Gaussian 09 GINC-KIMIK2021 CBGUSER 000219179 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23354.inp" -scrdir="/scratch/" chk=000219179.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219179 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 2 9 10 6 6 7 8 11 16 9 12 10 14 13 15 17 21 22 18 23 16 24 19 25 20 26 18 27 28 29 30 20 31 32 1.4832 1.7746 1.7716 1.2231 1.2203 1.407 1.4333 1.4964 1.4654 1.4098 1.4256 1.4004 1.4139 1.3887 1.397 1.5243 1.1169 1.117 1.3819 1.0912 1.4046 1.1032 1.3928 1.0905 1.3951 1.0965 1.4123 1.0983 1.0982 1.0972 1.0975 1.4011 1.0913 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 7 7 8 3 3 4 5 5 9 5 5 10 1 1 7 1 1 8 5 5 5 17 17 21 7 7 18 9 9 16 8 8 19 10 10 20 6 6 13 11 11 11 27 27 28 12 12 16 14 14 20 15 15 19 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 8 11 11 4 16 16 9 12 12 10 14 14 7 13 13 8 15 15 17 21 22 21 22 22 18 23 23 16 24 24 19 25 25 20 26 26 13 18 18 27 28 29 28 29 29 16 30 30 20 31 31 19 32 32 108.4295 108.5269 98.0837 122.035 119.1825 118.7819 124.5351 117.5127 117.9515 121.4865 119.9767 118.5265 121.1809 119.7993 118.9916 121.2658 117.2243 121.1995 121.7548 117.3909 120.6841 110.7245 109.4677 109.4855 110.665 110.539 105.8373 120.3606 120.0141 119.6072 119.4055 120.9419 119.6526 119.8541 120.4426 119.6951 120.177 119.7011 120.1201 120.2409 119.4726 120.286 111.9017 112.0155 111.0819 106.932 107.3206 107.3171 120.0527 120.8978 119.0479 120.7684 119.5091 119.7198 119.4494 120.317 120.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 10 2 2 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 12 12 5 5 9 9 5 5 14 14 5 5 10 10 1 1 7 7 1 1 8 8 5 5 5 21 21 21 22 22 22 7 7 23 23 9 9 24 24 8 8 25 25 10 10 26 26 6 6 13 13 14 14 31 31 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 16 16 16 16 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 7 13 7 13 8 15 8 15 9 12 9 12 10 14 10 14 17 21 22 17 21 22 13 18 13 18 1 13 1 13 18 23 18 23 1 15 1 15 19 25 19 25 16 24 16 24 20 26 20 26 27 28 29 27 28 29 27 28 29 16 30 16 30 6 18 6 18 20 31 20 31 19 32 19 32 12 30 12 30 15 32 15 32 147.3171 -39.0078 34.635 -151.6898 -145.8521 38.8611 -33.2481 151.4651 -20.3005 158.5108 159.402 -21.7866 21.8582 -156.1921 -157.8455 24.1042 -85.8266 36.4455 152.0474 93.8856 -143.8422 -28.2403 178.9081 -1.3446 -1.3769 178.3704 -12.8393 173.7369 168.3326 -5.0911 -175.386 3.0594 3.4602 -178.0943 10.0857 -174.7807 -171.8486 3.285 176.364 -2.5901 -1.7289 179.3169 -170.0672 9.8173 3.6124 -176.5031 172.6286 -7.861 -2.7114 176.7989 -59.4205 60.655 -179.3464 179.0095 -60.9151 59.0835 62.0871 -177.8375 -57.8389 -0.4221 179.1074 -178.8739 0.6557 179.2955 -0.4497 -0.5905 179.6642 -0.3994 -179.7968 178.5626 -0.8348 0.5392 -179.7313 -178.9691 0.7604 179.1286 -0.4096 -1.1242 179.3376 1.0061 -178.7236 -179.5977 0.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9720 LenP2D= 31437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00444 0.00822 0.01112 0.01405 0.01585 0.01640 0.01655 0.01779 0.01932 0.01982 0.02008 0.02069 0.02081 0.02089 0.02109 0.02124 0.02139 0.02141 0.02146 0.02167 0.02277 0.02587 0.04405 0.05461 0.05476 0.05759 0.08608 0.09275 0.09615 0.10284 0.13088 0.15298 0.15775 0.15936 0.15992 0.15997 0.15999 0.16001 0.16027 0.16049 0.16062 0.19643 0.21672 0.22028 0.22245 0.22495 0.22708 0.23245 0.23800 0.24078 0.24589 0.24900 0.24999 0.25047 0.26321 0.26862 0.29050 0.30492 0.31890 0.32372 0.32904 0.33373 0.33893 0.33963 0.33979 0.34056 0.34143 0.34664 0.34744 0.34838 0.35048 0.35603 0.38050 0.39379 0.40269 0.40941 0.41809 0.43114 0.43458 0.44151 0.44782 0.45746 0.45932 0.46122 0.47084 0.48206 0.57808 0.91082 0.94704 RFO step: Lambda=-6.89184602D-07. 1 2 3 0.00189238 0.00000154 0.00000000 0.00000730 0.00000723 0.00000723 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.15218 3.58195 3.57617 2.44764 2.44207 2.67535 2.71548 2.81174 2.78556 2.69129 2.69886 2.67607 2.68835 2.63565 2.64768 2.91373 2.09724 2.08116 2.65039 2.06567 2.66939 2.07060 2.66734 2.06751 2.67052 2.07173 2.67268 2.08544 2.08375 2.08795 2.06577 2.67244 2.06993 2.06768 1.87996 1.87501 1.59832 2.07292 2.08742 2.08639 2.16527 2.05709 2.06082 2.10758 2.13329 2.04069 2.10925 2.12945 2.04166 2.07071 2.05259 2.15596 2.07509 2.05367 2.15316 1.96428 1.93558 1.86719 1.93537 1.88968 1.86721 2.10792 2.09704 2.07731 2.05252 2.11102 2.11962 2.10106 2.10099 2.08013 2.07440 2.07591 2.13285 2.08523 2.08235 2.11551 1.92685 1.96415 1.91114 1.88631 1.88992 1.88352 2.09169 2.11585 2.07524 2.11450 2.07630 2.09189 2.08042 2.09961 2.10315 2.69055 -0.54273 0.79047 -2.44281 -2.66426 0.52959 -0.75963 2.43422 -0.62861 2.44986 2.80092 -0.40379 0.66341 -2.39510 -2.76595 0.45872 -1.07084 1.10861 3.13895 2.36093 -1.74280 0.28753 -3.11624 0.01095 0.02662 -3.12938 -0.22745 3.01163 2.97402 -0.07008 -3.04478 0.05048 0.03598 3.13124 0.17078 -3.02624 -3.04986 0.03631 3.06606 -0.02693 0.00450 -3.08849 -2.99527 0.13917 0.04978 -3.09896 3.04242 -0.10535 -0.04439 3.09102 -1.03419 1.07502 -3.11341 3.06942 -1.10455 0.99020 1.02599 3.13520 -1.05322 0.01481 3.12571 -3.08097 0.02993 3.13223 0.00532 -0.00218 -3.12909 -0.03639 3.13925 3.05718 -0.05037 0.01097 -3.12877 -3.12423 0.01921 3.11949 0.00788 -0.03676 3.13481 0.02844 -3.11501 3.13569 -0.00776 -0.00048 0.00016 0.00019 -0.00002 -0.00002 0.00015 -0.00001 -0.00006 -0.00002 -0.00008 -0.00003 -0.00003 -0.00006 -0.00004 -0.00009 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00007 -0.00008 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00003 -0.00001 0.00004 -0.00008 0.00003 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00036 0.00063 0.00068 0.00001 0.00000 0.00033 0.00004 0.00001 -0.00026 -0.00025 -0.00018 -0.00014 -0.00016 -0.00013 -0.00025 0.00020 0.00001 0.00007 0.00008 -0.00003 0.00005 0.00000 0.00008 0.00001 0.00008 0.00002 -0.00003 -0.00006 0.00002 -0.00005 -0.00003 -0.00015 -0.00002 -0.00005 -0.00030 -0.00005 -0.00008 -0.00007 0.00009 0.00021 -0.00004 0.00005 0.00000 -0.00009 0.00004 0.00004 0.00003 0.00001 -0.00006 -0.00022 0.00006 0.00018 -0.00039 0.00016 0.00024 -0.00034 0.00023 0.00037 -0.00057 0.00028 0.00009 -0.00005 -0.00002 0.00007 -0.00020 0.00006 0.00014 -0.00006 0.00011 -0.00005 -0.00018 0.00005 0.00013 -0.00002 -0.00008 0.00010 0.00021 -0.00057 0.00037 0.00007 -0.00006 -0.00002 -0.00006 -0.00005 0.00011 0.00004 -0.00012 0.00009 0.00002 0.00001 -0.00003 0.00013 0.00047 0.00025 0.00059 -0.00031 -0.00045 -0.00067 -0.00080 -0.00081 -0.00085 -0.00234 -0.00238 0.00032 0.00058 0.00183 0.00209 -0.00110 -0.00193 -0.00149 -0.00258 -0.00341 -0.00296 -0.00004 0.00009 -0.00016 -0.00004 0.00042 0.00007 0.00046 0.00011 -0.00002 -0.00008 -0.00006 -0.00012 0.00047 0.00061 0.00023 0.00036 -0.00063 -0.00056 -0.00039 -0.00031 -0.00030 -0.00030 0.00003 0.00002 0.00000 0.00000 -0.00012 -0.00012 0.00059 0.00044 0.00030 0.00097 0.00082 0.00068 0.00103 0.00087 0.00073 -0.00014 -0.00005 -0.00008 0.00001 -0.00011 -0.00023 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-0.00026 -0.00014 -0.00065 -0.00053 0.00015 0.00027 0.00002 0.00014 0.00037 0.00025 0.00051 0.00038 3.15110 3.58282 3.57718 2.44760 2.44204 2.67582 2.71554 2.81139 2.78556 2.69100 2.69868 2.67603 2.68817 2.63554 2.64742 2.91384 2.09728 2.08118 2.65051 2.06569 2.66948 2.07059 2.66750 2.06755 2.67065 2.07174 2.67269 2.08540 2.08379 2.08789 2.06574 2.67234 2.06991 2.06767 1.87969 1.87522 1.59811 2.07273 2.08762 2.08646 2.16509 2.05721 2.06088 2.10732 2.13344 2.04081 2.10920 2.12955 2.04164 2.07046 2.05269 2.15616 2.07450 2.05395 2.15346 1.96386 1.93584 1.86721 1.93499 1.89025 1.86721 2.10776 2.09711 2.07741 2.05228 2.11115 2.11974 2.10089 2.10118 2.08013 2.07414 2.07610 2.13293 2.08518 2.08233 2.11559 1.92704 1.96362 1.91129 1.88639 1.88998 1.88359 2.09169 2.11579 2.07530 2.11461 2.07613 2.09196 2.08046 2.09957 2.10316 2.69115 -0.54163 0.79096 -2.44181 -2.66500 0.52902 -0.76070 2.43332 -0.63036 2.44840 2.79888 -0.40556 0.66442 -2.39435 -2.76462 0.45980 -1.07245 1.10639 3.13688 2.35906 -1.74529 0.28520 -3.11650 0.01056 0.02678 -3.12934 -0.22666 3.01189 2.97455 -0.07009 -3.04514 0.05031 0.03588 3.13132 0.17130 -3.02589 -3.04908 0.03691 3.06584 -0.02764 0.00403 -3.08945 -2.99567 0.13868 0.04989 -3.09895 3.04198 -0.10541 -0.04463 3.09116 -1.03298 1.07610 -3.11248 3.07090 -1.10320 0.99141 1.02735 3.13643 -1.05215 0.01491 3.12569 -3.08105 0.02973 3.13198 0.00521 -0.00233 -3.12911 -0.03638 3.13911 3.05768 -0.05002 0.01071 -3.12890 -3.12488 0.01869 3.11965 0.00815 -0.03674 3.13495 0.02881 -3.11476 3.13620 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000049 0.008415 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.346512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 2 9 10 6 6 7 8 11 16 9 12 10 14 13 15 17 21 22 18 23 16 24 19 25 20 26 18 27 28 29 30 20 31 32 1.6681 1.8955 1.8924 1.2952 1.2923 1.4157 1.437 1.4879 1.4741 1.4242 1.4282 1.4161 1.4226 1.3947 1.4011 1.5419 1.1098 1.1013 1.4025 1.0931 1.4126 1.0957 1.4115 1.0941 1.4132 1.0963 1.4143 1.1036 1.1027 1.1049 1.0932 1.4142 1.0954 1.0942 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 7 7 8 3 3 4 5 5 9 5 5 10 1 1 7 1 1 8 5 5 5 17 17 21 7 7 18 9 9 16 8 8 19 10 10 20 6 6 13 11 11 11 27 27 28 12 12 16 14 14 20 15 15 19 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 8 11 11 4 16 16 9 12 12 10 14 14 7 13 13 8 15 15 17 21 22 21 22 22 18 23 23 16 24 24 19 25 25 20 26 26 13 18 18 27 28 29 28 29 29 16 30 30 20 31 31 19 32 32 107.7137 107.4304 91.5768 118.7697 119.6003 119.5414 124.0611 117.8626 118.0763 120.7555 122.2286 116.9229 120.8512 122.0087 116.9785 118.6428 117.605 123.5273 118.894 117.6664 123.3669 112.5452 110.9003 106.982 110.8884 108.2708 106.983 120.7751 120.1518 119.0209 117.6005 120.9527 121.4454 120.3819 120.3778 119.1827 118.8546 118.9411 122.2034 119.4751 119.3098 121.2098 110.4005 112.5375 109.5 108.0775 108.2845 107.9179 119.845 121.2295 118.9027 121.1521 118.963 119.8563 119.1992 120.2989 120.5018 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 2 2 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 12 12 5 5 9 9 5 5 14 14 5 5 10 10 1 1 7 7 1 1 8 8 5 5 5 21 21 21 22 22 22 7 7 23 23 9 9 24 24 8 8 25 25 10 10 26 26 6 6 13 13 14 14 31 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 16 16 16 16 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 7 13 7 13 8 15 8 15 9 12 9 12 10 14 10 14 17 21 22 17 21 22 13 18 13 18 1 13 1 13 18 23 18 23 1 15 1 15 19 25 19 25 16 24 16 24 20 26 20 26 27 28 29 27 28 29 27 28 29 16 30 16 30 6 18 6 18 20 31 20 31 19 32 19 32 12 30 12 30 15 32 15 154.1572 -31.0962 45.2906 -139.9629 -152.6508 30.3433 -43.5235 139.4705 -36.0169 140.3667 160.481 -23.1353 38.0106 -137.2292 -158.4774 26.2828 -61.3549 63.5189 179.8484 135.2711 -99.8552 16.4743 -178.5474 0.6274 1.5252 -179.3 -13.0317 172.5539 170.3991 -4.0153 -174.4531 2.8923 2.0615 179.407 9.7847 -173.3905 -174.7442 2.0806 175.6725 -1.5428 0.2578 -176.9575 -171.6164 7.9741 2.852 -177.5575 174.3175 -6.0362 -2.5436 177.1026 -59.255 61.5941 -178.3852 175.8647 -63.2863 56.7344 58.785 179.634 -60.3453 0.8488 179.0902 -176.5263 1.7151 179.4634 0.3048 -0.1249 -179.2836 -2.0848 179.8656 175.1636 -2.886 0.6286 -179.2652 -179.0055 1.1007 178.7339 0.4516 -2.1061 179.6116 1.6297 -178.4767 179.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483159 0.000000 6.267452 6.470821 0.000000 5.241331 5.052169 2.162740 0.000000 3.096840 4.351515 6.329266 6.351500 0.000000 5.183787 5.293153 1.223091 1.220323 5.679182 0.000000 2.781005 3.890818 4.955181 4.970202 1.407023 4.274975 0.000000 2.776871 3.879051 7.338756 7.022816 1.433330 6.541192 2.484681 0.000000 1.774644 2.648266 4.713355 4.134884 2.457522 3.755876 1.409819 2.934770 0.000000 1.771553 2.647250 7.341899 6.615128 2.468641 6.374095 2.939896 1.400441 2.678048 0.000000 4.501111 5.822771 6.993481 7.382939 1.496390 6.551725 2.504418 2.521702 3.787724 3.788700 0.000000 4.081854 5.063197 4.110036 4.723820 2.452851 3.753961 1.425598 3.753114 2.437123 4.351075 2.890001 0.000000 2.707895 3.015296 3.574461 2.748259 3.726538 2.488661 2.438125 4.296640 1.388700 3.935158 4.931868 2.812840 0.000000 4.073737 5.038444 8.578344 8.364053 2.463258 7.843226 3.730069 1.413857 4.326147 2.424785 2.906378 4.823341 5.666061 0.000000 2.714221 3.020900 8.531909 7.619891 3.746281 7.512399 4.311175 2.430929 3.943406 1.396962 4.938254 5.704905 5.070104 2.799682 0.000000 4.018047 4.409484 2.301998 2.304979 4.214665 1.465385 2.809746 5.111054 2.411789 5.052800 5.123852 2.420524 1.404583 6.411362 6.271368 0.000000 4.855971 6.310746 7.493145 7.847352 2.485353 7.053424 3.270341 3.359169 4.358310 4.409010 1.524292 3.623270 5.462666 3.785062 5.545852 5.675265 0.000000 4.560594 5.266852 2.729219 3.576108 3.714404 2.485633 2.435865 4.888993 2.798689 5.218561 4.267307 1.381897 2.442991 6.053066 6.536887 1.412287 4.873671 0.000000 4.550347 5.236584 9.617179 9.177831 3.735602 8.792635 4.879357 2.428874 5.198788 2.786246 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0.92397 0.81054 -0.05359 -0.25750 0.11750 1.17434 0.81394 0.76251 0.28854 0.86707 0.88682 0.83489 -0.11538 -0.13809 0.11776 1.17421 0.81376 0.73714 0.60769 0.91877 0.90192 0.84990 0.11730 0.03391 0.19167 1.17422 0.81377 0.74126 0.58838 0.89677 0.92447 0.84813 0.06974 0.10264 0.18026 1.17432 0.81422 0.73197 0.65236 0.96000 0.75157 0.91607 0.17568 0.07206 0.10343 1.17429 0.81405 0.74800 0.52874 0.91227 0.93149 0.80496 0.00472 0.13301 0.23715 1.17433 0.81395 0.75040 0.59381 0.90551 0.96385 0.76103 0.09746 0.18209 0.19865 1.17430 0.81406 0.75030 0.51912 0.89886 0.94014 0.80554 0.04251 0.16003 0.22885 1.17436 0.81403 0.75501 0.53647 0.89573 0.95267 0.77912 -0.04007 0.17579 0.20842 1.17431 0.81398 0.76355 0.35079 0.80270 0.92534 0.87416 -0.06024 -0.22962 0.18387 1.17421 0.81437 0.72730 0.66862 0.93762 0.92574 0.86393 0.23031 0.21018 0.10979 1.17437 0.81399 0.75386 0.57925 0.95082 0.91402 0.75759 0.16412 0.12650 0.20236 1.17439 0.81409 0.75700 0.53210 0.92633 0.91637 0.77500 0.13316 -0.00057 0.21856 1.17437 0.81415 0.75463 0.51975 0.91837 0.92100 0.78770 0.09526 0.05184 0.20322 0.51364 0.26882 0.51297 0.27265 0.51682 0.25500 0.49622 0.17771 0.51876 0.25771 0.50835 0.21055 0.51076 0.25053 0.51130 0.24996 0.51131 0.25931 0.50520 0.20756 0.51684 0.24446 0.51693 0.23643 7.5186 -7.2986 0.1050 10.4790 -137.7244 -122.7200 -123.9417 5.4625 -4.7825 -0.0089 -9.5957 5.4087 4.1870 5.4625 -4.7825 -0.0089 229.3849 -93.0121 -18.9662 26.2880 -23.3237 -9.0187 -13.5399 -5.9294 -17.7998 1.9986 -6366.7663 -2112.3079 -451.6436 252.0329 -301.8044 89.8663 -59.6938 -62.0446 -44.8623 -1252.7383 -1032.8949 -422.0895 -4.1924 -14.8990 0.0301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.668060 0.000000 6.461097 6.665066 0.000000 5.377882 5.094753 2.285291 0.000000 3.106060 4.580442 6.430079 6.431490 0.000000 5.309707 5.400695 1.295233 1.292286 5.721973 0.000000 2.865154 4.145277 5.042101 5.055573 1.415734 4.311117 0.000000 2.859455 4.127837 7.319918 6.991176 1.436971 6.472260 2.455084 0.000000 1.895485 2.880850 4.774854 4.171699 2.468739 3.754680 1.424167 2.937921 0.000000 1.892430 2.873128 7.358847 6.589354 2.481396 6.329949 2.955014 1.416116 2.715063 0.000000 4.498282 6.038645 7.124708 7.503081 1.487909 6.629627 2.509812 2.527278 3.800623 3.804354 0.000000 4.176493 5.295894 4.175367 4.810625 2.490092 3.780152 1.428175 3.690682 2.431019 4.333075 2.956410 0.000000 2.826330 3.160253 3.651907 2.778944 3.762286 2.493457 2.483493 4.270355 1.394724 3.926109 4.984692 2.844620 0.000000 4.170359 5.264343 8.418372 8.209308 2.501164 7.649222 3.666583 1.422613 4.292002 2.420139 2.980633 4.684772 5.566104 0.000000 2.829600 3.149870 8.403150 7.432865 3.782394 7.325549 4.294856 2.480114 3.929245 1.401094 4.995186 5.623372 4.962146 2.834121 0.000000 4.137537 4.563231 2.373826 2.374009 4.248886 1.474056 2.837182 5.044903 2.401294 5.015290 5.187659 2.437562 1.412581 6.241139 6.117563 0.000000 4.972023 6.598591 7.185013 7.678612 2.520018 6.774380 3.095466 3.727069 4.269658 4.777009 1.541879 3.295276 5.319183 4.380891 6.063778 5.411202 0.000000 4.677419 5.466974 2.773175 3.651265 3.764817 2.492849 2.461008 4.824605 2.791760 5.191009 4.354702 1.402525 2.462957 5.884440 6.408809 1.414323 4.539143 0.000000 4.667695 5.426139 9.373809 8.928656 3.784937 8.518654 4.817467 2.459125 5.156260 2.779282 4.383380 5.910706 6.357794 1.411495 2.438637 7.179383 5.740638 7.002034 0.000000 4.152334 4.546676 9.371479 8.587722 4.296662 8.380871 5.081283 2.862969 5.021490 2.423050 5.231408 6.314477 6.111959 2.461200 1.413176 7.133078 6.474817 7.235039 1.414195 0.000000 5.241243 6.669480 6.942103 7.590736 2.150285 6.606597 2.850363 3.130766 4.248469 4.459578 1.109809 2.845706 5.272334 3.343475 5.584839 5.231357 2.197570 4.201898 4.732645 5.699827 0.000000 4.878587 6.413824 8.180927 8.446288 2.093784 7.633733 3.392962 2.547067 4.546469 3.875641 1.101301 4.015268 5.830201 2.556362 4.870841 6.174091 2.157539 5.414042 3.872037 4.868816 1.777228 0.000000 5.050282 6.272960 4.813614 5.767587 2.744401 4.646832 2.191543 4.025824 3.432416 4.942665 2.641341 1.093103 3.937059 4.774300 6.215840 3.422201 2.948548 2.156259 6.092003 6.717494 2.208613 3.702306 0.000000 2.936747 2.702797 4.016178 2.477335 4.636470 2.731822 3.472195 4.926196 2.172065 4.286074 5.944073 3.940307 1.095715 6.220433 5.114175 2.193375 6.269847 3.461337 6.836912 6.371293 6.298328 6.718416 5.032673 0.000000 5.047714 6.239354 8.663140 8.729111 2.751445 8.032075 3.984543 2.189756 4.891189 3.423179 2.678816 4.745127 6.140867 1.094080 3.926492 6.614737 4.133249 6.030687 2.166865 3.441644 2.798865 2.104781 4.581193 6.913499 0.000000 2.903320 2.660126 8.596174 7.350856 4.634414 7.435135 4.928974 3.454318 4.263804 2.156749 5.936087 6.257006 5.091553 3.929408 1.096311 6.361645 6.896784 6.871262 3.449107 2.202333 6.553986 5.879155 6.968406 5.005657 5.021426 0.000000 4.648186 6.310493 7.670415 7.898846 2.782127 7.128066 3.428855 3.771571 4.334985 4.614210 2.186670 3.942999 5.450629 4.523619 5.863761 5.764515 1.103569 5.114383 5.770414 6.361822 3.110832 2.490694 3.836276 6.281913 4.459023 6.619523 0.000000 5.001161 6.548637 6.283272 6.926900 2.832018 5.965805 2.870031 4.213800 3.988752 5.126315 2.212826 2.711072 4.807173 5.060493 6.491698 4.694692 1.102671 3.765064 6.432568 7.059034 2.594915 3.097766 2.410490 5.787840 4.886501 7.239744 1.785763 0.000000 6.053393 7.686153 7.948672 8.633967 3.462776 7.661480 4.110635 4.575875 5.346845 5.730326 2.176129 4.119248 6.364217 4.981402 6.954486 6.341930 1.104893 5.338595 6.332596 7.215402 2.508910 2.487970 3.533418 7.339684 4.522116 7.841381 1.789901 1.785027 0.000000 5.768676 6.518385 2.420261 3.967591 4.663535 2.684441 3.458818 5.781659 3.884540 6.241160 5.022854 2.179881 3.441142 6.742829 7.446370 2.165598 5.101303 1.093158 7.893631 8.208851 4.692301 6.102944 2.499835 4.349996 6.767218 7.928369 5.789312 4.234760 5.746429 0.000000 5.762561 6.485733 10.263128 9.911871 4.662735 9.464264 5.753970 3.443843 6.194910 3.874610 5.025347 6.743788 7.382095 2.165526 3.432885 8.132675 6.411279 7.867954 1.095358 2.177630 5.248570 4.377066 6.801960 7.884231 2.475856 4.363148 6.495831 7.174795 6.863139 8.698943 0.000000 5.007439 5.141203 10.257414 9.358722 5.390335 9.240758 6.140877 3.957104 5.991224 3.419573 6.301298 7.363117 7.000147 3.451567 2.180476 8.057360 7.548185 8.231826 2.183559 1.094168 6.742197 5.882896 7.776548 7.154196 4.340553 2.549570 7.407017 8.150167 8.263722 9.200964 2.514876 0.000000 0.5016474 0.2153981 0.1705471 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= 222 222 223 223 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9710 LenP2D= 31281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1271.92663316276 -1271.97261704599 -0.045983883229 -1269.49573273382 2.476884312166 -1272.23048144909 -2.734748715270 -1272.41138989524 -0.180908446149 -1272.31317589085 0.098214004393 -1272.47357540807 -0.160399517228 -1272.51635970255 -0.042784294479 -1272.51701217436 -0.000652471809 -1272.51779206201 -0.000779887645 -1272.51783329703 -0.000041235024 -1272.51783444897 -0.000001151938 -1272.51798940588 -0.000154956908 -1272.51791322291 0.000076182966 -1272.51799527924 -0.000082056335 -1272.51800035494 -0.000005075695 -1272.51800044991 -0.000000094973 -1272.51800055985 -0.000000109942 -1272.51800059209 -0.000000032239 -1272.51800059425 -0.000000002153 -1272.51800059458 -0.000000000337 -1272.51800059464 -0.000000000062 -1272.51800059 22 1.269020359627e+03 -6.306549093814e+03 2.104148209814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95805347e+00 -2.87148228e+00 4.13192767e-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 32 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020435656 -0.109535515 0.090093888 -0.029278256 0.163442688 -0.044622621 -0.065337637 -0.064445256 -0.031275390 -0.015037645 0.094145021 0.024633946 0.005615957 -0.007603400 0.000291243 0.064414315 -0.023496693 0.005760929 0.006271017 -0.016079429 -0.000343112 -0.006967028 -0.019769328 0.000519936 -0.020206608 -0.023548017 -0.019932523 0.027732154 -0.011842187 -0.020400706 0.000527996 -0.000858113 -0.013528942 0.008701569 -0.001289936 -0.000022065 -0.011293439 0.013759175 0.001399914 -0.001845081 -0.003779764 -0.001027774 -0.002876577 0.013668797 0.003401775 0.014335554 -0.007695131 -0.001714525 0.000246850 -0.003023740 0.007422892 -0.018060718 -0.000356637 -0.001309627 0.010956804 -0.002009926 -0.002574691 0.007933736 0.004622776 -0.003342720 0.009894279 0.004307600 0.004519988 -0.012133385 0.001079305 0.005424133 -0.003316772 0.001276510 -0.001088850 0.001830237 -0.004214401 -0.000262903 0.002499010 0.001837366 -0.002146791 -0.001816468 -0.000629649 0.000625834 0.003789160 0.002736110 0.000321042 -0.004712546 0.001092085 0.000225078 0.001021925 -0.005508551 -0.000879009 0.001435341 0.002188040 0.000813033 0.002251518 -0.001266245 -0.000929188 0.002989082 0.002796447 -0.000052192 0.163442688 0.028796605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1272.57420955940 -1272.57443864756 -0.000229088164 -1272.57443124648 0.000007401081 -1272.57443963659 -0.000008390115 -1272.57448745294 -0.000047816351 -1272.57448150669 0.000005946251 -1272.57448792679 -0.000006420094 -1272.57448789095 0.000000035833 -1272.57448809212 -0.000000201163 -1272.57448810948 -0.000000017361 -1272.57448810997 -0.000000000489 -1272.57448811014 -0.000000000177 -1272.57448811016 -0.000000000013 -1272.57448811015 0.000000000009 -1272.57448811 14 1.267406317656e+03 -6.247283348722e+03 2.075746157037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.211989 -18.794914 -18.794491 -18.745059 -14.206547 -14.075974 -9.999260 -9.989829 -9.979131 -9.972189 -9.964856 -9.957564 -9.949028 -9.948396 -9.947778 -9.939625 -9.936282 -9.935878 -9.931283 -9.918424 -7.808742 -5.829319 -5.827474 -5.821235 -1.103436 -0.948051 -0.925656 -0.896974 -0.827860 -0.807184 -0.760308 -0.740443 -0.723986 -0.714844 -0.698581 -0.664272 -0.642612 -0.612867 -0.584862 -0.577806 -0.562318 -0.532508 -0.524230 -0.497638 -0.481332 -0.467412 -0.464258 -0.456186 -0.444670 -0.441486 -0.427875 -0.420548 -0.416104 -0.413798 -0.403918 -0.398702 -0.390681 -0.378399 -0.362968 -0.360620 -0.355659 -0.347560 -0.340729 -0.336478 -0.334655 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74118 1.22710 0.98120 1.00269 1.12860 0.85204 1.79431 1.79370 1.80226 0.21046 0.20949 0.20976 0.65794 0.66008 0.75370 0.39296 0.23379 0.67610 1.13288 0.85895 0.97876 1.02536 1.18039 0.79010 1.27678 0.51390 0.29521 0.53733 1.13276 0.85883 0.99052 0.92914 1.12133 1.14312 1.02201 0.32880 0.34049 0.35043 1.13277 0.85882 0.99193 0.92931 1.33623 0.88666 1.06169 0.43954 0.19790 0.36866 1.15912 0.83110 0.80713 0.77257 0.93940 0.95394 1.19393 0.05882 0.11334 0.44416 1.15966 0.83047 0.89368 0.64525 0.99528 0.95157 0.96380 0.17607 0.08549 0.28075 1.17438 0.81395 0.76356 0.33305 0.84443 0.91289 0.81452 -0.04450 -0.23439 0.09411 1.17436 0.81399 0.76086 0.31981 0.85628 0.87477 0.84454 -0.04969 -0.08908 0.06071 1.17439 0.81375 0.73623 0.64244 0.88703 0.87354 0.82397 0.15628 0.03376 0.19319 1.17440 0.81378 0.74083 0.61423 0.84701 0.91288 0.82291 0.13895 0.09154 0.16527 1.17431 0.81426 0.73370 0.63935 0.95084 0.75781 0.92572 0.17731 0.06218 0.13170 1.17432 0.81407 0.74936 0.53466 0.90253 0.92953 0.80013 -0.01432 0.16980 0.21977 1.17435 0.81395 0.75395 0.58905 0.89290 0.96170 0.76885 0.10008 0.18089 0.18701 1.17435 0.81409 0.75095 0.53096 0.87571 0.93704 0.81259 0.05261 0.16335 0.19855 1.17439 0.81404 0.75624 0.54814 0.86221 0.95365 0.79890 -0.01274 0.17908 0.16476 1.17436 0.81399 0.76510 0.36188 0.79377 0.92129 0.86909 -0.06105 -0.21147 0.15753 1.17422 0.81435 0.72382 0.69790 0.92538 0.91182 0.87817 0.21005 0.19830 0.14811 1.17438 0.81400 0.75392 0.58567 0.93575 0.90508 0.77299 0.16039 0.10935 0.20232 1.17442 0.81412 0.75663 0.53874 0.88899 0.90833 0.80385 0.14930 -0.01685 0.21014 1.17440 0.81417 0.75509 0.53468 0.88388 0.91947 0.80372 0.12637 0.05543 0.17539 0.51434 0.26578 0.51541 0.25165 0.51509 0.22565 0.49694 0.16752 0.51570 0.24121 0.50606 0.20597 0.50809 0.25657 0.51129 0.24154 0.50834 0.26405 0.50589 0.20411 0.51468 0.25055 0.51381 0.24202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.672645 -0.589652 -0.217433 -0.203500 -0.273502 0.017964 0.528009 0.433463 -0.334581 -0.321802 -0.367170 -0.279848 -0.422737 -0.310205 -0.238667 0.415517 -0.682122 -0.413862 -0.227663 -0.242605 0.219878 0.232939 0.259264 0.335540 0.243088 0.287968 0.235345 0.247178 0.227613 0.289998 0.234777 0.244164 0.00000 3.01842080e+00 -2.98912354e+00 -1.82764289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6721 -7.5976 -0.4645 10.8074 -138.9612 -122.9153 -124.0420 5.9388 -8.2700 -3.0113 -10.3217 5.7242 4.5975 5.9388 -8.2700 -3.0113 191.9231 -97.6906 -40.0105 23.1494 -24.6599 -16.9851 -9.8290 -12.2350 -32.9090 -5.1864 -6107.8955 -2248.3442 -656.9339 219.0051 -366.5445 45.5426 -93.9241 -44.2193 -36.3088 -1228.5762 -997.1043 -495.4502 -7.3345 -19.3685 -12.4519 0 -1272.5744881 3.299E-9 9.777E-5 -7.6739369,4.2558093,3.4181276,4.4153876,-6.1485574,-2.2388569 C01 [X(C14H12N2O3S1)] 3.0184208 -2.9891235 -0.1827643 @ -0.000105464 0.000538299 0.000122496 0.000077960 -0.000468816 0.000091097 -0.000001204 0.000041431 -0.000030422 -0.000015482 -0.000012916 -0.000046525 0.000115379 -0.000115128 0.000060885 0.000024867 -0.000063241 0.000117221 -0.000174718 0.000123443 -0.000029722 -0.000018337 0.000029873 -0.000012214 -0.000179831 -0.000174039 -0.000103644 0.000297974 0.000018714 -0.000176190 0.000015985 0.000085934 0.000001038 0.000054428 -0.000001974 -0.000020978 0.000062455 0.000046832 0.000019282 -0.000075607 -0.000038729 0.000011741 -0.000116479 -0.000007010 0.000047573 -0.000017777 -0.000018449 -0.000040329 0.000016585 -0.000024443 0.000053965 -0.000026919 0.000027716 -0.000000896 0.000012727 0.000097491 0.000009115 0.000031803 -0.000070400 -0.000018711 -0.000032006 -0.000033139 -0.000018142 0.000031962 0.000021789 -0.000029259 0.000007568 0.000001289 -0.000011262 -0.000005016 -0.000004517 0.000004193 0.000013704 -0.000014775 0.000016814 0.000006686 0.000003692 0.000010267 -0.000012150 -0.000010729 -0.000011337 0.000016162 0.000000290 -0.000018229 0.000003593 0.000019562 0.000000748 0.000009279 -0.000002047 -0.000004896 -0.000005442 -0.000002002 0.000008564 -0.000012687 0.000006000 -0.000002241 276.22639999999984 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000219179 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32004.inp" -scrdir="/scratch/" chk=000219179-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 000219179 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000527 0.000096 0.015748 0.003844 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.165672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.5563636994 232 540 232 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.668059 0.000000 6.461097 6.665067 0.000000 5.377882 5.094753 2.285291 0.000000 3.106061 4.580443 6.430079 6.431490 0.000000 5.309707 5.400695 1.295233 1.292286 5.721973 0.000000 2.865154 4.145277 5.042101 5.055573 1.415734 4.311118 0.000000 2.859456 4.127837 7.319918 6.991175 1.436972 6.472260 2.455084 0.000000 1.895486 2.880851 4.774853 4.171699 2.468739 3.754679 1.424167 2.937922 0.000000 1.892429 2.873127 7.358847 6.589353 2.481396 6.329949 2.955013 1.416116 2.715063 0.000000 4.498283 6.038645 7.124708 7.503081 1.487908 6.629627 2.509812 2.527278 3.800623 3.804354 0.000000 4.176493 5.295894 4.175367 4.810626 2.490091 3.780152 1.428175 3.690682 2.431019 4.333074 2.956409 0.000000 2.826330 3.160254 3.651907 2.778944 3.762286 2.493457 2.483493 4.270355 1.394724 3.926109 4.984692 2.844620 0.000000 4.170359 5.264343 8.418372 8.209308 2.501164 7.649222 3.666583 1.422614 4.292002 2.420140 2.980633 4.684772 5.566105 0.000000 2.829600 3.149869 8.403150 7.432864 3.782394 7.325549 4.294855 2.480114 3.929245 1.401094 4.995186 5.623371 4.962145 2.834122 0.000000 4.137537 4.563231 2.373827 2.374009 4.248886 1.474057 2.837181 5.044903 2.401293 5.015289 5.187659 2.437562 1.412581 6.241139 6.117563 0.000000 4.972023 6.598591 7.185013 7.678612 2.520018 6.774380 3.095466 3.727069 4.269658 4.777010 1.541879 3.295276 5.319183 4.380891 6.063778 5.411201 0.000000 4.677419 5.466974 2.773175 3.651264 3.764817 2.492848 2.461008 4.824605 2.791759 5.191009 4.354703 1.402526 2.462956 5.884440 6.408809 1.414322 4.539142 0.000000 4.667695 5.426139 9.373809 8.928657 3.784938 8.518654 4.817467 2.459125 5.156261 2.779282 4.383381 5.910706 6.357794 1.411496 2.438637 7.179383 5.740639 7.002034 0.000000 4.152334 4.546676 9.371479 8.587722 4.296662 8.380871 5.081283 2.862970 5.021490 2.423051 5.231408 6.314477 6.111959 2.461201 1.413176 7.133078 6.474818 7.235040 1.414195 0.000000 5.241244 6.669481 6.942104 7.590737 2.150285 6.606598 2.850363 3.130766 4.248469 4.459578 1.109809 2.845707 5.272334 3.343475 5.584839 5.231357 2.197570 4.201899 4.732645 5.699828 0.000000 4.878587 6.413823 8.180927 8.446288 2.093783 7.633733 3.392961 2.547067 4.546468 3.875640 1.101301 4.015268 5.830201 2.556361 4.870841 6.174091 2.157539 5.414042 3.872037 4.868816 1.777228 0.000000 5.050282 6.272960 4.813614 5.767587 2.744401 4.646832 2.191543 4.025824 3.432416 4.942665 2.641341 1.093103 3.937059 4.774301 6.215840 3.422200 2.948548 2.156259 6.092004 6.717494 2.208614 3.702306 0.000000 2.936746 2.702797 4.016178 2.477335 4.636470 2.731822 3.472195 4.926196 2.172065 4.286073 5.944073 3.940307 1.095715 6.220433 5.114174 2.193375 6.269847 3.461337 6.836912 6.371293 6.298329 6.718415 5.032673 0.000000 5.047714 6.239355 8.663141 8.729111 2.751446 8.032075 3.984543 2.189757 4.891190 3.423180 2.678816 4.745127 6.140867 1.094080 3.926492 6.614737 4.133249 6.030688 2.166866 3.441645 2.798865 2.104781 4.581194 6.913499 0.000000 2.903320 2.660126 8.596174 7.350856 4.634414 7.435136 4.928974 3.454319 4.263805 2.156749 5.936087 6.257007 5.091553 3.929409 1.096311 6.361645 6.896785 6.871262 3.449107 2.202333 6.553987 5.879155 6.968407 5.005657 5.021426 0.000000 4.648186 6.310493 7.670415 7.898846 2.782127 7.128066 3.428855 3.771571 4.334984 4.614209 2.186670 3.942999 5.450629 4.523618 5.863761 5.764515 1.103570 5.114383 5.770414 6.361822 3.110832 2.490693 3.836276 6.281912 4.459023 6.619522 0.000000 5.001161 6.548637 6.283272 6.926900 2.832018 5.965805 2.870031 4.213801 3.988752 5.126315 2.212827 2.711073 4.807173 5.060493 6.491698 4.694692 1.102671 3.765064 6.432569 7.059035 2.594915 3.097766 2.410490 5.787840 4.886502 7.239745 1.785763 0.000000 6.053394 7.686153 7.948672 8.633967 3.462776 7.661481 4.110635 4.575875 5.346846 5.730326 2.176129 4.119249 6.364217 4.981402 6.954487 6.341929 1.104894 5.338596 6.332596 7.215402 2.508911 2.487970 3.533418 7.339684 4.522117 7.841381 1.789901 1.785028 0.000000 5.768676 6.518386 2.420261 3.967591 4.663536 2.684441 3.458818 5.781659 3.884540 6.241160 5.022854 2.179881 3.441142 6.742830 7.446370 2.165599 5.101303 1.093159 7.893632 8.208852 4.692302 6.102944 2.499835 4.349996 6.767218 7.928369 5.789312 4.234760 5.746429 0.000000 5.762561 6.485732 10.263129 9.911871 4.662735 9.464264 5.753970 3.443843 6.194911 3.874610 5.025347 6.743787 7.382095 2.165526 3.432885 8.132675 6.411280 7.867954 1.095358 2.177630 5.248570 4.377067 6.801961 7.884231 2.475856 4.363148 6.495831 7.174796 6.863140 8.698943 0.000000 5.007439 5.141203 10.257415 9.358722 5.390335 9.240758 6.140876 3.957104 5.991225 3.419573 6.301298 7.363116 7.000147 3.451567 2.180476 8.057359 7.548185 8.231826 2.183558 1.094168 6.742197 5.882896 7.776549 7.154195 4.340553 2.549570 7.407017 8.150167 8.263722 9.200964 2.514875 0.000000 C14H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:17,11,19,20,14,15,18,12,13,16,8,7,10,9,5,6,3,4,2,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.3/rA:32S3O1O1O1NNC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:s1;;;;s3s4;s5;s5;s1s7;s1s8;s5;s7;s9;s8;s10;s6s13;s11;s12s16;s14;s15s19;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016474 0.2153981 0.1705471 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= 11026 NPrTT= 56400 LenC2= 9710 LenP2D= 31281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1271.93356098855 -1271.96245303422 -0.028892045666 -1269.03561774499 2.926835289226 -1272.18171374968 -3.146096004690 -1272.33708239875 -0.155368649067 -1272.19453232574 0.142550073003 -1272.44980113166 -0.255268805918 -1272.57035620662 -0.120555074956 -1272.56811979214 0.002236414480 -1272.56948325443 -0.001363462297 -1272.57420512629 -0.004721871857 -1272.57447724737 -0.000272121079 -1272.57448610220 -0.000008854831 -1272.57448850657 -0.000002404372 -1272.57448651712 0.000001989455 -1272.57448878993 -0.000002272810 -1272.57448879869 -0.000000008764 -1272.57448896332 -0.000000164623 -1272.57448902107 -0.000000057754 -1272.57448902252 -0.000000001450 -1272.57448902251 0.000000000013 -1272.57448902254 -0.000000000036 -1272.57448902 22 1.267406197850e+03 -6.247282908357e+03 2.075745857786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604075. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 1.25D+03 2.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 7.30D+02 5.61D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 2.43D+00 2.14D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 2.76D-03 7.25D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 5.01D-07 8.81D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 4.69D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 1.26D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.053 -0.614 217.529 10.073 -12.743 111.466 657.029 -27.559 546.162 7.845 -63.810 205.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2664.400S 2017-11-28T08:18:18.000+01:00 -88.21199 -18.79492 -18.79449 -18.74506 -14.20655 -14.07598 -9.99926 -9.98983 -9.97913 -9.97219 -9.96486 -9.95757 -9.94903 -9.94840 -9.94779 -9.93963 -9.93628 -9.93588 -9.93128 -9.91842 -7.80875 -5.82932 -5.82748 -5.82124 -1.10344 -0.94805 -0.92566 -0.89698 -0.82786 -0.80718 -0.76031 -0.74044 -0.72399 -0.71485 -0.69858 -0.66427 -0.64261 -0.61287 -0.58486 -0.57781 -0.56232 -0.53251 -0.52423 -0.49764 -0.48133 -0.46741 -0.46426 -0.45619 -0.44467 -0.44149 -0.42788 -0.42055 -0.41610 -0.41380 -0.40392 -0.39870 -0.39068 -0.37840 -0.36297 -0.36062 -0.35566 -0.34756 -0.34073 -0.33648 -0.33466 -0.30540 -0.26949 -0.26253 -0.25987 -0.25632 -0.25269 -0.23386 -0.22384 -0.21218 -0.19963 -0.13493 -0.08281 -0.07324 -0.06558 -0.04994 -0.03058 -0.02556 -0.01486 0.05269 0.06082 0.06425 0.07037 0.07287 0.08075 0.09239 0.10542 0.11130 0.11862 0.12253 0.13011 0.13625 0.14312 0.14758 0.15140 0.15676 0.16124 0.17083 0.19129 0.19287 0.19778 0.20295 0.21939 0.22327 0.22856 0.23500 0.24523 0.25455 0.26368 0.26768 0.27448 0.27838 0.29085 0.29948 0.30523 0.31080 0.31264 0.32488 0.32574 0.33440 0.33542 0.34221 0.34630 0.35742 0.35803 0.36627 0.37515 0.38118 0.38416 0.39196 0.39448 0.40147 0.40639 0.41498 0.42304 0.43479 0.44783 0.45650 0.46314 0.47250 0.48287 0.48644 0.50167 0.50358 0.52440 0.53698 0.54392 0.55982 0.56703 0.57513 0.58516 0.59251 0.60098 0.61105 0.61524 0.63177 0.65689 0.67081 0.68298 0.68544 0.68898 0.69388 0.70573 0.74067 0.75579 0.76233 0.77877 0.79831 0.81739 0.82970 0.85935 0.88360 0.89554 0.91657 0.91850 0.92626 0.94285 0.94976 0.96622 0.98888 0.99896 1.02447 1.04098 1.04999 1.07118 1.08608 1.10402 1.11656 1.12912 1.13745 1.15785 1.19853 1.22860 1.23136 1.26519 1.28754 1.32501 1.38163 1.42184 1.43701 1.48250 1.52610 1.57250 1.75501 5.05665 5.12480 5.15215 7.51833 22.23196 22.30101 22.49648 22.51233 22.54329 22.54544 22.56092 22.60462 22.62591 22.64163 22.66291 22.69299 22.75063 22.76028 31.34942 31.53165 41.43299 41.45435 41.56289 191.78760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.672683 -0.589644 -0.217432 -0.203487 -0.273550 0.017967 0.528023 0.433428 -0.334666 -0.321838 -0.367195 -0.279772 -0.422680 -0.310153 -0.238599 0.415470 -0.682115 -0.413877 -0.227690 -0.242596 0.219885 0.232956 0.259240 0.335525 0.243089 0.287952 0.235336 0.247182 0.227612 0.290007 0.234785 0.244154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C C C C C C C C C 0.672683 -0.589644 -0.217432 -0.203487 -0.273550 0.017967 0.528023 0.433428 -0.334666 -0.321838 0.085646 -0.020532 -0.087155 -0.067064 0.049353 0.415470 0.028015 -0.123870 0.007095 0.001558 0.00000 -3.08056391e+00 2.92741339e+00 -1.38584856e-01 3.20053078e+02 -6.13534125e-01 2.17528702e+02 1.00733466e+01 -1.27432592e+01 1.11465621e+02 -7.5017 -6.8220 -4.3087 -0.0018 -0.0013 0.0005 38.2539 55.7756 73.3793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2507 55.7479 73.3755 78.4977 109.1046 130.4484 141.1564 159.2777 163.7740 184.6850 218.1120 240.1183 256.0622 305.3272 310.3585 318.9473 373.4295 376.9906 400.5857 424.2760 447.8538 485.3188 504.0565 521.6200 521.8458 550.6045 584.5509 622.0353 651.4421 660.0359 689.4457 714.7057 719.0238 740.5629 763.1341 788.0110 802.9734 817.6698 831.2041 859.9087 885.7518 940.8960 945.4584 950.2891 981.8629 986.9623 1002.6344 1014.6528 1036.5561 1074.8251 1095.4830 1103.8832 1128.6890 1132.6656 1147.8393 1175.3420 1208.3459 1229.6010 1251.1195 1261.2701 1286.0892 1317.6951 1350.5566 1366.3832 1382.5042 1394.3664 1398.4379 1429.7473 1432.9915 1451.2984 1466.6552 1469.6742 1484.0006 1495.3606 1564.5910 1575.8139 1592.1356 1618.1857 2965.9774 2996.8265 3077.8638 3093.6006 3106.2849 3135.5474 3141.6154 3152.2201 3159.1849 3161.8868 3173.9822 3184.6085 7.9075 10.4088 3.6104 4.1473 7.7614 4.7974 3.4164 3.3578 5.9371 1.8744 3.3166 3.7948 6.3184 6.7490 3.3380 7.1090 6.4609 6.1667 4.8597 5.3183 4.0848 4.9040 6.3116 5.0786 4.7898 4.5935 4.0698 6.7053 6.2875 6.9868 6.1719 7.4235 4.4272 3.7812 1.3548 1.5363 11.2188 4.2089 1.4813 1.3696 3.6485 2.2044 1.3918 1.4481 1.3440 1.3503 3.9457 3.6373 2.1675 3.1175 1.9851 3.6492 1.5213 1.7090 1.3613 1.0794 5.8931 1.8637 2.3604 1.6271 1.4108 1.8382 3.7058 2.2587 4.3631 3.5347 1.3252 4.9575 2.7135 2.6872 2.0855 1.1619 1.0610 1.1123 7.1470 7.0441 7.1648 7.4619 1.0700 1.0361 1.0932 1.0988 1.1001 1.0871 1.0893 1.0921 1.0933 1.0886 1.1002 1.0959 0.0068 0.0191 0.0115 0.0151 0.0544 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