Gaussian 09 GINC-KIMIK2029 CBGUSER 000166246 EM64L-G09RevD.01 10-Sep-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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13626.inp" -scrdir="/scratch/" chk=000166246.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 000166246 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 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 15 5 10 14 15 14 5 6 7 16 10 13 9 11 17 8 18 19 9 12 20 21 22 14 23 12 24 28 25 26 27 29 30 31 1.4276 1.4334 1.3634 1.4311 1.2235 1.498 1.5519 1.5606 1.0993 1.4937 1.4761 1.5343 1.5114 1.0908 1.5457 1.0981 1.0906 1.5319 1.5102 1.0903 1.0975 1.096 1.4678 1.0803 1.3411 1.0782 1.078 1.0953 1.0951 1.0956 1.0941 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 5 5 5 6 6 7 1 1 4 4 10 4 4 4 9 9 11 4 4 4 8 8 18 7 7 7 9 9 12 6 6 6 8 8 21 1 1 5 5 14 6 6 12 8 8 11 5 5 5 25 25 26 2 2 3 2 2 2 29 29 30 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 16 7 16 16 4 13 10 13 13 9 11 17 11 17 17 8 18 19 18 19 19 9 12 20 12 20 20 8 21 22 21 22 22 14 23 14 23 23 12 24 24 11 28 28 25 26 27 26 27 27 3 10 10 29 30 31 30 31 31 115.4496 114.8074 113.7663 108.6653 102.3577 109.1363 107.7597 113.8772 114.7994 121.4591 113.9398 121.056 100.2021 109.8213 116.176 98.6142 114.9486 114.8356 102.7307 108.4234 117.9843 109.0466 112.1117 106.3133 101.561 107.702 116.153 98.838 115.3025 115.1354 93.5831 113.4783 113.4299 113.5021 113.3249 108.9777 113.1334 117.7185 121.6497 120.4791 113.4795 107.2131 126.2047 126.4768 107.1977 126.2518 126.4707 112.636 110.7053 111.2901 107.4598 106.6032 107.9075 126.4135 109.5341 124.0524 110.2295 108.1139 110.2599 108.7237 110.7137 108.7326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 14 14 14 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 13 13 1 1 1 4 4 4 10 10 10 4 4 4 11 11 11 17 17 17 4 4 9 9 17 17 4 4 4 18 18 18 19 19 19 7 7 7 12 12 12 20 20 20 7 7 9 9 20 20 1 1 5 5 23 23 6 6 24 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 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 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 3 10 29 30 31 1 10 13 1 10 13 1 10 13 9 11 17 9 11 17 9 11 17 8 18 19 8 18 19 8 18 19 14 23 14 23 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 8 21 22 12 24 12 24 12 24 9 12 20 9 12 20 9 12 20 6 21 22 6 21 22 6 21 22 11 28 11 28 11 28 2 3 2 3 2 3 8 28 8 28 -0.0036 179.9775 -61.2966 179.9857 61.2398 -157.4648 -90.7226 68.2361 -40.0031 26.7392 -174.3022 80.033 146.7752 -54.2662 162.8349 59.7356 -72.6921 39.0708 -64.0284 163.5439 -74.9173 -178.0165 49.5558 -127.6028 117.0633 -3.7514 -3.1451 -118.479 120.7063 111.851 -3.4828 -124.2976 160.0964 5.157 2.6198 -152.3195 30.2161 150.5567 -89.4381 164.0846 -75.5748 44.4304 -36.8629 83.4777 -156.5171 -58.9154 -176.4852 58.4398 53.154 -64.4158 170.5092 175.7698 58.2 -66.875 68.9662 -107.4843 -35.2172 148.3322 -157.9148 25.6346 -33.9804 69.3113 -159.8861 80.9023 -175.8059 -45.0033 -161.6449 -58.3532 72.4494 57.2038 174.7538 -60.2389 -53.0329 64.5171 -170.4756 -176.3302 -58.7803 66.227 -70.5029 106.4065 34.7172 -148.3733 158.1341 -24.9564 -160.7574 19.2242 -94.7839 85.1976 61.763 -118.2554 0.3587 -176.542 176.7969 -0.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 7056 LenP2D= 24014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.46D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00579 0.00785 0.00930 0.01213 0.01238 0.01705 0.01729 0.02150 0.02184 0.02229 0.02632 0.02807 0.03217 0.03700 0.03917 0.04157 0.04198 0.04400 0.04611 0.04854 0.05327 0.05415 0.05613 0.05900 0.06038 0.06185 0.06762 0.06838 0.07520 0.07911 0.09526 0.10132 0.10695 0.10918 0.11503 0.11789 0.13847 0.14174 0.15247 0.15770 0.15978 0.16000 0.16019 0.16037 0.16056 0.16114 0.17444 0.17492 0.18643 0.22500 0.23568 0.24244 0.24995 0.25149 0.25900 0.25983 0.26296 0.27127 0.28139 0.28990 0.30902 0.31182 0.32200 0.33740 0.33935 0.33970 0.34117 0.34163 0.34233 0.34259 0.34340 0.34381 0.34402 0.34612 0.34759 0.34819 0.35096 0.35561 0.36204 0.36254 0.36479 0.37626 0.41192 0.51187 0.52010 0.92427 RFO step: Lambda=-3.18352310D-07. 1 2 3 0.00132515 0.00000236 0.00000000 0.00000218 0.00000027 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.87575 2.83689 2.65021 2.80249 2.36416 2.89453 3.01336 2.96557 2.09540 2.86809 2.87325 2.94971 2.89933 2.07963 2.98908 2.08639 2.08248 2.95123 2.89743 2.07949 2.08401 2.09009 2.83695 2.06922 2.58098 2.06611 2.06680 2.08012 2.08931 2.08836 2.08481 2.07625 2.08412 2.01335 1.99175 2.06115 1.84685 1.78990 1.86704 1.89889 2.01618 1.98966 2.09029 2.01008 2.10289 1.73262 1.87674 1.98895 1.75176 2.04467 2.03174 1.80160 1.92840 1.97339 1.93056 1.96364 1.86731 1.75215 1.85506 1.99310 1.74912 2.04798 2.02944 1.63595 1.96566 1.97956 1.96966 1.97862 1.92111 2.04546 2.00707 2.13953 2.05681 1.97757 1.87228 2.18471 2.22109 1.87372 2.18074 2.22302 1.93840 1.93092 1.91396 1.89872 1.89768 1.88298 2.14785 1.89579 2.23952 1.92571 1.82904 1.92190 1.94122 1.90329 1.94201 -0.01098 3.12410 -1.04891 -3.14008 1.05296 -2.68389 -1.50367 1.22139 -0.57912 0.60110 -2.95703 1.55132 2.73154 -0.82659 2.92963 1.11358 -1.16585 0.67945 -1.13660 2.86716 -1.31723 -3.13329 0.87047 -2.24937 1.96933 -0.12293 -0.04326 -2.10775 2.08317 1.93005 -0.13444 -2.22670 2.63751 0.01407 -0.06520 -2.68864 0.66478 2.77519 -1.43307 3.05427 -1.11850 0.95642 -0.50710 1.60331 -2.60495 -1.03846 -3.07472 1.01192 0.87938 -1.15688 2.92976 3.09619 1.05993 -1.13662 1.22280 -1.81680 -0.57962 2.66396 -2.80501 0.43857 -0.60835 1.20631 -2.81554 1.45462 -3.01390 -0.75257 -2.74134 -0.92668 1.33466 1.01661 3.04952 -1.03455 -0.88285 1.15006 -2.93401 -3.09668 -1.06377 1.13535 -1.22582 1.80823 0.59105 -2.65809 2.81722 -0.43191 2.65546 -0.49309 -2.39097 0.74367 0.25357 -2.89497 -0.00733 -3.03799 3.02951 -0.00115 -0.00008 0.00004 0.00010 0.00005 -0.00014 -0.00007 0.00000 0.00000 -0.00002 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 -0.00005 -0.00001 0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00011 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-0.00018 -0.00092 -0.00015 0.00213 0.00220 0.00246 0.00021 0.00063 0.00079 0.00014 0.00055 0.00071 0.00017 0.00059 0.00074 -0.00018 -0.00018 -0.00030 0.00014 0.00014 0.00002 0.00011 0.00012 0.00000 -0.00023 -0.00022 -0.00039 -0.00008 -0.00007 -0.00025 -0.00030 -0.00029 -0.00047 0.00047 -0.00077 0.00038 -0.00086 0.00113 0.00125 0.00131 0.00082 0.00095 0.00100 0.00093 0.00106 0.00111 -0.00018 -0.00031 -0.00001 0.00002 -0.00010 0.00020 -0.00011 -0.00023 0.00007 -0.00034 -0.00057 -0.00027 -0.00050 -0.00016 -0.00039 0.00000 0.00008 0.00010 0.00015 0.00023 0.00025 -0.00013 -0.00005 -0.00004 0.00012 0.00010 -0.00004 0.00016 0.00013 -0.00001 0.00015 0.00012 -0.00002 -0.00027 0.00025 -0.00035 0.00018 -0.00037 0.00016 0.00187 0.00270 0.00143 0.00226 0.00249 0.00332 0.00039 -0.00017 0.00063 0.00007 2.87529 2.83746 2.65048 2.80279 2.36396 2.89440 3.01339 2.96558 2.09534 2.86826 2.87327 2.94971 2.89930 2.07965 2.98915 2.08642 2.08242 2.95121 2.89741 2.07948 2.08403 2.09013 2.83678 2.06912 2.58100 2.06609 2.06679 2.08014 2.08935 2.08839 2.08475 2.07628 2.08410 2.01307 1.99207 2.06074 1.84706 1.78988 1.86682 1.89899 2.01638 1.98925 2.09029 2.00996 2.10307 1.73251 1.87697 1.98898 1.75174 2.04463 2.03167 1.80160 1.92856 1.97360 1.93049 1.96341 1.86725 1.75205 1.85502 1.99320 1.74924 2.04790 2.02941 1.63595 1.96561 1.97968 1.96978 1.97875 1.92085 2.04509 2.00677 2.14003 2.05659 1.97783 1.87229 2.18473 2.22108 1.87371 2.18084 2.22299 1.93875 1.93107 1.91396 1.89856 1.89736 1.88295 2.14787 1.89605 2.23926 1.92569 1.82901 1.92185 1.94118 1.90360 1.94183 -0.01190 3.12395 -1.04678 -3.13788 1.05542 -2.68368 -1.50305 1.22217 -0.57898 0.60165 -2.95632 1.55149 2.73212 -0.82584 2.92945 1.11340 -1.16614 0.67959 -1.13646 2.86718 -1.31712 -3.13317 0.87047 -2.24960 1.96911 -0.12333 -0.04335 -2.10782 2.08292 1.92974 -0.13473 -2.22717 2.63798 0.01330 -0.06482 -2.68950 0.66591 2.77644 -1.43176 3.05509 -1.11756 0.95742 -0.50617 1.60436 -2.60384 -1.03865 -3.07503 1.01191 0.87940 -1.15698 2.92995 3.09608 1.05970 -1.13655 1.22246 -1.81737 -0.57989 2.66346 -2.80518 0.43817 -0.60835 1.20639 -2.81545 1.45477 -3.01367 -0.75232 -2.74147 -0.92673 1.33462 1.01673 3.04961 -1.03460 -0.88269 1.15019 -2.93402 -3.09653 -1.06365 1.13533 -1.22609 1.80849 0.59070 -2.65791 2.81685 -0.43175 2.65733 -0.49039 -2.38954 0.74593 0.25606 -2.89166 -0.00694 -3.03816 3.03014 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.008377 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.519508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 15 5 10 14 15 14 5 6 7 16 10 13 9 11 17 8 18 19 9 12 20 21 22 14 23 12 24 28 25 26 27 29 30 31 1.5218 1.5012 1.4024 1.483 1.2511 1.5317 1.5946 1.5693 1.1088 1.5177 1.5205 1.5609 1.5343 1.1005 1.5818 1.1041 1.102 1.5617 1.5333 1.1004 1.1028 1.106 1.5013 1.095 1.3658 1.0933 1.0937 1.1008 1.1056 1.1051 1.1032 1.0987 1.1029 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 5 5 5 6 6 7 1 1 4 4 10 4 4 4 9 9 11 4 4 4 8 8 18 7 7 7 9 9 12 6 6 6 8 8 21 1 1 5 5 14 6 6 12 8 8 11 5 5 5 25 25 26 2 2 3 2 2 2 29 29 30 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 16 7 16 16 4 13 10 13 13 9 11 17 11 17 17 8 18 19 18 19 19 9 12 20 12 20 20 8 21 22 21 22 22 14 23 14 23 23 12 24 24 11 28 28 25 26 27 26 27 27 3 10 10 29 30 31 30 31 31 115.3565 114.1187 118.0951 105.8168 102.5535 106.9737 108.7983 115.5189 113.999 119.765 115.1693 120.4868 99.2718 107.5294 113.9587 100.3685 117.1511 116.4101 103.2242 110.489 113.0667 110.613 112.5082 106.9892 100.3909 106.2873 114.196 100.2172 117.3404 116.2783 93.7332 112.6241 113.4207 112.8533 113.3668 110.0713 117.1962 114.9969 122.5862 117.8467 113.3063 107.2737 125.1744 127.2594 107.3563 124.9473 127.3699 111.0621 110.6337 109.662 108.7887 108.7291 107.8865 123.0627 108.6209 128.3152 110.335 104.7963 110.1169 111.2235 109.0507 111.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 14 14 14 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 13 13 1 1 1 4 4 4 10 10 10 4 4 4 11 11 11 17 17 17 4 4 9 9 17 17 4 4 4 18 18 18 19 19 19 7 7 7 12 12 12 20 20 20 7 7 9 9 20 20 1 1 5 5 23 23 6 6 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 14 14 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 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 3 10 29 30 31 1 10 13 1 10 13 1 10 13 9 11 17 9 11 17 9 11 17 8 18 19 8 18 19 8 18 19 14 23 14 23 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 8 21 22 12 24 12 24 12 24 9 12 20 9 12 20 9 12 20 6 21 22 6 21 22 6 21 22 11 28 11 28 11 28 2 3 2 3 2 3 8 28 8 -0.6293 178.9979 -60.0982 -179.9132 60.3302 -153.7756 -86.1541 69.9803 -33.1811 34.4404 -169.4253 88.8841 156.5056 -47.36 167.8556 63.8033 -66.798 38.9297 -65.1225 164.2761 -75.472 -179.5242 49.8744 -128.8795 112.8344 -7.0436 -2.4788 -120.7649 119.3571 110.5835 -7.7026 -127.5806 151.1181 0.8063 -3.7359 -154.0477 38.0892 159.0068 -82.1086 174.9967 -64.0856 54.799 -29.055 91.8627 -149.2527 -59.4995 -176.1686 57.9785 50.3846 -66.2845 167.8626 177.3985 60.7294 -65.1234 70.0614 -104.0952 -33.2099 152.6336 -160.7155 25.128 -34.856 69.1164 -161.3187 83.3436 -172.684 -43.119 -157.067 -53.0946 76.4704 58.2473 174.7244 -59.2755 -50.5835 65.8936 -168.1063 -177.4266 -60.9495 65.0506 -70.2342 103.6041 33.8645 -152.2972 161.4148 -24.7469 152.1465 -28.2517 -136.9927 42.6091 14.5284 -165.8698 -0.4198 -174.064 173.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573708 0.000000 2.760239 2.310040 0.000000 2.452211 4.456130 4.761875 0.000000 1.427632 3.297101 3.324587 1.497973 0.000000 3.810793 4.722037 5.659044 1.551899 2.569643 0.000000 2.864152 5.000055 5.271600 1.560564 2.561931 2.424946 0.000000 4.224259 5.510976 6.320122 2.426492 3.598586 2.234882 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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 1.13257 0.85901 0.96693 0.96281 1.25940 0.98609 1.13203 0.39368 0.25278 0.30763 1.13232 0.85933 0.94956 0.86794 1.12409 1.09509 1.23388 0.29857 0.23899 0.43177 1.13250 0.85916 0.97809 0.84334 1.17834 1.17908 1.03375 0.27845 0.34357 0.36790 1.17430 0.81397 0.72477 0.60328 0.87273 0.89852 0.86752 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0.21913 0.52172 0.25385 0.51837 0.22686 0.52016 0.22780 0.51059 0.23606 0.51279 0.25432 0.51290 0.25877 0.52083 0.22711 0.51439 0.24561 0.51614 0.24703 0.51386 0.24203 -1.4301 -2.8183 -1.7517 3.6134 -87.3810 -91.2417 -85.0703 -14.1204 -5.3194 -4.8506 0.5167 -3.3440 2.8274 -14.1204 -5.3194 -4.8506 9.8037 -9.6636 10.0865 4.2599 -35.8554 -9.2502 2.7267 -2.8114 -6.0588 -1.3919 -2855.3755 -805.1563 -505.8172 -155.5827 -45.5072 -25.5432 -6.6208 19.1705 5.0507 -592.5436 -553.2987 -215.3170 -6.9505 -13.3396 7.9550 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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692052 0.000000 3.035909 2.333738 0.000000 2.582701 4.741043 4.705955 0.000000 1.521779 3.679748 3.213375 1.531718 0.000000 3.955959 5.042228 5.388252 1.594604 2.623940 0.000000 3.030464 5.135686 5.540750 1.569311 2.659496 2.468464 0.000000 4.405807 5.628846 6.471634 2.469893 3.720826 2.278791 1.581751 0.000000 4.899676 6.248327 6.779188 2.404432 3.827444 1.560920 2.414953 1.561723 0.000000 1.501217 2.359044 2.479468 2.637773 1.517725 3.495918 3.128875 4.075816 4.629051 0.000000 4.221480 4.179553 5.162025 2.523982 3.079847 1.534260 2.889770 2.337878 2.377492 3.262771 0.000000 4.485922 4.611990 5.865909 2.918455 3.699669 2.337479 2.492617 1.533255 2.374727 3.649532 1.365797 0.000000 2.551422 4.278527 3.127980 2.576609 1.520460 3.263319 4.008353 4.939554 4.639589 2.637575 3.934471 4.873621 0.000000 2.562707 1.402429 1.251058 3.980057 2.647921 4.590911 4.614858 5.425299 5.892072 1.501251 4.155494 4.725393 3.099109 0.000000 4.949162 1.483016 2.735675 6.123352 4.963327 6.328740 6.611029 7.059683 7.605510 3.737276 5.428220 5.948963 5.263400 2.438752 0.000000 3.027363 5.682779 5.289260 1.108835 2.121681 2.191948 2.194016 3.137901 2.717776 3.485218 3.469089 3.881849 2.682574 4.761373 7.016992 0.000000 4.475328 5.457209 5.528492 2.275753 2.995491 1.100492 3.464121 3.335086 2.283710 4.045865 2.251011 3.316717 3.094926 4.922848 6.602529 2.521019 0.000000 3.489790 6.106780 6.292105 2.212383 3.338711 3.231088 1.104069 2.224979 2.851589 3.970143 3.910051 3.465972 4.556729 5.470059 7.578774 2.317356 4.111769 0.000000 2.642253 4.558436 5.125854 2.243277 2.747006 3.241835 1.101999 2.247421 3.391032 2.681223 3.251237 2.706562 4.246210 4.130427 6.036018 2.998326 4.245267 1.773240 0.000000 5.214499 6.457995 7.420643 3.459359 4.716754 3.335737 2.267079 1.100418 2.286585 4.973235 3.317519 2.248502 5.984798 6.337587 7.889502 3.997509 4.350541 2.534679 2.755180 0.000000 5.902559 6.820529 7.534447 3.425889 4.754185 2.230929 3.432069 2.234488 1.102809 5.467360 2.681708 2.678364 5.459160 6.621085 8.104795 3.746853 2.684635 3.879058 4.327211 2.692699 0.000000 5.121033 7.022222 7.275852 2.628517 4.138851 2.243257 2.657374 2.243309 1.106029 5.159668 3.389088 3.386698 4.831877 6.492037 8.401934 2.484421 2.723323 2.666188 3.747265 2.725444 1.810163 0.000000 2.200430 2.421840 3.351730 2.812977 2.248341 3.491718 2.790713 3.512163 4.373440 1.094984 2.926243 2.947226 3.574735 2.180255 3.900824 3.816820 4.262300 3.731012 2.136965 4.292197 5.145033 5.025723 0.000000 4.546810 3.659767 4.791496 3.281072 3.397450 2.341370 3.838783 3.406714 3.401719 3.340581 1.093340 2.206565 4.008779 3.836318 4.721227 4.223361 2.686394 4.894502 4.033057 4.347763 3.565570 4.394608 3.110416 0.000000 2.676964 4.016213 2.345831 3.522227 2.174029 4.261987 4.816232 5.828364 5.671168 2.762569 4.707468 5.628212 1.100751 2.724761 4.781230 3.687250 4.111621 5.375626 4.849971 6.860221 6.484662 5.903898 3.831046 4.609112 0.000000 3.476372 4.421796 3.567163 2.880964 2.172317 2.984060 4.395907 5.001237 4.472772 3.170480 3.603244 4.760053 1.105617 3.477231 5.307259 3.063196 2.520826 5.052502 4.756666 6.090878 5.112851 4.776867 3.972938 3.512050 1.793875 0.000000 2.987435 5.336422 4.038970 2.795015 2.159583 3.613458 4.224879 5.248164 4.783867 3.495850 4.608472 5.472591 1.105111 4.104181 6.333607 2.438626 3.352304 4.523569 4.615413 6.235833 5.649333 4.721203 4.386685 4.848436 1.792795 1.787228 0.000000 5.022013 4.571753 6.186312 3.872875 4.453117 3.407548 3.244476 2.338421 3.397589 4.054397 2.207919 1.093703 5.690190 4.970398 5.829544 4.880283 4.348526 4.183607 3.142671 2.678974 3.560069 4.390515 3.150811 2.691564 6.325103 5.604048 6.377988 0.000000 5.282673 2.133913 2.722254 6.264720 5.066872 6.336596 6.982712 7.397349 7.726314 4.093259 5.538309 6.281654 5.062254 2.730412 1.103232 7.084422 6.425296 7.959132 6.554133 8.310657 8.176936 8.506373 4.441900 4.718373 4.526935 4.944880 6.130942 6.292486 0.000000 5.727413 2.058818 3.801244 6.694455 5.697009 6.746012 7.026764 7.280879 7.915400 4.415736 5.642839 6.032762 6.131693 3.319099 1.098706 7.666274 7.083366 8.037884 6.420164 8.028997 8.310331 8.798315 4.331564 4.884012 5.758502 6.093942 7.220070 5.730978 1.817105 0.000000 5.074327 2.130897 2.715008 6.653735 5.375954 7.072416 7.098521 7.725874 8.342259 4.101346 6.282405 6.733330 5.647812 2.728594 1.102868 7.484445 7.369670 7.985840 6.428907 8.528504 8.930981 9.067142 4.350502 5.670273 5.008984 5.861071 6.653395 6.613523 1.796586 1.817298 0.000000 1.0874541 0.3994710 0.3480198 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= 181 181 181 181 181 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 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= 7022 LenP2D= 23769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.64D-03 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.240206425575 -691.218938586811 0.021267838764 -691.442244922621 -0.223306335810 -691.281163160779 0.161081761843 -691.520002586006 -0.238839425227 -691.550601256508 -0.030598670502 -691.551096341343 -0.000495084835 -691.551206559590 -0.000110218247 -691.551220033662 -0.000013474071 -691.551223341151 -0.000003307489 -691.551315599952 -0.000092258801 -691.551315843049 -0.000000243097 -691.551315925903 -0.000000082855 -691.551316040851 -0.000000114948 -691.551316056342 -0.000000015491 -691.551316057431 -0.000000001090 -691.551316057521 -0.000000000090 -691.551316057543 -0.000000000022 -691.551316057527 0.000000000016 -691.551316058 19 6.895558481653e+02 -3.738225919607e+03 1.295348512528e+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. -5.62645430e-01 -1.10880373e+00 -6.89190774e-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 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 0.010770465 0.053868674 0.041677379 -0.015595908 -0.016025594 -0.003194618 0.037672248 0.016820859 0.001688677 -0.000558348 -0.007434268 0.015254602 -0.019327705 -0.008147852 -0.021181733 -0.007040025 -0.004839766 -0.019356431 -0.014178426 0.010226309 0.002355628 -0.013832201 -0.009738265 0.010901194 -0.015527611 0.007679066 -0.006306570 -0.000945182 -0.017745190 0.001204086 0.014056911 -0.004570506 -0.013220269 -0.001814539 -0.008249644 0.015882502 0.013612500 0.000176917 -0.022824773 -0.019428182 -0.002068603 -0.000725909 0.020031070 -0.013403640 -0.005610166 0.001263225 0.003990112 -0.004384282 0.003260337 0.003692801 -0.006678533 -0.001599082 0.004035136 0.003651735 0.007934308 0.000154728 0.000771051 -0.003026207 0.001586930 0.007528857 -0.000952426 -0.002815690 -0.000818829 -0.003565718 0.006975898 -0.000681275 -0.008285314 -0.005958428 0.005967810 0.007941663 -0.004583971 -0.005243743 0.005733343 0.000587943 0.002114487 -0.001372378 -0.004435883 -0.005737684 -0.004244681 0.004236644 -0.001877520 0.001480122 -0.006884783 0.008534112 0.005735514 0.004641117 -0.002127286 -0.004640125 -0.004325828 -0.000967307 0.006442351 0.002554781 0.003404804 0.053868674 0.011999970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.577929599334 -691.577951618927 -0.000022019593 -691.577949571232 0.000002047696 -691.577951962220 -0.000002390989 -691.577951998796 -0.000000036576 -691.577952022697 -0.000000023901 -691.577952023887 -0.000000001190 -691.577952023941 -0.000000000054 -691.577952023922 0.000000000019 -691.577952024 9 6.882384982001e+02 -3.688198605853e+03 1.271242479924e+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. (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 V V V V V V V V V V V V V V V V V V V -18.813725 -18.775431 -18.766365 -10.033518 -9.970844 -9.962499 -9.954829 -9.915348 -9.914221 -9.909770 -9.900010 -9.899515 -9.897611 -9.896813 -9.888355 -1.013635 -0.966377 -0.934848 -0.807342 -0.703967 -0.689298 -0.667999 -0.645056 -0.631192 -0.617310 -0.554375 -0.522384 -0.506624 -0.492043 -0.469165 -0.467907 -0.461420 -0.436210 -0.426235 -0.413170 -0.399788 -0.388377 -0.381566 -0.375662 -0.365237 -0.350799 -0.345403 -0.343257 -0.335835 -0.313848 -0.309993 -0.309796 -0.305545 -0.294444 -0.291637 -0.277985 -0.262854 -0.256206 -0.234489 -0.216815 -0.211224 -0.065289 -0.029331 0.029498 0.045484 0.071419 0.083591 0.091176 0.095211 0.101113 0.107126 0.116050 0.120058 0.122357 0.131323 0.141769 0.146901 0.148057 0.150509 0.166414 0.166967 0.171306 0.177624 0.183421 0.195137 0.197985 0.203333 0.214385 0.220204 0.227798 0.233156 0.235663 0.245533 0.252403 0.258866 0.274393 0.278907 0.283101 0.288883 0.294888 0.312192 0.314807 0.323312 0.336902 0.348874 0.351588 0.361957 0.366739 0.387640 0.392195 0.400779 0.406139 0.420020 0.430334 0.435503 0.441357 0.449757 0.460170 0.473444 0.490249 0.494717 0.513134 0.524176 0.535968 0.548186 0.549526 0.584971 0.614348 0.632198 0.649403 0.657007 0.679108 0.709160 0.711974 0.738788 0.760415 0.796412 0.830027 0.836237 0.851406 0.871118 0.875252 0.894655 0.925369 0.946153 0.954126 0.975622 1.010985 1.029001 1.033416 1.040315 1.056312 1.084204 1.089065 1.108469 1.137855 1.142185 1.157588 1.171887 1.187763 1.201372 1.239201 1.251176 1.277923 1.287369 1.342341 1.401322 1.428556 1.505170 1.639539 1.673365 1.745190 22.354606 22.435971 22.500436 22.519552 22.581142 22.597959 22.628959 22.646335 22.659861 22.668637 22.692108 22.705464 41.489662 41.524353 41.553898 29.116096 29.117461 29.116882 15.956320 15.957987 15.954607 15.958463 15.957819 15.958446 15.958899 15.954844 15.957177 15.956889 15.957518 15.954915 2.473723 2.313736 2.830495 1.304964 1.581547 1.700162 1.468308 1.488304 1.440798 1.789064 1.593332 1.708375 1.364583 1.644805 1.268159 0.976949 1.361470 1.195961 1.377233 1.944215 1.237901 1.399175 1.423174 1.223603 1.523355 1.283853 1.222539 1.219561 1.496694 1.854674 1.554650 1.361499 1.414918 1.342618 1.402329 1.492249 2.273892 1.719393 2.400876 2.333457 1.278333 2.353412 1.356753 2.181134 2.238427 1.839244 1.185082 1.385118 1.214060 1.186670 1.256199 1.254044 1.131158 1.199350 1.324504 1.775705 1.315556 1.529874 1.368170 1.150840 1.357736 1.438277 1.294621 1.485803 1.387641 1.451954 1.340156 1.405372 1.467823 1.308591 1.507123 1.573921 1.572769 1.468519 1.445486 1.406752 1.749767 1.900566 1.473214 1.420546 1.605507 1.576444 1.809599 1.717700 1.463270 1.697288 1.913529 1.910171 1.914704 1.866346 1.930568 1.882408 2.041214 1.791823 2.279475 2.368757 2.275191 2.547071 1.848356 2.045419 1.980766 3.023083 2.032438 1.867660 1.953653 2.030336 1.876938 1.820819 1.889411 2.314660 2.460703 2.460174 2.288886 2.396472 2.491088 2.081152 2.665305 2.747839 2.826848 2.765695 2.768808 2.662662 2.863530 2.924549 2.899327 2.992090 2.939862 2.958937 2.936742 3.012418 2.550552 3.008287 2.732560 2.818181 2.986087 2.831189 2.820925 2.841391 2.864079 2.737822 2.726727 2.657265 2.754056 2.725391 2.766028 2.833635 2.920381 3.019371 3.003748 5.094900 5.264230 5.393508 57.416657 57.404369 57.391268 57.410093 57.414831 57.414875 57.395641 57.396015 57.382316 57.376072 57.388176 57.382961 105.850015 105.843699 105.841068 6.882384982001D+02 PT2502.700S 2017-09-10T13:22:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.252929 -0.231533 -0.194187 -0.217126 0.412184 -0.244195 -0.535904 -0.205852 -0.563821 -0.255478 -0.235220 -0.247599 -0.821244 0.155451 -0.517980 0.261402 0.263348 0.238319 0.259429 0.250487 0.263652 0.224427 0.254775 0.252034 0.253348 0.232892 0.228323 0.252057 0.239993 0.236834 0.244110 0.00000 -9.96250 -9.95483 -9.91535 -9.91422 -9.90977 -9.90001 -9.89952 -9.89761 -9.89681 -9.88836 -1.01364 -0.96638 -0.93485 -0.80734 -0.70397 -0.68930 -0.66800 -0.64506 -0.63119 -0.61731 -0.55438 -0.52238 -0.50662 -0.49204 -0.46917 -0.46791 -0.46142 -0.43621 -0.42623 -0.41317 -0.39979 -0.38838 -0.38157 -0.37566 -0.36524 -0.35080 -0.34540 -0.34326 -0.33583 -0.31385 -0.30999 -0.30980 -0.30555 -0.29444 -0.29164 -0.27798 -0.26285 -0.25621 -0.23449 -0.21682 -0.21122 -0.06529 -0.02933 0.02950 0.04548 0.07142 0.08359 0.09118 0.09521 0.10111 0.10713 0.11605 0.12006 0.12236 0.13132 0.14177 0.14690 0.14806 0.15051 0.16641 0.16697 0.17131 0.17762 0.18342 0.19514 0.19799 0.20333 0.21438 0.22020 0.22780 0.23316 0.23566 0.24553 0.25240 0.25887 0.27439 0.27891 0.28310 0.28888 0.29489 0.31219 0.31481 0.32331 0.33690 0.34887 0.35159 0.36196 0.36674 0.38764 0.39219 0.40078 0.40614 0.42002 0.43033 0.43550 0.44136 0.44976 0.46017 0.47344 0.49025 0.49472 0.51313 0.52418 0.53597 0.54819 0.54953 0.58497 0.61435 0.63220 0.64940 0.65701 0.67911 0.70916 0.71197 0.73879 0.76042 0.79641 0.83003 0.83624 0.85141 0.87112 0.87525 0.89466 0.92537 0.94615 0.95413 0.97562 1.01098 1.02900 1.03342 1.04031 1.05631 1.08420 1.08907 1.10847 1.13786 1.14218 1.15759 1.17189 1.18776 1.20137 1.23920 1.25118 1.27792 1.28737 1.34234 1.40132 1.42856 1.50517 1.63954 1.67336 1.74519 22.35461 22.43597 22.50044 22.51955 22.58114 22.59796 22.62896 22.64634 22.65986 22.66864 22.69211 22.70546 41.48966 41.52435 41.55390 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 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-0.06548 -0.14697 0.02239 0.01811 0.47225 0.12443 0.33404 -0.00032 -0.03032 -0.17400 -0.00786 -0.00406 0.00586 -0.00855 -0.00136 0.00723 -0.00346 -0.00092 0.00308 0.05971 0.00890 -0.01667 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 1.13275 0.85888 0.97751 0.98013 1.21945 0.96035 1.12295 0.40172 0.27742 0.35079 1.13243 0.85926 0.95392 0.89284 1.10761 1.06074 1.23931 0.32245 0.24587 0.45671 1.13254 0.85913 0.97830 0.85505 1.14614 1.20538 1.02231 0.31358 0.37860 0.33976 1.17437 0.81401 0.72281 0.61561 0.85299 0.88958 0.86150 0.00286 0.16142 0.04695 1.17452 0.81379 0.76433 0.48350 0.88323 0.80564 0.81201 -0.02217 0.02210 -0.07845 1.17439 0.81408 0.72615 0.61656 0.84237 0.84546 0.91122 0.04951 0.02249 0.25528 1.17432 0.81417 0.72241 0.65841 0.89602 0.87366 0.87553 0.19496 0.16990 0.14412 1.17438 0.81414 0.72791 0.59606 0.87122 0.84767 0.88251 0.13026 0.03003 0.13037 1.17438 0.81411 0.72870 0.65100 0.87197 0.92610 0.83614 0.11569 0.31008 0.10137 1.17433 0.81390 0.75382 0.62386 0.90205 0.78069 0.91414 0.09558 0.05463 0.15857 1.17447 0.81409 0.75365 0.52177 0.84840 0.83591 0.89047 0.19978 0.11820 0.07070 1.17448 0.81410 0.75484 0.51937 0.82312 0.85179 0.89595 0.15404 0.14930 0.09386 1.17418 0.81426 0.72321 0.72897 0.95467 0.91437 0.86836 0.24506 0.21053 0.15618 1.17463 0.81388 0.80547 0.25553 0.89626 0.78551 0.75898 0.06573 0.05577 0.14935 1.17437 0.81432 0.75194 0.67173 0.74541 0.92264 0.96142 0.08617 0.18332 0.18995 0.51574 0.24775 0.51917 0.22637 0.51608 0.24640 0.51652 0.23028 0.51843 0.24286 0.51422 0.23197 0.51599 0.26589 0.51083 0.23674 0.51359 0.24347 0.50331 0.21224 0.50854 0.27066 0.50867 0.26827 0.51355 0.24252 0.50985 0.24985 0.51293 0.25213 0.50926 0.24432 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 -0.281940 -0.271124 -0.230785 -0.142107 0.341491 -0.257509 -0.523500 -0.204544 -0.529547 -0.271562 -0.227423 -0.230858 -0.789791 0.238885 -0.501262 0.236514 0.254460 0.237517 0.253200 0.238714 0.253812 0.218114 0.252425 0.242937 0.284450 0.220799 0.223059 0.243926 0.240294 0.234936 0.246419 0.00000 -6.16056522e-01 -1.02369156e+00 -3.54536383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5659 -2.6020 -0.9011 3.1677 -85.6845 -89.9278 -87.1167 -14.4077 -0.3696 -3.3003 1.8919 -2.3514 0.4596 -14.4077 -0.3696 -3.3003 18.7481 -5.5161 18.7024 9.9038 -34.9846 20.4395 -1.8984 -1.1286 0.6150 4.9391 -2861.4108 -907.5495 -508.6947 -127.2373 68.7172 -2.0829 29.2475 29.6680 55.6948 -604.9185 -578.9749 -238.5210 26.2490 -2.0701 22.9921 0 -691.577952 7.61E-9 4.853E-5 1.4065472,-1.7482339,0.3416867,-10.7117758,-0.2747535,-2.4537026 C01 [X(C12H16O3)] -0.6160565 -1.0236916 -0.3545364 @ -0.000029555 0.000058512 -0.000112380 0.000001349 -0.000067676 0.000098208 -0.000085354 -0.000035395 0.000140147 0.000052099 0.000045176 -0.000105458 -0.000083568 0.000034263 0.000128776 0.000012646 -0.000026135 0.000031205 0.000086591 0.000008020 -0.000014494 0.000009893 0.000007766 -0.000007251 0.000036696 0.000003000 0.000042198 0.000090897 -0.000128604 -0.000005470 0.000030282 0.000042485 -0.000045445 -0.000030589 -0.000010353 0.000050651 -0.000023982 -0.000011919 0.000120351 0.000012967 0.000078349 -0.000149177 0.000045599 0.000048447 -0.000067257 -0.000016369 -0.000034745 -0.000011094 0.000004917 0.000000816 -0.000013367 -0.000013486 0.000001503 0.000009919 -0.000037018 -0.000010828 0.000002443 -0.000012583 -0.000018249 -0.000019613 -0.000019507 0.000016352 -0.000029444 -0.000034095 -0.000000652 -0.000022845 -0.000010767 0.000045522 0.000008270 -0.000022218 -0.000017024 -0.000002900 0.000004826 0.000006165 -0.000042521 0.000009881 0.000010562 -0.000027483 0.000024813 0.000031694 0.000000781 0.000003130 -0.000008951 -0.000021773 -0.000013386 -0.000013457 0.000018707 0.000013166 -0.000019000 0.000002282 -0.000007275 -0.000035643 0.000044036 192.12659999999994 AuxInfo=1/0/N:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000166246 EM64L-G09RevD.01 10-Sep-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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000166246-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 000166246 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| 0.000220 0.000074 0.082150 0.023327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.803553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.1396609248 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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692051 0.000000 3.035909 2.333738 0.000000 2.582702 4.741042 4.705955 0.000000 1.521780 3.679747 3.213375 1.531718 0.000000 3.955960 5.042228 5.388252 1.594604 2.623940 0.000000 3.030464 5.135685 5.540750 1.569311 2.659495 2.468464 0.000000 4.405807 5.628845 6.471634 2.469893 3.720825 2.278791 1.581752 0.000000 4.899676 6.248326 6.779189 2.404432 3.827444 1.560919 2.414953 1.561723 0.000000 1.501217 2.359044 2.479468 2.637773 1.517725 3.495919 3.128875 4.075816 4.629051 0.000000 4.221480 4.179553 5.162025 2.523981 3.079846 1.534260 2.889769 2.337879 2.377492 3.262771 0.000000 4.485923 4.611990 5.865909 2.918455 3.699668 2.337479 2.492617 1.533255 2.374727 3.649532 1.365797 0.000000 2.551422 4.278526 3.127981 2.576608 1.520461 3.263319 4.008352 4.939554 4.639588 2.637575 3.934470 4.873621 0.000000 2.562707 1.402428 1.251059 3.980057 2.647921 4.590911 4.614857 5.425299 5.892071 1.501251 4.155494 4.725393 3.099109 0.000000 4.949163 1.483017 2.735675 6.123352 4.963328 6.328740 6.611029 7.059683 7.605510 3.737277 5.428220 5.948963 5.263400 2.438752 0.000000 3.027363 5.682778 5.289260 1.108835 2.121680 2.191948 2.194016 3.137901 2.717776 3.485217 3.469088 3.881849 2.682574 4.761372 7.016992 0.000000 4.475328 5.457209 5.528492 2.275753 2.995491 1.100492 3.464121 3.335086 2.283710 4.045864 2.251011 3.316717 3.094926 4.922848 6.602529 2.521019 0.000000 3.489790 6.106780 6.292104 2.212383 3.338710 3.231088 1.104069 2.224979 2.851589 3.970143 3.910051 3.465973 4.556729 5.470058 7.578774 2.317356 4.111769 0.000000 2.642254 4.558435 5.125854 2.243277 2.747006 3.241835 1.102000 2.247421 3.391032 2.681222 3.251237 2.706562 4.246210 4.130427 6.036018 2.998326 4.245267 1.773240 0.000000 5.214499 6.457994 7.420643 3.459359 4.716753 3.335737 2.267079 1.100417 2.286584 4.973235 3.317519 2.248501 5.984797 6.337586 7.889502 3.997508 4.350540 2.534679 2.755180 0.000000 5.902560 6.820529 7.534448 3.425889 4.754185 2.230929 3.432069 2.234488 1.102808 5.467360 2.681708 2.678364 5.459159 6.621085 8.104795 3.746853 2.684635 3.879058 4.327211 2.692699 0.000000 5.121034 7.022222 7.275852 2.628518 4.138851 2.243257 2.657375 2.243310 1.106030 5.159668 3.389088 3.386698 4.831877 6.492038 8.401934 2.484422 2.723323 2.666188 3.747266 2.725445 1.810163 0.000000 2.200429 2.421840 3.351730 2.812977 2.248340 3.491718 2.790712 3.512162 4.373439 1.094984 2.926243 2.947226 3.574734 2.180254 3.900824 3.816819 4.262300 3.731011 2.136964 4.292196 5.145033 5.025722 0.000000 4.546811 3.659767 4.791496 3.281072 3.397450 2.341371 3.838783 3.406715 3.401720 3.340581 1.093341 2.206566 4.008779 3.836318 4.721227 4.223361 2.686394 4.894503 4.033057 4.347763 3.565571 4.394609 3.110416 0.000000 2.676965 4.016213 2.345831 3.522228 2.174030 4.261988 4.816232 5.828365 5.671169 2.762569 4.707468 5.628213 1.100752 2.724762 4.781231 3.687250 4.111621 5.375626 4.849971 6.860221 6.484662 5.903898 3.831046 4.609113 0.000000 3.476372 4.421795 3.567163 2.880964 2.172317 2.984060 4.395907 5.001237 4.472772 3.170479 3.603244 4.760053 1.105616 3.477231 5.307259 3.063195 2.520827 5.052502 4.756666 6.090878 5.112851 4.776867 3.972937 3.512050 1.793875 0.000000 2.987435 5.336422 4.038971 2.795015 2.159583 3.613458 4.224879 5.248164 4.783867 3.495849 4.608472 5.472591 1.105111 4.104181 6.333607 2.438626 3.352304 4.523569 4.615413 6.235833 5.649333 4.721202 4.386685 4.848436 1.792795 1.787228 0.000000 5.022013 4.571753 6.186312 3.872875 4.453116 3.407548 3.244476 2.338421 3.397589 4.054397 2.207920 1.093703 5.690190 4.970398 5.829545 4.880283 4.348526 4.183607 3.142670 2.678973 3.560068 4.390515 3.150811 2.691564 6.325104 5.604048 6.377988 0.000000 5.282673 2.133913 2.722254 6.264720 5.066872 6.336596 6.982712 7.397349 7.726314 4.093259 5.538309 6.281654 5.062254 2.730412 1.103232 7.084422 6.425296 7.959132 6.554133 8.310657 8.176937 8.506373 4.441901 4.718373 4.526935 4.944879 6.130942 6.292486 0.000000 5.727413 2.058819 3.801244 6.694455 5.697009 6.746012 7.026764 7.280879 7.915400 4.415736 5.642839 6.032763 6.131693 3.319099 1.098705 7.666273 7.083366 8.037885 6.420164 8.028997 8.310331 8.798315 4.331565 4.884012 5.758503 6.093942 7.220071 5.730978 1.817105 0.000000 5.074327 2.130897 2.715008 6.653735 5.375954 7.072417 7.098521 7.725874 8.342259 4.101347 6.282405 6.733330 5.647812 2.728594 1.102868 7.484444 7.369670 7.985840 6.428907 8.528504 8.930981 9.067142 4.350503 5.670273 5.008984 5.861071 6.653396 6.613523 1.796587 1.817298 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:13,15,12,11,9,7,8,6,4,10,14,5,3,2,1/CRV:3.3,4.3,11.3,13.1/rA:31OOO1CCCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s7;s6s8;s1s5;s6;s8s11;s5;s2s3s10;s2;s4;s6;s7;s7;s8;s9;s9;s10;s11;s13;s13;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0874541 0.3994710 0.3480198 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= 7022 LenP2D= 23769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.64D-03 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.287398091818 -691.229251612674 0.058146479144 -691.453206379012 -0.223954766338 -691.334131721694 0.119074657318 -691.550399455649 -0.216267733955 -691.576562327173 -0.026162871524 -691.577366084886 -0.000803757713 -691.577610895731 -0.000244810846 -691.577631642214 -0.000020746483 -691.577633419178 -0.000001776964 -691.577884749922 -0.000251330744 -691.577884783652 -0.000000033731 -691.577884908465 -0.000000124813 -691.577885019002 -0.000000110536 -691.577885046714 -0.000000027712 -691.577885048537 -0.000000001824 -691.577885048622 -0.000000000085 -691.577885048598 0.000000000025 -691.577885048631 -0.000000000033 -691.577885049 19 6.882387333231e+02 -3.688198733069e+03 1.271242453773e+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=141742797. 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= 1.63D+02 5.45D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 5.25D+01 2.51D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.16D-01 6.35D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.29D-04 1.47D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.08D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 2.03D-12 1.47D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 8.32D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.337 7.150 128.355 5.363 -4.908 109.684 220.092 4.076 238.876 16.742 -14.400 209.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.200S 2017-09-10T13:30:13.000+02:00 -18.81373 -18.77544 -18.76636 -10.03351 -9.97084 -9.96250 -9.95483 -9.91535 -9.91421 -9.90977 -9.90000 -9.89951 -9.89760 -9.89682 -9.88836 -1.01364 -0.96638 -0.93485 -0.80733 -0.70396 -0.68930 -0.66800 -0.64506 -0.63119 -0.61731 -0.55438 -0.52238 -0.50662 -0.49204 -0.46916 -0.46790 -0.46142 -0.43621 -0.42624 -0.41317 -0.39978 -0.38838 -0.38157 -0.37566 -0.36524 -0.35080 -0.34541 -0.34326 -0.33584 -0.31385 -0.30999 -0.30980 -0.30555 -0.29445 -0.29164 -0.27799 -0.26285 -0.25621 -0.23449 -0.21682 -0.21123 -0.06529 -0.02932 0.02950 0.04549 0.07143 0.08359 0.09117 0.09521 0.10110 0.10712 0.11605 0.12006 0.12235 0.13133 0.14177 0.14690 0.14805 0.15051 0.16642 0.16697 0.17131 0.17763 0.18342 0.19514 0.19799 0.20334 0.21439 0.22021 0.22779 0.23316 0.23567 0.24553 0.25241 0.25887 0.27440 0.27892 0.28310 0.28889 0.29488 0.31218 0.31481 0.32332 0.33689 0.34888 0.35159 0.36196 0.36674 0.38764 0.39222 0.40079 0.40615 0.42003 0.43035 0.43550 0.44136 0.44977 0.46017 0.47341 0.49026 0.49477 0.51315 0.52418 0.53598 0.54819 0.54953 0.58497 0.61437 0.63221 0.64941 0.65702 0.67910 0.70916 0.71198 0.73879 0.76040 0.79641 0.83004 0.83626 0.85140 0.87113 0.87527 0.89465 0.92537 0.94615 0.95412 0.97561 1.01100 1.02900 1.03341 1.04031 1.05632 1.08420 1.08908 1.10847 1.13786 1.14219 1.15759 1.17189 1.18776 1.20138 1.23921 1.25118 1.27792 1.28737 1.34236 1.40134 1.42858 1.50518 1.63954 1.67338 1.74520 22.35461 22.43598 22.50044 22.51955 22.58115 22.59796 22.62896 22.64634 22.65986 22.66864 22.69211 22.70547 41.48966 41.52435 41.55390 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 -0.281989 -0.271115 -0.230810 -0.141949 0.341446 -0.257483 -0.523841 -0.204497 -0.529512 -0.271233 -0.227470 -0.230789 -0.789792 0.238799 -0.501234 0.236479 0.254449 0.237602 0.253260 0.238735 0.253757 0.218113 0.252366 0.242931 0.284410 0.220781 0.223046 0.243910 0.240285 0.234927 0.246417 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 -0.281989 -0.271115 -0.230810 0.094530 0.341446 -0.003034 -0.032979 0.034239 -0.057643 -0.018867 0.015461 0.013120 -0.061556 0.238799 0.220396 0.00000 -5.25214671e-01 9.40555061e-01 6.26577141e-01 1.47336708e+02 7.14969159e+00 1.28354837e+02 5.36295267e+00 -4.90755659e+00 1.09684399e+02 -10.8915 -0.0010 -0.0004 0.0003 5.3977 10.9123 29.5383 53.8136 62.0488 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 29.1292 53.7763 62.0042 78.5834 102.3817 139.9660 158.5234 173.1968 221.2843 251.1496 272.3281 328.3144 338.2791 369.9401 406.3737 432.5650 478.0292 481.8298 517.1429 642.5427 668.8969 683.5778 705.1506 733.6198 755.9291 770.0542 806.3544 823.9429 829.6718 867.4885 899.3389 907.8937 926.2217 936.3609 946.5654 954.9590 963.0518 983.7002 1003.6338 1020.8839 1048.1364 1062.5923 1069.5154 1087.3170 1109.2630 1113.3367 1126.5290 1136.5622 1147.8663 1152.3448 1180.3250 1221.8165 1224.5245 1258.2575 1261.6778 1266.5825 1287.0709 1298.1217 1328.4176 1356.2958 1387.6653 1395.0953 1422.8785 1451.3423 1463.4805 1466.7752 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