Gaussian 09 GINC-KIMIK2124 CBGUSER 000072282 EM64L-G09RevD.01 7-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 276.15689999999984 0 1 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6615.inp" -scrdir="/scratch/" chk=000072282.chk nprocshared=8 mem=31GB #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 000072282 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 16 16 16 16 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 7 12 8 28 10 17 31 18 32 21 33 8 9 22 10 23 13 14 11 12 15 16 17 24 20 25 19 26 18 27 21 19 29 21 30 1.4364 1.3712 1.4182 0.9724 1.2256 1.3624 0.9731 1.3615 0.9727 1.3621 0.9726 1.5314 1.5167 1.1008 1.5095 1.0955 1.3941 1.3941 1.4786 1.398 1.3972 1.3954 1.3948 1.0873 1.3948 1.0865 1.3953 1.0863 1.3951 1.0872 1.3949 1.3952 1.0869 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 17 18 21 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 3 3 8 10 10 12 1 1 11 9 9 17 9 9 20 11 11 19 12 12 18 4 4 13 5 5 16 15 15 18 14 14 21 6 6 17 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 28 31 32 33 8 9 22 9 22 22 7 10 23 10 23 23 13 14 14 8 11 11 12 15 15 11 16 16 17 24 24 20 25 25 19 26 26 18 27 27 13 21 21 16 19 19 18 29 29 21 30 30 17 20 20 112.9466 108.2082 108.3147 108.9018 109.013 111.3596 109.788 106.6595 111.773 109.6841 107.3682 112.5248 106.5032 108.7219 109.52 110.5908 108.8412 119.9548 119.944 120.1012 122.4595 121.3246 116.1489 119.245 120.413 120.3057 123.4515 116.6966 119.8306 119.9511 120.3748 119.674 119.9528 121.3786 118.6664 119.5898 121.3655 119.0417 119.9226 120.1669 119.908 119.4612 120.5403 119.9985 119.9347 119.9266 120.1387 120.1922 119.1802 120.6254 119.9948 119.2442 120.7609 120.5578 119.4406 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 28 28 28 31 31 32 32 33 33 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 14 14 7 7 13 13 3 3 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 4 4 13 13 5 5 16 16 14 14 30 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 7 7 7 12 12 8 8 8 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 8 9 22 11 16 7 10 23 13 21 16 19 17 20 2 10 23 2 10 23 2 10 23 13 14 13 14 13 14 3 11 3 11 3 11 17 24 17 24 20 25 20 25 12 15 12 15 1 16 1 16 19 26 19 26 18 27 18 27 4 21 4 21 21 30 21 30 18 29 18 29 5 19 5 19 6 20 6 20 15 29 15 29 6 17 6 17 -56.0238 179.6442 63.6164 26.2311 -155.4534 49.3794 -70.6302 172.2374 179.9851 0.029 -179.996 -0.0205 179.983 0.0164 -61.1143 57.1349 177.0825 62.0911 -179.6598 -59.7121 -178.9435 -60.6943 59.2533 -146.2592 33.7839 89.6492 -90.3077 -30.6799 149.3632 -84.2495 92.8079 153.8167 -29.126 32.8037 -150.139 -179.9619 -0.0922 -0.0051 179.8647 179.9531 0.5116 -0.0038 -179.4452 177.9878 0.1709 0.8944 -176.9225 2.0539 -176.2112 179.8731 1.608 177.1733 -2.1926 -0.6203 -179.9862 -179.9335 0.6427 -1.5537 179.0225 -179.9439 0.0125 0.1855 -179.8582 0.0052 -179.8799 179.4617 -0.4234 -0.4193 -179.8797 178.9615 -0.4989 -179.5035 0.5211 -0.0781 179.9465 -0.0216 179.9448 -179.9775 -0.0111 -179.5056 -0.0531 0.4698 179.9223 179.969 0.0023 -0.1477 179.8855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9652 LenP2D= 31524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.03D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00430 0.00696 0.01204 0.01526 0.01761 0.01908 0.02115 0.02137 0.02144 0.02149 0.02150 0.02153 0.02154 0.02157 0.02157 0.02159 0.02164 0.02167 0.02169 0.02170 0.02184 0.02191 0.02197 0.02224 0.02838 0.04521 0.04858 0.05209 0.06589 0.07753 0.08829 0.12953 0.14779 0.15930 0.15995 0.16000 0.16001 0.16007 0.16017 0.16043 0.16282 0.16647 0.18050 0.18731 0.20926 0.22011 0.22535 0.23172 0.23636 0.24493 0.24661 0.24745 0.24989 0.25008 0.25168 0.25351 0.25855 0.28115 0.30623 0.31063 0.33108 0.33593 0.34297 0.35060 0.35146 0.35154 0.35194 0.35221 0.35251 0.35533 0.40530 0.42043 0.42449 0.42682 0.42846 0.45374 0.45630 0.46358 0.46430 0.46557 0.46634 0.46875 0.48472 0.49376 0.52078 0.52610 0.52784 0.52836 0.52914 0.53541 0.55106 0.91503 RFO step: Lambda=-1.72909424D-08. 1 2 3 0.00195701 0.00000180 0.00000000 0.00000095 0.00000003 0.00000003 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 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 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 2.83682 2.65542 2.77747 1.87760 2.38956 2.64003 1.87752 2.64098 1.87021 2.67218 1.86446 2.93096 2.85722 2.09773 2.92241 2.08080 2.67748 2.67222 2.79832 2.70406 2.68464 2.65784 2.65532 2.07012 2.67164 2.06462 2.64672 2.06939 2.66454 2.06395 2.68505 2.69337 2.07269 2.65669 2.07328 2.00874 1.89409 1.89966 1.94196 1.95643 1.88532 1.88330 1.87659 2.00473 1.88482 1.92485 1.95154 1.91090 1.83939 1.91016 1.93585 1.91484 2.06761 2.12304 2.09182 2.12396 2.16236 1.99619 2.10474 2.11389 2.06397 2.13096 2.03365 2.11854 2.09680 2.12288 2.06350 2.09813 2.09278 2.09185 2.11737 2.05091 2.11478 2.07259 2.10827 2.10217 2.09510 2.09989 2.08816 2.03168 2.13451 2.11695 2.07673 2.10520 2.10123 2.08700 2.09679 2.09939 1.98652 2.19230 2.10431 -0.92411 -3.10110 1.10599 0.36696 -2.78427 0.78971 -1.33026 2.89455 3.13488 0.00341 3.12362 -0.00729 -3.12426 0.02900 -1.04089 1.07951 -3.08855 1.06169 -3.10109 -0.98597 -3.06564 -0.94523 1.16989 -2.61567 0.56672 1.56382 -1.53698 -0.57057 2.61181 -1.65973 1.44376 2.47872 -0.70098 0.35092 -2.82877 -3.08651 0.05435 0.01504 -3.12729 3.09578 -0.07722 -0.00446 3.10572 -3.03790 0.14099 0.14275 -2.96155 0.04725 -3.08424 -3.13059 0.02111 3.08704 -0.03843 -0.01811 3.13961 -3.13937 0.02137 -0.00734 -3.12979 3.14018 -0.01146 -0.00071 3.13084 -0.00958 3.13577 -3.11977 0.02558 0.00162 -3.13218 3.12649 -0.00730 -3.14094 -0.00992 -0.01843 3.11259 -0.00176 3.12881 -3.13327 -0.00271 -3.13996 -0.00615 0.01283 -3.13654 -3.14080 0.01320 -0.00297 -3.13215 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00006 0.00007 -0.00001 -0.00012 -0.00003 0.00000 -0.00006 -0.00009 -0.00005 0.00001 -0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 -0.00003 -0.00007 -0.00006 -0.00002 -0.00007 -0.00002 0.00010 0.00003 -0.00027 0.00017 0.00000 -0.00022 0.00006 0.00002 0.00000 0.00019 -0.00006 -0.00008 0.00002 0.00006 -0.00010 -0.00003 0.00012 -0.00003 0.00003 0.00000 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00004 -0.00001 -0.00011 0.00011 -0.00004 -0.00002 0.00006 -0.00005 0.00011 -0.00006 0.00004 -0.00006 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 0.00010 0.00005 -0.00009 0.00004 -0.00031 -0.00004 -0.00011 0.00045 0.00040 -0.00086 -0.00076 -0.00074 0.00015 0.00010 0.00026 0.00023 0.00028 0.00030 -0.00002 -0.00009 -0.00003 -0.00008 -0.00014 -0.00009 -0.00013 -0.00019 -0.00014 -0.00240 -0.00243 -0.00228 -0.00230 -0.00231 -0.00233 0.00010 0.00010 0.00033 0.00033 0.00013 0.00013 -0.00006 -0.00007 -0.00004 -0.00004 -0.00001 0.00012 -0.00002 0.00010 -0.00021 -0.00029 -0.00021 -0.00029 -0.00016 -0.00011 -0.00008 -0.00003 0.00010 0.00009 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00003 0.00007 0.00006 0.00003 -0.00006 -0.00009 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00002 0.00005 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00011 0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00003 0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00007 0.00001 -0.00008 0.00007 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00009 0.00001 0.00010 0.00000 -0.00033 0.00020 0.00003 -0.00025 0.00010 0.00005 0.00002 0.00012 -0.00005 -0.00016 0.00009 0.00007 -0.00004 -0.00006 0.00010 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00003 -0.00009 0.00012 -0.00004 0.00001 0.00003 -0.00004 0.00008 -0.00004 0.00006 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00008 -0.00001 -0.00004 0.00006 -0.00021 0.00012 0.00003 0.00045 0.00027 -0.00106 -0.00099 -0.00102 0.00010 0.00013 0.00015 0.00034 0.00030 0.00027 -0.00013 -0.00015 -0.00012 -0.00021 -0.00023 -0.00019 -0.00024 -0.00026 -0.00022 -0.00311 -0.00313 -0.00299 -0.00300 -0.00304 -0.00305 -0.00004 0.00003 0.00018 0.00026 0.00005 0.00013 -0.00009 -0.00009 -0.00008 -0.00008 0.00003 0.00016 0.00002 0.00015 0.00005 -0.00010 -0.00002 -0.00018 -0.00031 -0.00012 -0.00016 0.00003 0.00016 0.00011 0.00001 -0.00003 0.00016 0.00014 -0.00002 -0.00004 0.00010 0.00007 0.00010 0.00007 0.00006 0.00001 -0.00008 -0.00012 -0.00006 -0.00006 -0.00001 -0.00001 0.00015 -0.00003 0.00017 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00012 -0.00013 0.00007 0.00007 -0.00004 -0.00007 0.00001 -0.00002 2.83654 2.65547 2.77749 1.87759 2.38959 2.64002 1.87752 2.64097 1.87020 2.67224 1.86445 2.93103 2.85736 2.09773 2.92229 2.08079 2.67750 2.67215 2.79829 2.70401 2.68464 2.65781 2.65528 2.07012 2.67170 2.06462 2.64672 2.06939 2.66456 2.06395 2.68506 2.69334 2.07268 2.65663 2.07327 2.00875 1.89413 1.89964 1.94195 1.95634 1.88533 1.88340 1.87659 2.00440 1.88501 1.92488 1.95130 1.91100 1.83945 1.91018 1.93597 1.91479 2.06745 2.12312 2.09189 2.12392 2.16230 1.99630 2.10470 2.11393 2.06397 2.13091 2.03365 2.11858 2.09675 2.12288 2.06355 2.09811 2.09269 2.09197 2.11734 2.05092 2.11481 2.07255 2.10835 2.10213 2.09515 2.09983 2.08816 2.03169 2.13450 2.11695 2.07675 2.10518 2.10123 2.08696 2.09675 2.09947 1.98651 2.19225 2.10437 -0.92432 -3.10098 1.10602 0.36741 -2.78400 0.78866 -1.33126 2.89353 3.13499 0.00354 3.12377 -0.00695 -3.12397 0.02927 -1.04102 1.07936 -3.08867 1.06148 -3.10132 -0.98616 -3.06587 -0.94549 1.16967 -2.61878 0.56359 1.56083 -1.53998 -0.57361 2.60876 -1.65977 1.44380 2.47890 -0.70072 0.35098 -2.82865 -3.08661 0.05425 0.01496 -3.12737 3.09581 -0.07706 -0.00444 3.10587 -3.03785 0.14088 0.14272 -2.96173 0.04694 -3.08436 -3.13075 0.02114 3.08720 -0.03831 -0.01810 3.13958 -3.13921 0.02151 -0.00737 -3.12983 3.14027 -0.01139 -0.00061 3.13090 -0.00952 3.13578 -3.11985 0.02545 0.00156 -3.13224 3.12648 -0.00731 -3.14079 -0.00995 -0.01826 3.11258 -0.00180 3.12879 -3.13329 -0.00270 -3.14008 -0.00628 0.01290 -3.13647 -3.14084 0.01313 -0.00296 -3.13218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.007531 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.513400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 7 12 8 28 10 17 31 18 32 21 33 8 9 22 10 23 13 14 11 12 15 16 17 24 20 25 19 26 18 27 21 19 29 21 30 1.5012 1.4052 1.4698 0.9936 1.2645 1.397 0.9935 1.3975 0.9897 1.4141 0.9866 1.551 1.512 1.1101 1.5465 1.1011 1.4169 1.4141 1.4808 1.4309 1.4207 1.4065 1.4051 1.0955 1.4138 1.0926 1.4006 1.0951 1.41 1.0922 1.4209 1.4253 1.0968 1.4059 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 17 18 21 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 3 3 8 10 10 12 1 1 11 9 9 17 9 9 20 11 11 19 12 12 18 4 4 13 5 5 16 15 15 18 14 14 21 6 6 17 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 28 31 32 33 8 9 22 9 22 22 7 10 23 10 23 23 13 14 14 8 11 11 12 15 15 11 16 16 17 24 24 20 25 25 19 26 26 18 27 27 13 21 21 16 19 19 18 29 29 21 30 30 17 20 20 115.0926 108.5235 108.8426 111.2661 112.0954 108.021 107.905 107.5208 114.8624 107.9921 110.2856 111.8151 109.4864 105.3894 109.444 110.9161 109.712 118.4652 121.641 119.8526 121.6938 123.8939 114.3734 120.5928 121.1172 118.2567 122.0947 116.5196 121.3833 120.1378 121.6323 118.2298 120.2142 119.9072 119.8541 121.3166 117.5088 121.168 118.7504 120.795 120.4454 120.0402 120.3145 119.6427 116.4065 122.2986 121.2921 118.9877 120.6193 120.3915 119.5764 120.1371 120.2861 113.8191 125.6094 120.5682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 28 28 28 31 31 32 32 33 33 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 14 14 7 7 13 13 3 3 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 4 4 13 13 5 5 16 16 14 14 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 7 7 7 12 12 8 8 8 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 8 9 22 11 16 7 10 23 13 21 16 19 17 20 2 10 23 2 10 23 2 10 23 13 14 13 14 13 14 3 11 3 11 3 11 17 24 17 24 20 25 20 25 12 15 12 15 1 16 1 16 19 26 19 26 18 27 18 27 4 21 4 21 21 30 21 30 18 29 18 29 5 19 5 19 6 20 6 20 15 29 15 29 6 17 6 -52.9478 -177.68 63.3685 21.0254 -159.5269 45.2473 -76.2184 165.8454 179.6156 0.1951 178.97 -0.4176 -179.0071 1.6618 -59.6388 61.8513 -176.9609 60.8303 -177.6795 -56.4918 -175.648 -54.1578 67.0299 -149.8667 32.4705 89.6003 -88.0625 -32.6913 149.6459 -95.0954 82.7216 142.02 -40.1631 20.1063 -162.0768 -176.8442 3.1138 0.8616 -179.1804 177.3753 -4.4245 -0.2557 177.9445 -174.0589 8.0779 8.1789 -169.6844 2.7073 -176.7138 -179.3695 1.2094 176.8741 -2.2018 -1.0377 179.8864 -179.8727 1.2242 -0.4208 -179.3238 179.9188 -0.6568 -0.0406 179.3838 -0.5487 179.6666 -178.7498 1.4654 0.0928 -179.4604 179.1349 -0.4183 -179.9629 -0.5686 -1.0559 178.3384 -0.1006 179.2679 -179.5234 -0.155 -179.9066 -0.3523 0.7353 -179.7105 -179.9543 0.7563 -0.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925939 0.000000 4.105680 3.040109 0.000000 5.969467 6.102773 7.643198 0.000000 4.741431 6.826540 6.356346 10.437583 0.000000 6.297760 6.353136 8.746073 2.779633 10.792957 0.000000 1.436380 2.453618 3.606721 4.902081 5.927319 5.666971 0.000000 2.451645 1.418179 2.401368 5.585216 6.423926 6.394657 1.531367 0.000000 2.416352 2.987943 4.868707 3.654368 7.115339 4.150245 1.516732 2.523621 0.000000 2.880304 2.346527 1.225572 6.919834 5.625712 7.862001 2.483665 1.509534 3.842873 0.000000 2.438872 3.218980 2.360654 7.593910 4.148343 8.377100 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2.445624 6.027567 6.650758 6.134167 1.405135 2.826323 8.051151 7.158854 0.000000 3.684183 5.476385 5.131286 9.620312 1.397545 10.061430 4.853611 5.132026 6.094873 4.309648 2.829905 2.423649 7.241082 6.414241 2.434717 1.410016 8.461267 0.000000 4.231140 5.418404 4.328297 9.959621 2.472482 10.641516 5.084654 4.991766 6.494417 3.815615 2.459330 2.826874 7.555800 6.997512 1.400586 2.471268 8.866390 1.425269 0.000000 4.208930 4.462516 7.117895 3.729669 8.659534 2.508185 3.848419 4.661390 2.451627 6.096135 6.411398 5.593480 2.830822 1.413768 7.797594 6.392060 2.455003 7.769569 8.402234 0.000000 5.035227 5.202465 7.518306 2.444267 9.635103 1.414056 4.330053 5.143837 2.819314 6.617428 7.111306 6.419708 2.442984 2.436642 8.525398 7.320619 1.420866 8.687656 9.235024 1.405857 0.000000 2.118765 3.435627 3.633397 4.960576 6.118239 6.188498 1.110073 2.168292 2.163826 2.690714 2.960404 2.728275 2.658685 3.414577 4.231091 3.896819 4.045518 4.918020 5.067009 4.585258 4.828885 0.000000 3.439356 2.057097 2.608700 5.213673 7.506152 6.329774 2.199417 1.101113 2.835013 2.180079 3.456910 3.903422 3.213076 3.824814 4.687189 5.308433 4.364345 6.151811 5.907387 4.845864 5.058896 2.560337 0.000000 4.078641 4.480496 5.215530 2.634015 8.507523 4.526879 2.741538 3.487570 2.199000 4.575557 5.290603 5.074730 1.095462 3.453440 6.596951 6.226724 2.151888 7.352996 7.524261 3.925920 3.425830 2.471718 3.118174 0.000000 2.495313 3.124903 5.846610 5.315598 6.677119 4.673539 2.774253 3.516456 2.175755 4.685104 4.682998 3.749202 3.439552 1.092552 5.979938 4.454432 3.918633 5.791034 6.458567 2.174904 3.426375 3.751627 4.158678 4.360211 0.000000 4.632087 4.782199 2.602561 9.559096 4.642879 10.562542 4.875734 4.219872 6.367492 2.708331 2.157445 3.429373 7.232577 7.114624 1.095076 3.931177 8.596962 3.440007 2.179085 8.507876 9.158468 4.800672 4.853859 7.021079 6.775811 0.000000 2.612730 5.114671 5.848866 8.320982 2.603604 8.412462 4.055350 4.867507 4.876387 4.705511 3.465981 2.178064 6.076372 4.912890 3.928528 1.092197 7.098061 2.177555 3.460175 6.132194 7.116520 4.292066 5.911101 6.422117 4.257758 5.023247 0.000000 2.443644 0.993582 3.757089 6.622789 6.032394 6.643410 2.574659 2.018742 3.162930 2.766701 3.026154 2.857960 4.412080 3.141021 4.198053 3.924544 5.351954 4.859727 4.990634 4.374343 5.329347 3.585979 2.875903 4.916346 2.639596 4.747051 4.356212 0.000000 5.327684 6.382558 5.008041 11.013347 2.737041 11.737063 6.154685 5.980938 7.580840 4.699618 3.454306 3.923650 8.618203 8.090033 2.174743 3.461872 9.942409 2.194568 1.096818 9.494874 10.329759 6.089484 6.848636 8.540652 7.532443 2.526004 4.362496 5.977695 0.000000 4.856471 5.049273 7.929197 4.617516 9.018196 2.789846 4.734096 5.477767 3.445942 6.879381 7.098915 6.199028 3.927935 2.181733 8.442766 6.857998 3.450231 8.230596 8.952652 1.097133 2.176205 5.544533 5.738406 5.022975 2.508590 9.192727 6.492678 4.832280 10.031264 0.000000 6.781701 6.865943 8.519633 0.993542 11.391342 2.152319 5.738568 6.464935 4.403807 7.851437 8.556810 8.073653 3.242555 4.639196 9.944389 9.074108 1.958425 10.378739 10.782418 3.852034 2.451878 5.847684 6.031246 3.597648 5.713437 10.441228 8.962515 7.229773 11.850095 4.562379 0.000000 5.609813 7.376925 6.827767 11.511356 0.989672 11.889197 6.822503 7.095465 8.027204 6.165976 4.702742 4.402827 9.164400 8.268998 3.921508 3.233590 10.360982 1.983909 2.533870 9.581008 10.542993 6.825668 8.103408 9.260299 7.577517 4.668729 3.577424 6.717454 2.374860 9.955600 12.257486 0.000000 6.772447 6.808046 9.399301 3.683644 11.179460 0.986631 6.247277 6.993819 4.745757 8.494657 8.949263 8.170195 4.434801 4.010575 10.353423 8.947180 3.235176 10.339942 10.991169 2.613947 2.005634 6.807823 6.910824 5.364499 4.749520 11.018196 8.605678 6.858667 12.086458 2.482337 3.111726 12.120627 0.000000 0.6854428 0.1462628 0.1312697 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= 224 224 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9605 LenP2D= 31243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.47970907006 -1028.60034670430 -0.120637634240 -1028.73086134607 -0.130514641763 -1025.63859709036 3.092264255704 -1028.48149896984 -2.842901879475 -1028.81583040601 -0.334331436170 -1028.83390881164 -0.018078405631 -1028.83512828420 -0.001219472560 -1028.83558480031 -0.000456516110 -1028.83559095781 -0.000006157505 -1028.83559331780 -0.000002359991 -1028.83546850019 0.000124817618 -1028.83546886402 -0.000000363839 -1028.83546875955 0.000000104476 -1028.83546900960 -0.000000250056 -1028.83546901431 -0.000000004703 -1028.83546901452 -0.000000000213 -1028.83546901462 -0.000000000105 -1028.83546901466 -0.000000000033 -1028.83546901 19 1.025684352759e+03 -5.641177241614e+03 1.969895847240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75761544e-01 1.66860500e+00 3.44772648e-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 8 8 8 8 8 8 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 0.006243273 0.015721886 0.014385701 0.017238530 -0.012959723 0.023780608 -0.016052390 -0.056765390 -0.002579127 0.008295441 -0.011513103 -0.021726333 0.001185106 0.026744443 0.001151024 0.036583268 -0.002964881 -0.014685232 0.034764409 -0.011733960 -0.016572681 -0.004316401 0.000064765 -0.021888964 -0.019680560 0.003019834 0.000829813 -0.004855899 0.034430746 -0.007832013 0.015614739 -0.021501554 0.000768810 -0.021521064 0.019894705 0.001396336 -0.003078274 -0.003021953 -0.004859435 -0.002587814 0.004892530 0.013179123 -0.015775349 0.007222609 -0.001391648 0.004919508 0.017012001 0.001277024 -0.009287556 -0.002640217 0.000606838 0.011516085 -0.007287712 0.002288881 -0.007176875 -0.022407203 -0.001995051 -0.008154213 -0.000294958 0.001452797 -0.027283957 0.006253856 0.017354893 -0.002612454 -0.005760870 -0.006304231 0.004894877 -0.002160643 0.002109437 0.001634669 -0.002222047 -0.005720718 -0.005121461 0.001858620 0.000529863 0.003333425 -0.006841192 0.000406176 0.001955416 0.003744432 -0.000256705 -0.006699153 0.014262105 0.010931663 -0.007924914 0.000045315 -0.001091651 0.003870918 0.003990215 0.006066242 0.018833540 0.003169038 0.000673844 -0.016563402 0.000956114 -0.002020803 0.007808533 0.006792194 0.009735519 0.056765390 0.013402746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.86082880858 -1028.86085138221 -0.000022573625 -1028.86085034820 0.000001034011 -1028.86085164960 -0.000001301406 -1028.86085166201 -0.000000012404 -1028.86085167744 -0.000000015431 -1028.86085167840 -0.000000000967 -1028.86085167842 -0.000000000020 -1028.86085167846 -0.000000000035 -1028.86085168 9 1.024157323911e+03 -5.588610717976e+03 1.944701096584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818415 -18.816643 -18.815298 -18.792620 -18.775920 -18.757786 -9.998755 -9.992839 -9.991224 -9.984184 -9.978680 -9.973814 -9.968189 -9.932734 -9.929668 -9.929633 -9.925575 -9.923289 -9.921897 -9.914085 -9.912370 -0.998241 -0.995780 -0.995446 -0.966567 -0.954450 -0.937729 -0.802480 -0.789750 -0.737663 -0.714821 -0.699141 -0.687221 -0.675270 -0.617854 -0.602400 -0.580722 -0.572766 -0.558969 -0.525409 -0.516698 -0.509044 -0.492775 -0.474234 -0.461320 -0.456649 -0.439669 -0.434490 -0.416216 -0.411201 -0.402225 -0.399723 -0.392504 -0.387589 -0.384514 -0.366091 -0.364130 -0.361630 -0.352355 -0.340854 -0.332565 -0.325216 -0.323991 -0.319535 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13237 0.85928 0.94415 0.93456 0.98317 1.16911 1.26375 0.19614 0.36535 0.44386 1.13239 0.85938 0.95146 0.91678 1.29927 1.13608 0.98947 0.49272 0.34534 0.28257 1.13255 0.85913 0.97827 0.86539 1.30672 1.08396 0.96931 0.42701 0.23569 0.34725 1.13230 0.85945 0.94795 0.90025 1.00039 1.26419 1.19284 0.21512 0.48790 0.43545 1.13231 0.85943 0.95014 0.89749 1.01466 1.13701 1.30283 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0.00000 -3.52381779e-01 1.86983440e+00 4.65812782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8957 4.7526 1.1840 4.9791 -76.6479 -136.5363 -120.7152 2.4122 12.4854 7.7334 34.6519 -25.2365 -9.4154 2.4122 12.4854 7.7334 -98.2583 43.6634 13.5982 41.2352 93.0042 51.6632 13.7979 17.8316 5.3101 26.1256 -5578.8950 -1667.8391 -548.1384 47.2532 396.6335 -18.1901 -45.9820 41.0504 -23.3219 -1556.1541 -1428.1588 -344.1262 61.0325 40.9924 61.4871 0 -1028.8608517 6.331E-9 1.333E-5 25.7628282,-18.762701,-7.0001271,1.7934083,9.2826076,5.7495642 C01 [X(C15H12O6)] -0.3523818 1.8698344 0.4658128 @ 0.000005719 -0.000028837 -0.000013241 0.000007813 0.000018126 -0.000004172 -0.000010144 -0.000000530 -0.000007750 -0.000002997 0.000005353 0.000008624 0.000001552 -0.000000738 -0.000003744 0.000017158 -0.000006815 0.000005642 -0.000043944 0.000029736 -0.000005951 -0.000019900 -0.000032406 -0.000005786 0.000022414 0.000012015 0.000044838 0.000035657 0.000015492 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AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000072282 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25468.inp" -scrdir="/scratch/" chk=000072282-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 000072282 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 16 16 16 16 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000046 0.026591 0.006228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.8914591604 234 552 234 75 75 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 33 33 33 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 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914177 0.000000 4.192147 3.261633 0.000000 6.077127 6.219572 7.637738 0.000000 4.776560 6.737145 6.515698 10.673874 0.000000 6.430112 6.496906 8.850845 2.698507 10.965387 0.000000 1.501180 2.502018 3.635176 4.943134 6.064272 5.737104 0.000000 2.469767 1.469772 2.458724 5.669743 6.469697 6.503514 1.550999 0.000000 2.436234 3.063950 4.928754 3.722505 7.189068 4.228171 1.511978 2.581396 0.000000 2.932956 2.463385 1.264499 6.996533 5.705751 7.995724 2.528654 1.546476 3.912084 0.000000 2.481692 3.205753 2.424904 7.722707 4.226453 8.524084 2.844797 2.544502 4.317766 1.480809 0.000000 1.405190 3.354651 3.699111 7.311007 3.675308 7.821726 2.453008 2.858926 3.729851 2.529256 1.430928 0.000000 3.699436 4.091874 5.513946 2.427251 8.348290 3.680191 2.517080 3.401399 1.416863 4.705705 5.320387 4.897746 0.000000 2.821540 3.316440 5.869362 4.223349 7.372908 3.771993 2.555177 3.429196 1.414078 4.778771 5.006719 4.192875 2.449844 0.000000 3.753036 4.414007 2.929221 9.090689 3.730663 9.938932 4.248748 3.869796 5.729345 2.526935 1.420652 2.447571 6.703747 6.386579 0.000000 2.391155 4.594033 4.894512 8.356566 2.386218 8.681170 3.710202 4.256304 4.811369 3.825104 2.474234 1.406470 6.001804 5.058516 2.836502 0.000000 4.836958 5.054278 6.814722 1.397042 9.501767 2.375127 3.814660 4.628827 2.445624 6.027567 6.650759 6.134168 1.405135 2.826323 8.051151 7.158855 0.000000 3.684183 5.476386 5.131286 9.620312 1.397545 10.061430 4.853611 5.132027 6.094873 4.309648 2.829904 2.423649 7.241082 6.414242 2.434717 1.410017 8.461267 0.000000 4.231141 5.418404 4.328296 9.959621 2.472482 10.641516 5.084654 4.991767 6.494417 3.815614 2.459329 2.826874 7.555800 6.997513 1.400586 2.471268 8.866390 1.425269 0.000000 4.208929 4.462516 7.117894 3.729669 8.659534 2.508186 3.848419 4.661389 2.451626 6.096135 6.411397 5.593480 2.830823 1.413768 7.797594 6.392060 2.455004 7.769569 8.402233 0.000000 5.035226 5.202465 7.518306 2.444266 9.635103 1.414056 4.330054 5.143836 2.819314 6.617429 7.111306 6.419708 2.442984 2.436642 8.525398 7.320619 1.420866 8.687657 9.235024 1.405858 0.000000 2.118765 3.435626 3.633396 4.960577 6.118240 6.188499 1.110073 2.168292 2.163826 2.690714 2.960404 2.728275 2.658685 3.414577 4.231091 3.896820 4.045519 4.918020 5.067008 4.585258 4.828885 0.000000 3.439356 2.057096 2.608701 5.213673 7.506152 6.329774 2.199417 1.101113 2.835013 2.180080 3.456911 3.903422 3.213076 3.824814 4.687189 5.308434 4.364345 6.151811 5.907387 4.845864 5.058896 2.560337 0.000000 4.078641 4.480495 5.215530 2.634014 8.507524 4.526879 2.741538 3.487570 2.199001 4.575557 5.290603 5.074730 1.095462 3.453440 6.596951 6.226725 2.151888 7.352997 7.524261 3.925920 3.425830 2.471719 3.118173 0.000000 2.495312 3.124903 5.846610 5.315598 6.677119 4.673540 2.774253 3.516456 2.175754 4.685104 4.682998 3.749201 3.439552 1.092552 5.979938 4.454432 3.918633 5.791034 6.458567 2.174904 3.426375 3.751627 4.158678 4.360211 0.000000 4.632088 4.782199 2.602561 9.559096 4.642879 10.562543 4.875734 4.219873 6.367492 2.708330 2.157445 3.429373 7.232577 7.114625 1.095076 3.931178 8.596963 3.440007 2.179085 8.507876 9.158468 4.800672 4.853860 7.021079 6.775811 0.000000 2.612730 5.114671 5.848866 8.320982 2.603605 8.412462 4.055349 4.867506 4.876387 4.705511 3.465981 2.178065 6.076372 4.912890 3.928528 1.092198 7.098061 2.177556 3.460176 6.132193 7.116520 4.292066 5.911101 6.422117 4.257758 5.023248 0.000000 2.443644 0.993583 3.757088 6.622789 6.032394 6.643411 2.574659 2.018742 3.162930 2.766702 3.026154 2.857959 4.412080 3.141021 4.198052 3.924543 5.351954 4.859727 4.990633 4.374343 5.329347 3.585978 2.875903 4.916347 2.639597 4.747051 4.356211 0.000000 5.327685 6.382558 5.008040 11.013347 2.737040 11.737063 6.154685 5.980938 7.580840 4.699618 3.454306 3.923650 8.618202 8.090033 2.174743 3.461872 9.942410 2.194567 1.096818 9.494873 10.329759 6.089484 6.848636 8.540652 7.532443 2.526004 4.362497 5.977694 0.000000 4.856470 5.049273 7.929197 4.617516 9.018197 2.789846 4.734096 5.477767 3.445942 6.879382 7.098916 6.199028 3.927936 2.181733 8.442765 6.857998 3.450231 8.230597 8.952652 1.097133 2.176206 5.544534 5.738406 5.022975 2.508590 9.192727 6.492678 4.832280 10.031264 0.000000 6.781700 6.865942 8.519632 0.993541 11.391342 2.152319 5.738568 6.464934 4.403807 7.851437 8.556810 8.073653 3.242555 4.639195 9.944388 9.074108 1.958424 10.378739 10.782417 3.852034 2.451877 5.847683 6.031245 3.597647 5.713436 10.441227 8.962514 7.229773 11.850095 4.562380 0.000000 5.609813 7.376925 6.827767 11.511356 0.989671 11.889197 6.822502 7.095465 8.027204 6.165976 4.702742 4.402827 9.164400 8.268999 3.921507 3.233590 10.360982 1.983908 2.533871 9.581008 10.542992 6.825668 8.103409 9.260300 7.577517 4.668730 3.577424 6.717453 2.374861 9.955600 12.257485 0.000000 6.772447 6.808046 9.399301 3.683644 11.179460 0.986632 6.247278 6.993819 4.745757 8.494657 8.949264 8.170195 4.434801 4.010574 10.353423 8.947180 3.235175 10.339943 10.991170 2.613947 2.005634 6.807823 6.910824 5.364499 4.749520 11.018196 8.605678 6.858668 12.086458 2.482337 3.111726 12.120627 0.000000 C15H12O6 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 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6854429 0.1462627 0.1312697 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= 11325 NPrTT= 59130 LenC2= 9605 LenP2D= 31243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.51906031057 -1028.62925425127 -0.110193940703 -1028.73695182436 -0.107697573089 -1025.73498916334 3.001962661026 -1028.50098617645 -2.765997013108 -1028.83817631347 -0.337190137024 -1028.85818045167 -0.020004138205 -1028.86011783530 -0.001937383624 -1028.86085457951 -0.000736744210 -1028.86086498884 -0.000010409331 -1028.86086874757 -0.000003758728 -1028.86082729279 0.000041454774 -1028.86082752442 -0.000000231629 -1028.86082754075 -0.000000016326 -1028.86082772776 -0.000000187012 -1028.86082773269 -0.000000004933 -1028.86082773294 -0.000000000250 -1028.86082773304 -0.000000000097 -1028.86082773306 -0.000000000017 -1028.86082773 19 1.024157560500e+03 -5.588611170532e+03 1.944701323139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.72D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.74D+02 2.00D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.04D-01 8.20D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.80D-04 2.14D-03. 89 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D-07 3.10D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.22D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.81D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.763 -10.384 178.556 -5.610 -17.004 112.112 481.994 -33.918 418.480 -5.467 -54.223 212.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13829.900S Thu Jun 8 01:05:56 2017 -18.81841 -18.81664 -18.81530 -18.79262 -18.77592 -18.75778 -9.99876 -9.99284 -9.99122 -9.98418 -9.97868 -9.97381 -9.96818 -9.93273 -9.92967 -9.92963 -9.92557 -9.92329 -9.92189 -9.91408 -9.91236 -0.99824 -0.99578 -0.99544 -0.96657 -0.95445 -0.93773 -0.80248 -0.78975 -0.73766 -0.71482 -0.69914 -0.68722 -0.67527 -0.61785 -0.60240 -0.58072 -0.57277 -0.55897 -0.52541 -0.51670 -0.50904 -0.49277 -0.47423 -0.46132 -0.45665 -0.43967 -0.43449 -0.41621 -0.41120 -0.40222 -0.39972 -0.39250 -0.38759 -0.38451 -0.36609 -0.36413 -0.36163 -0.35235 -0.34085 -0.33256 -0.32522 -0.32399 -0.31953 -0.30930 -0.30438 -0.29604 -0.28970 -0.28200 -0.25080 -0.22925 -0.22422 -0.21959 -0.19922 -0.19324 -0.10162 -0.05628 -0.04372 -0.03441 -0.01691 0.00432 0.01215 0.02255 0.06092 0.06455 0.07690 0.08921 0.09239 0.09399 0.10459 0.12294 0.12673 0.13187 0.13616 0.13836 0.14544 0.15623 0.16299 0.16880 0.17671 0.17949 0.19348 0.20203 0.20735 0.21926 0.22879 0.23479 0.23890 0.25631 0.25913 0.26830 0.27805 0.28659 0.29017 0.29486 0.30060 0.31201 0.31709 0.32354 0.33079 0.33409 0.33505 0.34174 0.34426 0.35912 0.36266 0.37010 0.37436 0.37672 0.38433 0.38796 0.39318 0.39860 0.40092 0.40553 0.40759 0.41318 0.41866 0.43336 0.43744 0.45133 0.45682 0.46514 0.48088 0.48775 0.49963 0.50907 0.51686 0.52669 0.53382 0.55189 0.55469 0.56920 0.59792 0.60271 0.62023 0.62371 0.64119 0.64698 0.66420 0.66918 0.67909 0.68985 0.69312 0.70306 0.71168 0.72753 0.75391 0.75479 0.76334 0.80525 0.82601 0.83357 0.84210 0.85129 0.85909 0.86960 0.87991 0.89041 0.89879 0.92138 0.93762 0.94173 0.95765 0.97840 0.98415 0.98979 0.99642 1.01074 1.02154 1.04369 1.06068 1.07343 1.09844 1.10748 1.12104 1.13397 1.14549 1.17292 1.18360 1.22767 1.25899 1.31097 1.33575 1.36968 1.42534 1.44713 1.66560 1.67977 1.69909 1.73648 1.74382 1.83994 22.23578 22.34014 22.47619 22.51769 22.54731 22.55856 22.56650 22.59401 22.63337 22.64589 22.66779 22.68517 22.70511 22.75963 22.77578 41.48947 41.49452 41.51490 41.52650 41.54074 41.56805 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 O O O O O O 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 -0.291734 -0.405532 -0.205268 -0.435846 -0.417288 -0.484013 -0.289536 -0.253319 0.561586 0.116345 0.201427 0.261792 -0.542768 -0.382726 -0.347956 -0.513088 0.183863 0.333422 -0.409090 -0.335967 0.132163 0.246783 0.283814 0.256558 0.243856 0.278427 0.284218 0.352287 0.230366 0.222307 0.385959 0.363786 0.375173 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 O C C C C C C C C C C C C C C C -0.291734 -0.053245 -0.205268 -0.049887 -0.053502 -0.108840 -0.042753 0.030495 0.561586 0.116345 0.201427 0.261792 -0.286210 -0.138870 -0.069529 -0.228870 0.183863 0.333422 -0.178724 -0.113660 0.132163 0.00000 3.65453928e-01 -1.90883136e+00 2.45474831e-01 2.84763409e+02 -1.03841057e+01 1.78555951e+02 -5.61043649e+00 -1.70042883e+01 1.12111888e+02 -7.1467 -2.6302 -0.0008 -0.0005 0.0003 2.3490 19.1037 47.5114 51.4541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7134 47.4852 51.4289 72.4433 100.1939 141.5266 171.4509 187.9973 206.5665 224.0843 235.2707 242.1033 273.2571 279.7329 287.7011 301.4550 313.3318 350.3639 373.5457 397.1977 433.0971 440.2352 449.1822 457.8959 468.3553 486.1170 535.7178 557.2984 566.2375 616.2045 619.3761 642.3932 666.7553 691.7386 714.8311 725.0024 752.0147 760.2631 763.7465 797.5902 807.3932 821.3529 841.7535 872.1527 881.5130 920.5372 926.0731 946.1729 970.1618 973.4712 1026.3420 1040.8188 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