Gaussian 09 GINC-KIMIK2033 CBGUSER 000096168 EM64L-G09RevD.01 29-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 192.12659999999994 0 1 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14438.inp" -scrdir="/scratch/" chk=000096168.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096168 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 6 9 12 15 9 5 6 16 17 7 18 19 20 21 22 23 24 9 10 11 13 25 14 26 13 14 27 28 29 30 31 1.421 1.3621 1.3609 1.4269 1.2212 1.526 1.522 1.0972 1.0973 1.5203 1.0963 1.0962 1.0964 1.0965 1.0947 1.0947 1.0945 1.4847 1.3798 1.38 1.3949 1.0859 1.3949 1.086 1.395 1.395 1.0866 1.0847 1.0953 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 4 4 20 5 5 5 22 22 23 9 9 10 1 1 3 8 8 13 8 8 14 2 2 13 10 10 12 11 11 12 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 10 11 11 3 8 8 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 29 30 31 30 31 31 116.0805 117.0743 111.6707 110.293 110.2391 109.4188 109.2267 105.8177 111.5036 109.892 109.8591 109.0409 109.2354 107.2063 108.8477 109.396 109.4623 110.0283 110.0037 109.0882 111.0073 110.9875 110.2574 108.3126 108.0826 108.0878 118.9096 118.9059 122.1845 125.9441 110.7853 123.2706 118.9077 121.7744 119.3175 118.9177 122.4571 118.6199 119.994 120.0078 119.9982 120.001 119.6696 120.3293 119.9908 116.1856 123.8233 111.5504 107.1631 111.5511 106.9745 112.2711 106.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 8 8 26 26 2 2 14 14 2 2 13 13 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 9 9 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 20 21 3 8 13 14 29 30 31 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 1 3 1 3 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 179.9966 59.7418 -59.7388 0.0172 -179.9325 179.9947 -0.0756 -63.2242 -179.9993 63.2224 178.2349 57.2069 -60.514 -59.8701 179.1019 61.3809 56.6221 -64.4059 177.8732 -179.3557 -59.4924 60.7147 58.247 178.1103 -61.6827 -57.1596 62.7037 -177.0892 -60.3429 60.1744 179.9126 61.1804 -178.3023 -58.5641 178.0438 -61.439 58.2993 149.9495 -30.0018 -30.045 150.0037 -179.985 -0.215 0.0093 179.7793 179.9856 -0.8592 -0.0087 179.1465 -0.0097 179.9265 -179.7854 0.1508 0.0084 179.8288 -179.1795 0.6409 179.9395 0.0037 0.0097 -179.926 -179.9388 0.2551 -0.0091 -179.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6449 LenP2D= 21049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.82D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00475 0.00489 0.00564 0.01313 0.01339 0.01921 0.02123 0.02155 0.02156 0.02166 0.02193 0.02199 0.02211 0.02242 0.02273 0.02319 0.03628 0.03689 0.04907 0.04920 0.05410 0.05542 0.05566 0.05623 0.06061 0.08231 0.08344 0.10114 0.10719 0.11129 0.12114 0.12199 0.13613 0.14520 0.15991 0.16000 0.16000 0.16000 0.16001 0.16014 0.16045 0.16183 0.16296 0.21578 0.21917 0.21948 0.21995 0.22677 0.23981 0.24219 0.24938 0.25028 0.25174 0.26330 0.29569 0.30153 0.30304 0.30943 0.32565 0.33982 0.34006 0.34072 0.34093 0.34112 0.34161 0.34214 0.34264 0.34280 0.34290 0.34314 0.34731 0.35218 0.35287 0.35346 0.35885 0.39756 0.42286 0.42614 0.43764 0.46387 0.46685 0.48787 0.50203 0.52293 0.54707 0.93488 RFO step: Lambda=-2.17411029D-07. 1 2 3 0.00161021 0.00000176 0.00000000 0.00000090 0.00000009 0.00000009 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 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 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 2.81740 2.65010 2.64165 2.77234 2.37825 2.92457 2.88882 2.09232 2.09228 2.91713 2.09555 2.09541 2.09033 2.09018 2.09018 2.09033 2.08840 2.80655 2.68932 2.67812 2.64809 2.06880 2.66344 2.06655 2.68479 2.68293 2.06708 2.06690 2.09170 2.07783 2.09162 2.01896 2.05744 1.95121 1.91560 1.91531 1.90708 1.90597 1.86670 1.96085 1.91022 1.91088 1.91100 1.91154 1.85643 1.86888 1.89427 1.89542 1.95880 1.95995 1.88474 1.93675 1.93728 1.94355 1.87934 1.88228 1.88204 2.06481 2.13761 2.08076 2.13588 1.95933 2.18797 2.10476 2.06850 2.10993 2.10747 2.07736 2.09835 2.01030 2.17295 2.09994 2.08995 2.12342 2.06982 2.08349 2.08561 2.11408 1.94083 1.83334 1.94111 1.91558 1.91570 1.91573 3.13849 1.02032 -1.02450 0.00089 -3.13992 -3.14095 0.00076 -1.07264 3.13950 1.06813 3.13634 1.00958 -1.01893 -1.02775 3.12868 1.10017 1.01885 -1.10791 -3.13642 -3.13788 -1.06095 1.06630 1.02129 3.09822 -1.05771 -1.01500 1.06193 -3.09400 -1.04473 1.04440 3.14145 1.08159 -3.11247 -1.01541 3.11092 -1.08314 1.01392 3.13612 -0.00466 -0.00466 3.13774 -3.14042 0.00037 0.00038 3.14118 3.14064 -0.00119 -0.00013 3.14122 -0.00027 3.14104 -3.14104 0.00026 -0.00022 3.14094 -3.14158 -0.00041 -3.14158 0.00030 -0.00010 -3.14141 -3.14138 0.00065 0.00034 -3.14082 -0.00003 -0.00006 -0.00010 -0.00009 0.00009 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00002 0.00005 0.00010 -0.00012 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00004 -0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00010 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00008 0.00005 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00008 0.00006 0.00000 -0.00003 0.00001 -0.00004 0.00009 -0.00004 -0.00009 -0.00003 -0.00010 0.00027 0.00031 -0.00001 -0.00002 -0.00006 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00024 0.00028 0.00043 0.00048 0.00013 0.00006 -0.00006 -0.00013 -0.00020 -0.00027 0.00000 -0.00008 0.00006 0.00007 0.00014 0.00014 0.00005 0.00005 0.00013 0.00014 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00014 -0.00018 -0.00019 -0.00024 0.00005 -0.00006 0.00009 0.00003 0.00003 0.00005 0.00005 0.00004 0.00003 0.00005 0.00006 0.00003 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00006 0.00002 -0.00002 0.00005 0.00000 0.00003 0.00011 -0.00006 0.00012 0.00038 -0.00036 -0.00008 -0.00002 0.00006 -0.00001 0.00000 0.00006 0.00012 0.00003 -0.00008 0.00003 -0.00009 -0.00002 0.00030 0.00033 -0.00002 -0.00004 -0.00022 -0.00032 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00014 -0.00008 0.00011 0.00005 -0.00015 0.00013 0.00009 -0.00022 0.00000 0.00004 -0.00005 0.00009 -0.00005 -0.00004 -0.00007 -0.00008 0.00016 0.00006 0.00012 -0.00018 0.00021 -0.00001 0.00006 0.00006 -0.00034 0.00004 -0.00308 -0.00339 -0.00318 -0.00027 0.00003 -0.00029 -0.00007 0.00039 0.00022 0.00015 -0.00039 -0.00052 -0.00047 -0.00047 -0.00060 -0.00055 -0.00037 -0.00051 -0.00046 -0.00042 0.00015 -0.00046 -0.00033 0.00024 -0.00037 -0.00040 0.00018 -0.00043 0.00028 0.00027 0.00027 0.00042 0.00041 0.00041 0.00036 0.00035 0.00035 0.00053 0.00085 0.00044 0.00076 -0.00005 0.00018 0.00004 0.00026 0.00004 0.00000 -0.00005 -0.00009 0.00009 0.00020 -0.00014 -0.00003 -0.00007 0.00010 -0.00003 0.00014 0.00000 -0.00010 -0.00021 -0.00032 -0.00003 -0.00021 0.00020 0.00003 -0.00017 -0.00022 -0.00024 -0.00029 0.00000 -0.00007 0.00011 0.00003 0.00003 0.00006 0.00004 0.00003 0.00003 0.00004 0.00005 0.00002 0.00004 0.00009 -0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00006 0.00000 0.00003 0.00009 -0.00004 0.00011 0.00046 -0.00031 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00003 0.00010 0.00002 -0.00007 0.00002 -0.00008 0.00000 0.00031 0.00032 0.00002 -0.00009 -0.00026 -0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00007 0.00013 0.00004 -0.00017 0.00012 0.00011 -0.00023 -0.00001 0.00011 -0.00009 0.00013 -0.00007 -0.00006 -0.00005 -0.00012 0.00017 0.00008 0.00004 -0.00012 0.00020 -0.00004 0.00007 0.00002 -0.00025 0.00000 -0.00316 -0.00342 -0.00328 0.00000 0.00034 -0.00031 -0.00009 0.00032 0.00021 0.00020 -0.00041 -0.00052 -0.00049 -0.00046 -0.00056 -0.00053 -0.00041 -0.00052 -0.00048 -0.00039 0.00016 -0.00046 -0.00033 0.00021 -0.00041 -0.00036 0.00018 -0.00043 0.00033 0.00033 0.00033 0.00044 0.00044 0.00044 0.00041 0.00041 0.00040 0.00077 0.00112 0.00087 0.00123 0.00008 0.00024 -0.00002 0.00013 -0.00015 -0.00027 -0.00004 -0.00017 0.00015 0.00026 0.00000 0.00011 -0.00003 0.00015 0.00010 0.00028 -0.00002 -0.00013 -0.00022 -0.00033 -0.00006 -0.00025 0.00016 -0.00002 2.81723 2.64987 2.64142 2.77205 2.37825 2.92451 2.88893 2.09236 2.09231 2.91718 2.09559 2.09544 2.09036 2.09022 2.09023 2.09036 2.08844 2.80664 2.68928 2.67809 2.64812 2.06881 2.66341 2.06656 2.68475 2.68299 2.06708 2.06694 2.09180 2.07778 2.09173 2.01942 2.05713 1.95117 1.91558 1.91536 1.90708 1.90597 1.86672 1.96095 1.91025 1.91081 1.91101 1.91147 1.85643 1.86919 1.89459 1.89543 1.95871 1.95969 1.88447 1.93675 1.93728 1.94356 1.87934 1.88228 1.88203 2.06477 2.13773 2.08069 2.13601 1.95937 2.18780 2.10488 2.06861 2.10969 2.10746 2.07747 2.09826 2.01043 2.17288 2.09987 2.08990 2.12330 2.06999 2.08357 2.08565 2.11396 1.94103 1.83330 1.94118 1.91561 1.91545 1.91573 3.13533 1.01690 -1.02778 0.00089 -3.13958 -3.14126 0.00067 -1.07231 3.13971 1.06834 3.13593 1.00906 -1.01942 -1.02821 3.12811 1.09963 1.01844 -1.10843 -3.13691 -3.13827 -1.06080 1.06584 1.02096 3.09843 -1.05812 -1.01536 1.06212 -3.09443 -1.04439 1.04473 -3.14140 1.08204 -3.11202 -1.01497 3.11133 -1.08273 1.01432 3.13689 -0.00354 -0.00378 3.13898 -3.14034 0.00061 0.00036 3.14131 3.14049 -0.00147 -0.00018 3.14106 -0.00011 3.14130 -3.14104 0.00037 -0.00025 3.14110 -3.14148 -0.00013 3.14159 0.00017 -0.00032 3.14144 -3.14144 0.00040 0.00051 -3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.005423 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.113226e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 6 9 12 15 9 5 6 16 17 7 18 19 20 21 22 23 24 9 10 11 13 25 14 26 13 14 27 28 29 30 31 1.4909 1.4024 1.3979 1.4671 1.2585 1.5476 1.5287 1.1072 1.1072 1.5437 1.1089 1.1088 1.1062 1.1061 1.1061 1.1062 1.1051 1.4852 1.4231 1.4172 1.4013 1.0948 1.4094 1.0936 1.4207 1.4197 1.0939 1.0938 1.1069 1.0995 1.1068 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 4 4 20 5 5 5 22 22 23 9 9 10 1 1 3 8 8 13 8 8 14 2 2 13 10 10 12 11 11 12 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 10 11 11 3 8 8 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 29 30 31 30 31 31 115.6779 117.8824 111.7963 109.7558 109.7391 109.2676 109.204 106.9538 112.3481 109.4476 109.4851 109.492 109.5233 106.3656 107.0787 108.5334 108.5993 112.2311 112.297 107.9878 110.9674 110.9982 111.3574 107.6785 107.8469 107.8327 118.305 122.4763 119.2187 122.3771 112.2614 125.3615 120.5938 118.5163 120.8898 120.7493 119.0241 120.2266 115.1815 124.5009 120.3176 119.7453 121.6629 118.5918 119.3753 119.4968 121.1278 111.2014 105.0427 111.2172 109.7548 109.7614 109.7633 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 8 8 26 26 2 2 14 14 2 2 13 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 6 6 9 9 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 20 21 3 8 13 14 29 30 31 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 1 3 1 3 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 179.8224 58.4603 -58.6994 0.051 -179.9043 -179.9632 0.0438 -61.4576 179.8801 61.1996 179.699 57.8447 -58.3805 -58.8857 179.26 63.0348 58.3757 -63.4786 -179.7038 -179.7874 -60.7881 61.0944 58.5156 177.5149 -60.6025 -58.1551 60.8442 -177.2733 -59.8584 59.8397 -180.0079 61.9706 -178.3313 -58.1789 178.2428 -62.0591 58.0933 179.6865 -0.2672 -0.2668 179.7795 -179.933 0.0212 0.0219 179.9761 179.9452 -0.0682 -0.0077 179.9789 -0.0152 179.9682 -179.9684 0.015 -0.0129 179.9627 -179.9993 -0.0237 180.001 0.0171 -0.0057 180.0104 -179.9877 0.0371 0.0197 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219916 0.000000 2.302019 6.357676 0.000000 2.394388 8.372070 4.214607 0.000000 3.756083 9.869585 5.153959 1.525953 0.000000 1.421007 7.633465 2.718892 1.521992 2.521954 0.000000 4.912121 10.745785 6.575518 2.518075 1.520322 3.872769 0.000000 2.344090 4.120377 2.384268 4.722641 6.096960 3.662963 7.234834 0.000000 1.362085 5.605042 1.221174 3.661064 4.877257 2.361437 6.157414 1.484666 0.000000 3.561891 3.658530 2.885671 5.935121 7.248444 4.771760 8.439072 1.379833 2.467564 0.000000 2.713162 3.658485 3.549631 4.813119 6.294549 4.110836 7.226375 1.379969 2.467632 2.415929 0.000000 4.895902 1.360885 5.019128 7.110158 8.588391 6.300898 9.532523 2.759492 4.244158 2.416194 2.415995 0.000000 4.688702 2.386669 4.259740 7.033097 8.425731 6.001171 9.521083 2.389712 3.746695 1.394950 2.789698 1.395015 0.000000 4.081431 2.386790 4.734877 6.115889 7.620587 5.490277 8.464749 2.389921 3.746809 2.789956 1.394915 1.394964 2.416171 0.000000 6.769993 1.426910 7.270159 8.717667 10.238436 8.183332 10.961248 4.936287 6.382374 4.793420 4.103383 2.378180 3.670951 2.708707 0.000000 2.630148 8.192155 4.617997 1.097239 2.166531 2.151939 2.769251 4.792892 3.922651 6.113609 4.601134 6.984127 7.097846 5.845720 8.382213 0.000000 2.618722 8.173800 4.612628 1.097341 2.165925 2.149557 2.743001 4.778942 3.913021 5.924679 4.808900 6.966763 6.931781 6.006043 8.494726 1.750566 0.000000 4.049563 10.186270 5.138722 2.160743 1.096299 2.745974 2.144940 6.318180 5.023400 7.333041 6.711830 8.883830 8.570138 8.044989 10.674790 3.072396 2.529364 0.000000 4.072403 10.209270 5.176530 2.160249 1.096199 2.771538 2.147356 6.346044 5.054464 7.508162 6.572006 8.907868 8.722648 7.931095 10.587429 2.509776 3.071428 1.764800 0.000000 2.063057 8.016130 2.692514 2.159078 2.765040 1.096416 4.165559 4.003958 2.640894 4.882128 4.706961 6.676579 6.182411 6.045059 8.700106 3.062803 2.501640 2.534350 3.122624 0.000000 2.063929 8.019044 2.693114 2.158813 2.774446 1.096478 4.190250 4.005805 2.641914 5.100395 4.473784 6.679056 6.356949 5.866112 8.571500 2.497398 3.060728 3.097103 2.572422 1.786249 0.000000 5.060438 10.638909 6.858804 2.781266 2.168615 4.183897 1.094666 7.309148 6.340827 8.465178 7.269935 9.470859 9.484376 8.434724 10.836683 3.134814 2.553470 2.500396 3.065977 4.364243 4.739749 0.000000 5.078483 10.659883 6.888425 2.779639 2.168374 4.201130 1.094674 7.333119 6.365896 8.618208 7.139249 9.492588 9.622839 8.324203 10.748446 2.579929 3.091943 3.064164 2.504658 4.733023 4.413895 1.774717 0.000000 5.838761 11.789783 7.307221 3.468523 2.159097 4.674521 1.094536 8.180203 7.018556 9.354247 8.245090 10.556457 10.486492 9.510225 12.033816 3.770060 3.751595 2.472285 2.473508 4.839722 4.864108 1.772029 1.772094 0.000000 3.928690 4.530358 2.668769 6.222758 7.400437 4.921956 8.686061 2.159004 2.695816 1.085949 3.404575 3.395638 2.146777 3.875845 5.763064 6.555380 6.249090 7.340802 7.630812 4.817590 5.204659 8.731621 8.978703 9.527884 0.000000 2.452997 4.523324 3.849273 4.164602 5.647257 3.724136 6.461268 2.166154 2.707754 3.409005 1.085988 3.390628 3.875402 2.139249 4.708286 3.762882 4.224309 6.207390 5.904324 4.513009 4.059159 6.550336 6.260738 7.494921 4.315943 0.000000 5.644533 2.635062 4.947193 7.992287 9.346956 6.901148 10.477379 3.374982 4.616787 2.151100 3.876301 2.158174 1.086616 3.403095 4.052586 8.120142 7.869508 9.415442 9.646121 6.973919 7.247036 10.419310 10.629241 11.422089 2.464559 4.962015 0.000000 4.679858 2.693665 5.630419 6.452422 7.962603 6.043257 8.652927 3.348721 4.578370 3.872908 2.111330 2.192483 3.423232 1.084695 2.408533 6.025325 6.316554 8.494887 8.279616 6.708527 6.412993 8.605681 8.390183 9.720856 4.958835 2.393863 4.334183 0.000000 6.734693 2.093762 7.242616 8.638122 10.138521 8.114753 10.860285 4.986158 6.368919 5.013954 4.032795 2.718397 4.033040 2.718299 1.095276 8.195080 8.533349 10.659496 10.391231 8.737249 8.383857 10.830784 10.563681 11.922037 6.017994 4.500590 4.530607 2.227041 0.000000 7.842217 2.038838 8.257070 9.798469 11.320905 9.258990 12.029831 5.947727 7.412536 5.664897 5.182953 3.272928 4.425056 3.788611 1.094875 9.468014 9.548078 11.743246 11.680203 9.747254 9.650693 11.878716 11.814311 13.105917 6.566347 5.803027 4.583926 3.486053 1.760278 0.000000 6.558607 2.093718 7.368559 8.326292 9.851147 7.953531 10.457863 4.985141 6.367636 5.013507 4.031472 2.718360 4.033062 2.717200 1.095208 7.985235 7.994410 10.297407 10.288840 8.474540 8.449299 10.248726 10.237976 11.544692 6.016579 4.504425 4.530635 2.227934 1.818886 1.760250 0.000000 1.4328894 0.2069052 0.1841795 -9.95273 -9.94341 -9.90786 -9.90739 -9.90684 -9.90392 -9.90349 -9.89247 -9.89163 -9.87990 -1.02631 -0.99955 -0.94460 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85935 0.94581 0.87849 1.01306 1.19061 1.26283 0.15061 0.35798 0.45083 1.13221 0.85946 0.94014 0.87964 1.11071 1.07377 1.28830 0.28542 0.21166 0.44946 1.13246 0.85922 0.97204 0.84589 1.30761 1.07625 1.02103 0.42123 0.22336 0.36834 1.17424 0.81420 0.72673 0.59890 0.87340 0.87885 0.93305 0.06672 0.11353 0.19951 1.17424 0.81430 0.72573 0.58772 0.86220 0.89124 0.92667 0.06934 0.11456 0.18620 1.17432 0.81417 0.74768 0.58913 0.70682 0.93850 0.98020 -0.01245 0.10768 0.21079 1.17422 0.81435 0.72672 0.67087 0.91218 0.88816 0.92377 0.19989 0.15877 0.22413 1.17423 0.81385 0.75441 0.41699 0.90048 0.92770 0.83588 -0.05586 -0.19398 0.15927 1.17449 0.81383 0.80378 0.20023 0.90610 0.84334 0.74974 0.09433 0.10078 0.16981 1.17435 0.81399 0.75429 0.53972 0.91782 0.94136 0.77509 0.05324 0.17841 0.21187 1.17435 0.81391 0.75212 0.56490 0.93992 0.91833 0.77523 0.12444 0.09197 0.21900 1.17440 0.81399 0.78155 0.25056 0.79240 0.94467 0.82927 0.01333 -0.10948 0.15443 1.17430 0.81409 0.74862 0.52865 0.93826 0.90249 0.81082 0.11291 0.08839 0.23731 1.17426 0.81407 0.74679 0.51131 0.92043 0.92719 0.81864 0.01802 0.17904 0.26512 1.17427 0.81430 0.74884 0.67980 0.97737 0.73585 0.95547 0.23668 0.06786 0.17480 0.51667 0.27744 0.51613 0.27383 0.51853 0.28106 0.51864 0.27979 0.51783 0.26563 0.51798 0.26253 0.51521 0.27099 0.51532 0.27198 0.51570 0.26377 0.51543 0.21396 0.51693 0.22179 0.51502 0.22798 0.52003 0.22707 0.51637 0.25807 0.51618 0.23161 0.51645 0.25803 0.0336 3.8096 0.1256 3.8119 -75.3006 -88.7940 -89.8311 -6.0548 -1.7955 5.3532 9.3413 -4.1521 -5.1892 -6.0548 -1.7955 5.3532 -25.5776 9.1260 1.6822 -57.6483 31.7541 9.7106 -5.8734 -6.4123 -6.7264 -5.7064 -6301.3566 -984.1262 -173.0013 -268.6331 -30.4854 -37.9396 24.0574 9.7494 -10.0660 -1133.0738 -1122.2406 -183.1245 34.0191 7.2320 -6.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427409 0.000000 2.332527 6.474181 0.000000 2.428664 8.672018 4.234149 0.000000 3.827463 10.185287 5.205096 1.547617 0.000000 1.490906 7.897186 2.736762 1.528696 2.547339 0.000000 4.996257 11.111874 6.649246 2.568039 1.543677 3.925302 0.000000 2.397995 4.225218 2.439874 4.815932 6.220215 3.769047 7.376773 0.000000 1.402372 5.708111 1.258516 3.730466 4.986344 2.449772 6.282004 1.485162 0.000000 3.708005 3.675223 2.897185 6.134564 7.466387 4.943256 8.702516 1.423125 2.497069 0.000000 2.779283 3.753995 3.712731 4.921134 6.443881 4.269937 7.365341 1.417202 2.544502 2.450057 0.000000 5.043881 1.397903 5.125659 7.326290 8.825250 6.506452 9.801406 2.830511 4.315009 2.440838 2.442396 0.000000 4.851281 2.379639 4.297801 7.264536 8.671925 6.196695 9.819262 2.453343 3.793150 1.401311 2.828286 1.420731 0.000000 4.188688 2.493617 4.895194 6.275554 7.811773 5.679249 8.656985 2.457126 3.832500 2.832676 1.409430 1.419746 2.463852 0.000000 7.078168 1.467059 7.525791 9.126258 10.670432 8.569031 11.428797 5.138061 6.603987 4.893624 4.299381 2.454496 3.727876 2.890937 0.000000 2.646775 8.504400 4.633668 1.107210 2.186190 2.163301 2.807292 4.876052 3.976765 6.232837 4.791013 7.201300 7.266773 6.075737 8.859385 0.000000 2.642772 8.495156 4.629337 1.107189 2.185958 2.162464 2.802991 4.869326 3.971633 6.223879 4.785949 7.192644 7.257030 6.069384 8.851207 1.779529 0.000000 4.133466 10.491907 5.199009 2.183483 1.108916 2.775017 2.180598 6.450028 5.144800 7.614921 6.805176 9.120033 8.866513 8.185658 11.052031 3.099564 2.540441 0.000000 4.138946 10.501573 5.208377 2.183914 1.108844 2.779818 2.180949 6.458395 5.152902 7.626193 6.810598 9.129249 8.877916 8.191942 11.059870 2.538261 3.099698 1.775431 0.000000 2.120091 8.230575 2.676584 2.200006 2.834937 1.106155 4.268448 4.080903 2.704427 5.105791 4.746599 6.843179 6.406321 6.130392 8.984485 3.102772 2.537920 2.607572 3.163670 0.000000 2.120878 8.235303 2.680020 2.200763 2.838317 1.106074 4.274268 4.084070 2.707170 5.111928 4.747082 6.847454 6.412527 6.132034 8.987861 2.538284 3.102576 3.160976 2.616608 1.789593 0.000000 5.145518 11.020879 6.945020 2.832190 2.197339 4.248110 1.106076 7.455899 6.469398 8.809544 7.321302 9.748102 9.858971 8.554747 11.256540 3.169865 2.614629 2.545296 3.106934 4.483402 4.832571 0.000000 5.150079 11.029913 6.952662 2.832549 2.197791 4.251695 1.106158 7.463282 6.476193 8.819565 7.326161 9.756621 9.869369 8.560482 11.263852 2.619652 3.163464 3.107066 2.546812 4.830658 4.493941 1.786079 0.000000 5.944333 12.163338 7.402131 3.532543 2.201553 4.742593 1.105134 8.340755 7.166443 9.628570 8.410708 10.837481 10.792572 9.722983 12.513687 3.822607 3.819465 2.526290 2.526198 4.959874 4.965939 1.787169 1.787074 0.000000 4.049398 4.555046 2.558650 6.399232 7.591423 5.046151 8.938931 2.170573 2.672433 1.094763 3.433897 3.441146 2.176549 3.927228 5.865126 6.602685 6.593153 7.643173 7.656188 5.066205 5.074121 9.120651 9.132030 9.788664 0.000000 2.413563 4.659839 4.018313 4.166853 5.713940 3.822217 6.488621 2.169845 2.761221 3.437311 1.093571 3.437717 3.921778 2.175833 4.966016 3.951800 3.950300 6.160200 6.162112 4.419221 4.416394 6.397039 6.398510 7.562112 4.328965 0.000000 5.838795 2.557207 4.980795 8.265333 9.633581 7.121939 10.829625 3.455064 4.679773 2.183898 3.921796 2.168511 1.093853 3.443706 4.021832 8.295180 8.284393 9.784021 9.796950 7.263667 7.271214 10.889227 10.901068 11.780538 2.537550 5.015352 0.000000 4.818474 2.785334 5.848648 6.648865 8.196121 6.280757 8.872808 3.442566 4.710200 3.926387 2.168149 2.194878 3.461204 1.093759 2.587332 6.349713 6.344903 8.637168 8.641419 6.797232 6.797305 8.692940 8.696674 9.965248 5.020857 2.498506 4.352379 0.000000 6.956540 2.133536 7.594640 8.890123 10.431361 8.431690 11.119686 5.193793 6.607968 5.127537 4.227283 2.780132 4.099431 2.879756 1.106882 8.495953 8.676475 10.916332 10.774677 8.973095 8.793011 10.995452 10.853471 12.209810 6.136068 4.763207 4.520819 2.384785 0.000000 8.137232 2.049041 8.452069 10.217537 11.760177 9.627541 12.528145 6.113684 7.593752 5.709589 5.364004 3.326873 4.428136 3.961951 1.099540 9.952402 9.943202 12.129395 12.138323 10.018727 10.023143 12.351695 12.360092 13.612550 6.604014 6.061494 4.479867 3.681440 1.804688 0.000000 6.950999 2.133699 7.592516 8.881526 10.421678 8.425624 11.107070 5.191030 6.604651 5.125606 4.224159 2.778539 4.098145 2.876969 1.106839 8.674571 8.479629 10.759168 10.914030 8.785283 8.970089 10.833840 10.988059 12.196937 6.134184 4.759848 4.520211 2.382224 1.810726 1.804746 0.000000 1.4869114 0.1941216 0.1726512 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= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6360 LenP2D= 20733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.320926834252 -691.339484861968 -0.018558027716 -691.526102068472 -0.186617206504 -690.870624599421 0.655477469052 -691.575070478695 -0.704445879275 -691.637804228326 -0.062733749631 -691.639410351125 -0.001606122799 -691.639463604354 -0.000053253229 -691.639476549129 -0.000012944775 -691.639478073532 -0.000001524402 -691.639574032091 -0.000095958560 -691.639574166478 -0.000000134387 -691.639574161492 0.000000004986 -691.639574211990 -0.000000050497 -691.639574219187 -0.000000007197 -691.639574219538 -0.000000000351 -691.639574219578 -0.000000000041 -691.639574219599 -0.000000000020 -691.639574220 18 6.893905669825e+02 -3.493682845282e+03 1.173030937262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32025543e-02 1.49882951e+00 4.94309205e-02 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 8 8 8 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 -0.009739980 0.021597385 -0.003376318 -0.027774323 -0.016042741 -0.010789754 0.022817645 -0.049507906 0.006153171 -0.006103796 -0.001018094 -0.000505093 -0.001760973 0.001028637 -0.000225354 0.031292502 0.000083668 0.001725453 0.005545177 0.001152579 0.000024602 0.042749578 -0.005989850 0.003292486 -0.040974248 0.025123676 -0.004691852 -0.022361010 -0.011548479 -0.006235341 -0.011495310 0.020242853 0.003716976 0.007537496 0.009559417 0.004334703 -0.007759554 -0.016642720 -0.007094342 0.018014956 0.012753579 0.008885130 -0.016662602 0.012784826 0.000897712 -0.000942839 0.004165162 0.005725238 -0.000889381 0.001783953 -0.006665421 0.001210748 -0.006741205 -0.004288901 0.001475449 -0.004447275 0.006541137 0.002103088 -0.007140204 -0.002594893 0.002199784 -0.006121007 0.005140294 -0.000976153 0.003590592 -0.006161268 -0.000936184 0.005892091 0.004179893 0.007572406 0.000838450 -0.000125795 0.004114205 -0.004515212 0.000258473 0.006352319 -0.000234099 -0.000328452 -0.005820904 -0.000862469 -0.001733243 -0.005737487 0.003938291 0.000550710 0.005388335 0.003517215 0.006330860 -0.005298906 -0.003140828 -0.002102330 0.006859966 0.005899716 -0.000838481 0.049507906 0.012126269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.660682674506 -691.660869172316 -0.000186497810 -691.660867133511 0.000002038805 -691.660870670840 -0.000003537328 -691.660829158107 0.000041512733 -691.660828476362 0.000000681744 -691.660829402384 -0.000000926022 -691.660829385292 0.000000017092 -691.660829422300 -0.000000037008 -691.660829423953 -0.000000001652 -691.660829424020 -0.000000000068 -691.660829423991 0.000000000030 -691.660829424 12 6.882464580616e+02 -3.453219647795e+03 1.153616718655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00095 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85928 0.94847 0.90514 0.98247 1.17199 1.26170 0.18759 0.37532 0.46759 1.13233 0.85935 0.94643 0.90020 1.06408 1.06265 1.30162 0.27669 0.23914 0.47570 1.13253 0.85917 0.97408 0.85936 1.29301 1.05948 1.02423 0.43285 0.23902 0.38831 1.17428 0.81423 0.72583 0.61132 0.86321 0.87290 0.93074 0.06632 0.10991 0.20197 1.17430 0.81432 0.72393 0.60773 0.85011 0.88077 0.92103 0.07037 0.11750 0.18466 1.17444 0.81414 0.74844 0.61478 0.67730 0.92371 0.97466 0.00709 0.10288 0.21533 1.17426 0.81437 0.72504 0.68526 0.90337 0.87871 0.91849 0.19903 0.16105 0.22827 1.17430 0.81393 0.74971 0.47174 0.88720 0.91889 0.81821 -0.06550 -0.22531 0.23827 1.17461 0.81386 0.80337 0.23184 0.88714 0.82941 0.73498 0.06986 0.09965 0.17523 1.17441 0.81402 0.75563 0.55490 0.91524 0.95654 0.73079 0.03359 0.16866 0.22246 1.17441 0.81395 0.75292 0.58362 0.93949 0.93000 0.73174 0.10379 0.09107 0.22053 1.17451 0.81402 0.78082 0.31173 0.77512 0.95092 0.79171 -0.01147 -0.11646 0.19757 1.17434 0.81410 0.74924 0.54864 0.94167 0.90390 0.78446 0.10511 0.07901 0.24698 1.17431 0.81413 0.74564 0.52435 0.90680 0.92961 0.80386 -0.00099 0.15361 0.28728 1.17435 0.81432 0.74875 0.68890 0.95815 0.71150 0.96550 0.22322 0.06704 0.18583 0.51196 0.28167 0.51192 0.28194 0.51357 0.28929 0.51360 0.28895 0.51267 0.26472 0.51271 0.26445 0.51074 0.27789 0.51071 0.27795 0.51115 0.27031 0.51035 0.21813 0.51190 0.22016 0.51090 0.23350 0.51528 0.24219 0.51146 0.26377 0.51264 0.23889 0.51148 0.26378 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 O O O 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 -0.291928 -0.258186 -0.262035 -0.370721 -0.344710 -0.252773 -0.687855 0.218557 0.180078 -0.326240 -0.341527 0.331542 -0.347437 -0.338590 -0.537558 0.206375 0.206140 0.197138 0.197455 0.222604 0.222831 0.211373 0.211349 0.218546 0.271527 0.267936 0.255606 0.242533 0.224768 0.248468 0.224735 0.00000 -2.01768670e-01 1.58315866e+00 9.30156712e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5128 4.0240 0.2364 4.0634 -71.2167 -88.0472 -91.2695 -7.0206 -0.6479 0.2387 12.2945 -4.5361 -7.7584 -7.0206 -0.6479 0.2387 -40.9715 7.1219 5.3906 -60.6290 39.5243 4.4887 -2.8964 -7.1322 4.0377 -3.8174 -6589.4865 -993.1826 -129.5513 -309.1063 22.3045 -26.5492 -24.6294 43.7471 -22.5794 -1191.5042 -1205.3937 -181.8325 4.0903 14.5889 -10.6882 0 -691.6608294 6.676E-9 4.229E-5 9.1406492,-3.3724731,-5.7681761,-5.2196373,-0.4816902,0.1774608 C01 [X(C12H16O3)] -0.2017687 1.5831587 0.0930157 @ -0.000002020 -0.000131479 0.000074760 0.000007723 0.000019296 -0.000014314 0.000002241 -0.000091646 -0.000022791 0.000049604 0.000004233 -0.000014120 -0.000041040 0.000026207 -0.000009472 -0.000101763 0.000110199 -0.000067236 0.000011111 -0.000005175 0.000006111 0.000060503 -0.000000967 -0.000013422 0.000006474 0.000168162 0.000008739 0.000000104 0.000044287 -0.000006122 -0.000065170 -0.000018157 -0.000004335 -0.000092147 0.000045634 -0.000007751 -0.000021640 -0.000025261 0.000007984 0.000086633 -0.000008192 0.000015376 -0.000012950 -0.000159616 0.000010141 -0.000000341 0.000004431 0.000013023 -0.000003862 0.000004501 -0.000011421 0.000006455 -0.000014967 -0.000008801 0.000001891 0.000002402 0.000019032 0.000028540 -0.000050368 0.000026617 0.000026063 -0.000003270 0.000018861 -0.000008125 0.000019855 -0.000020148 -0.000004312 0.000012468 0.000005911 0.000015684 0.000001785 -0.000006379 -0.000014441 -0.000016346 0.000015767 0.000005857 0.000007960 -0.000004929 0.000011218 -0.000015049 0.000009836 -0.000037176 0.000007514 -0.000004713 0.000030875 0.000046919 0.000008877 0.000021365 -0.000022155 -0.000003653 0.000032646 0.000036797 -0.000021428 192.12659999999994 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096168 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11208.inp" -scrdir="/scratch/" chk=000096168-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096168 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 16 16 16 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 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 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 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 (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| 0.000178 0.000047 0.032046 0.009877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.6956696274 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427410 0.000000 2.332527 6.474181 0.000000 2.428664 8.672018 4.234149 0.000000 3.827463 10.185286 5.205096 1.547616 0.000000 1.490906 7.897186 2.736762 1.528696 2.547339 0.000000 4.996257 11.111873 6.649246 2.568039 1.543676 3.925302 0.000000 2.397996 4.225218 2.439874 4.815932 6.220214 3.769047 7.376773 0.000000 1.402371 5.708111 1.258516 3.730465 4.986344 2.449772 6.282004 1.485162 0.000000 3.708005 3.675223 2.897185 6.134563 7.466387 4.943256 8.702516 1.423126 2.497069 0.000000 2.779284 3.753995 3.712730 4.921134 6.443881 4.269937 7.365341 1.417202 2.544501 2.450057 0.000000 5.043881 1.397904 5.125658 7.326289 8.825250 6.506452 9.801406 2.830511 4.315008 2.440837 2.442396 0.000000 4.851281 2.379639 4.297801 7.264535 8.671925 6.196695 9.819262 2.453343 3.793150 1.401311 2.828286 1.420731 0.000000 4.188688 2.493617 4.895194 6.275553 7.811773 5.679248 8.656985 2.457127 3.832500 2.832676 1.409430 1.419747 2.463852 0.000000 7.078169 1.467059 7.525791 9.126258 10.670432 8.569031 11.428797 5.138061 6.603987 4.893624 4.299381 2.454496 3.727876 2.890937 0.000000 2.646775 8.504399 4.633667 1.107210 2.186190 2.163301 2.807292 4.876052 3.976765 6.232836 4.791013 7.201299 7.266773 6.075736 8.859384 0.000000 2.642772 8.495156 4.629337 1.107189 2.185958 2.162465 2.802991 4.869326 3.971633 6.223879 4.785949 7.192643 7.257030 6.069384 8.851207 1.779529 0.000000 4.133465 10.491907 5.199009 2.183482 1.108916 2.775017 2.180598 6.450028 5.144800 7.614920 6.805175 9.120032 8.866513 8.185657 11.052030 3.099564 2.540441 0.000000 4.138945 10.501573 5.208377 2.183914 1.108845 2.779818 2.180949 6.458395 5.152902 7.626193 6.810598 9.129248 8.877915 8.191941 11.059869 2.538261 3.099698 1.775432 0.000000 2.120090 8.230574 2.676584 2.200006 2.834937 1.106155 4.268448 4.080903 2.704426 5.105791 4.746598 6.843178 6.406320 6.130392 8.984484 3.102771 2.537920 2.607572 3.163670 0.000000 2.120878 8.235303 2.680020 2.200763 2.838317 1.106075 4.274268 4.084070 2.707170 5.111928 4.747083 6.847453 6.412527 6.132034 8.987862 2.538284 3.102576 3.160975 2.616607 1.789593 0.000000 5.145518 11.020879 6.945020 2.832191 2.197339 4.248110 1.106076 7.455899 6.469398 8.809544 7.321301 9.748101 9.858970 8.554747 11.256540 3.169865 2.614629 2.545296 3.106935 4.483402 4.832571 0.000000 5.150078 11.029913 6.952662 2.832549 2.197791 4.251695 1.106157 7.463282 6.476193 8.819565 7.326160 9.756620 9.869369 8.560481 11.263852 2.619653 3.163464 3.107067 2.546812 4.830658 4.493941 1.786079 0.000000 5.944334 12.163338 7.402131 3.532544 2.201554 4.742594 1.105135 8.340756 7.166443 9.628571 8.410708 10.837481 10.792572 9.722983 12.513687 3.822607 3.819465 2.526291 2.526199 4.959875 4.965939 1.787169 1.787074 0.000000 4.049398 4.555045 2.558649 6.399232 7.591423 5.046151 8.938931 2.170573 2.672433 1.094763 3.433897 3.441146 2.176549 3.927228 5.865126 6.602684 6.593153 7.643173 7.656187 5.066205 5.074121 9.120651 9.132029 9.788665 0.000000 2.413564 4.659839 4.018313 4.166853 5.713940 3.822218 6.488622 2.169845 2.761221 3.437311 1.093571 3.437717 3.921777 2.175832 4.966016 3.951800 3.950300 6.160200 6.162113 4.419221 4.416395 6.397039 6.398510 7.562113 4.328964 0.000000 5.838795 2.557207 4.980794 8.265332 9.633580 7.121939 10.829625 3.455064 4.679772 2.183898 3.921795 2.168511 1.093852 3.443706 4.021832 8.295179 8.284393 9.784020 9.796950 7.263667 7.271214 10.889226 10.901067 11.780538 2.537550 5.015351 0.000000 4.818475 2.785333 5.848647 6.648865 8.196121 6.280757 8.872808 3.442566 4.710199 3.926387 2.168149 2.194877 3.461204 1.093758 2.587331 6.349714 6.344903 8.637168 8.641419 6.797232 6.797306 8.692940 8.696674 9.965249 5.020856 2.498506 4.352378 0.000000 6.956540 2.133537 7.594639 8.890124 10.431361 8.431690 11.119687 5.193793 6.607968 5.127537 4.227283 2.780132 4.099431 2.879756 1.106882 8.495952 8.676475 10.916332 10.774677 8.973094 8.793012 10.995452 10.853471 12.209810 6.136068 4.763206 4.520818 2.384786 0.000000 8.137232 2.049041 8.452068 10.217536 11.760176 9.627540 12.528144 6.113684 7.593752 5.709588 5.364003 3.326873 4.428136 3.961951 1.099539 9.952401 9.943202 12.129394 12.138322 10.018726 10.023143 12.351694 12.360091 13.612549 6.604014 6.061493 4.479866 3.681439 1.804687 0.000000 6.951000 2.133699 7.592515 8.881526 10.421678 8.425624 11.107070 5.191030 6.604651 5.125607 4.224159 2.778540 4.098145 2.876970 1.106838 8.674571 8.479629 10.759168 10.914030 8.785283 8.970089 10.833840 10.988059 12.196938 6.134184 4.759848 4.520211 2.382224 1.810726 1.804745 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:7,15,5,4,10,11,13,14,6,8,12,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4869114 0.1941216 0.1726513 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= 7503 NPrTT= 38038 LenC2= 6360 LenP2D= 20733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.361297681088 -691.335451558866 0.025846122221 -691.527178813385 -0.191727254519 -691.453487744539 0.073691068846 -691.631253879801 -0.177766135262 -691.659893059092 -0.028639179291 -691.660510808519 -0.000617749427 -691.660885024370 -0.000374215851 -691.660910674179 -0.000025649809 -691.660912723742 -0.000002049563 -691.660844362425 0.000068361317 -691.660844405900 -0.000000043475 -691.660844462387 -0.000000056487 -691.660844560123 -0.000000097736 -691.660844577112 -0.000000016989 -691.660844577949 -0.000000000836 -691.660844577991 -0.000000000043 -691.660844578004 -0.000000000013 -691.660844578 18 6.882463970764e+02 -3.453219583257e+03 1.153616671975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742888. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 4.14D+02 1.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.76D+02 3.33D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 5.92D-01 1.09D-01. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 2.65D-04 1.94D-03. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 5.18D-08 2.77D-05. 8 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 4.33D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 8.58D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.349 15.009 144.009 -0.182 0.196 79.816 353.503 36.049 292.210 -0.575 0.619 125.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.200S 2017-06-29T13:49:19.000+02:00 -18.80436 -18.79524 -18.74765 -10.01809 -9.97737 -9.95949 -9.94716 -9.91938 -9.91787 -9.91596 -9.91415 -9.91039 -9.89795 -9.89635 -9.88503 -0.99481 -0.98017 -0.91707 -0.78612 -0.72743 -0.70441 -0.68776 -0.66620 -0.64413 -0.58784 -0.56369 -0.54947 -0.52390 -0.50565 -0.48795 -0.45773 -0.43725 -0.43572 -0.42222 -0.40801 -0.39778 -0.39190 -0.38887 -0.38221 -0.37535 -0.36432 -0.35650 -0.34614 -0.34087 -0.32068 -0.31658 -0.30741 -0.29631 -0.29255 -0.28583 -0.28509 -0.28090 -0.24772 -0.23546 -0.21864 -0.20415 -0.07461 -0.04452 0.01402 0.03518 0.05519 0.08362 0.08790 0.08992 0.09518 0.10999 0.12598 0.13496 0.14369 0.14379 0.15148 0.15181 0.15682 0.16081 0.17212 0.17533 0.17681 0.18111 0.18868 0.19364 0.19942 0.20851 0.21489 0.22323 0.23520 0.23856 0.25143 0.25685 0.26106 0.27257 0.27353 0.28447 0.28991 0.29048 0.29427 0.30601 0.31018 0.32685 0.32974 0.33915 0.34785 0.35379 0.35744 0.36332 0.38166 0.38559 0.38758 0.39556 0.40402 0.41613 0.41981 0.42290 0.43556 0.45070 0.47679 0.48146 0.48758 0.49454 0.50817 0.51135 0.53481 0.57769 0.61611 0.62218 0.63432 0.65917 0.69477 0.70926 0.73181 0.75381 0.77298 0.80237 0.82253 0.84577 0.85425 0.86284 0.87656 0.91201 0.92850 0.94076 0.96121 0.96684 0.98574 1.00090 1.01389 1.02131 1.03774 1.04377 1.04838 1.07691 1.07977 1.09654 1.12021 1.12551 1.12807 1.16164 1.18011 1.19643 1.24046 1.24995 1.29236 1.34417 1.43218 1.47333 1.68327 1.76770 1.77773 22.26794 22.47988 22.48771 22.50360 22.56675 22.56996 22.57478 22.63388 22.65893 22.66503 22.71365 22.77532 41.52697 41.54519 41.56734 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 O O O 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 -0.291929 -0.258189 -0.262038 -0.370687 -0.344701 -0.252789 -0.687868 0.218574 0.180078 -0.326252 -0.341567 0.331576 -0.347447 -0.338635 -0.537565 0.206364 0.206130 0.197133 0.197454 0.222611 0.222829 0.211378 0.211349 0.218548 0.271546 0.267953 0.255621 0.242550 0.224765 0.248469 0.224738 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 O O O C C C C C C C C C C C C -0.291929 -0.258189 -0.262038 0.041806 0.049887 0.192652 -0.046593 0.218574 0.180078 -0.054706 -0.073614 0.331576 -0.091826 -0.096085 0.160408 0.00000 -2.12003330e-01 -1.58455641e+00 -1.62964172e-03 2.22348980e+02 1.50092369e+01 1.44008913e+02 -1.81910047e-01 1.95964191e-01 7.98156264e+01 -0.0004 0.0004 0.0009 4.5394 5.6643 10.7168 31.1541 49.2555 51.6298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9250 49.0216 51.5626 68.5682 76.9038 112.2813 127.3053 142.0252 169.8244 225.4393 226.5465 228.2189 236.7586 271.9466 313.3131 365.5649 415.1592 417.4733 463.6628 506.6411 510.1214 594.8153 629.6047 677.6144 739.5825 750.5007 755.9098 797.0624 807.1128 822.3627 854.2863 899.3867 919.4177 932.2738 969.3051 982.9231 990.8800 999.5163 1040.0340 1059.0535 1084.6367 1111.6291 1112.9017 1124.6107 1148.0712 1155.2637 1173.2677 1212.7592 1234.0176 1248.3760 1270.4955 1274.6457 1286.4002 1297.7359 1346.2689 1375.6841 1380.8862 1394.8757 1427.7912 1436.4567 1468.7774 1468.9560 1470.9948 1472.2937 1479.5855 1480.8469 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