250 2.840032 6.360874 5.219811 2.451325 8.128095 6.920002 8.785417 7.209533 2.435573 8.409490 1.409495 10.161093 1.412202 0.000000 5.826194 6.739783 5.428007 1.269327 1.399998 4.276950 3.784317 4.654419 4.642832 2.540984 5.217962 4.583106 5.845442 5.374259 4.976003 5.952224 3.047904 6.629220 5.260731 4.452838 0.000000 4.989113 5.683615 5.908387 2.423286 2.456635 5.006939 4.892269 4.594054 5.049082 3.836483 4.543324 4.314925 5.017330 5.084993 6.202313 5.304530 4.510580 5.541196 6.644932 5.912663 1.509606 0.000000 5.426289 6.222861 7.293535 2.877731 3.691009 6.220040 6.104196 5.826707 6.373826 4.998440 5.326004 5.315538 5.832300 6.312218 7.386794 6.335516 5.506912 5.835779 7.746636 6.908248 2.502958 1.419218 0.000000 4.338108 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3.937878 2.598647 4.999815 4.125785 3.318401 5.115035 4.160685 6.079257 4.520730 4.845197 3.949495 4.547627 5.616624 4.647096 6.557737 5.758064 6.621297 0.000000 6.043009 7.257064 2.719386 6.120546 3.989371 1.105573 2.145626 3.301170 2.136154 3.454630 5.079621 3.700178 5.945808 4.531254 2.588503 5.755444 4.598122 7.336380 3.990051 4.802914 5.329724 6.086509 7.261634 6.061566 8.229218 7.200905 8.205039 1.775029 0.000000 2.804276 4.473987 4.099100 5.601772 3.694889 2.770603 4.011197 2.224147 2.858796 4.356129 2.156868 1.092067 3.440033 3.482769 5.240489 3.985852 5.749812 4.186654 6.447461 6.650000 4.498891 4.428375 5.321962 4.167240 5.875565 4.865160 5.675142 1.984644 3.303755 0.000000 5.274863 4.679831 2.437607 6.959925 4.853414 4.170777 4.913076 2.159713 2.643076 5.255543 3.875176 3.449870 3.401251 1.094458 5.793987 2.184222 6.387302 5.689423 6.825193 7.082337 5.795771 5.665374 6.969911 4.618690 7.363836 5.198514 6.592185 4.637398 4.717834 4.370330 0.000000 8.175548 9.227453 3.523029 6.359079 4.620933 2.715988 2.163525 5.077341 3.617438 3.435963 7.135884 5.754843 7.860783 6.070737 1.095829 7.433058 3.913639 9.414807 2.175512 3.430332 5.919358 7.054333 8.260418 7.231325 9.424139 8.542802 9.552612 3.580617 2.313121 5.433661 5.915558 0.000000 4.498863 2.834437 4.888694 7.960159 6.200328 6.075645 6.963113 3.480604 4.697678 7.045299 3.452953 3.987121 2.179392 2.197333 8.056715 1.092695 8.218685 4.227024 9.089920 9.157884 6.730885 6.010922 7.000473 4.657522 6.891002 4.494766 5.750298 6.155885 6.699968 5.078305 2.547529 8.251961 0.000000 8.232124 9.123878 5.776184 2.230458 2.709055 4.753248 3.451611 6.117610 5.419607 2.172419 7.427423 6.460794 8.031935 6.868693 3.908408 7.814221 1.090769 9.161027 3.441801 2.178697 2.739017 4.185304 5.008861 5.050077 6.363830 6.396706 6.962653 4.889907 5.561756 6.273202 6.922044 5.004207 8.535578 0.000000 4.680747 5.577143 3.559865 3.221503 1.022715 2.524749 2.614229 2.657889 2.632724 2.096301 3.744412 2.804599 4.421925 3.572350 4.007217 4.391165 3.364022 5.651273 4.796028 4.531363 2.059997 2.527205 3.841397 2.578895 4.820778 3.895981 4.845661 2.317553 3.625163 2.854568 4.039246 4.707051 5.292404 3.700464 0.000000 2.119304 2.123545 7.814576 8.793091 7.524920 7.476655 8.655075 5.454020 6.886968 8.666114 3.107876 4.430274 3.102678 5.431364 9.958971 4.428947 9.973632 1.100373 11.113208 11.109839 7.665491 6.601433 6.830584 5.770620 6.275289 5.109955 5.391285 6.824426 7.994922 4.862362 6.459905 10.161555 4.884394 10.181008 6.637719 0.000000 2.122443 2.124021 7.582341 7.418826 6.489578 7.135955 8.063004 5.205538 6.613899 7.783992 2.947355 4.218453 2.951578 5.198076 9.447317 4.242282 8.971593 1.104773 10.446539 10.224346 6.358977 5.115350 5.184682 4.329743 4.491488 3.477132 3.570285 6.454551 7.867659 4.674888 6.218715 9.841634 4.727248 9.010466 5.720092 1.845024 0.000000 10.058432 11.062883 5.402151 6.314638 5.361555 4.718783 3.452928 7.011754 5.604952 3.933953 9.039884 7.703960 9.715105 7.886509 2.178299 9.231717 3.444730 11.245475 1.094947 2.183701 6.338928 7.734462 8.823530 8.189466 10.135858 9.592857 10.483736 5.436121 4.661641 7.386661 7.622281 2.507197 9.976952 4.350737 5.870954 12.100261 11.494189 0.000000 10.070545 11.011363 6.300622 4.678807 4.645590 5.461498 3.935491 7.411036 6.287943 3.438849 9.147764 7.971116 9.777653 8.204624 3.432741 9.383425 2.166115 11.129238 2.180361 1.095526 5.117579 6.590636 7.479653 7.310693 8.843206 8.702093 9.390519 5.915898 5.874775 7.703001 8.035083 4.341877 10.092276 2.500602 5.485636 12.098110 11.135066 2.522113 0.000000 6.219332 7.229858 7.869887 2.558631 3.962595 6.563787 6.280146 6.563563 6.940268 5.096151 6.174782 6.030638 6.807300 7.182866 7.468969 7.316441 5.397058 6.742277 7.687306 6.752066 2.659079 2.164342 1.094839 3.431600 2.188337 3.919009 3.448835 5.930211 7.565885 5.872759 7.812805 8.390713 8.024955 4.788991 4.332347 7.696026 6.095089 8.730857 7.220127 0.000000 4.471360 4.471266 4.400653 4.004188 2.719388 4.373839 4.570723 3.078370 3.757851 3.927006 3.520708 3.320689 3.538423 3.119538 5.874421 3.380175 4.891797 4.878913 6.555759 6.131370 2.826836 2.193815 3.450356 1.096677 3.923669 2.167631 3.435841 4.245382 5.432301 3.928761 3.597729 6.546904 3.997407 4.907592 2.170045 5.962686 4.762340 7.607426 6.950897 4.343896 0.000000 5.967142 6.534474 9.147850 4.930576 5.821209 8.158035 8.207158 7.385924 8.195419 7.158632 6.272127 6.677870 6.610899 7.689658 9.521020 7.344296 7.667929 5.951535 9.915732 9.065399 4.675997 3.445859 2.173462 3.923394 1.095432 3.441449 2.181659 7.458108 9.167723 6.746261 8.442921 10.356864 7.861661 7.110977 5.828297 6.790458 5.007876 10.991954 9.593794 2.523654 5.018942 0.000000 4.132198 3.257067 6.384731 5.787503 5.029127 6.503173 6.956785 4.560314 5.731081 6.348116 3.695636 4.381089 3.155255 4.139945 8.297592 3.437396 7.287273 3.742665 9.032480 8.577931 4.747427 3.445516 3.920192 2.174695 3.442687 1.095867 2.180875 6.184137 7.481896 5.136923 4.794124 8.898795 3.658289 7.157807 4.436139 4.770198 3.296480 10.087789 9.356728 5.014177 2.485214 4.349607 0.000000 4.982327 4.673980 8.546502 6.148903 6.219589 8.133349 8.475156 6.586409 7.711807 7.642480 5.205871 6.000282 5.048205 6.469157 9.857423 5.746998 8.413260 4.438909 10.466788 9.806575 5.441675 3.934393 3.441083 3.443868 2.182589 2.180525 1.096050 7.561369 9.132921 6.440293 7.223696 10.565950 6.018729 8.044771 5.866871 5.280880 3.457319 11.557370 10.475795 4.357548 4.337838 2.514611 2.514192 0.000000 C22H17NO4 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 0 0 342.23969999999974 AuxInfo=1/0/N:27,25,26,19,20,23,24,15,17,14,16,6,12,18,22,7,8,10,9,13,11,21,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:44OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s5s7;s1;s8s11;s2s11;s8;s7;s13s14;s10;s1s2;s15;s17s19;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s6;s12;s14;s15;s16;s17;s5;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2769192 0.1497735 0.1071647 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= 19306 NPrTT= 100299 LenC2= 16599 LenP2D= 51876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.45D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1202.21814536604 -1201.99633074346 0.221814622580 -1202.45938245271 -0.463051709254 -1202.50434478031 -0.044962327599 -1202.62860359127 -0.124258810957 -1202.63845915025 -0.009855558988 -1202.64088236430 -0.002423214042 -1202.64119975758 -0.000317393284 -1202.64127616117 -0.000076403586 -1202.64119278813 0.000083373036 -1202.64120065185 -0.000007863720 -1202.64119393235 0.000006719495 -1202.64120298156 -0.000009049209 -1202.64120327535 -0.000000293788 -1202.64120328429 -0.000000008940 -1202.64120328504 -0.000000000747 -1202.64120328520 -0.000000000167 -1202.64120328523 -0.000000000026 -1202.64120328523 -0.000000000002 -1202.64120329 19 1.196820115980e+03 -7.492625727889e+03 2.748361757488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.02D+03 1.41D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.89D+02 3.47D+00. 132 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.66D+00 1.01D-01. 132 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.21D-03 2.25D-03. 112 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.78D-07 2.25D-05. 18 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.73D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.15D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 661 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.083 39.300 237.619 -0.316 19.135 161.643 748.967 92.905 472.793 2.008 69.069 341.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8682.200S 2018-03-25T17:52:18.000+02:00 -18.84037 -18.83468 -18.76322 -18.74037 -14.04502 -10.04009 -10.01060 -10.00306 -10.00226 -9.99776 -9.95419 -9.94587 -9.94484 -9.94320 -9.93598 -9.93122 -9.92534 -9.92410 -9.92357 -9.92345 -9.92257 -9.92063 -9.91806 -9.90452 -9.90261 -9.90099 -9.89790 -1.05656 -0.97317 -0.95982 -0.95355 -0.86560 -0.81694 -0.79265 -0.77479 -0.73412 -0.71945 -0.71174 -0.70561 -0.68998 -0.67155 -0.65659 -0.64247 -0.60150 -0.59635 -0.58926 -0.56499 -0.55775 -0.54658 -0.52779 -0.51707 -0.49723 -0.48993 -0.48743 -0.48300 -0.47241 -0.45911 -0.44290 -0.43529 -0.43160 -0.42835 -0.41858 -0.41258 -0.40261 -0.39938 -0.39474 -0.38799 -0.38562 -0.38086 -0.37496 -0.37274 -0.36686 -0.35782 -0.35192 -0.34898 -0.34094 -0.33688 -0.33561 -0.33275 -0.32576 -0.31884 -0.31409 -0.31205 -0.30384 -0.29374 -0.26925 -0.25390 -0.24213 -0.24078 -0.22645 -0.21400 -0.21104 -0.20716 -0.19537 -0.10986 -0.08233 -0.06709 -0.05263 -0.03665 -0.03282 -0.01864 0.00330 0.00779 0.02732 0.04360 0.06059 0.07204 0.07806 0.08358 0.08659 0.09400 0.10327 0.10604 0.11178 0.11608 0.11858 0.12755 0.13587 0.13805 0.14285 0.14304 0.14536 0.15276 0.15462 0.16140 0.16380 0.17009 0.17075 0.17940 0.18659 0.19338 0.19952 0.20147 0.20338 0.22003 0.22414 0.23086 0.23570 0.24027 0.24264 0.24915 0.25317 0.25747 0.26566 0.27275 0.27939 0.28035 0.28110 0.28700 0.29347 0.29792 0.30181 0.30443 0.30790 0.31717 0.32234 0.32438 0.32718 0.33743 0.34060 0.34412 0.34976 0.35140 0.35508 0.35817 0.36397 0.36631 0.37193 0.37660 0.37938 0.38179 0.38779 0.39266 0.39323 0.39547 0.40296 0.40656 0.40991 0.41312 0.41916 0.42615 0.42884 0.43173 0.44420 0.44833 0.45411 0.45806 0.46317 0.46968 0.48067 0.48397 0.49035 0.50062 0.51084 0.52411 0.52620 0.53516 0.54486 0.55892 0.56775 0.57415 0.58278 0.58854 0.59363 0.60071 0.60415 0.61203 0.62527 0.62905 0.63913 0.64721 0.67497 0.68385 0.69393 0.69826 0.70995 0.71552 0.71891 0.72906 0.73759 0.74519 0.74831 0.76329 0.78977 0.79712 0.81058 0.82421 0.84582 0.85133 0.86695 0.87903 0.89184 0.89628 0.91302 0.91495 0.92210 0.93229 0.93773 0.94343 0.96481 0.96920 0.97246 0.97525 0.98407 1.00459 1.00908 1.02330 1.04650 1.05617 1.06750 1.07828 1.10358 1.10858 1.12119 1.14348 1.15445 1.16698 1.17921 1.19201 1.20626 1.22989 1.24046 1.24469 1.25188 1.29913 1.32447 1.35174 1.37357 1.39081 1.42585 1.44540 1.49496 1.51092 1.69921 1.70789 1.74561 1.74814 22.25169 22.30181 22.35709 22.43605 22.48872 22.49603 22.53389 22.54956 22.55719 22.56770 22.58750 22.58955 22.64219 22.65081 22.65697 22.66990 22.68175 22.69598 22.70081 22.74818 22.77016 22.78654 31.52315 41.51153 41.52198 41.54790 41.55889 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 43 44 O O 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 H H H H H H H H H H H H H H H H H -0.255154 -0.254249 -0.188961 -0.252517 -0.487154 -0.730488 0.380450 0.352856 0.086928 0.306747 0.213782 -0.470614 0.162468 -0.374981 -0.384616 -0.328790 -0.360183 -0.208603 -0.254295 -0.239284 0.115407 0.234565 -0.350814 -0.369081 -0.225512 -0.218855 -0.257574 0.238941 0.260293 0.261651 0.289314 0.233240 0.262748 0.299738 0.330097 0.249673 0.246494 0.228158 0.228327 0.273376 0.252186 0.233556 0.236431 0.234300 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 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 -0.255154 -0.254249 -0.188961 -0.252517 -0.157057 -0.231255 0.380450 0.352856 0.086928 0.306747 0.213782 -0.208963 0.162468 -0.085667 -0.151377 -0.066043 -0.060445 0.287565 -0.026137 -0.010957 0.115407 0.234565 -0.077437 -0.116894 0.008044 0.017576 -0.023274 0.00000 2.17946745e+00 -4.27672052e-01 5.87368670e-01 3.86083323e+02 3.92998108e+01 2.37618958e+02 -3.15500049e-01 1.91351935e+01 1.61643418e+02 -3.9908 -2.2801 -0.0008 -0.0008 -0.0007 7.2306 11.5110 24.2720 40.3355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4296 24.1262 40.3161 41.7886 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