Gaussian 09 GINC-KIMIK2074 CBGUSER 000289453 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21489.inp" -scrdir="/scratch/" chk=000289453.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289453 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 16 16 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 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 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 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 1 1 2 2 3 3 4 4 5 6 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 17 18 19 21 21 21 7 9 10 12 13 14 20 21 20 7 8 22 23 24 25 11 26 27 10 28 29 30 31 32 33 34 13 35 36 37 38 15 16 18 39 19 40 18 19 20 41 42 43 44 45 1.4521 1.4454 1.4506 1.4462 1.4639 1.3674 1.3847 1.452 1.2119 1.5281 1.5342 1.1061 1.1117 1.1036 1.103 1.5263 1.1071 1.1097 1.5302 1.102 1.1069 1.1072 1.1013 1.0956 1.0963 1.096 1.5278 1.1027 1.1088 1.1012 1.1079 1.4039 1.4142 1.3942 1.0848 1.386 1.0879 1.4049 1.4107 1.4718 1.0954 1.0948 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 13 20 7 7 7 8 8 22 1 1 1 6 6 24 6 6 6 11 11 26 1 1 1 10 10 28 2 2 2 9 9 30 8 8 8 32 32 33 2 2 2 13 13 35 3 3 3 12 12 37 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 4 4 5 4 4 4 43 43 44 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 12 14 21 8 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 16 16 18 39 39 19 40 40 19 20 20 17 41 41 17 42 42 5 17 17 43 44 45 44 45 45 113.6985 113.5688 118.5542 116.1766 112.2495 109.7419 108.5903 110.4083 109.5399 106.1073 103.9088 108.5247 109.1745 112.0797 113.1399 109.7461 111.7204 110.1097 109.1085 109.8223 109.9708 105.943 103.3403 108.8689 110.6735 112.986 110.8197 109.969 103.2811 110.2627 108.8805 110.7982 113.1702 110.2225 111.7696 111.574 111.0971 107.4356 107.4318 107.3 103.2449 108.8973 110.3949 112.986 111.0652 110.0429 102.7179 108.3997 109.4953 113.5914 111.1296 111.0988 125.3425 112.7329 121.9241 118.3903 121.7501 119.8593 118.7058 119.4363 121.8577 120.1347 118.2517 121.6136 120.5728 120.1457 119.2814 120.2721 120.484 119.2439 120.7555 110.6608 128.5837 109.5722 109.5899 102.5621 110.5926 112.103 112.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 21 21 20 20 20 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 35 35 35 36 36 36 3 3 16 16 3 3 15 15 14 14 39 39 14 14 40 40 19 19 20 20 18 18 20 20 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 20 20 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 6 24 25 10 28 29 9 30 31 13 35 36 12 37 38 15 16 5 17 43 44 45 1 24 25 1 24 25 1 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 2 30 31 2 30 31 2 30 31 3 37 38 3 37 38 3 37 38 18 39 18 39 19 40 19 40 17 41 17 41 17 42 17 42 15 41 15 41 16 42 16 42 4 5 4 5 -178.1145 62.4536 -57.1345 168.6218 -71.0354 49.9426 172.1346 53.7074 -67.3353 -170.7786 68.916 -51.998 -175.4614 64.044 -57.3024 -0.5471 179.7041 0.0671 -179.9604 60.8729 -60.6443 -179.8939 84.4316 -158.5891 -33.8497 -152.3997 -35.4205 89.3189 -36.8244 80.1548 -155.1058 -178.6138 59.0712 -56.8045 58.5929 -63.7221 -179.5978 -57.9043 179.7807 63.905 -60.1861 60.1358 179.8255 62.2935 -177.3846 -57.695 178.5029 -61.1753 58.5144 -140.3533 -22.2994 102.0864 102.1546 -139.7916 -15.4058 -21.7755 96.2783 -139.3359 130.5061 -112.6441 13.5053 -112.0253 4.8246 130.974 12.1916 129.0415 -104.8092 -179.7357 0.4672 -0.0087 -179.8058 179.7597 -0.3757 0.0011 179.8658 0.0597 -179.9579 179.8608 -0.1568 -0.0442 179.9514 -179.9054 0.0901 -0.1034 179.914 179.9389 -0.0436 0.0953 -179.9003 -179.9485 0.0559 179.9122 -0.118 -0.0448 179.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 10919 LenP2D= 33354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00282 0.00316 0.00348 0.00418 0.00494 0.00848 0.00947 0.01005 0.01044 0.01092 0.01140 0.01730 0.01898 0.01955 0.01982 0.02021 0.02067 0.02084 0.02097 0.02120 0.02156 0.02189 0.03458 0.03547 0.04808 0.04829 0.05263 0.05453 0.05496 0.05500 0.05547 0.05554 0.05638 0.05766 0.05848 0.05877 0.05901 0.05964 0.06113 0.08321 0.08486 0.10131 0.10630 0.10773 0.10835 0.10892 0.11038 0.11532 0.12015 0.12207 0.12627 0.13361 0.13453 0.13562 0.13656 0.15871 0.15971 0.16000 0.16001 0.16002 0.16003 0.16011 0.16027 0.16044 0.16084 0.21702 0.21755 0.21961 0.21976 0.22032 0.22201 0.22622 0.23028 0.23167 0.24030 0.24675 0.24936 0.25013 0.25029 0.25114 0.25184 0.26819 0.28546 0.29130 0.29718 0.30261 0.31156 0.32142 0.32465 0.32664 0.32778 0.32799 0.32892 0.32919 0.32947 0.33047 0.33304 0.33364 0.33446 0.33487 0.33560 0.33655 0.34111 0.34142 0.34181 0.34202 0.34265 0.34280 0.34300 0.34376 0.35029 0.35334 0.35587 0.36476 0.37860 0.38071 0.38531 0.38964 0.40605 0.41515 0.43606 0.44517 0.44787 0.45366 0.47607 0.49392 0.53522 0.89912 RFO step: Lambda=-7.23887255D-08. 1 2 3 0.00230478 0.00000620 0.00000000 0.00000108 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.78121 2.76561 2.77528 2.76516 2.78370 2.64132 2.65297 2.79585 2.37711 2.89489 2.92066 2.09662 2.09339 2.10367 2.10561 2.91669 2.09689 2.08961 2.88675 2.10059 2.10029 2.09859 2.09816 2.09170 2.09087 2.08909 2.88644 2.09897 2.09881 2.09218 2.09225 2.68308 2.68290 2.66020 2.06649 2.65068 2.06734 2.67881 2.68886 2.80485 2.06941 2.06571 2.08479 2.08480 2.07723 1.96283 1.96108 2.05933 2.01056 1.97934 1.89078 1.89505 1.91527 1.91385 1.86596 1.88409 1.90995 1.91292 1.93591 1.93360 1.88737 1.96428 1.90473 1.89564 1.91397 1.92195 1.86023 1.85376 1.93763 1.93783 1.92173 1.92270 1.89044 1.85974 1.93193 1.93106 1.92327 1.92337 1.89465 1.94181 1.93551 1.94398 1.87855 1.88087 1.88032 1.84168 1.93892 1.93696 1.92639 1.92624 1.89377 1.84735 1.92858 1.92804 1.92698 1.92546 1.90703 2.16928 2.01277 2.10114 2.08039 2.11542 2.08738 2.09217 2.07026 2.12075 2.08130 2.06490 2.13699 2.11063 2.10513 2.06742 2.10074 2.10262 2.07983 2.13282 1.95635 2.19402 1.92614 1.92655 1.82971 1.90133 1.93981 1.93985 -3.12829 1.04626 -1.02071 3.13844 -1.05583 1.04824 3.10529 1.01406 -1.08702 3.11614 1.02823 -1.08035 3.13576 1.04932 -1.06310 -0.00216 3.13927 0.00068 -3.14022 1.05226 -1.05044 -3.14081 1.11850 -3.07233 -0.97610 -3.03396 -0.94161 1.15462 -1.01348 1.07887 -3.10808 -3.11709 1.03713 -0.98438 1.04907 -1.07990 -3.10141 -0.99559 -3.12456 1.13711 -1.04317 1.04712 3.14109 1.08056 -3.11234 -1.01836 3.12224 -1.07065 1.02332 3.12513 -1.06123 1.02928 1.02587 3.12270 -1.06997 -1.05803 1.03880 3.12931 3.12065 -1.07505 1.03462 -1.06636 1.02112 3.13080 1.02689 3.11437 -1.05914 -3.14114 0.00061 0.00062 -3.14082 -3.14147 -0.00017 -0.00003 3.14127 -0.00085 3.14085 3.14059 -0.00089 -0.00034 3.14123 3.14155 -0.00006 0.00049 -3.14121 -3.14091 0.00057 0.00012 -3.14146 3.14151 -0.00007 3.13742 -0.00345 -0.00397 3.13834 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 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0.00071 0.00098 0.00098 0.00087 0.00052 0.00053 0.00044 -0.00054 -0.00061 -0.00001 0.00016 -0.00018 -0.00017 -0.00017 -0.00044 -0.00048 -0.00048 -0.00052 -0.00056 -0.00056 -0.00055 -0.00059 -0.00059 -0.00052 -0.00053 -0.00052 -0.00039 -0.00040 -0.00038 -0.00032 -0.00033 -0.00032 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00081 -0.00084 -0.00083 -0.00082 -0.00086 -0.00084 -0.00081 -0.00084 -0.00083 0.00032 0.00027 0.00025 0.00021 0.00017 0.00015 0.00030 0.00026 0.00024 0.00001 -0.00001 0.00009 0.00007 -0.00003 0.00000 -0.00010 -0.00007 -0.00004 -0.00001 -0.00002 0.00002 0.00006 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00012 0.00006 -0.00008 0.00009 -0.00009 -0.00004 -0.00006 -0.00002 -0.00005 -0.00011 -0.00007 -0.00002 -0.00004 -0.00003 -0.00006 -0.00001 0.00006 -0.00001 0.00005 -0.00002 0.00000 0.00003 0.00009 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00002 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-0.00007 0.00004 -0.00019 0.00003 0.00013 -0.00006 0.00006 0.00000 -0.00009 -0.00004 0.00009 0.00003 0.00001 -0.00004 -0.00011 0.00003 -0.00009 0.00006 0.00002 0.00006 0.00001 -0.00007 0.00008 0.00005 -0.00014 -0.00019 0.00013 0.00006 -0.00006 -0.00017 0.00019 0.00022 -0.00022 0.00004 -0.00003 0.00004 0.00006 -0.00002 -0.00001 -0.00005 -0.00015 -0.00014 0.00016 0.00018 -0.00012 0.00006 0.00004 -0.00012 0.00007 0.00006 -0.00013 0.00007 -0.00007 0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00008 -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 0.00005 0.00003 0.00000 -0.00037 -0.00039 -0.00045 -0.00017 -0.00032 -0.00030 0.00199 0.00186 0.00180 0.00260 0.00255 0.00246 0.00058 0.00055 0.00049 -0.00164 -0.00115 0.00015 0.00017 -0.00064 -0.00066 -0.00063 -0.00055 -0.00048 -0.00054 -0.00051 -0.00044 -0.00051 -0.00056 -0.00049 -0.00056 -0.00133 -0.00139 -0.00136 -0.00133 -0.00140 -0.00136 -0.00123 -0.00129 -0.00126 -0.00013 -0.00015 -0.00015 -0.00007 -0.00009 -0.00009 -0.00011 -0.00012 -0.00012 -0.00090 -0.00101 -0.00097 -0.00091 -0.00102 -0.00097 -0.00094 -0.00106 -0.00101 0.00008 -0.00001 0.00004 -0.00008 -0.00016 -0.00011 0.00004 -0.00005 0.00000 0.00040 0.00029 -0.00011 -0.00022 -0.00034 -0.00039 0.00013 0.00007 0.00004 -0.00004 0.00015 0.00006 -0.00008 -0.00006 -0.00003 0.00000 0.00000 0.00009 0.00004 0.00013 0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00004 -0.00002 0.00000 2.78109 2.76558 2.77521 2.76512 2.78367 2.64123 2.65281 2.79589 2.37705 2.89485 2.92061 2.09666 2.09342 2.10367 2.10564 2.91665 2.09690 2.08963 2.88682 2.10060 2.10028 2.09856 2.09819 2.09170 2.09087 2.08909 2.88648 2.09893 2.09882 2.09216 2.09224 2.68306 2.68292 2.66020 2.06651 2.65065 2.06734 2.67879 2.68884 2.80494 2.06941 2.06572 2.08478 2.08480 2.07722 1.96276 1.96112 2.05913 2.01059 1.97947 1.89072 1.89511 1.91527 1.91377 1.86592 1.88418 1.90999 1.91292 1.93587 1.93349 1.88739 1.96419 1.90479 1.89566 1.91403 1.92196 1.86017 1.85385 1.93768 1.93769 1.92154 1.92283 1.89049 1.85968 1.93177 1.93125 1.92349 1.92316 1.89468 1.94178 1.93554 1.94404 1.87853 1.88086 1.88027 1.84153 1.93878 1.93712 1.92657 1.92613 1.89383 1.84739 1.92846 1.92810 1.92704 1.92533 1.90711 2.16921 2.01282 2.10116 2.08039 2.11539 2.08741 2.09215 2.07024 2.12079 2.08132 2.06487 2.13699 2.11062 2.10514 2.06743 2.10074 2.10263 2.07982 2.13290 1.95634 2.19395 1.92610 1.92652 1.82969 1.90138 1.93984 1.93985 -3.12866 1.04586 -1.02116 3.13827 -1.05615 1.04794 3.10728 1.01592 -1.08522 3.11875 1.03078 -1.07789 3.13634 1.04987 -1.06261 -0.00380 3.13812 0.00083 -3.14005 1.05162 -1.05110 -3.14145 1.11796 -3.07280 -0.97664 -3.03448 -0.94205 1.15411 -1.01404 1.07838 -3.10864 -3.11841 1.03574 -0.98574 1.04774 -1.08130 -3.10277 -0.99682 -3.12585 1.13585 -1.04330 1.04697 3.14094 1.08049 -3.11242 -1.01845 3.12214 -1.07078 1.02320 3.12423 -1.06224 1.02832 1.02497 3.12168 -1.07095 -1.05897 1.03775 3.12830 3.12073 -1.07506 1.03467 -1.06644 1.02096 3.13069 1.02692 3.11433 -1.05913 -3.14074 0.00090 0.00051 -3.14104 3.14138 -0.00056 0.00010 3.14135 -0.00081 3.14081 3.14074 -0.00083 -0.00043 3.14118 3.14152 -0.00006 0.00049 -3.14112 -3.14087 0.00070 0.00013 -3.14147 3.14149 -0.00012 3.13736 -0.00349 -0.00399 3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.008772 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 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 17 18 19 21 21 21 7 9 10 12 13 14 20 21 20 7 8 22 23 24 25 11 26 27 10 28 29 30 31 32 33 34 13 35 36 37 38 15 16 18 39 19 40 18 19 20 41 42 43 44 45 1.4718 1.4635 1.4686 1.4633 1.4731 1.3977 1.4039 1.4795 1.2579 1.5319 1.5455 1.1095 1.1078 1.1132 1.1142 1.5434 1.1096 1.1058 1.5276 1.1116 1.1114 1.1105 1.1103 1.1069 1.1064 1.1055 1.5274 1.1107 1.1106 1.1071 1.1072 1.4198 1.4197 1.4077 1.0935 1.4027 1.094 1.4176 1.4229 1.4843 1.0951 1.0931 1.1032 1.1032 1.0992 -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 = -0.0001|-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 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 7 10 13 20 7 7 7 8 8 22 1 1 1 6 6 24 6 6 6 11 11 26 1 1 1 10 10 28 2 2 2 9 9 30 8 8 8 32 32 33 2 2 2 13 13 35 3 3 3 12 12 37 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 4 4 5 4 4 4 43 43 44 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 12 14 21 8 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 16 16 18 39 39 19 40 40 19 20 20 17 41 41 17 42 42 5 17 17 43 44 45 44 45 45 112.4616 112.3618 117.9907 115.1968 113.408 108.3339 108.5786 109.7369 109.6557 106.9118 107.9502 109.4324 109.602 110.9194 110.7871 108.1383 112.545 109.1329 108.6124 109.6622 110.1195 106.5835 106.2129 111.0181 111.0294 110.1067 110.1624 108.3141 106.5554 110.6916 110.6418 110.195 110.2012 108.5552 111.2574 110.8964 111.3817 107.6329 107.7657 107.7344 105.5203 111.0919 110.9795 110.3738 110.3657 108.5053 105.8452 110.4995 110.4683 110.4076 110.3208 109.265 124.2905 115.323 120.3865 119.1974 121.2047 119.598 119.8726 118.6174 121.5099 119.2495 118.3099 122.4405 120.9304 120.6152 118.4544 120.3636 120.4711 119.1653 122.2015 112.0904 125.7081 110.3594 110.3829 104.8348 108.9381 111.1429 111.1455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 21 21 20 20 20 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 35 35 35 36 36 36 3 3 16 16 3 3 15 15 14 14 39 39 14 14 40 40 19 19 20 20 18 18 20 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 20 20 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 6 24 25 10 28 29 9 30 31 13 35 36 12 37 38 15 16 5 17 43 44 45 1 24 25 1 24 25 1 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 2 30 31 2 30 31 2 30 31 3 37 38 3 37 38 3 37 38 18 39 18 39 19 40 19 40 17 41 17 41 17 42 17 42 15 41 15 41 16 42 16 42 4 5 4 -179.2378 59.9461 -58.4824 179.8192 -60.4948 60.0598 177.9202 58.1015 -62.2816 178.5419 58.9132 -61.8996 179.6656 60.1219 -60.9111 -0.1238 179.8671 0.0391 -179.9212 60.2902 -60.1858 -179.9554 64.0856 -176.0315 -55.9263 -173.8334 -53.9505 66.1547 -58.0681 61.8148 -178.08 -178.5959 59.4232 -56.4009 60.1072 -61.8738 -177.6978 -57.0431 -179.024 65.1519 -59.7692 59.9956 179.9713 61.9115 -178.3237 -58.348 178.8912 -61.3439 58.6318 179.0567 -60.8037 58.9736 58.7782 178.9177 -61.3049 -60.6205 59.5191 179.2964 178.7998 -61.596 59.2795 -61.0981 58.5061 179.3816 58.8363 178.4405 -60.684 -179.9739 0.0348 0.0357 -179.9557 180.0072 -0.0095 -0.0016 179.9817 -0.049 179.9574 179.9425 -0.0512 -0.0197 179.9793 179.9975 -0.0035 0.0281 -179.9781 -179.9609 0.0329 0.0068 -179.9923 179.9952 -0.0038 179.761 -0.1976 -0.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.16819999999984 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.443187 0.000000 6.323211 3.375070 0.000000 11.907302 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108.2113 -3377.3741 -3139.3493 -644.9952 192.0075 38.2734 -641.0895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668401 0.000000 7.210465 3.657724 0.000000 13.494676 9.837342 6.379427 0.000000 13.113842 9.474502 6.515436 2.331399 0.000000 2.429502 6.087117 9.636955 15.921008 15.490294 0.000000 1.471751 4.838848 8.474830 14.652362 14.106735 1.531908 0.000000 2.998944 6.474782 9.854060 16.172006 15.877897 1.545546 2.572287 0.000000 1.463496 2.401857 6.050760 12.215486 11.727834 3.762951 2.440027 4.342098 0.000000 2.392447 1.468617 4.826477 11.148993 10.900008 4.812550 3.742389 5.135606 1.527603 0.000000 4.390002 7.880442 11.163896 17.516115 17.310304 2.569078 3.944009 1.543448 5.799164 6.484072 0.000000 4.825603 1.463257 2.394097 8.749659 8.667235 7.248174 6.127652 7.489213 3.740349 2.435800 8.807387 0.000000 6.041427 2.381238 1.473070 7.456553 7.194785 8.465450 7.211190 8.790924 4.771211 3.730349 10.171964 1.527439 0.000000 8.467550 4.831043 1.397727 5.039612 5.127911 10.896540 9.668150 11.154823 7.228555 6.110777 12.497629 3.713790 2.460940 0.000000 8.837681 5.180331 2.491117 4.854167 4.306804 11.236282 9.897056 11.605832 7.483166 6.594943 13.021286 4.386503 2.891817 1.419825 0.000000 9.585764 6.030706 2.380504 4.179971 4.891824 12.009613 10.854842 12.185007 8.428183 7.197345 13.465982 4.761549 3.734643 1.419728 2.463900 0.000000 11.178587 7.510950 4.223742 2.396083 2.442301 13.597106 12.298045 13.898195 9.867627 8.865685 15.274949 6.515002 5.141421 2.829054 2.458158 2.451496 0.000000 10.228408 6.579330 3.749268 3.701770 2.899589 12.617486 11.257847 12.996493 8.858197 8.000684 14.420097 5.784790 4.298586 2.438767 1.407715 2.824681 1.417564 0.000000 10.875116 7.262582 3.677881 2.777295 3.718749 13.304056 12.101219 13.510164 9.663182 8.499161 14.817248 6.071205 4.902082 2.442719 2.836568 1.402677 1.422881 2.450546 0.000000 12.608537 8.940945 5.707942 1.403892 1.257911 15.018563 13.692413 15.338971 11.273258 10.317215 16.730203 7.986879 6.587244 4.312635 3.796800 3.826199 1.484263 2.491620 2.548217 0.000000 14.920520 11.255729 7.843869 1.479500 2.717975 17.342826 16.050704 17.610543 13.619403 12.589079 18.968027 10.202992 8.879164 6.489268 6.185269 5.659292 3.752884 4.922647 4.256636 2.434823 0.000000 3.383981 6.963850 10.571831 16.793425 16.257405 1.109486 2.155679 2.185824 4.579532 5.772545 2.819377 8.198621 9.343001 11.794025 12.048762 12.951364 14.445043 13.410432 14.219504 15.843659 18.197403 0.000000 2.641208 6.205446 9.650437 15.963258 15.617603 1.107774 2.157604 2.183500 4.020850 4.871293 2.793229 7.269324 8.544940 10.937655 11.348184 12.000937 13.668205 12.737038 13.315701 15.103104 17.396611 1.781344 0.000000 2.120250 5.000019 8.629877 14.679655 14.021340 2.191755 1.113217 3.536163 2.697253 4.078598 4.756750 6.349822 7.308734 9.758613 9.883290 10.993501 12.308088 11.212943 12.195009 13.669801 16.052209 2.468301 2.522190 0.000000 2.123181 4.998102 8.613255 14.672911 14.038718 2.190851 1.114242 2.810655 2.688744 4.073151 4.259786 6.334659 7.308273 9.750264 9.894647 10.972727 12.309124 11.227070 12.180109 13.674868 16.048618 2.547353 3.094178 1.803631 0.000000 3.403684 6.651891 10.037945 16.257115 15.880298 2.178118 2.813436 1.109628 4.532006 5.436642 2.183125 7.721301 8.932386 11.290742 11.665974 12.356672 13.972802 13.032245 13.647474 15.387983 17.675037 2.524608 3.095347 3.811969 2.594476 0.000000 2.621845 5.805211 9.018288 15.353213 15.176792 2.168493 2.780176 1.105773 3.917876 4.421937 2.186116 6.681591 8.047139 10.347810 10.893296 11.313719 13.122017 12.290462 12.659334 14.577855 16.804196 3.089161 2.534866 3.818523 3.092226 1.776066 0.000000 2.131754 2.639782 6.199038 12.181617 11.558700 4.122661 2.722964 5.012365 1.111582 2.176388 6.421986 4.028506 4.847098 7.281098 7.396129 8.539906 9.812659 8.733227 9.713734 11.178827 13.554848 4.786495 4.273156 2.503023 3.073839 5.247115 4.739965 0.000000 2.131774 2.655963 6.190613 12.189711 11.598717 4.112236 2.719648 4.518017 1.111425 2.176981 6.049140 4.018587 4.864323 7.286086 7.430328 8.527278 9.831264 8.770430 9.710099 11.202695 13.567167 4.818547 4.622676 3.084559 2.489559 4.432481 4.165333 1.802025 0.000000 2.648153 2.131350 4.999018 11.333427 11.226606 4.907035 4.030564 4.884878 2.176723 1.110528 6.184204 2.696308 4.087532 6.328037 6.943709 7.304987 9.113434 8.342083 8.641017 10.577737 12.787155 5.928575 5.042051 4.620043 4.247370 5.127504 4.022766 3.099954 2.516815 0.000000 2.632824 2.130550 5.028436 11.346199 11.209688 4.897650 4.021302 5.325235 2.176627 1.110296 6.526319 2.728254 4.088935 6.343190 6.930904 7.338309 9.115862 8.327091 8.664997 10.575511 12.796071 5.886654 4.701938 4.245933 4.607287 5.829925 4.593132 2.527713 3.100200 1.802988 0.000000 5.023217 8.618840 12.018249 18.354295 18.048072 2.838485 4.275324 2.201411 6.405916 7.263841 1.106879 9.642508 10.955533 13.327935 13.774345 14.349065 16.077877 15.165585 15.683135 17.519450 19.795126 2.637157 3.151157 4.944125 4.506171 2.552379 3.112894 6.918084 6.598690 7.054320 7.332522 0.000000 4.527966 7.979365 11.174212 17.552500 17.427916 2.834540 4.255895 2.196511 5.985359 6.534185 1.106439 8.825885 10.241513 12.533147 13.121798 13.454314 15.338753 14.528644 14.824533 16.807078 19.015609 3.189697 2.605340 4.953772 4.812606 3.108446 2.548017 6.541953 6.420863 6.290180 6.388012 1.786434 0.000000 5.056147 8.337805 11.466108 17.780009 17.660308 3.533120 4.766569 2.201933 6.403730 6.952534 1.105500 9.166010 10.551259 12.806974 13.390819 13.714772 15.584661 14.783325 15.072240 17.042045 19.234614 3.831996 3.812239 5.678661 4.944421 2.530681 2.537568 7.146632 6.564195 6.487294 7.052924 1.787190 1.786478 0.000000 5.010280 2.131807 2.651694 8.906866 8.981782 7.375150 6.373234 7.677724 4.106145 2.707359 8.894974 1.110727 2.179010 3.979908 4.801179 4.856432 6.763264 6.154715 6.196270 8.234534 10.368475 8.355153 7.227867 6.537979 6.757857 8.058506 6.843391 4.296925 4.634266 3.055145 2.526869 9.757620 8.774394 9.290251 0.000000 5.021706 2.130346 2.632451 8.893153 8.981384 7.381793 6.367444 7.391056 4.094675 2.729089 8.666439 1.110644 2.178844 3.967688 4.801981 4.835001 6.755314 6.154992 6.179023 8.227904 10.355897 8.376996 7.462081 6.766383 6.497244 7.569442 6.497880 4.632545 4.241374 2.515479 3.141771 9.561306 8.729998 8.894128 1.802867 0.000000 6.194716 2.643079 2.130248 7.515898 7.053801 8.578557 7.272363 9.089252 4.877380 4.015058 10.478735 2.176733 1.107135 2.767258 2.854614 4.089302 5.172661 4.200089 5.115593 6.555638 8.893468 9.395313 8.603047 7.200476 7.433155 9.275268 8.426034 4.698100 5.066050 4.621879 4.239001 11.203058 10.506952 10.959237 2.514535 3.100148 0.000000 6.184419 2.622248 2.129886 7.520868 7.065334 8.563834 7.243747 8.830708 4.844480 4.014767 10.269850 2.175658 1.107173 2.772337 2.866669 4.091036 5.180741 4.211765 5.119599 6.564243 8.898762 9.392163 8.782975 7.383230 7.170792 8.833732 8.133159 4.981381 4.681814 4.273648 4.622439 11.014640 10.456518 10.611681 3.099663 2.527127 1.805672 0.000000 8.190667 4.609461 2.782517 5.823293 4.957290 10.544963 9.150249 10.989979 6.783759 6.070136 12.443454 4.104548 2.585262 2.195578 1.093540 3.461243 3.443618 2.167519 3.930057 4.658783 7.087124 11.300286 10.704687 9.080672 9.105474 11.012233 10.351267 6.620708 6.675617 6.516486 6.485275 13.138473 12.586088 12.862226 4.641953 4.651732 2.356237 2.372631 0.000000 9.519914 6.130992 2.559547 4.842536 5.864323 11.914387 10.861177 12.003439 8.479393 7.134453 13.209147 4.740852 4.030183 2.168004 3.443904 1.093987 3.453008 3.918327 2.183650 4.727554 6.296634 12.903747 11.853172 11.070300 11.036230 12.229371 11.075119 8.682067 8.650377 7.135059 7.188866 14.140368 13.146786 13.407373 4.694484 4.663715 4.517603 4.515550 4.352669 0.000000 10.692705 7.111107 4.660667 4.043404 2.559671 13.034709 11.620585 13.480691 9.277390 8.567350 14.940108 6.494564 4.971231 3.438845 2.179685 3.919553 2.165172 1.095086 3.435070 2.665510 5.025132 13.765206 13.197868 11.509482 11.536221 13.468299 12.839017 9.071165 9.125416 8.974101 8.944237 15.631458 15.089110 15.339606 6.924474 6.930648 4.741386 4.755332 2.505536 5.013316 0.000000 11.757518 8.194206 4.551521 2.414641 4.024680 14.180679 13.023842 14.335913 10.594093 9.368455 15.602048 6.932727 5.868419 3.438112 3.929624 2.171985 2.176121 3.437330 1.093128 2.767891 3.813922 15.123127 14.161947 13.147861 13.125475 14.495918 13.447939 10.680528 10.666896 9.451639 9.485541 16.499659 15.579623 15.818896 6.981039 6.959566 6.121260 6.123657 5.023067 2.528792 4.329825 0.000000 15.197105 11.536289 8.226060 2.131136 2.700234 17.606048 16.284066 17.843600 13.867868 12.897176 19.230049 10.545277 9.183263 6.859185 6.433392 6.137170 4.100023 5.125985 4.759990 2.727203 1.103221 18.438021 17.726781 16.304830 16.207201 17.840257 17.057461 13.826024 13.728151 13.066458 13.191951 20.038370 19.338934 19.475038 10.817688 10.656982 9.241324 9.070604 7.266346 6.832405 5.089067 4.428196 0.000000 15.202651 11.543593 8.228080 2.131437 2.698628 17.614321 16.298955 17.972428 13.881805 12.898537 19.341126 10.546874 9.186641 6.861022 6.436027 6.137812 4.100771 5.128174 4.759907 2.726805 1.103230 18.441328 17.639381 16.226349 16.327158 18.062497 17.197829 13.730482 13.866341 13.184107 13.063735 20.141852 19.364869 19.664260 10.665952 10.806642 9.068879 9.252168 7.269776 6.832597 5.091650 4.426739 1.795614 0.000000 15.491927 11.847620 8.321793 2.056691 3.786166 17.920858 16.675058 18.136324 14.235772 13.129528 19.454845 10.710960 9.467436 7.024409 6.910262 6.021633 4.452475 5.741051 4.649256 3.317448 1.099222 18.810416 17.942791 16.715345 16.703197 18.229755 17.289226 14.216924 14.218156 13.273937 13.293356 20.317369 19.471237 19.685786 10.816470 10.799439 9.543033 9.546300 7.876606 6.495293 5.973489 3.967419 1.816646 1.816682 0.000000 1.7093328 0.0499940 0.0489331 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= 233 233 233 233 233 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 10123 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 226 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -998.503909978001 -998.544404042963 -0.040494064962 -998.780369108911 -0.235965065948 -998.620777536154 0.159591572757 -998.877798418389 -0.257020882234 -998.890898579189 -0.013100160800 -998.891785366237 -0.000886787048 -998.891932783225 -0.000147416988 -998.891942132820 -0.000009349596 -998.892026647881 -0.000084515061 -998.892027988248 -0.000001340366 -998.892027729487 0.000000258760 -998.892028777378 -0.000001047891 -998.892028864311 -0.000000086933 -998.892028869367 -0.000000005056 -998.892028869641 -0.000000000274 -998.892028869660 -0.000000000019 -998.892028870 17 9.950943911376e+02 -5.413822491400e+03 1.879955348949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 1.01947629e+00 -1.06576025e-01 -2.63190786e-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 45 8 8 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 -0.000692294 0.003971221 -0.007553528 -0.002012153 0.001874895 0.006984252 0.008952147 -0.000776320 -0.004478116 0.007497712 0.005784685 -0.017709415 -0.025213410 -0.020551144 0.062360911 0.003941009 0.003373163 0.005449825 0.009214353 -0.003280815 -0.010067500 -0.003754343 -0.001728648 -0.001313308 0.005545414 0.002187959 -0.012451339 -0.004468581 -0.004465127 0.012984005 -0.003046708 0.004025540 -0.002978062 0.003253577 -0.003259794 0.011818776 -0.003533271 0.001833802 -0.012344571 -0.003732842 0.004044870 -0.010439614 0.003270354 -0.001909964 0.002889922 -0.001054539 -0.000319990 0.001882027 -0.004334642 -0.001217279 0.005628703 -0.005115036 -0.002323486 0.008671606 -0.008258322 0.006252813 -0.008996128 0.022967450 0.013862487 -0.045878217 -0.000721530 0.002283414 -0.004758439 0.000053061 0.003283135 0.001156878 -0.001617761 -0.000804314 0.003783516 0.004188280 0.000301897 0.006018301 -0.001851503 0.004571544 0.005189300 0.000659613 0.000588444 0.001716024 0.001483162 -0.000262059 0.000551178 0.000760624 -0.005685124 0.004999338 -0.003622233 -0.002855195 -0.000258662 0.003191003 0.002363377 0.000429672 0.006159879 -0.002364553 -0.004103604 0.005227549 0.003119190 0.003970764 0.002607305 -0.003587654 -0.004971326 -0.004156904 0.004710091 -0.002264131 -0.001430959 -0.004935750 -0.005199639 -0.003576176 -0.001463231 -0.000267298 0.000759731 -0.003795087 0.003396774 0.004464250 -0.002463222 -0.001136498 0.003923762 -0.002818583 0.003301719 0.002592255 0.000312461 -0.002595913 -0.001276941 0.000564100 -0.000510263 0.000378842 -0.000828487 0.001578043 -0.004614485 0.002925208 0.004299369 -0.006146507 -0.002681631 0.001836131 -0.006860194 0.002143159 -0.000621464 0.062360911 0.008921462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.914871396410 -998.914933755806 -0.000062359396 -998.915147523347 -0.000213767541 -998.915146925799 0.000000597548 -998.915148043759 -0.000001117960 -998.915148604513 -0.000000560754 -998.915148712714 -0.000000108201 -998.915148715859 -0.000000003145 -998.915148716054 -0.000000000196 -998.915148716107 -0.000000000053 -998.915148716 10 9.940655916078e+02 -5.305606195280e+03 1.826333873438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805926 -18.800887 -18.774170 -18.761882 -18.750998 -10.021456 -9.979236 -9.964007 -9.955452 -9.947851 -9.946229 -9.943912 -9.941687 -9.921627 -9.918558 -9.917218 -9.916711 -9.912610 -9.891994 -9.885523 -9.878515 -0.999283 -0.983145 -0.945190 -0.930155 -0.920892 -0.788657 -0.727916 -0.716508 -0.695635 -0.689532 -0.669095 -0.647386 -0.634192 -0.585689 -0.564604 -0.559078 -0.549017 -0.546148 -0.512626 -0.509572 -0.493181 -0.469289 -0.456292 -0.449945 -0.434806 -0.431669 -0.417747 -0.417227 -0.410140 -0.405854 -0.400650 -0.390876 -0.387635 -0.385071 -0.382672 -0.375318 -0.373739 -0.359014 -0.350052 -0.346253 -0.339158 -0.329876 -0.326199 -0.321772 -0.317163 -0.300807 -0.294996 -0.289408 -0.285810 -0.282729 -0.280241 -0.278764 -0.263645 -0.251491 -0.237422 -0.222459 -0.217697 -0.206202 -0.203549 -0.076903 -0.046377 0.009392 0.011773 0.046744 0.055332 0.075151 0.084545 0.088077 0.094869 0.098346 0.101326 0.107776 0.107968 0.122402 0.125378 0.129823 0.133868 0.144551 0.145641 0.150005 0.151305 0.153558 0.155887 0.159468 0.164095 0.166566 0.167943 0.172553 0.175638 0.176702 0.184125 0.186318 0.197217 0.201187 0.204494 0.211027 0.212349 0.216902 0.220338 0.226069 0.228821 0.234040 0.237517 0.248439 0.252438 0.255938 0.258172 0.266956 0.274343 0.279442 0.280800 0.283201 0.292327 0.296883 0.305897 0.310351 0.312343 0.313513 0.321416 0.323909 0.329018 0.334388 0.339191 0.342170 0.352187 0.356388 0.365795 0.368537 0.370563 0.386233 0.389736 0.393844 0.398198 0.413504 0.419972 0.426049 0.434194 0.438925 0.443101 0.451333 0.459607 0.470342 0.472514 0.479885 0.486171 0.494581 0.503193 0.513763 0.528018 0.552864 0.566645 0.611169 0.622153 0.631149 0.651476 0.674065 0.707522 0.709344 0.709550 0.739768 0.770414 0.811607 0.830025 0.832017 0.832540 0.842038 0.849279 0.857050 0.859409 0.863749 0.874565 0.887143 0.894973 0.909304 0.929150 0.932022 0.948693 0.957923 0.965380 0.973687 0.983230 0.994375 0.999316 1.029202 1.045599 1.047067 1.049584 1.050081 1.058101 1.069414 1.088603 1.095127 1.096281 1.104249 1.119473 1.128572 1.130937 1.150296 1.158802 1.192334 1.198886 1.206633 1.220170 1.229291 1.252833 1.269569 1.303065 1.352553 1.358379 1.416133 1.473816 1.667303 1.731730 1.744522 1.780562 1.790745 22.260263 22.471087 22.478718 22.489931 22.511275 22.522035 22.561322 22.564102 22.571240 22.586535 22.618010 22.642876 22.656028 22.671030 22.717231 22.773326 41.514822 41.517826 41.533174 41.549840 41.561964 29.116013 29.116146 29.118244 29.118200 29.117227 15.956392 15.957043 15.957848 15.958202 15.958464 15.958559 15.958376 15.959531 15.953612 15.954387 15.954737 15.954401 15.954289 15.957513 15.959014 15.957830 2.482306 2.526767 2.460944 2.499104 2.814465 1.551807 1.559267 1.503778 1.655825 1.614147 1.645664 1.677886 1.641122 1.682780 1.595488 1.579245 1.433400 1.594008 1.299768 1.571289 1.514204 1.560193 1.023006 1.531975 1.040157 1.498297 1.283508 1.469523 1.343123 1.368039 1.339750 1.886868 1.203118 1.219614 1.473958 1.172391 1.400468 1.214285 1.362045 1.640570 1.312881 1.420037 1.170220 1.543277 1.174742 2.160078 1.643000 1.922998 1.245410 1.594898 1.884835 1.276434 1.896202 2.217728 1.229908 2.453838 2.057020 1.830174 2.168936 1.931121 1.397914 2.101868 2.014003 1.976365 1.950481 1.189729 1.241631 1.316179 1.309396 1.235617 1.274471 1.371810 1.832509 1.172817 1.466624 1.327813 1.627358 1.517986 1.490631 1.454839 1.349228 1.299694 1.627224 1.791161 1.385389 1.281542 1.508009 1.384559 1.376042 1.099125 1.092196 1.657649 1.565274 1.282655 1.278534 1.487944 1.471365 1.526862 1.523086 1.632169 1.204022 1.477034 1.922935 1.460732 1.087755 1.430525 1.030970 1.476108 1.647235 1.857806 1.436738 1.228296 1.820987 1.334101 1.460982 1.456113 1.837922 1.731815 1.299322 1.691862 1.399634 1.371145 1.918986 1.712403 1.674648 1.741317 1.991005 1.745015 1.652998 1.940901 1.740288 1.483865 1.599530 1.812778 2.256063 2.431664 2.562695 1.486437 2.157406 2.031443 1.989834 2.264763 2.221112 2.285543 2.338202 2.465340 1.567510 2.029122 2.216362 2.120920 1.736520 3.082945 2.660077 2.465420 2.015145 2.062554 2.628642 2.636403 2.421677 2.488812 2.497621 2.779616 2.750340 2.650664 2.722120 2.752122 2.947342 2.939442 2.805501 2.781263 2.788948 2.834116 2.761687 2.819197 2.932583 3.074393 2.844380 2.987273 3.051564 2.917559 3.001511 2.971836 2.446533 2.791389 3.086999 2.508235 2.540478 2.574118 2.773883 2.671294 2.687027 2.671158 2.640692 2.616083 2.670467 2.647217 2.881201 2.585598 2.865612 2.825027 2.634136 2.729731 2.912164 2.897566 2.852862 2.928347 2.825063 2.945269 2.886174 2.874691 3.005552 5.059102 5.165874 5.409909 5.068008 5.301102 57.410060 57.404501 57.408542 57.408022 57.390719 57.412292 57.396633 57.395953 57.402137 57.395061 57.385809 57.389054 57.391623 57.372783 57.398475 57.382264 105.848901 105.847744 105.846735 105.842029 105.840350 9.940655916078D+02 PT4700.900S 2018-04-13T13:04:19.000+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 44 45 O O 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 -0.283140 -0.299307 -0.265886 -0.292033 -0.233026 -0.369812 -0.259951 -0.357027 -0.262854 -0.269414 -0.697708 -0.275925 -0.308784 0.370180 -0.354129 -0.378762 0.225360 -0.363757 -0.304194 0.167456 -0.502627 0.185541 0.216291 0.189756 0.187579 0.192225 0.218661 0.199185 0.211848 0.220048 0.199438 0.208676 0.214238 0.218678 0.201001 0.225219 0.220028 0.245712 0.257837 0.258387 0.265006 0.276025 0.238049 0.238027 0.227885 0.00000 -10.02146 -9.97924 -9.96401 -9.95545 -9.94785 -9.94623 -9.94391 -9.94169 -9.92163 -9.91856 -9.91722 -9.91671 -9.91261 -9.89199 -9.88552 -9.87851 -0.99928 -0.98314 -0.94519 -0.93016 -0.92089 -0.78866 -0.72792 -0.71651 -0.69564 -0.68953 -0.66909 -0.64739 -0.63419 -0.58569 -0.56460 -0.55908 -0.54902 -0.54615 -0.51263 -0.50957 -0.49318 -0.46929 -0.45629 -0.44994 -0.43481 -0.43167 -0.41775 -0.41723 -0.41014 -0.40585 -0.40065 -0.39088 -0.38763 -0.38507 -0.38267 -0.37532 -0.37374 -0.35901 -0.35005 -0.34625 -0.33916 -0.32988 -0.32620 -0.32177 -0.31716 -0.30081 -0.29500 -0.28941 -0.28581 -0.28273 -0.28024 -0.27876 -0.26364 -0.25149 -0.23742 -0.22246 -0.21770 -0.20620 -0.20355 -0.07690 -0.04638 0.00939 0.01177 0.04674 0.05533 0.07515 0.08455 0.08808 0.09487 0.09835 0.10133 0.10778 0.10797 0.12240 0.12538 0.12982 0.13387 0.14455 0.14564 0.15000 0.15131 0.15356 0.15589 0.15947 0.16409 0.16657 0.16794 0.17255 0.17564 0.17670 0.18413 0.18632 0.19722 0.20119 0.20449 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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 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|44 H 1S|2S|45 H 1S|2S 1.13238 0.85940 0.94201 0.92193 0.96431 1.33193 1.11452 0.18234 0.45843 0.38229 1.13237 0.85941 0.94161 0.91820 0.96353 1.33463 1.11550 0.18725 0.45822 0.37861 1.13232 0.85936 0.94375 0.90694 0.98653 1.27990 1.16608 0.18659 0.44574 0.36107 1.13240 0.85929 0.95018 0.89517 0.99440 1.24779 1.17279 0.19449 0.46362 0.38245 1.13253 0.85917 0.97435 0.85871 1.27260 1.03680 1.06694 0.43090 0.37758 0.25291 1.17430 0.81422 0.72666 0.61652 0.87386 0.88798 0.89914 0.11429 0.11950 0.14540 1.17445 0.81417 0.74616 0.61061 0.79839 0.94607 0.82871 0.03704 0.18373 0.10981 1.17430 0.81433 0.72553 0.59999 0.88940 0.86488 0.89926 0.12006 0.10982 0.14462 1.17440 0.81416 0.74670 0.60251 0.75342 0.94605 0.88941 0.02443 0.19103 0.11220 1.17442 0.81415 0.74803 0.60503 0.74592 0.94514 0.89363 0.03008 0.19111 0.11636 1.17426 0.81438 0.72513 0.68496 0.88102 0.91462 0.90365 0.16174 0.22530 0.20276 1.17440 0.81413 0.74524 0.61676 0.78560 0.96191 0.84242 0.03447 0.19301 0.10313 1.17440 0.81411 0.74775 0.62681 0.77412 0.97220 0.84370 0.05287 0.19145 0.10909 1.17449 0.81402 0.78112 0.29721 0.78791 0.79171 0.94196 -0.05661 0.17347 -0.06809 1.17430 0.81414 0.74612 0.53264 0.92848 0.81245 0.90175 0.08453 0.25134 0.08979 1.17434 0.81410 0.74845 0.55068 0.90134 0.80162 0.92833 0.03897 0.23529 0.17227 1.17430 0.81396 0.75095 0.45815 0.88179 0.82556 0.91714 -0.05035 0.20520 -0.21199 1.17441 0.81395 0.75286 0.58520 0.90210 0.75067 0.94807 0.06190 0.20760 0.15965 1.17441 0.81401 0.75532 0.55764 0.92933 0.75013 0.92332 0.10203 0.20243 0.10076 1.17462 0.81385 0.80331 0.24751 0.87695 0.75359 0.81755 0.07075 0.17010 0.09783 1.17437 0.81432 0.75144 0.66936 0.70563 0.95259 0.97020 0.08013 0.19246 0.19093 0.51143 0.30204 0.51103 0.28236 0.51555 0.28996 0.51405 0.30510 0.51406 0.30204 0.51205 0.26048 0.51335 0.28784 0.51353 0.28785 0.51355 0.28347 0.51344 0.27952 0.51097 0.28499 0.51070 0.27842 0.51122 0.27237 0.51293 0.28155 0.51284 0.27940 0.51259 0.26191 0.51237 0.26123 0.51553 0.22945 0.51124 0.23557 0.51019 0.22151 0.51184 0.21549 0.50988 0.24899 0.50986 0.24894 0.51340 0.25685 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 45 O O 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 -0.289539 -0.289330 -0.268289 -0.292561 -0.262497 -0.371866 -0.249144 -0.342194 -0.254312 -0.263851 -0.687827 -0.271060 -0.306507 0.362802 -0.335544 -0.365375 0.235284 -0.356420 -0.309387 0.173944 -0.501431 0.186529 0.206608 0.194492 0.180851 0.183900 0.227475 0.198819 0.198623 0.202985 0.207048 0.204034 0.210882 0.216411 0.205517 0.207758 0.225495 0.226400 0.255017 0.253187 0.268300 0.272679 0.241133 0.241206 0.229758 0.00000 8.38334146e-01 3.22715659e-01 -2.71711438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1308 0.8203 -0.6906 2.3854 -115.3389 -128.3759 -126.7149 -0.2047 19.3788 5.2997 8.1377 -4.8994 -3.2383 -0.2047 19.3788 5.2997 7.9910 14.6242 -37.2284 51.5919 -19.1767 -65.8937 80.9330 15.8852 -14.6304 -21.9990 -21092.6108 -2647.4437 -775.3799 -3107.6952 1305.2187 -3728.1460 165.6306 289.8005 171.2940 -4384.1752 -4343.1613 -601.6315 415.6241 161.5779 -1328.1380 0 -998.9151487 7.132E-9 1.874E-5 6.0501546,-3.6425528,-2.4076018,-0.1522184,14.4076665,3.9401738 C01 [X(C16H24O5)] 0.8383341 0.3227157 -0.2717114 @ 0.000030960 0.000020070 0.000021571 0.000005567 0.000004293 0.000010820 -0.000014110 -0.000027949 -0.000011906 0.000033572 -0.000009951 0.000017281 0.000023947 0.000014154 -0.000046667 -0.000022915 0.000042129 0.000019013 -0.000035234 -0.000041179 -0.000036792 0.000026584 -0.000018523 0.000012507 0.000025219 -0.000008452 0.000016321 -0.000060528 0.000003491 -0.000011632 -0.000011060 -0.000007142 -0.000000324 0.000028334 -0.000008579 -0.000025834 -0.000014301 -0.000005309 0.000036550 0.000049223 0.000043746 -0.000001590 -0.000016875 -0.000007999 -0.000007013 -0.000031319 -0.000020699 0.000008022 0.000043805 0.000006542 -0.000018538 -0.000009964 0.000002676 0.000007163 0.000018644 0.000005746 0.000005903 -0.000094036 -0.000003684 0.000036731 0.000012013 0.000008119 0.000006432 0.000006698 -0.000004618 -0.000004180 -0.000006450 -0.000013314 -0.000011965 -0.000001570 0.000009862 0.000006736 0.000002514 0.000019570 0.000009433 -0.000010601 0.000002555 -0.000004148 -0.000006625 -0.000003462 -0.000015780 -0.000006380 -0.000007642 0.000002645 0.000013690 0.000011121 -0.000003934 -0.000013666 -0.000007290 0.000003635 0.000017196 -0.000005842 -0.000007864 0.000002923 -0.000003622 0.000002822 0.000002787 -0.000005588 -0.000002753 0.000004320 -0.000005220 -0.000009971 0.000004735 0.000001545 0.000015462 -0.000008412 -0.000001440 -0.000011955 -0.000011966 0.000006172 -0.000004478 0.000008042 0.000009951 -0.000004950 0.000008744 0.000003312 0.000007810 0.000007142 -0.000001026 -0.000004251 0.000004014 0.000005259 0.000002047 -0.000002747 -0.000005041 -0.000002813 0.000000131 0.000007306 0.000002280 -0.000001468 -0.000003468 -0.000000606 -0.000000581 -0.000000579 -0.000001239 272.16819999999984 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289453 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22434.inp" -scrdir="/scratch/" chk=000289453-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289453 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 16 16 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 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 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 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| 0.000157 0.000039 0.087208 0.025750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.964849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.2915841936 258 600 258 80 80 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 45 45 45 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 0 272.16819999999984 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668400 0.000000 7.210464 3.657723 0.000000 13.494676 9.837343 6.379427 0.000000 13.113842 9.474502 6.515437 2.331399 0.000000 2.429502 6.087117 9.636954 15.921008 15.490294 0.000000 1.471752 4.838848 8.474830 14.652362 14.106735 1.531908 0.000000 2.998944 6.474783 9.854060 16.172007 15.877898 1.545546 2.572288 0.000000 1.463495 2.401857 6.050760 12.215486 11.727834 3.762950 2.440027 4.342098 0.000000 2.392446 1.468617 4.826477 11.148994 10.900009 4.812549 3.742389 5.135606 1.527602 0.000000 4.390002 7.880442 11.163896 17.516115 17.310304 2.569078 3.944009 1.543447 5.799164 6.484071 0.000000 4.825603 1.463258 2.394096 8.749659 8.667235 7.248174 6.127652 7.489214 3.740349 2.435801 8.807387 0.000000 6.041426 2.381238 1.473071 7.456553 7.194786 8.465449 7.211189 8.790925 4.771211 3.730349 10.171964 1.527439 0.000000 8.467549 4.831043 1.397727 5.039612 5.127911 10.896539 9.668150 11.154823 7.228554 6.110778 12.497628 3.713789 2.460940 0.000000 8.837681 5.180331 2.491117 4.854166 4.306804 11.236282 9.897056 11.605832 7.483166 6.594943 13.021286 4.386502 2.891817 1.419825 0.000000 9.585764 6.030706 2.380504 4.179971 4.891825 12.009612 10.854842 12.185007 8.428182 7.197346 13.465982 4.761549 3.734643 1.419728 2.463900 0.000000 11.178587 7.510951 4.223743 2.396082 2.442301 13.597107 12.298045 13.898196 9.867627 8.865686 15.274950 6.515002 5.141422 2.829055 2.458158 2.451497 0.000000 10.228407 6.579329 3.749268 3.701771 2.899589 12.617485 11.257846 12.996494 8.858197 8.000684 14.420096 5.784789 4.298585 2.438767 1.407715 2.824681 1.417565 0.000000 10.875115 7.262581 3.677881 2.777296 3.718749 13.304055 12.101218 13.510164 9.663181 8.499161 14.817248 6.071204 4.902082 2.442719 2.836567 1.402677 1.422882 2.450546 0.000000 12.608536 8.940945 5.707942 1.403892 1.257911 15.018562 13.692413 15.338971 11.273258 10.317215 16.730203 7.986879 6.587245 4.312635 3.796800 3.826200 1.484263 2.491620 2.548218 0.000000 14.920520 11.255729 7.843869 1.479500 2.717974 17.342826 16.050703 17.610543 13.619402 12.589079 18.968027 10.202992 8.879164 6.489268 6.185269 5.659292 3.752884 4.922647 4.256636 2.434823 0.000000 3.383981 6.963850 10.571831 16.793425 16.257405 1.109487 2.155679 2.185824 4.579533 5.772545 2.819377 8.198621 9.343001 11.794026 12.048763 12.951365 14.445044 13.410432 14.219504 15.843659 18.197404 0.000000 2.641208 6.205446 9.650437 15.963258 15.617604 1.107774 2.157604 2.183500 4.020850 4.871293 2.793229 7.269325 8.544940 10.937655 11.348185 12.000937 13.668206 12.737038 13.315701 15.103105 17.396611 1.781344 0.000000 2.120250 5.000019 8.629877 14.679655 14.021341 2.191755 1.113216 3.536163 2.697253 4.078598 4.756750 6.349823 7.308734 9.758613 9.883290 10.993501 12.308088 11.212943 12.195009 13.669801 16.052209 2.468301 2.522191 0.000000 2.123182 4.998103 8.613255 14.672912 14.038718 2.190851 1.114242 2.810656 2.688745 4.073151 4.259786 6.334660 7.308273 9.750264 9.894647 10.972728 12.309125 11.227070 12.180109 13.674868 16.048619 2.547354 3.094178 1.803631 0.000000 3.403684 6.651891 10.037945 16.257115 15.880299 2.178118 2.813436 1.109629 4.532006 5.436642 2.183125 7.721301 8.932385 11.290741 11.665974 12.356672 13.972802 13.032245 13.647474 15.387983 17.675037 2.524609 3.095347 3.811969 2.594476 0.000000 2.621845 5.805211 9.018288 15.353214 15.176793 2.168493 2.780176 1.105772 3.917877 4.421937 2.186115 6.681592 8.047139 10.347810 10.893296 11.313719 13.122018 12.290462 12.659334 14.577855 16.804196 3.089161 2.534866 3.818523 3.092226 1.776066 0.000000 2.131753 2.639782 6.199038 12.181617 11.558701 4.122660 2.722964 5.012364 1.111581 2.176388 6.421986 4.028507 4.847098 7.281098 7.396130 8.539906 9.812660 8.733227 9.713734 11.178828 13.554848 4.786494 4.273156 2.503023 3.073839 5.247115 4.739964 0.000000 2.131774 2.655963 6.190613 12.189711 11.598716 4.112237 2.719648 4.518018 1.111425 2.176981 6.049141 4.018587 4.864322 7.286085 7.430328 8.527278 9.831264 8.770429 9.710098 11.202695 13.567166 4.818548 4.622676 3.084559 2.489560 4.432482 4.165334 1.802024 0.000000 2.648153 2.131349 4.999017 11.333427 11.226606 4.907035 4.030564 4.884879 2.176723 1.110528 6.184204 2.696308 4.087531 6.328037 6.943709 7.304987 9.113434 8.342082 8.641016 10.577737 12.787155 5.928576 5.042051 4.620043 4.247371 5.127504 4.022767 3.099953 2.516815 0.000000 2.632824 2.130550 5.028435 11.346199 11.209688 4.897650 4.021302 5.325235 2.176627 1.110296 6.526318 2.728254 4.088935 6.343189 6.930903 7.338309 9.115863 8.327091 8.664996 10.575511 12.796071 5.886655 4.701938 4.245933 4.607287 5.829925 4.593132 2.527713 3.100200 1.802987 0.000000 5.023217 8.618840 12.018249 18.354295 18.048072 2.838484 4.275323 2.201410 6.405916 7.263841 1.106880 9.642508 10.955532 13.327935 13.774345 14.349065 16.077877 15.165584 15.683134 17.519449 19.795126 2.637156 3.151157 4.944124 4.506170 2.552379 3.112894 6.918083 6.598690 7.054320 7.332522 0.000000 4.527967 7.979365 11.174212 17.552500 17.427916 2.834540 4.255895 2.196510 5.985359 6.534184 1.106438 8.825885 10.241512 12.533147 13.121798 13.454314 15.338754 14.528644 14.824532 16.807078 19.015609 3.189697 2.605340 4.953772 4.812606 3.108447 2.548016 6.541952 6.420864 6.290181 6.388012 1.786435 0.000000 5.056147 8.337805 11.466108 17.780009 17.660308 3.533120 4.766569 2.201933 6.403730 6.952534 1.105500 9.166010 10.551258 12.806974 13.390819 13.714772 15.584662 14.783324 15.072240 17.042045 19.234614 3.831996 3.812239 5.678661 4.944421 2.530682 2.537568 7.146632 6.564195 6.487295 7.052924 1.787191 1.786478 0.000000 5.010280 2.131807 2.651694 8.906866 8.981782 7.375150 6.373235 7.677725 4.106144 2.707360 8.894974 1.110727 2.179010 3.979908 4.801178 4.856432 6.763264 6.154714 6.196270 8.234534 10.368475 8.355154 7.227868 6.537980 6.757858 8.058506 6.843391 4.296925 4.634266 3.055145 2.526869 9.757620 8.774394 9.290251 0.000000 5.021706 2.130346 2.632451 8.893153 8.981384 7.381792 6.367443 7.391056 4.094674 2.729089 8.666439 1.110643 2.178843 3.967688 4.801981 4.835001 6.755314 6.154992 6.179023 8.227904 10.355897 8.376997 7.462081 6.766383 6.497245 7.569442 6.497880 4.632545 4.241373 2.515478 3.141770 9.561305 8.729998 8.894127 1.802866 0.000000 6.194716 2.643078 2.130248 7.515899 7.053802 8.578556 7.272362 9.089252 4.877379 4.015058 10.478734 2.176733 1.107136 2.767258 2.854614 4.089303 5.172662 4.200089 5.115593 6.555639 8.893468 9.395313 8.603046 7.200476 7.433155 9.275268 8.426034 4.698100 5.066049 4.621879 4.239001 11.203058 10.506952 10.959236 2.514535 3.100148 0.000000 6.184419 2.622247 2.129886 7.520868 7.065335 8.563833 7.243746 8.830708 4.844479 4.014767 10.269849 2.175658 1.107173 2.772336 2.866669 4.091037 5.180742 4.211765 5.119599 6.564243 8.898762 9.392163 8.782975 7.383230 7.170792 8.833732 8.133159 4.981380 4.681813 4.273647 4.622438 11.014639 10.456517 10.611681 3.099662 2.527127 1.805671 0.000000 8.190667 4.609461 2.782517 5.823292 4.957290 10.544963 9.150249 10.989980 6.783760 6.070136 12.443455 4.104548 2.585263 2.195579 1.093540 3.461244 3.443618 2.167518 3.930057 4.658783 7.087124 11.300287 10.704688 9.080672 9.105475 11.012233 10.351268 6.620709 6.675617 6.516486 6.485276 13.138474 12.586088 12.862227 4.641953 4.651732 2.356238 2.372632 0.000000 9.519914 6.130993 2.559547 4.842537 5.864324 11.914386 10.861177 12.003439 8.479392 7.134453 13.209147 4.740852 4.030184 2.168004 3.443904 1.093987 3.453008 3.918327 2.183650 4.727555 6.296635 12.903747 11.853172 11.070300 11.036230 12.229371 11.075120 8.682068 8.650377 7.135058 7.188866 14.140368 13.146785 13.407372 4.694484 4.663715 4.517604 4.515550 4.352669 0.000000 10.692704 7.111107 4.660667 4.043404 2.559672 13.034709 11.620584 13.480692 9.277389 8.567350 14.940108 6.494563 4.971231 3.438845 2.179685 3.919554 2.165172 1.095086 3.435071 2.665511 5.025132 13.765206 13.197868 11.509482 11.536221 13.468298 12.839017 9.071165 9.125416 8.974100 8.944237 15.631458 15.089110 15.339605 6.924473 6.930648 4.741386 4.755332 2.505535 5.013317 0.000000 11.757518 8.194206 4.551522 2.414641 4.024680 14.180679 13.023842 14.335914 10.594093 9.368456 15.602048 6.932727 5.868419 3.438112 3.929624 2.171985 2.176121 3.437330 1.093128 2.767891 3.813922 15.123127 14.161947 13.147861 13.125476 14.495918 13.447940 10.680528 10.666895 9.451639 9.485541 16.499659 15.579623 15.818897 6.981039 6.959566 6.121260 6.123657 5.023067 2.528793 4.329826 0.000000 15.197105 11.536289 8.226061 2.131136 2.700234 17.606047 16.284066 17.843601 13.867868 12.897177 19.230049 10.545277 9.183263 6.859185 6.433392 6.137170 4.100022 5.125986 4.759991 2.727203 1.103221 18.438021 17.726782 16.304831 16.207202 17.840257 17.057462 13.826024 13.728151 13.066457 13.191951 20.038370 19.338934 19.475038 10.817688 10.656982 9.241324 9.070604 7.266346 6.832405 5.089068 4.428196 0.000000 15.202651 11.543593 8.228080 2.131437 2.698628 17.614321 16.298955 17.972429 13.881805 12.898537 19.341126 10.546874 9.186641 6.861022 6.436027 6.137813 4.100770 5.128174 4.759907 2.726805 1.103230 18.441328 17.639381 16.226350 16.327159 18.062497 17.197829 13.730483 13.866341 13.184107 13.063735 20.141852 19.364869 19.664260 10.665952 10.806642 9.068880 9.252169 7.269776 6.832598 5.091651 4.426739 1.795614 0.000000 15.491926 11.847620 8.321793 2.056691 3.786166 17.920858 16.675058 18.136324 14.235772 13.129528 19.454844 10.710960 9.467436 7.024409 6.910262 6.021633 4.452474 5.741051 4.649256 3.317448 1.099222 18.810416 17.942791 16.715344 16.703197 18.229754 17.289226 14.216924 14.218155 13.273937 13.293356 20.317368 19.471237 19.685786 10.816469 10.799439 9.543033 9.546300 7.876606 6.495293 5.973489 3.967419 1.816647 1.816682 0.000000 C16H24O5 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 0 272.16819999999984 AuxInfo=1/0/N:11,21,8,6,18,19,15,16,7,9,10,12,13,17,14,20,5,4,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.1/rA:45OOOOO1CCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7093326 0.0499940 0.0489331 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= 15225 NPrTT= 76758 LenC2= 10123 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 227 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -998.541932190472 -998.534944274921 0.006987915551 -998.763735532773 -0.228791257852 -997.994197490722 0.769538042051 -998.847509718523 -0.853312227801 -998.911973992841 -0.064464274319 -998.914883022128 -0.002909029286 -998.915101426531 -0.000218404403 -998.915136555572 -0.000035129041 -998.915144701585 -0.000008146013 -998.915134621663 0.000010079922 -998.915135333417 -0.000000711753 -998.915135005751 0.000000327665 -998.915135567559 -0.000000561808 -998.915135620862 -0.000000053304 -998.915135621851 -0.000000000989 -998.915135621898 -0.000000000047 -998.915135621906 -0.000000000008 -998.915135622 18 9.940656965311e+02 -5.305606444248e+03 1.826334027901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 540000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.82D+02 1.53D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.84D+02 3.25D+00. 135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.26D-01 9.42D-02. 135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.97D-04 1.99D-03. 77 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.37D-08 1.83D-05. 7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.42D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.07D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.735 5.519 175.989 4.231 4.618 119.956 447.562 20.909 353.327 11.082 19.805 191.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3250.900S 2018-04-13T13:17:59.000+02:00 -18.80593 -18.80089 -18.77418 -18.76188 -18.75100 -10.02146 -9.97923 -9.96401 -9.95545 -9.94785 -9.94623 -9.94391 -9.94168 -9.92162 -9.91855 -9.91721 -9.91670 -9.91260 -9.89199 -9.88552 -9.87851 -0.99928 -0.98314 -0.94519 -0.93016 -0.92089 -0.78866 -0.72791 -0.71650 -0.69563 -0.68953 -0.66909 -0.64739 -0.63419 -0.58569 -0.56460 -0.55908 -0.54902 -0.54615 -0.51262 -0.50957 -0.49318 -0.46929 -0.45629 -0.44994 -0.43481 -0.43167 -0.41775 -0.41723 -0.41014 -0.40585 -0.40065 -0.39087 -0.38763 -0.38507 -0.38267 -0.37532 -0.37374 -0.35901 -0.35005 -0.34625 -0.33915 -0.32987 -0.32620 -0.32177 -0.31716 -0.30081 -0.29500 -0.28941 -0.28581 -0.28273 -0.28024 -0.27877 -0.26365 -0.25149 -0.23742 -0.22246 -0.21770 -0.20620 -0.20355 -0.07690 -0.04637 0.00939 0.01177 0.04674 0.05533 0.07516 0.08455 0.08808 0.09487 0.09834 0.10134 0.10778 0.10797 0.12241 0.12538 0.12983 0.13387 0.14456 0.14564 0.15001 0.15131 0.15356 0.15589 0.15947 0.16409 0.16657 0.16794 0.17255 0.17564 0.17669 0.18412 0.18632 0.19721 0.20119 0.20450 0.21103 0.21235 0.21690 0.22034 0.22607 0.22882 0.23404 0.23751 0.24844 0.25246 0.25594 0.25821 0.26696 0.27435 0.27945 0.28080 0.28322 0.29233 0.29688 0.30591 0.31036 0.31234 0.31354 0.32144 0.32392 0.32903 0.33440 0.33920 0.34217 0.35219 0.35639 0.36582 0.36854 0.37058 0.38626 0.38975 0.39383 0.39816 0.41350 0.41996 0.42604 0.43420 0.43893 0.44312 0.45133 0.45961 0.47035 0.47253 0.47989 0.48618 0.49457 0.50316 0.51376 0.52802 0.55286 0.56665 0.61117 0.62215 0.63112 0.65143 0.67405 0.70751 0.70934 0.70955 0.73974 0.77042 0.81160 0.83002 0.83199 0.83253 0.84207 0.84929 0.85705 0.85939 0.86374 0.87456 0.88714 0.89499 0.90930 0.92917 0.93203 0.94872 0.95793 0.96539 0.97370 0.98322 0.99438 0.99932 1.02921 1.04558 1.04706 1.04958 1.05008 1.05810 1.06942 1.08860 1.09513 1.09629 1.10425 1.11948 1.12857 1.13101 1.15029 1.15882 1.19234 1.19889 1.20665 1.22017 1.22933 1.25284 1.26957 1.30308 1.35254 1.35838 1.41613 1.47379 1.66730 1.73173 1.74452 1.78057 1.79075 22.26027 22.47109 22.47872 22.48993 22.51128 22.52203 22.56133 22.56410 22.57125 22.58653 22.61801 22.64288 22.65603 22.67104 22.71724 22.77333 41.51482 41.51782 41.53317 41.54984 41.56196 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 45 O O 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 -0.289561 -0.289349 -0.268245 -0.292525 -0.262467 -0.371836 -0.249066 -0.342180 -0.254265 -0.263829 -0.687786 -0.271061 -0.306604 0.362754 -0.335431 -0.365401 0.235275 -0.356424 -0.309403 0.173901 -0.501490 0.186506 0.206583 0.194490 0.180816 0.183879 0.227457 0.198802 0.198618 0.202980 0.207050 0.204021 0.210867 0.216408 0.205502 0.207771 0.225526 0.226413 0.254995 0.253193 0.268307 0.272672 0.241150 0.241212 0.229776 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 O O O O O C C C C C C C C C C C C C C C C -0.289561 -0.289349 -0.268245 -0.292525 -0.262467 0.021252 0.126239 0.069157 0.143156 0.146201 -0.056491 0.142212 0.145335 0.362754 -0.080436 -0.112208 0.235275 -0.088117 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