Gaussian 09 GINC-KIMIK2027 CBGUSER 000095658 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30813.inp" -scrdir="/scratch/" chk=000095658.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095658 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 5 10 7 10 18 19 5 7 8 9 6 20 11 12 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 42 43 1.4347 1.43 1.4273 1.4295 1.3609 1.4269 1.5551 1.5454 1.543 1.5366 1.5256 1.1002 1.5273 1.5275 1.0969 1.0974 1.0958 1.0963 1.0948 1.095 1.0993 1.094 1.0895 1.509 1.0984 1.0925 1.0984 1.0897 1.0956 1.0956 1.0949 1.3961 1.3965 1.3949 1.0869 1.3949 1.0869 1.395 1.0847 1.3948 1.0866 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 7 18 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 11 11 12 2 2 2 4 4 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 2 2 13 6 6 6 31 31 32 6 6 6 34 34 35 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 3 3 3 41 41 42 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 10 19 7 8 9 8 9 9 4 6 20 6 20 20 11 12 21 12 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 41 42 43 42 43 43 111.4561 110.9406 117.0804 107.546 111.5059 111.2553 108.6679 108.8783 108.9141 109.9524 106.9036 107.1451 115.2147 108.9448 108.3735 110.6293 110.6268 110.284 110.5453 108.9361 105.6956 110.8936 108.7945 107.4725 111.287 111.1357 107.0948 110.7064 111.9301 111.9411 106.8659 107.4664 107.679 109.0301 112.6092 114.749 105.0528 103.1607 111.3108 112.7234 108.0466 109.1224 108.0878 109.1246 109.6976 113.5166 109.2716 112.1537 105.2074 112.5758 103.306 111.2495 110.8046 111.7664 107.7837 108.084 106.9576 120.1079 120.0953 119.7968 120.1048 120.7096 119.1855 120.0995 120.6995 119.201 120.0026 116.1565 123.8409 120.0037 119.6669 120.3294 119.9771 120.0303 119.9926 111.5554 111.5538 107.168 112.2815 106.9673 106.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 10 10 10 7 7 7 19 19 18 18 18 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 1 1 2 2 30 30 10 10 15 15 10 10 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 10 10 10 7 7 7 10 10 10 18 18 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 20 2 13 30 4 22 23 1 13 30 16 17 41 42 43 1 6 20 1 6 20 1 6 20 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 21 11 12 21 11 12 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 3 17 3 17 3 16 3 16 -57.2104 177.0571 61.0479 60.053 179.4242 -61.3557 57.5034 -65.2068 179.1572 -59.7554 -179.1027 61.652 -0.0018 179.9803 63.2331 -63.2335 -179.9948 53.9814 174.8352 -63.16 -65.0576 55.7962 177.8009 173.132 -66.0141 55.9906 -54.5249 66.7291 -174.0057 66.3163 -172.4296 -53.1645 -175.1853 -53.9313 65.3339 173.9626 -66.9235 54.0818 55.5935 174.7073 -64.2873 -62.8823 56.2315 177.2369 -154.8047 -38.6222 90.0949 -36.4531 79.7295 -151.5535 81.8904 -161.927 -33.21 -178.9249 -56.0791 60.4906 58.5747 -178.5795 -62.0098 -63.737 59.1088 175.6785 41.2664 158.3444 -87.7266 -81.6268 35.4512 149.3802 162.6507 -80.2713 33.6577 -59.5172 -179.4057 61.4065 63.3775 -56.5111 -175.6989 -178.8932 61.2182 -57.9696 118.8572 -61.1309 -118.8797 61.1321 0.0022 -179.986 -179.9839 0.001 0.0043 179.9891 179.9932 0.0077 0.0051 -179.9805 -0.0117 179.9904 -179.9968 0.0053 -0.0069 -179.9973 179.9788 -0.0116 179.9919 0.0098 -0.0103 -179.9924 -179.9826 -0.0005 0.0077 179.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11589 LenP2D= 36930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00254 0.00323 0.00408 0.00453 0.00599 0.00646 0.01266 0.01335 0.01535 0.02140 0.02146 0.02149 0.02153 0.02156 0.02156 0.02157 0.02165 0.02206 0.02221 0.03342 0.03435 0.03889 0.04333 0.04498 0.04823 0.05201 0.05215 0.05277 0.05398 0.05459 0.05523 0.05531 0.05562 0.05655 0.05664 0.05710 0.06581 0.06755 0.07147 0.08860 0.09845 0.10042 0.10207 0.10699 0.11819 0.12472 0.14889 0.15136 0.15191 0.15745 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16033 0.16118 0.16343 0.16934 0.18126 0.19322 0.20509 0.21965 0.22772 0.22879 0.23954 0.24519 0.25030 0.27138 0.27584 0.28261 0.28865 0.29451 0.29990 0.30881 0.31227 0.32879 0.33706 0.33790 0.33836 0.33914 0.33985 0.34037 0.34119 0.34156 0.34178 0.34201 0.34213 0.34224 0.34236 0.34273 0.34315 0.34355 0.34499 0.34678 0.34835 0.35079 0.35174 0.35210 0.35370 0.35639 0.37956 0.38497 0.39377 0.40914 0.41398 0.42252 0.43117 0.46207 0.46330 0.46526 0.48417 0.54713 RFO step: Lambda=-6.26090821D-07. 1 2 3 0.00127696 0.00000107 0.00000000 0.00000097 0.00000033 0.00000033 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.82640 2.76364 2.77979 2.77321 2.65349 2.76735 2.97106 2.95243 2.92165 2.93453 2.93312 2.11456 2.92430 2.92927 2.09428 2.10757 2.08491 2.09073 2.08800 2.08511 2.09314 2.09242 2.07969 2.84278 2.11306 2.09128 2.08930 2.08448 2.09426 2.08932 2.08186 2.66378 2.68290 2.67287 2.07314 2.65236 2.06743 2.67619 2.06694 2.68264 2.06773 2.09307 2.09302 2.07852 1.97370 1.90249 2.05053 1.85964 1.94613 1.96570 1.91577 1.82911 1.94153 1.89910 1.80150 1.88572 2.09113 1.87557 1.90208 2.00138 1.90916 1.85933 1.91197 1.89598 1.88192 1.98556 1.90450 1.83745 1.90808 1.92462 1.90125 1.92818 1.94601 1.92707 1.87954 1.88816 1.89313 1.91633 1.94856 1.96346 1.87737 1.87112 1.88335 1.91535 1.90085 1.89651 1.90112 1.89039 1.95943 1.94573 1.90814 1.96776 1.87604 1.88909 1.87349 1.93135 1.92723 1.93515 1.87907 1.89259 1.89701 2.11200 2.09322 2.07796 2.11462 2.08939 2.07916 2.10472 2.07973 2.09873 2.07891 2.08728 2.11699 2.09200 2.12313 2.06805 2.17471 2.01031 2.09816 1.94310 1.94369 1.83492 1.91228 1.91432 1.91411 -1.03241 3.01183 0.99886 1.09801 -3.10550 -0.96607 1.03938 -1.09631 -3.13465 -1.05489 -3.13440 1.01299 0.00588 -3.13418 1.06673 -1.07309 3.13838 0.91123 2.97540 -1.12655 -1.17886 0.88531 3.06655 2.90729 -1.31172 0.86951 -0.96395 1.16977 -3.02354 1.14570 -3.00377 -0.91390 -3.05100 -0.91729 1.17259 3.07073 -1.12304 0.98278 1.01414 3.10356 -1.07381 -1.00215 1.08727 -3.09009 -2.83862 -0.75812 1.36236 -0.82410 1.25641 -2.90630 1.24504 -2.95764 -0.83716 3.06062 -1.06704 0.96267 0.94726 3.10278 -1.15069 -1.22134 0.93419 2.96390 0.89506 2.96684 -1.23393 -1.25896 0.81282 2.89523 2.97258 -1.23882 0.84359 -1.18462 3.01981 0.91618 1.02282 -1.05593 3.12362 3.08324 1.00449 -1.09914 2.08543 -1.06044 -2.10922 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0.00021 -0.00015 0.00010 -0.00012 0.00012 0.00048 -0.00043 -0.00010 0.00025 -0.00015 0.00011 0.00001 -0.00013 0.00007 0.00017 -0.00024 0.00004 -0.00001 -0.00004 0.00010 -0.00027 0.00017 0.00010 0.00008 -0.00018 0.00013 0.00012 0.00011 -0.00022 -0.00006 -0.00008 0.00001 0.00037 0.00026 -0.00007 0.00007 0.00007 -0.00076 -0.00075 -0.00057 0.00004 -0.00039 0.00008 0.00037 0.00030 -0.00057 -0.00048 -0.00051 -0.00046 -0.00096 -0.00049 -0.00036 -0.00086 -0.00038 0.00042 -0.00008 0.00039 0.00092 0.00099 0.00068 0.00062 0.00068 0.00037 0.00111 0.00118 0.00086 0.00108 0.00124 0.00107 0.00105 0.00122 0.00105 -0.00003 0.00013 -0.00004 -0.00056 -0.00058 -0.00081 -0.00010 -0.00012 -0.00035 0.00040 0.00038 0.00014 -0.00067 -0.00010 -0.00069 -0.00058 -0.00001 -0.00060 -0.00096 -0.00039 -0.00098 -0.00163 -0.00168 -0.00178 -0.00189 -0.00194 -0.00204 -0.00217 -0.00222 -0.00232 -0.00252 -0.00264 -0.00210 -0.00154 -0.00165 -0.00111 -0.00126 -0.00138 -0.00083 -0.00073 -0.00066 -0.00053 -0.00046 -0.00097 -0.00090 0.00009 0.00004 0.00002 -0.00003 -0.00006 -0.00011 0.00000 -0.00004 -0.00003 -0.00010 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00006 -0.00007 0.00001 0.00001 0.00009 0.00008 0.00002 0.00005 -0.00002 2.82707 2.76311 2.77960 2.77330 2.65326 2.76709 2.97043 2.95255 2.92177 2.93427 2.93342 2.11476 2.92448 2.92955 2.09441 2.10771 2.08495 2.09073 2.08812 2.08508 2.09324 2.09239 2.07978 2.84313 2.11326 2.09111 2.08937 2.08474 2.09421 2.08941 2.08197 2.66381 2.68280 2.67286 2.07317 2.65243 2.06745 2.67628 2.06699 2.68266 2.06774 2.09315 2.09310 2.07857 1.97348 1.90287 2.05073 1.85984 1.94579 1.96507 1.91574 1.83001 1.94152 1.89942 1.80105 1.88553 2.09091 1.87573 1.90244 2.00228 1.90874 1.85841 1.91216 1.89607 1.88202 1.98570 1.90453 1.83755 1.90797 1.92465 1.90103 1.92809 1.94586 1.92696 1.87979 1.88826 1.89314 1.91681 1.94854 1.96287 1.87711 1.87136 1.88351 1.91535 1.90124 1.89662 1.90104 1.89021 1.95918 1.94614 1.90769 1.96767 1.87603 1.88902 1.87371 1.93120 1.92733 1.93503 1.87919 1.89307 1.89658 2.11189 2.09347 2.07781 2.11474 2.08941 2.07904 2.10479 2.07991 2.09848 2.07895 2.08728 2.11695 2.09211 2.12286 2.06821 2.17482 2.01039 2.09798 1.94323 1.94381 1.83503 1.91206 1.91426 1.91403 -1.03241 3.01220 0.99912 1.09794 -3.10542 -0.96600 1.03862 -1.09706 -3.13522 -1.05484 -3.13479 1.01306 0.00625 -3.13388 1.06616 -1.07357 3.13787 0.91076 2.97444 -1.12703 -1.17922 0.88445 3.06617 2.90771 -1.31181 0.86991 -0.96302 1.17076 -3.02286 1.14632 -3.00308 -0.91352 -3.04990 -0.91611 1.17345 3.07180 -1.12180 0.98386 1.01519 3.10477 -1.07275 -1.00218 1.08740 -3.09013 -2.83919 -0.75870 1.36155 -0.82420 1.25628 -2.90665 1.24543 -2.95727 -0.83702 3.05994 -1.06714 0.96198 0.94667 3.10278 -1.15129 -1.22230 0.93380 2.96292 0.89343 2.96516 -1.23571 -1.26085 0.81088 2.89320 2.97041 -1.24104 0.84127 -1.18715 3.01717 0.91409 1.02128 -1.05759 3.12251 3.08198 1.00311 -1.09997 2.08470 -1.06110 -2.10975 1.02763 -0.01661 3.12078 3.13622 -0.00281 -0.00120 -3.14023 -3.13630 0.00116 0.00117 3.13862 0.00014 -3.13966 3.13918 -0.00062 -0.00008 3.13928 -3.13749 0.00187 -3.13909 0.00097 0.00068 3.14074 3.13919 -0.00100 -0.00023 -3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000034 0.005572 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.711338e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 5 10 7 10 18 19 5 7 8 9 6 20 11 12 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 42 43 1.4957 1.4625 1.471 1.4675 1.4042 1.4644 1.5722 1.5624 1.5461 1.5529 1.5521 1.119 1.5475 1.5501 1.1082 1.1153 1.1033 1.1064 1.1049 1.1034 1.1076 1.1073 1.1005 1.5043 1.1182 1.1067 1.1056 1.1031 1.1082 1.1056 1.1017 1.4096 1.4197 1.4144 1.0971 1.4036 1.094 1.4162 1.0938 1.4196 1.0942 1.1076 1.1076 1.0999 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 7 18 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 11 11 12 2 2 2 4 4 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 2 2 13 6 6 6 31 31 32 6 6 6 34 34 35 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 3 3 3 41 41 42 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 10 19 7 8 9 8 9 9 4 6 20 6 20 20 11 12 21 12 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 41 42 43 42 43 43 113.0847 109.0045 117.4866 106.5496 111.5052 112.6265 109.7654 104.8 111.2413 108.8107 103.2186 108.044 119.813 107.4624 108.9809 114.6707 109.3867 106.532 109.548 108.6315 107.8263 113.7642 109.1196 105.2783 109.3246 110.2724 108.9336 110.4765 111.498 110.413 107.6896 108.1836 108.4686 109.7974 111.6441 112.498 107.5652 107.207 107.9082 109.7413 108.9105 108.6618 108.926 108.3115 112.267 111.4823 109.3286 112.7445 107.4892 108.237 107.3433 110.6582 110.4219 110.8759 107.6627 108.4372 108.6907 121.0084 119.933 119.0582 121.159 119.7135 119.1274 120.5914 119.1599 120.2483 119.1128 119.5925 121.2946 119.863 121.6464 118.4905 124.6019 115.1824 120.2156 111.3312 111.3653 105.1331 109.5656 109.6825 109.6703 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 10 5 5 5 10 10 10 7 7 7 19 19 18 18 18 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 1 1 2 2 30 30 10 10 15 15 10 10 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 10 10 10 7 7 7 10 10 10 18 18 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 20 2 13 30 4 22 23 1 13 30 16 17 41 42 43 1 6 20 1 6 20 1 6 20 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 21 11 12 21 11 12 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 3 17 3 17 3 16 3 -59.153 172.5652 57.2305 62.9115 -177.9318 -55.352 59.5519 -62.8142 -179.6023 -60.4405 -179.5877 58.0399 0.3368 -179.5752 61.1191 -61.4837 179.8161 52.2095 170.4779 -64.5463 -67.5437 50.7247 175.7005 166.5753 -75.1563 49.8195 -55.2301 67.023 -173.2362 65.6438 -172.1032 -52.3623 -174.8097 -52.5567 67.1842 175.9396 -64.3455 56.3094 58.1057 177.8206 -61.5245 -57.4189 62.296 -177.0491 -162.6412 -43.4371 78.0577 -47.2174 71.9867 -166.5185 71.3354 -169.4605 -47.9657 175.3605 -61.137 55.1571 54.2739 177.7764 -65.9295 -69.9776 53.525 169.8191 51.283 169.9876 -70.6991 -72.1332 46.5714 165.8846 170.3161 -70.9793 48.334 -67.8738 173.0224 52.4933 58.6032 -60.5005 178.9704 176.6568 57.5531 -62.976 119.4864 -60.7588 -120.8494 58.9054 -0.8957 178.859 179.6869 -0.163 -0.07 -179.9199 -179.693 0.0724 0.0665 179.832 0.0098 -179.8832 179.8604 -0.0326 -0.0031 179.867 -179.7659 0.1042 -179.853 0.0549 0.0382 179.946 179.8579 -0.0584 -0.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380694 0.000000 6.255004 6.256028 0.000000 2.449344 2.449299 8.227608 0.000000 1.434709 2.837027 7.674842 1.555069 0.000000 2.378819 4.242735 8.419426 2.601377 1.525626 0.000000 2.820601 1.427332 7.666609 1.545450 2.501139 3.906596 0.000000 3.010062 2.973767 8.206590 1.543011 2.560940 3.068369 2.509155 0.000000 3.804331 3.777132 9.731378 1.536557 2.551807 3.158753 2.507213 2.505785 0.000000 1.429968 1.429549 5.662633 2.827201 2.367296 3.680867 2.353591 3.536854 4.198218 0.000000 3.742392 5.212581 9.912171 3.059004 2.510353 1.527256 4.485694 3.619377 2.818567 4.873389 0.000000 2.809381 5.074435 8.192530 3.934024 2.510510 1.527493 5.002180 4.467564 4.540674 4.119573 2.510612 0.000000 2.378835 2.379121 4.153627 4.199338 3.679707 4.749933 3.668500 4.566735 5.647686 1.509006 6.110387 4.905935 0.000000 3.453553 3.453964 3.658383 5.344526 4.684248 5.747123 4.674519 5.895892 6.692695 2.517892 7.078730 5.638491 1.396099 0.000000 2.959155 2.959737 3.658655 4.654559 4.302989 5.144894 4.292658 4.550230 6.185298 2.518074 6.571599 5.379732 1.396498 2.415981 0.000000 4.612043 4.612783 2.386505 6.593939 5.939803 6.882077 5.930901 6.962742 7.999254 3.801154 8.286721 6.659924 2.418331 1.394877 2.789707 0.000000 4.254525 4.255287 2.386996 6.048210 5.644042 6.387830 5.634785 5.867077 7.579813 3.801282 7.857997 6.442433 2.418590 2.789782 1.394851 2.416008 0.000000 4.935492 4.936318 1.360925 6.891276 6.343442 7.159062 6.334539 6.950622 8.385720 4.301708 8.630855 7.015178 2.792701 2.416153 2.415997 1.395020 1.394850 0.000000 7.124162 7.125310 1.426862 9.158438 8.516183 9.306899 8.508418 9.313381 10.615212 6.438354 10.776860 8.948375 4.967968 4.102855 4.793267 2.708229 3.671096 2.378250 0.000000 2.049250 3.200315 8.008584 2.177048 1.100186 2.143848 2.743210 3.502759 2.750268 2.594192 2.760962 2.722458 3.969997 4.707679 4.873824 6.042644 6.173000 6.669867 8.694312 0.000000 2.635954 4.420850 8.280426 2.876783 2.165907 1.096942 4.229263 2.750974 3.594106 3.990981 2.150142 2.107864 4.867074 6.001994 4.956295 7.014231 6.143389 7.075277 9.291674 3.060381 0.000000 3.249793 2.061773 8.036892 2.196403 2.804822 4.259214 1.097421 3.476881 2.714306 2.636472 4.690900 5.197574 4.005353 4.744443 4.901873 6.076103 6.199765 6.699545 8.724277 2.594495 4.813739 0.000000 3.805778 2.043834 8.196067 2.193276 3.473119 4.759176 1.095796 2.704940 2.803700 3.287297 5.187777 5.975000 4.422544 5.441183 4.862886 6.610785 6.143507 6.911679 9.082108 3.773814 4.953622 1.764111 0.000000 3.958640 3.312064 8.726991 2.186087 3.514165 4.109818 2.716732 1.096297 2.775657 4.215017 4.458857 5.543363 5.201829 6.521486 5.120856 7.558035 6.388790 7.501198 9.856110 4.338283 3.802602 3.705056 2.450329 0.000000 3.507940 3.992315 8.877926 2.200287 2.886718 2.820138 3.481664 1.094795 2.739626 4.341244 3.145815 4.253628 5.344175 6.671419 5.257126 7.712979 6.528370 7.651598 10.013779 3.860900 2.283805 4.345844 3.711066 1.759798 0.000000 2.678709 2.706709 7.247692 2.200613 2.786140 3.322912 2.805715 1.095044 3.478196 3.161361 4.239801 4.494797 3.880870 5.265039 3.621368 6.197419 4.878680 6.037305 8.414191 3.807395 2.837976 3.841217 3.084764 1.766815 1.768005 0.000000 4.553805 3.944833 10.133042 2.161255 3.457105 4.224827 2.551455 2.918828 1.099307 4.670747 3.892473 5.609443 6.090658 7.118505 6.611608 8.414411 7.990111 8.797049 11.014558 3.601035 4.582437 2.709271 2.425708 2.772698 3.320909 3.899392 0.000000 4.023807 4.195857 10.031853 2.202368 2.681088 3.274996 2.944405 3.462957 1.094025 4.384613 2.749152 4.424908 5.886639 6.763899 6.624663 8.124964 8.009419 8.672782 10.801011 2.438703 3.988417 2.744346 3.416708 3.836426 3.666884 4.337160 1.740705 0.000000 4.381794 4.620486 10.388966 2.224826 3.101547 3.214122 3.446095 2.628163 1.089542 5.006651 2.540068 4.662650 6.393815 7.515711 6.779696 8.781095 8.160018 9.064173 11.343451 3.464669 3.459601 3.785347 3.635072 2.859209 2.430870 3.684187 1.714931 1.802884 0.000000 2.068928 2.068594 6.120852 3.216549 2.624655 3.988730 2.613086 4.271337 4.322728 1.098434 5.014395 4.267833 2.145001 2.585399 3.417919 3.978227 4.563362 4.785131 6.686123 2.365964 4.549034 2.415812 3.602180 4.922626 5.044777 4.094977 4.776160 4.242984 5.239803 0.000000 4.025340 5.271232 10.239634 3.173264 2.673098 2.204024 4.394133 4.110663 2.624981 4.943387 1.092537 2.979673 6.292795 7.136315 6.953804 8.422875 8.268856 8.925838 11.005875 2.494950 3.072945 4.346129 5.113101 4.854308 3.847930 4.812857 3.635073 2.142363 2.584428 4.856181 0.000000 4.505536 6.208936 10.493893 4.134795 3.428929 2.155569 5.560864 4.567695 3.880360 5.737794 1.098448 2.567006 6.872319 7.782056 7.292810 8.932309 8.509530 9.258203 11.338334 3.616131 2.613730 5.743516 6.281195 5.424028 3.950579 5.106108 4.931290 3.733860 3.479863 5.859477 1.740640 0.000000 4.243962 5.396650 10.369846 3.043585 3.011942 2.185182 4.554216 3.260675 2.582058 5.319131 1.089673 3.416248 6.568317 7.661364 6.883389 8.855800 8.192092 9.090327 11.325961 3.462271 2.369587 4.907941 5.054995 3.936069 2.586011 4.034428 3.540420 2.830344 1.916487 5.590894 1.815244 1.716082 0.000000 3.181455 5.298641 8.496328 4.242706 2.768329 2.178666 5.146673 5.085466 4.684145 4.264254 2.798827 1.095583 5.129237 5.656478 5.845954 6.745965 6.905718 7.304578 9.107125 2.522427 3.041108 5.107813 6.173229 6.117677 4.986649 5.203817 5.726055 4.314616 4.941001 4.125756 2.862141 2.847585 3.850542 0.000000 3.815465 6.081718 8.937586 4.761368 3.469120 2.173129 5.963334 5.110066 5.211117 5.172632 2.737370 1.095633 5.886203 6.621489 6.227707 7.559055 7.216737 7.826879 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-279.7681 35.5652 15.9154 38.4502 4.2847 -1466.5987 -1364.1089 -321.4086 -13.7714 -0.5270 -3.3718 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396296 0.000000 6.351191 6.344752 0.000000 2.495063 2.541074 8.399991 0.000000 1.495664 2.923196 7.835356 1.572220 0.000000 2.389108 4.332211 8.480611 2.703240 1.552140 0.000000 2.810044 1.471000 7.790726 1.562358 2.512410 3.976542 0.000000 3.064099 3.079820 8.423908 1.546073 2.577671 3.146760 2.542639 0.000000 3.878065 3.821550 9.889054 1.552888 2.600369 3.395668 2.468184 2.557628 0.000000 1.462458 1.467517 5.737320 2.933859 2.468011 3.741719 2.392361 3.670195 4.269341 0.000000 3.825056 5.421855 10.021770 3.236797 2.609392 1.547473 4.696919 3.661438 3.218310 5.051740 0.000000 2.829215 5.118043 8.232247 4.012272 2.531648 1.550102 5.016056 4.588699 4.710650 4.118888 2.530358 0.000000 2.414087 2.418408 4.233740 4.312792 3.776980 4.784584 3.720769 4.734443 5.729182 1.504333 6.235735 4.889044 0.000000 3.511914 3.525886 3.760233 5.470186 4.791861 5.775324 4.752572 6.072192 6.769503 2.536702 7.216163 5.583771 1.409611 0.000000 2.997230 2.984291 3.683211 4.785977 4.416884 5.200256 4.354526 4.745547 6.312507 2.531811 6.675848 5.424775 1.419730 2.438577 0.000000 4.691969 4.699695 2.497144 6.746936 6.071404 6.924731 6.033522 7.176034 8.108591 3.841109 8.419158 6.629154 2.459840 1.414420 2.831178 0.000000 4.304458 4.292351 2.383960 6.188128 5.765394 6.437574 5.710411 6.072986 7.715919 3.825027 7.945843 6.484475 2.452315 2.818770 1.403569 2.458516 0.000000 5.006135 5.002932 1.404164 7.045543 6.476761 7.206618 6.431048 7.170059 8.516985 4.337246 8.737745 7.024048 2.832958 2.440340 2.443255 1.416181 1.419594 0.000000 7.325562 7.321646 1.464418 9.433620 8.781478 9.460392 8.740994 9.620272 10.867389 6.617182 10.998194 9.058505 5.138742 4.300598 4.894026 2.887356 3.725615 2.452411 0.000000 2.127418 3.287352 8.182146 2.186280 1.118974 2.188845 2.746804 3.520669 2.738028 2.688488 2.939740 2.706683 4.059028 4.809140 4.983330 6.166746 6.292827 6.799195 8.979144 0.000000 2.522514 4.417588 8.191338 2.970762 2.148555 1.108244 4.254376 2.849661 3.887862 3.943821 2.172253 2.163984 4.780314 5.907184 4.884413 6.928291 6.061273 6.989107 9.286027 3.072576 0.000000 3.233960 2.117169 8.162014 2.199556 2.793121 4.305694 1.115280 3.504506 2.619253 2.656140 4.921299 5.153440 4.036833 4.800420 4.952045 6.156707 6.264800 6.779933 8.962981 2.557478 4.823500 0.000000 3.795115 2.058250 8.313204 2.202883 3.487710 4.847138 1.103287 2.727151 2.757151 3.320724 5.412090 6.013485 4.474193 5.521248 4.920340 6.716466 6.216056 7.008732 9.305062 3.781392 5.009635 1.805436 0.000000 4.021600 3.434727 8.976329 2.193434 3.540611 4.205046 2.772085 1.106367 2.789644 4.361616 4.530841 5.671408 5.392842 6.725371 5.341212 7.803439 6.625835 7.754309 10.193307 4.358830 3.927156 3.756092 2.495192 0.000000 3.551213 4.095614 9.085341 2.205281 2.877835 2.876953 3.519480 1.104923 2.843669 4.461716 3.090577 4.381249 5.498478 6.828631 5.449907 7.910027 6.733924 7.863056 10.304196 3.854252 2.429638 4.367706 3.754503 1.785444 0.000000 2.704931 2.763472 7.455361 2.190391 2.795946 3.360659 2.798088 1.103390 3.517313 3.266608 4.236367 4.603475 4.040611 5.435059 3.812197 6.408846 5.081490 6.254811 8.705534 3.827788 2.841458 3.842527 3.060687 1.789811 1.791856 0.000000 4.635992 4.012886 10.294722 2.191684 3.534805 4.442739 2.577770 2.896983 1.107643 4.779311 4.269920 5.784161 6.197405 7.244141 6.728145 8.561579 8.114115 8.939283 11.286553 3.672362 4.821456 2.749861 2.410240 2.692192 3.338184 3.867112 0.000000 4.087781 4.154571 10.112898 2.214925 2.753427 3.593288 2.819726 3.522723 1.107261 4.380396 3.357160 4.644039 5.883786 6.743625 6.680808 8.135056 8.070699 8.715573 10.973921 2.426747 4.339415 2.514812 3.284891 3.848102 3.805522 4.373613 1.786942 0.000000 4.401548 4.709519 10.569825 2.220475 3.029811 3.314323 3.454587 2.751391 1.100524 5.062363 2.699310 4.704202 6.479116 7.573653 6.948199 8.885229 8.342130 9.218880 11.598684 3.296758 3.729867 3.699470 3.698770 3.007219 2.595976 3.798653 1.777425 1.785100 0.000000 2.106098 2.105959 6.272605 3.257523 2.673982 4.014853 2.603531 4.345824 4.297149 1.118184 5.184262 4.212787 2.188183 2.659934 3.475824 4.072489 4.639456 4.877060 6.952811 2.406199 4.487265 2.370869 3.594858 5.008333 5.104096 4.160451 4.825610 4.124922 5.167689 0.000000 4.191908 5.613757 10.466124 3.431916 2.827734 2.207636 4.733401 4.225694 3.055518 5.231125 1.106656 2.894662 6.523959 7.378849 7.164787 8.658575 8.464076 9.138684 11.348940 2.732591 3.101081 4.710164 5.470170 5.005285 3.835353 4.899454 4.109757 2.841055 2.636761 5.130795 0.000000 4.567788 6.384947 10.515855 4.296243 3.540659 2.179361 5.760129 4.552879 4.301149 5.895210 1.105611 2.653659 6.954445 7.890587 7.319424 9.017669 8.507620 9.290263 11.483145 3.856072 2.572665 5.993820 6.486340 5.436054 3.834279 5.027591 5.330713 4.412291 3.681143 6.048155 1.783948 0.000000 4.241531 5.478052 10.433585 3.074200 2.991595 2.220656 4.619909 3.187622 2.859736 5.393518 1.103060 3.502000 6.618306 7.724185 6.932113 8.929619 8.236905 9.151465 11.495292 3.495209 2.477278 4.985209 5.136118 3.887262 2.444397 3.936472 3.767092 3.289917 2.072112 5.637407 1.790382 1.779384 0.000000 3.360039 5.457073 8.763432 4.322259 2.847578 2.200704 5.214543 5.189758 4.766194 4.422545 2.769888 1.108232 5.301422 5.815063 6.064157 6.934556 7.136309 7.524350 9.463003 2.567120 3.093990 5.114921 6.246709 6.218144 5.051424 5.339459 5.850041 4.442159 4.815762 4.228919 2.694425 2.930553 3.838459 0.000000 3.772336 6.098869 8.807196 4.870056 3.498112 2.195730 5.999974 5.228041 5.490578 5.126863 2.780752 1.105622 5.776923 6.468459 6.151382 7.400436 7.113256 7.687354 9.648635 3.760176 2.487974 6.201646 6.950764 6.310320 4.818858 5.229744 6.573939 5.485178 5.297784 5.293013 3.294542 2.445700 3.728350 1.787209 0.000000 2.407022 4.777319 7.185969 4.247475 2.722003 2.198538 4.990054 4.780349 5.215964 3.590822 3.498812 1.101674 4.081069 4.682097 4.600691 5.630096 5.552144 6.009236 7.984912 2.941545 2.528453 5.161344 6.022776 5.871544 4.752732 4.556195 6.224508 5.181553 5.381760 3.762423 3.880490 3.698402 4.370574 1.792800 1.793529 0.000000 3.774136 3.796352 4.659500 5.567468 4.826203 5.877541 4.796602 6.418871 6.695464 2.749040 7.219178 5.593238 2.173375 1.097061 3.434832 2.171340 3.915826 3.431714 4.956145 4.587591 6.206145 4.588795 5.624144 7.076867 7.174379 5.942699 7.184342 6.493271 7.546290 2.400597 7.218387 7.916946 7.799387 5.611729 6.540220 4.773406 0.000000 2.863357 2.836863 4.554346 4.287361 4.126703 4.816700 4.053691 3.944576 5.833058 2.725783 6.214119 5.297622 2.173977 3.426589 1.094036 3.925179 2.171172 3.437959 5.859165 4.893277 4.334125 4.852262 4.509741 4.500047 4.608717 2.921229 6.213802 6.362310 6.372809 3.816718 6.811518 6.861362 6.326534 6.052264 5.962847 4.621427 4.334332 0.000000 5.590180 5.601347 2.790493 7.642263 6.908036 7.758314 6.876871 8.177622 8.935850 4.709396 9.228698 7.329540 3.443481 2.173682 3.924847 1.093777 3.457563 2.193427 2.586522 6.873945 7.843758 6.869795 7.571910 8.807722 8.913323 7.453027 9.392335 8.863938 9.740868 4.742773 9.390789 9.806204 9.802981 7.522823 8.092161 6.321669 2.488565 5.018799 0.000000 5.040841 5.021980 2.557748 6.792900 6.463976 7.012125 6.406567 6.443083 8.338422 4.716032 8.491336 7.127333 3.453847 3.912677 2.186054 3.438197 1.094193 2.166657 4.019101 7.108723 6.484201 7.076037 6.810112 6.931383 7.036863 5.381016 8.701604 8.799059 8.891679 5.617199 9.109880 8.999674 8.702916 7.880294 7.651702 6.225219 5.009689 2.528821 4.348889 0.000000 7.507076 7.211124 2.133386 9.468129 8.911676 9.745638 8.614364 9.754554 10.844007 6.608584 11.258706 9.412515 5.188072 4.224254 5.121787 2.873223 4.092726 2.775230 1.107604 9.025744 9.652007 8.752044 9.124564 10.259247 10.524890 8.893772 11.188426 10.903076 11.652717 6.838995 11.529016 11.826547 11.736670 9.735760 10.098940 8.369746 4.747422 6.124403 2.382494 4.514388 0.000000 7.221841 7.514761 2.133788 9.468481 8.651043 9.235136 8.872525 9.756745 10.870311 6.618593 10.762146 8.662698 5.195378 4.228458 5.129743 2.874316 4.099156 2.778319 1.107578 8.772543 9.129570 9.019263 9.545237 10.424415 10.379883 8.884271 11.379622 10.897301 11.571804 6.853288 11.075142 11.182425 11.352309 9.003256 9.209438 7.572772 4.751166 6.134435 2.378760 4.521511 1.809741 0.000000 8.270359 8.263073 2.048247 10.373326 9.745203 10.367648 9.703255 10.460649 11.834982 7.613184 11.912797 9.966222 6.117805 5.366736 5.715340 3.960022 4.431899 3.329036 1.099907 9.996788 10.122216 9.978164 10.225476 11.009911 11.121097 9.501405 12.241023 11.986818 12.542263 8.005898 12.313876 12.363116 12.388081 10.420511 10.496660 8.884939 6.052621 6.602538 3.680366 4.484071 1.804778 1.804621 0.000000 0.8324419 0.1645711 0.1522955 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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11522 LenP2D= 36545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.211306911520 -848.335088936363 -0.123782024843 -848.591980591617 -0.256891655254 -848.595069903897 -0.003089312280 -848.604558437000 -0.009488533102 -848.605416558581 -0.000858121581 -848.605448450294 -0.000031891713 -848.605453783340 -0.000005333047 -848.605509691764 -0.000055908424 -848.605509982172 -0.000000290408 -848.605510054195 -0.000000072023 -848.605510254520 -0.000000200325 -848.605510260537 -0.000000006017 -848.605510260865 -0.000000000328 -848.605510260929 -0.000000000064 -848.605510260935 -0.000000000006 -848.605510261 16 8.456133515242e+02 -5.009089652652e+03 1.799698700096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86455726e-01 -1.28165882e-01 8.99238726e-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 8 8 8 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 1 1 1 1 1 1 1 -0.014462626 -0.008746772 -0.014901962 -0.017219277 0.014234521 -0.012992656 -0.018165685 0.000296825 -0.030734983 0.009522335 0.000658073 -0.007692565 0.015421898 0.001977011 -0.007689872 0.000670414 -0.005424266 0.002134844 0.016344235 0.001695019 0.002190759 -0.002707194 -0.000949385 -0.001359309 -0.000855364 0.024257498 0.006758567 -0.029865802 -0.005680407 0.001117151 0.009677264 -0.022552667 -0.008280087 -0.005485119 -0.005725454 0.000834335 0.017633584 0.002002292 0.010444543 0.003378546 0.000435352 0.000337363 -0.001345135 0.000565143 -0.008681075 0.007527232 -0.000897713 0.020039636 0.002665825 0.002212059 -0.016452331 0.004196221 -0.000929724 0.014928280 -0.019735541 -0.003319710 0.000770833 0.005528441 0.000892032 0.012281142 -0.001670039 0.005374188 -0.006097311 0.004776645 -0.002583810 0.011997543 0.000289744 0.003996661 -0.003878401 0.001762543 0.006626136 -0.000250261 0.004475241 -0.004698864 -0.002056959 -0.005630138 -0.001085078 -0.000296468 -0.001533694 0.009532329 0.001559685 0.003111779 -0.004939028 0.004011382 0.001583551 -0.006654384 -0.001635986 0.005526139 -0.000542973 0.013389615 0.001707640 0.005236522 0.003858997 0.000131120 -0.008379315 -0.000252698 0.004218802 0.008319185 0.000925490 0.000637949 -0.001432901 0.007897702 0.004690939 -0.004563589 -0.002555234 -0.005655156 0.001828871 0.000367240 0.003132987 -0.000062096 0.005861505 0.004460177 0.001031264 -0.001994690 -0.006795748 -0.001141274 0.000426697 -0.004388190 -0.000224261 -0.004448063 0.002048195 0.003487370 0.008413452 0.003336111 -0.004281267 0.007628847 -0.002940851 0.000156587 -0.005924700 0.030734983 0.008411798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.630217326523 -848.630398494666 -0.000181168142 -848.630398195784 0.000000298881 -848.630233754476 0.000164441308 -848.630233930648 -0.000000176172 -848.630234010662 -0.000000080014 -848.630234207840 -0.000000197178 -848.630234218835 -0.000000010995 -848.630234219189 -0.000000000354 -848.630234219264 -0.000000000075 -848.630234219254 0.000000000010 -848.630234219 11 8.443277655202e+02 -4.954247662428e+03 1.773172454274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.789704 -18.760549 -18.758346 -9.989624 -9.961344 -9.949083 -9.946986 -9.939157 -9.917246 -9.906488 -9.903441 -9.902601 -9.900284 -9.899737 -9.897272 -9.888873 -9.882685 -9.877267 -9.870416 -0.964986 -0.964235 -0.899014 -0.775213 -0.750810 -0.708682 -0.693955 -0.675189 -0.647371 -0.619801 -0.617108 -0.604802 -0.601386 -0.568526 -0.550888 -0.524420 -0.507090 -0.484202 -0.476561 -0.445975 -0.441083 -0.436117 -0.416904 -0.410366 -0.407006 -0.399877 -0.394999 -0.381211 -0.376213 -0.373088 -0.366312 -0.360469 -0.359349 -0.342839 -0.339094 -0.331429 -0.329395 -0.325160 -0.316642 -0.315454 -0.307113 -0.294222 -0.292252 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0.851282 0.863873 0.879052 0.891385 0.910298 0.915657 0.926900 0.931546 0.955529 0.969299 0.977475 0.987514 0.997491 1.018980 1.036050 1.042548 1.048578 1.052299 1.056405 1.065449 1.069492 1.081483 1.084778 1.099355 1.111833 1.119392 1.141328 1.155523 1.166996 1.172610 1.184545 1.202922 1.212136 1.235598 1.244487 1.261181 1.282124 1.306298 1.317623 1.343282 1.355816 1.373406 1.452869 1.484614 1.513994 1.767270 1.785178 1.880130 22.323434 22.470866 22.513439 22.529622 22.559233 22.576591 22.600065 22.611700 22.623555 22.653332 22.662469 22.672860 22.698653 22.706915 22.731543 22.795042 41.551258 41.559779 41.598398 29.116514 29.116668 29.116374 15.959407 15.957216 15.958341 15.959325 15.957551 15.959476 15.954555 15.954582 15.953293 15.958672 15.954496 15.954380 15.956131 15.956809 15.956137 15.956662 2.534558 2.310107 2.671191 1.524090 1.444016 1.404220 1.685620 1.608858 1.616549 1.406813 1.512248 1.477624 1.534094 1.723868 1.441103 1.499782 1.432661 1.282467 1.380674 1.538199 1.408026 1.382376 1.116705 1.157499 1.261014 1.271643 1.224709 1.208933 1.179730 1.202255 1.187454 1.384725 1.279907 1.054649 1.218463 1.092624 1.078633 1.352647 1.337988 1.345569 1.530132 1.347182 1.337999 1.512668 1.291793 2.016020 1.569451 1.887539 1.872294 1.160232 2.134040 2.305796 1.767856 1.404146 1.723257 1.880050 1.787721 1.206276 1.982459 1.252932 1.171550 1.199660 1.488558 1.332968 1.285957 1.445744 1.177910 1.217187 1.495198 1.246380 1.225592 1.290131 1.286672 1.334688 1.347791 1.435822 1.374073 1.192007 1.520394 1.251721 1.416969 1.449097 1.390881 1.727974 1.428425 1.217694 1.687539 1.335186 1.267581 1.135463 1.467126 1.131454 1.544343 1.513329 1.319543 1.563870 1.532379 1.512772 1.486108 1.632228 1.619846 1.560731 1.471459 1.909624 1.519749 1.548967 1.678305 1.495234 1.479446 1.514669 1.611467 1.720909 1.679557 1.885299 1.756714 1.793961 1.990185 1.657142 1.889390 1.946093 1.979894 2.350354 2.190675 2.097435 1.765525 2.106957 1.673916 2.249340 1.871255 1.892843 2.005404 2.062246 2.250755 1.701434 1.976008 2.035030 2.180030 2.075719 1.921094 2.118531 2.178139 3.233435 2.096280 2.543670 2.039512 2.208198 2.142584 2.221275 2.426863 2.739353 2.373217 2.858135 2.669135 2.933958 2.864062 2.849639 2.888098 2.849837 2.843254 2.898409 2.953163 2.933745 2.996130 2.905244 2.944243 2.849718 2.767924 2.754292 2.651736 2.926801 2.796687 2.795087 2.829684 2.867409 2.723179 2.793645 3.020618 2.664837 2.632099 2.750221 2.733147 2.699752 2.737747 2.869899 2.625104 2.690758 2.705048 2.821435 2.920510 2.746075 2.859202 3.053024 3.032174 2.783373 3.004875 3.140543 3.109177 5.284229 5.374001 5.276820 57.405630 57.414072 57.391847 57.409351 57.406934 57.405731 57.401547 57.400989 57.394377 57.392376 57.397776 57.392694 57.380153 57.388323 57.399226 57.383877 105.842841 105.841829 105.845878 8.443277655202D+02 PT2596.600S 2017-06-20T17:19:27.000+02:00 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 43 O O O 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 H H H H H H H -0.243939 -0.204643 -0.235538 0.387687 -0.096266 -0.103477 -0.443788 -0.758543 -0.802619 -0.203284 -0.730532 -0.750493 0.547066 -0.538342 -0.320471 -0.380528 -0.361104 0.347683 -0.565521 0.207941 0.244270 0.197641 0.241876 0.208605 0.216696 0.255278 0.226566 0.217345 0.232314 0.204579 0.217520 0.225261 0.214072 0.201058 0.211228 0.258658 0.231267 0.251019 0.248011 0.249688 0.223249 0.222954 0.249553 0.00000 -9.94908 -9.94699 -9.93916 -9.91725 -9.90649 -9.90344 -9.90260 -9.90028 -9.89974 -9.89727 -9.88887 -9.88269 -9.87727 -9.87042 -0.96499 -0.96424 -0.89901 -0.77521 -0.75081 -0.70868 -0.69396 -0.67519 -0.64737 -0.61980 -0.61711 -0.60480 -0.60139 -0.56853 -0.55089 -0.52442 -0.50709 -0.48420 -0.47656 -0.44597 -0.44108 -0.43612 -0.41690 -0.41037 -0.40701 -0.39988 -0.39500 -0.38121 -0.37621 -0.37309 -0.36631 -0.36047 -0.35935 -0.34284 -0.33909 -0.33143 -0.32940 -0.32516 -0.31664 -0.31545 -0.30711 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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 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 -18.78970 -18.76055 -18.75835 -9.98962 -9.96134 -9.94908 -9.94699 -9.93916 -9.91725 -9.90649 -9.90344 -9.90260 -9.90028 -9.89974 -9.89727 -9.88887 -9.88269 -9.87727 -9.87042 -0.96499 -0.96424 -0.89901 -0.77521 -0.75081 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0.74569 -0.47200 -0.24755 -0.70007 -0.54522 -0.26995 0.50536 0.06712 0.07259 -0.08374 0.09157 0.05111 -0.31907 0.11817 -0.01392 -0.02451 -0.12049 -0.01720 -0.00894 -0.00696 -0.01493 -0.00170 0.00090 -0.02156 0.00588 0.02181 0.00711 0.00058 0.04363 0.05534 -0.00226 -0.00848 -0.01364 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85926 0.94421 0.94083 0.97018 1.18593 1.24579 0.21747 0.37273 0.40709 1.13244 0.85926 0.94984 0.91541 1.02730 1.07857 1.29521 0.26714 0.26484 0.43717 1.13233 0.85936 0.94565 0.90142 0.97660 1.29754 1.15419 0.17574 0.46754 0.35493 1.17438 0.81400 0.72577 0.47790 0.85219 0.85182 0.86315 -0.02955 0.00968 -0.07526 1.17454 0.81385 0.74063 0.60300 0.69393 0.90049 0.91677 -0.00018 0.03831 0.15749 1.17433 0.81408 0.72499 0.57193 0.85724 0.84728 0.90764 0.00911 0.05212 0.15090 1.17445 0.81399 0.74213 0.64123 0.71865 0.92943 0.92756 0.06284 0.21055 0.18596 1.17423 0.81425 0.72245 0.71628 0.93490 0.91641 0.85932 0.24767 0.21453 0.13574 1.17424 0.81426 0.72194 0.72617 0.87880 0.91841 0.91159 0.16570 0.21566 0.23345 1.17454 0.81386 0.75546 0.62047 0.88068 0.70572 0.90462 0.04860 0.05665 0.21585 1.17425 0.81431 0.72381 0.70486 0.86698 0.92246 0.91500 0.14514 0.21647 0.23108 1.17426 0.81429 0.72410 0.70336 0.93287 0.87193 0.89828 0.24594 0.16801 0.19691 1.17430 0.81394 0.75299 0.39942 0.89055 0.81105 0.91526 -0.17178 0.18983 -0.29704 1.17439 0.81398 0.74987 0.58400 0.91239 0.76340 0.93414 0.12428 0.24710 0.18705 1.17440 0.81398 0.75556 0.54364 0.92762 0.75122 0.92809 0.09980 0.22384 0.09279 1.17431 0.81412 0.74467 0.52565 0.92237 0.81234 0.90529 0.09624 0.28494 0.07357 1.17434 0.81409 0.74862 0.54909 0.91109 0.78883 0.92894 0.03292 0.24428 0.16502 1.17449 0.81402 0.77758 0.32062 0.77195 0.80596 0.94449 -0.05374 0.18634 -0.06794 1.17435 0.81432 0.74825 0.68631 0.82897 0.95319 0.85293 0.14955 0.18277 0.14782 0.51447 0.30320 0.51514 0.25608 0.51372 0.29914 0.51648 0.24821 0.51062 0.28703 0.51268 0.27410 0.50783 0.24131 0.51013 0.27463 0.51048 0.27770 0.51405 0.25207 0.51620 0.28646 0.51107 0.28117 0.51066 0.27260 0.51519 0.27469 0.51061 0.29610 0.51178 0.27918 0.50821 0.22863 0.51623 0.25835 0.51361 0.23531 0.51595 0.24553 0.51168 0.24003 0.51171 0.26743 0.51179 0.26783 0.51312 0.24228 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 O O O 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 H H H H H H H -0.275918 -0.227188 -0.265314 0.335912 -0.038826 -0.109630 -0.406783 -0.735786 -0.760216 -0.176457 -0.714368 -0.729938 0.521482 -0.490600 -0.310928 -0.353506 -0.357236 0.326235 -0.538465 0.182333 0.228774 0.187133 0.235308 0.202344 0.213215 0.250862 0.215240 0.211826 0.233880 0.197346 0.207760 0.216742 0.210123 0.193288 0.209042 0.263160 0.225427 0.251074 0.238516 0.248288 0.220869 0.220383 0.244598 0.00000 3.23738061e-01 -1.84283252e-01 9.43777715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8229 -0.4684 2.3988 2.5789 -92.5747 -120.3752 -110.1130 6.0933 -7.4599 -0.8038 15.1130 -12.6876 -2.4253 6.0933 -7.4599 -0.8038 -163.8974 8.9412 0.7373 -0.6404 -14.3036 46.4222 -19.3763 3.9017 -4.5627 8.5983 -6899.3021 -1314.8728 -619.1956 137.0853 -233.8323 3.6567 15.8283 51.2850 3.2891 -1515.4323 -1412.9674 -338.4027 -14.9472 -0.0302 -13.8495 0 -848.6302342 6.473E-9 6.276E-5 11.236113,-9.4329278,-1.8031852,4.5301877,-5.5462626,-0.597589 C01 [X(C16H24O3)] 0.3237381 -0.1842833 0.9437777 @ -0.000282000 0.000048455 0.000028152 0.000084846 0.000004453 0.000061074 0.000040569 -0.000031736 0.000121368 0.000077961 -0.000031598 0.000114113 0.000172693 0.000202044 0.000019686 0.000128244 -0.000041015 -0.000060614 -0.000161103 -0.000019558 -0.000126264 -0.000027527 0.000015122 -0.000068944 -0.000049917 -0.000035493 -0.000014320 0.000161257 -0.000170422 -0.000135280 0.000044187 -0.000066627 0.000081193 -0.000036543 -0.000021439 0.000104351 -0.000072404 0.000026065 -0.000075886 -0.000021690 -0.000005944 -0.000037382 0.000019292 -0.000007636 0.000084807 0.000062413 0.000003432 0.000033231 -0.000027917 -0.000007276 0.000021119 -0.000144334 -0.000008168 -0.000069161 0.000084274 0.000035891 -0.000149138 -0.000013879 0.000010099 0.000056892 -0.000040165 0.000075119 -0.000021942 0.000013612 0.000012054 0.000036701 0.000001769 0.000012020 0.000011040 -0.000007799 0.000002439 0.000023501 0.000021422 -0.000037131 0.000004263 0.000007133 0.000000778 0.000018325 0.000018744 0.000012024 0.000043361 -0.000001240 0.000023543 -0.000006321 -0.000017922 -0.000040238 -0.000045567 -0.000002522 0.000012651 0.000053704 0.000023780 0.000020374 -0.000061403 -0.000035070 -0.000014552 0.000023766 0.000024936 0.000068665 -0.000034521 0.000030402 0.000017287 -0.000025838 -0.000020829 -0.000012194 -0.000024352 -0.000021304 -0.000005341 -0.000038869 -0.000007137 -0.000005244 0.000006618 -0.000018959 0.000000828 -0.000021579 -0.000017138 -0.000011003 0.000001158 0.000024587 0.000002281 -0.000006682 -0.000003809 -0.000007087 0.000037314 -0.000004439 -0.000018929 0.000031232 -0.000006473 -0.000006996 0.000007095 240.16939999999988 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000095658 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31432.inp" -scrdir="/scratch/" chk=000095658-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 000095658 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000247 0.000065 0.119989 0.026336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.047252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.1172252271 238 552 238 72 72 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 43 43 43 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396296 0.000000 6.351191 6.344752 0.000000 2.495063 2.541073 8.399990 0.000000 1.495664 2.923196 7.835356 1.572219 0.000000 2.389108 4.332210 8.480611 2.703240 1.552140 0.000000 2.810045 1.471000 7.790726 1.562358 2.512410 3.976542 0.000000 3.064099 3.079820 8.423907 1.546073 2.577671 3.146760 2.542639 0.000000 3.878065 3.821550 9.889054 1.552888 2.600369 3.395668 2.468184 2.557629 0.000000 1.462458 1.467518 5.737320 2.933859 2.468011 3.741718 2.392361 3.670195 4.269341 0.000000 3.825055 5.421854 10.021770 3.236797 2.609391 1.547473 4.696919 3.661437 3.218310 5.051739 0.000000 2.829215 5.118043 8.232247 4.012272 2.531648 1.550102 5.016057 4.588699 4.710650 4.118887 2.530359 0.000000 2.414087 2.418408 4.233740 4.312791 3.776980 4.784583 3.720770 4.734443 5.729182 1.504333 6.235735 4.889044 0.000000 3.511914 3.525886 3.760233 5.470186 4.791862 5.775324 4.752573 6.072193 6.769504 2.536702 7.216163 5.583771 1.409612 0.000000 2.997230 2.984291 3.683211 4.785976 4.416884 5.200255 4.354526 4.745546 6.312508 2.531811 6.675847 5.424775 1.419730 2.438577 0.000000 4.691970 4.699695 2.497143 6.746936 6.071404 6.924731 6.033522 7.176034 8.108591 3.841109 8.419158 6.629154 2.459840 1.414420 2.831178 0.000000 4.304458 4.292351 2.383959 6.188127 5.765394 6.437573 5.710412 6.072986 7.715920 3.825027 7.945842 6.484474 2.452315 2.818770 1.403570 2.458516 0.000000 5.006135 5.002932 1.404164 7.045543 6.476761 7.206617 6.431048 7.170058 8.516985 4.337246 8.737744 7.024048 2.832957 2.440340 2.443255 1.416180 1.419594 0.000000 7.325562 7.321646 1.464419 9.433620 8.781479 9.460392 8.740994 9.620272 10.867389 6.617182 10.998194 9.058504 5.138742 4.300598 4.894026 2.887356 3.725615 2.452411 0.000000 2.127418 3.287352 8.182146 2.186280 1.118975 2.188845 2.746804 3.520670 2.738028 2.688488 2.939740 2.706683 4.059028 4.809140 4.983330 6.166747 6.292827 6.799195 8.979145 0.000000 2.522513 4.417587 8.191338 2.970762 2.148554 1.108244 4.254375 2.849661 3.887862 3.943821 2.172253 2.163984 4.780313 5.907184 4.884413 6.928290 6.061273 6.989107 9.286026 3.072575 0.000000 3.233960 2.117169 8.162014 2.199556 2.793121 4.305694 1.115280 3.504506 2.619253 2.656139 4.921299 5.153439 4.036833 4.800420 4.952045 6.156707 6.264800 6.779933 8.962981 2.557477 4.823500 0.000000 3.795115 2.058250 8.313203 2.202882 3.487709 4.847137 1.103286 2.727151 2.757151 3.320724 5.412089 6.013484 4.474192 5.521248 4.920340 6.716465 6.216056 7.008732 9.305062 3.781391 5.009634 1.805436 0.000000 4.021601 3.434727 8.976329 2.193435 3.540611 4.205046 2.772085 1.106367 2.789645 4.361616 4.530841 5.671408 5.392842 6.725371 5.341212 7.803439 6.625835 7.754309 10.193306 4.358830 3.927155 3.756093 2.495192 0.000000 3.551214 4.095614 9.085341 2.205281 2.877835 2.876953 3.519480 1.104923 2.843669 4.461716 3.090576 4.381249 5.498479 6.828632 5.449907 7.910027 6.733925 7.863057 10.304196 3.854252 2.429639 4.367706 3.754503 1.785444 0.000000 2.704931 2.763471 7.455360 2.190391 2.795946 3.360659 2.798088 1.103390 3.517313 3.266608 4.236366 4.603475 4.040611 5.435059 3.812196 6.408846 5.081489 6.254810 8.705534 3.827788 2.841458 3.842527 3.060687 1.789811 1.791857 0.000000 4.635992 4.012885 10.294721 2.191684 3.534804 4.442739 2.577770 2.896983 1.107643 4.779311 4.269920 5.784161 6.197405 7.244141 6.728144 8.561579 8.114114 8.939283 11.286553 3.672361 4.821456 2.749861 2.410240 2.692192 3.338183 3.867112 0.000000 4.087781 4.154571 10.112898 2.214926 2.753427 3.593289 2.819726 3.522724 1.107261 4.380396 3.357160 4.644039 5.883786 6.743625 6.680809 8.135056 8.070700 8.715574 10.973921 2.426747 4.339415 2.514812 3.284891 3.848103 3.805522 4.373613 1.786942 0.000000 4.401547 4.709519 10.569824 2.220475 3.029810 3.314323 3.454587 2.751392 1.100524 5.062363 2.699309 4.704203 6.479115 7.573653 6.948198 8.885229 8.342130 9.218880 11.598683 3.296758 3.729866 3.699470 3.698770 3.007219 2.595975 3.798653 1.777426 1.785100 0.000000 2.106097 2.105959 6.272605 3.257522 2.673982 4.014853 2.603531 4.345824 4.297149 1.118184 5.184262 4.212786 2.188183 2.659934 3.475824 4.072490 4.639456 4.877060 6.952811 2.406198 4.487264 2.370869 3.594858 5.008333 5.104095 4.160450 4.825610 4.124922 5.167688 0.000000 4.191908 5.613756 10.466123 3.431916 2.827733 2.207636 4.733401 4.225694 3.055518 5.231124 1.106657 2.894662 6.523959 7.378849 7.164786 8.658575 8.464075 9.138683 11.348940 2.732591 3.101081 4.710163 5.470170 5.005286 3.835353 4.899455 4.109757 2.841055 2.636761 5.130794 0.000000 4.567788 6.384947 10.515855 4.296244 3.540659 2.179362 5.760129 4.552879 4.301150 5.895210 1.105611 2.653660 6.954445 7.890587 7.319424 9.017669 8.507620 9.290262 11.483145 3.856072 2.572665 5.993820 6.486340 5.436054 3.834279 5.027592 5.330713 4.412292 3.681143 6.048155 1.783948 0.000000 4.241531 5.478051 10.433584 3.074200 2.991595 2.220656 4.619909 3.187622 2.859736 5.393518 1.103060 3.502000 6.618305 7.724185 6.932113 8.929619 8.236904 9.151464 11.495292 3.495209 2.477278 4.985209 5.136118 3.887263 2.444397 3.936472 3.767092 3.289918 2.072112 5.637407 1.790383 1.779384 0.000000 3.360038 5.457072 8.763432 4.322259 2.847578 2.200704 5.214543 5.189758 4.766194 4.422545 2.769888 1.108233 5.301422 5.815063 6.064157 6.934556 7.136309 7.524350 9.463003 2.567120 3.093990 5.114921 6.246709 6.218144 5.051424 5.339459 5.850041 4.442160 4.815762 4.228918 2.694424 2.930553 3.838459 0.000000 3.772336 6.098869 8.807196 4.870056 3.498112 2.195730 5.999974 5.228041 5.490577 5.126862 2.780751 1.105622 5.776922 6.468459 6.151382 7.400436 7.113256 7.687353 9.648635 3.760175 2.487974 6.201645 6.950763 6.310320 4.818858 5.229743 6.573939 5.485178 5.297783 5.293012 3.294542 2.445700 3.728350 1.787208 0.000000 2.407021 4.777319 7.185970 4.247475 2.722003 2.198537 4.990054 4.780349 5.215964 3.590822 3.498812 1.101674 4.081069 4.682097 4.600691 5.630097 5.552143 6.009236 7.984912 2.941545 2.528452 5.161344 6.022775 5.871544 4.752732 4.556194 6.224507 5.181553 5.381759 3.762423 3.880490 3.698401 4.370573 1.792799 1.793529 0.000000 3.774136 3.796352 4.659500 5.567467 4.826203 5.877540 4.796602 6.418870 6.695464 2.749040 7.219178 5.593238 2.173375 1.097060 3.434831 2.171341 3.915826 3.431714 4.956146 4.587591 6.206144 4.588794 5.624143 7.076867 7.174379 5.942698 7.184341 6.493271 7.546290 2.400596 7.218386 7.916945 7.799386 5.611728 6.540219 4.773406 0.000000 2.863357 2.836863 4.554346 4.287360 4.126703 4.816700 4.053691 3.944576 5.833058 2.725783 6.214118 5.297621 2.173977 3.426590 1.094037 3.925179 2.171173 3.437960 5.859165 4.893277 4.334125 4.852262 4.509741 4.500047 4.608717 2.921229 6.213802 6.362310 6.372809 3.816718 6.811518 6.861362 6.326534 6.052264 5.962847 4.621426 4.334331 0.000000 5.590180 5.601347 2.790494 7.642263 6.908036 7.758314 6.876871 8.177621 8.935850 4.709396 9.228697 7.329539 3.443482 2.173682 3.924847 1.093777 3.457563 2.193427 2.586523 6.873945 7.843758 6.869795 7.571909 8.807722 8.913323 7.453027 9.392335 8.863939 9.740868 4.742773 9.390788 9.806204 9.802981 7.522823 8.092161 6.321669 2.488566 5.018799 0.000000 5.040841 5.021980 2.557748 6.792899 6.463977 7.012125 6.406567 6.443082 8.338423 4.716031 8.491335 7.127333 3.453847 3.912677 2.186054 3.438196 1.094193 2.166656 4.019101 7.108723 6.484200 7.076037 6.810112 6.931383 7.036863 5.381016 8.701603 8.799059 8.891679 5.617199 9.109880 8.999674 8.702916 7.880294 7.651702 6.225219 5.009688 2.528822 4.348888 0.000000 7.507076 7.211124 2.133387 9.468129 8.911677 9.745638 8.614364 9.754554 10.844008 6.608585 11.258706 9.412515 5.188073 4.224254 5.121787 2.873223 4.092726 2.775230 1.107605 9.025745 9.652007 8.752044 9.124564 10.259247 10.524891 8.893772 11.188426 10.903077 11.652717 6.838996 11.529016 11.826547 11.736670 9.735760 10.098940 8.369747 4.747423 6.124404 2.382494 4.514387 0.000000 7.221841 7.514761 2.133788 9.468480 8.651044 9.235136 8.872525 9.756745 10.870312 6.618594 10.762147 8.662698 5.195378 4.228458 5.129743 2.874316 4.099156 2.778319 1.107577 8.772544 9.129570 9.019263 9.545236 10.424416 10.379884 8.884271 11.379622 10.897302 11.571804 6.853289 11.075142 11.182426 11.352309 9.003256 9.209438 7.572772 4.751167 6.134435 2.378760 4.521511 1.809740 0.000000 8.270359 8.263073 2.048247 10.373325 9.745203 10.367648 9.703255 10.460648 11.834982 7.613184 11.912797 9.966221 6.117805 5.366736 5.715340 3.960021 4.431898 3.329036 1.099907 9.996788 10.122215 9.978163 10.225475 11.009910 11.121098 9.501405 12.241022 11.986819 12.542262 8.005898 12.313876 12.363116 12.388080 10.420511 10.496659 8.884939 6.052621 6.602539 3.680366 4.484071 1.804777 1.804620 0.000000 C16H24O3 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,8,9,19,14,15,16,17,7,6,13,18,5,10,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:43OOOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s1s2;s6;s6;s10;s13;s13;s14;s15;s3s16s17;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8324419 0.1645711 0.1522955 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= 13203 NPrTT= 66174 LenC2= 11522 LenP2D= 36545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.262297611774 -848.372991047786 -0.110693436013 -848.611857532888 -0.238866485102 -848.618159179244 -0.006301646355 -848.629313538316 -0.011154359072 -848.630310343522 -0.000996805206 -848.630361446077 -0.000051102555 -848.630367697745 -0.000006251668 -848.630221860563 0.000145837182 -848.630221995170 -0.000000134607 -848.630222194688 -0.000000199518 -848.630222338394 -0.000000143706 -848.630222344979 -0.000000006586 -848.630222345309 -0.000000000330 -848.630222345317 -0.000000000008 -848.630222345330 -0.000000000013 -848.630222345 16 8.443278133157e+02 -4.954247724146e+03 1.773172463258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.30D+02 1.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.43D+01 2.27D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.92D-01 6.84D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.12D-04 1.07D-03. 64 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.91D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.38D-13 7.56D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.06D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 586 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.075 -12.232 144.226 -1.144 -3.868 158.277 379.636 -24.644 223.253 -11.427 -11.468 313.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3645.100S 2017-06-20T17:34:49.000+02:00 -18.78970 -18.76055 -18.75834 -9.98962 -9.96134 -9.94908 -9.94699 -9.93916 -9.91724 -9.90649 -9.90344 -9.90260 -9.90029 -9.89974 -9.89727 -9.88887 -9.88268 -9.87727 -9.87042 -0.96498 -0.96423 -0.89901 -0.77522 -0.75081 -0.70868 -0.69395 -0.67519 -0.64737 -0.61980 -0.61711 -0.60480 -0.60139 -0.56853 -0.55089 -0.52442 -0.50709 -0.48420 -0.47656 -0.44597 -0.44108 -0.43612 -0.41690 -0.41037 -0.40701 -0.39988 -0.39500 -0.38121 -0.37621 -0.37309 -0.36631 -0.36047 -0.35935 -0.34284 -0.33909 -0.33143 -0.32940 -0.32516 -0.31664 -0.31545 -0.30711 -0.29422 -0.29225 -0.28589 -0.27772 -0.27642 -0.27173 -0.26393 -0.25904 -0.22221 -0.21602 -0.20247 -0.18923 -0.03272 -0.02841 0.04608 0.05680 0.07461 0.07518 0.09046 0.09200 0.09871 0.10541 0.10794 0.11070 0.11213 0.11626 0.12815 0.13089 0.13436 0.14378 0.14996 0.15195 0.15690 0.16241 0.16646 0.16779 0.16985 0.17293 0.17715 0.18030 0.18355 0.18423 0.19077 0.19697 0.20109 0.20590 0.21254 0.21543 0.21752 0.22298 0.23304 0.23400 0.24518 0.25019 0.25701 0.26945 0.27732 0.28390 0.28906 0.29230 0.29944 0.30140 0.30434 0.31037 0.32058 0.32552 0.33047 0.33915 0.34605 0.34973 0.35518 0.35841 0.37531 0.37849 0.38535 0.38990 0.39725 0.40100 0.40365 0.40874 0.41486 0.41897 0.42263 0.42681 0.43333 0.44300 0.44340 0.46962 0.47754 0.48424 0.49294 0.50091 0.50908 0.52531 0.52755 0.54044 0.56274 0.57456 0.58490 0.60935 0.63010 0.65382 0.65729 0.66910 0.71300 0.72403 0.74202 0.75805 0.78522 0.80786 0.82882 0.85128 0.86387 0.87905 0.89138 0.91030 0.91566 0.92690 0.93155 0.95553 0.96930 0.97748 0.98752 0.99749 1.01898 1.03605 1.04255 1.04858 1.05229 1.05641 1.06545 1.06949 1.08149 1.08478 1.09936 1.11183 1.11939 1.14133 1.15552 1.16700 1.17261 1.18455 1.20292 1.21214 1.23560 1.24448 1.26118 1.28212 1.30630 1.31762 1.34329 1.35582 1.37342 1.45287 1.48461 1.51400 1.76727 1.78518 1.88014 22.32343 22.47087 22.51344 22.52962 22.55923 22.57659 22.60007 22.61170 22.62356 22.65333 22.66247 22.67286 22.69865 22.70692 22.73154 22.79504 41.55126 41.55978 41.59840 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 O O O 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 H H H H H H H -0.275965 -0.227226 -0.265317 0.335969 -0.038966 -0.109621 -0.406821 -0.735749 -0.760181 -0.176226 -0.714355 -0.729961 0.521411 -0.490588 -0.310918 -0.353527 -0.357238 0.326248 -0.538462 0.182364 0.228776 0.187138 0.235318 0.202349 0.213215 0.250849 0.215232 0.211809 0.233863 0.197307 0.207756 0.216737 0.210118 0.193296 0.209049 0.263167 0.225425 0.251069 0.238521 0.248288 0.220868 0.220382 0.244596 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 O O O C C C C C C C C C C C C C C C C -0.275965 -0.227226 -0.265317 0.335969 0.143398 0.119155 0.015634 -0.069335 -0.099277 0.021081 -0.079743 -0.064450 0.521411 -0.265162 -0.059849 -0.115006 -0.108950 0.326248 0.147384 0.00000 3.12738772e-01 2.03834255e-01 -9.43495231e-01 2.56075033e+02 -1.22315714e+01 1.44226283e+02 -1.14447687e+00 -3.86753583e+00 1.58277128e+02 -12.1382 -4.0825 -0.0004 0.0005 0.0006 7.6941 12.5411 41.3873 47.6778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8578 41.2426 47.6667 68.3890 95.4884 110.5403 147.9775 161.5723 179.7152 197.5248 204.4724 207.4412 221.9061 229.3630 241.6920 249.7484 275.8471 285.0564 321.3075 328.4657 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