Gaussian 09 GINC-KIMIK2019 CBGUSER 000106978 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1924999999998 0 1 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12437.inp" -scrdir="/scratch/" chk=000106978.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 000106978 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 6 6 7 8 8 8 9 10 10 11 11 12 12 12 12 14 14 15 15 16 17 18 19 19 19 3 4 5 14 13 29 20 30 20 9 10 13 17 11 15 16 19 13 17 21 22 16 18 18 23 24 20 25 26 27 28 1.6349 1.4557 1.4546 1.746 1.2196 0.9861 1.3415 0.9809 1.2183 1.3744 1.397 1.4002 1.2906 1.3949 1.3948 1.395 1.4942 1.5046 1.4844 1.0915 1.0914 1.3949 1.395 1.3949 1.0854 1.087 1.4749 1.0864 1.0975 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 20 9 9 10 8 8 8 11 10 10 16 13 13 13 17 17 21 2 2 8 1 1 16 10 10 18 11 11 14 9 9 12 14 14 15 11 11 11 26 26 27 6 6 7 1 1 1 1 1 1 3 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 4 5 14 5 14 14 29 30 10 13 13 17 11 15 15 16 19 19 17 21 22 21 22 22 8 12 12 16 18 18 18 23 23 14 24 24 12 20 20 15 25 25 26 27 28 27 28 28 7 17 17 106.9534 108.0873 105.2217 120.6506 107.9942 106.9481 115.3868 112.2353 119.0827 114.1839 126.7334 105.7172 120.8563 119.1387 120.005 120.0026 121.1462 118.8512 100.4791 110.2076 110.7584 111.5135 111.0463 112.2556 129.5177 126.0989 104.3834 120.0366 119.9685 119.9949 119.9932 122.2609 117.712 119.9957 119.6579 120.3435 115.2364 123.1212 121.6423 120.0086 121.2371 118.7487 110.357 112.121 111.5203 104.7977 105.8817 111.7627 127.8089 109.5422 122.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 14 3 3 4 4 5 5 30 30 10 13 9 9 13 13 9 9 10 10 8 8 8 8 15 15 8 8 11 11 10 10 19 19 10 10 10 16 16 16 17 17 21 21 22 22 13 13 21 21 22 22 1 1 18 18 1 1 16 16 10 10 23 23 9 9 12 12 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 3 3 3 14 14 14 14 14 14 20 20 9 9 10 10 10 10 13 13 13 13 17 17 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 29 29 29 16 18 16 18 16 18 7 17 17 17 11 15 11 15 2 12 2 12 12 20 16 19 16 19 18 23 18 23 14 24 14 24 26 27 28 26 27 28 2 8 2 8 2 8 9 20 9 20 9 20 11 24 11 24 15 25 15 25 14 25 14 25 6 7 6 7 -52.8571 175.8254 61.829 90.0728 -90.0023 -155.966 23.959 -24.7166 155.2084 -0.0929 -179.8242 -179.9562 0.0101 -30.0993 149.952 149.9391 -30.0097 179.9971 -0.0105 -0.0397 179.9527 -0.0052 -179.8685 -179.9446 0.0669 0.0037 -179.9848 179.9503 -2.2147 0.0011 177.8361 -0.0034 -179.3813 179.9854 0.6074 -166.7765 -50.3601 75.8323 13.2349 129.6512 -104.1563 179.9991 0.0064 62.2577 -117.7351 -62.5702 117.437 -0.0009 179.8646 116.7747 -63.3598 -117.2187 62.6468 179.9232 -0.7031 -0.0017 179.3719 -179.9185 0.9503 0.0065 -179.1247 -0.0062 179.1465 -177.9382 1.2145 -150.3905 29.8616 29.7548 -149.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8765 LenP2D= 28335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.54D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00264 0.00571 0.00841 0.01009 0.01321 0.01636 0.01686 0.01752 0.01767 0.02081 0.02121 0.02153 0.02156 0.02164 0.02176 0.02214 0.02381 0.02461 0.03674 0.05853 0.06719 0.07085 0.07248 0.07291 0.08626 0.09509 0.10268 0.10655 0.14798 0.15791 0.15896 0.15967 0.15994 0.16017 0.16060 0.16102 0.16375 0.17644 0.20073 0.22390 0.23768 0.24002 0.24062 0.24530 0.24703 0.24853 0.25009 0.25024 0.25100 0.25699 0.27123 0.28642 0.31298 0.31515 0.33099 0.33784 0.34131 0.34266 0.34330 0.34670 0.34807 0.35150 0.35261 0.35390 0.35697 0.39269 0.42381 0.42483 0.44407 0.46269 0.46430 0.46602 0.47856 0.48256 0.50299 0.51192 0.55427 0.56656 0.64167 0.66870 0.72621 0.93331 0.95697 RFO step: Lambda=-1.80612789D-08. 1 2 0.00021542 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.51330 3.05662 3.05800 3.53328 2.36063 1.89283 2.66354 1.88020 2.36055 2.65966 2.70978 2.72932 2.51511 2.70281 2.68090 2.67715 2.86388 2.89315 2.84559 2.08657 2.08698 2.64715 2.64809 2.65833 2.06301 2.06888 2.79220 2.06645 2.08338 2.08719 2.08427 1.89422 1.89364 1.66902 2.10571 1.92451 1.92556 1.87639 1.90559 2.09815 1.96657 2.21790 1.87648 2.11051 2.04743 2.12502 2.04337 2.16240 2.07727 1.78608 1.94237 1.93634 1.97233 1.97287 1.85597 2.19862 2.26532 1.81923 2.05801 2.06195 2.16297 2.10359 2.09063 2.08896 2.08949 2.09711 2.09614 1.97631 2.09625 2.21062 2.04142 2.11759 2.12414 1.92437 1.94868 1.94478 1.88860 1.89786 1.85713 2.14824 1.90331 2.23163 1.15770 -1.15960 3.14015 1.57848 -1.58598 -2.74756 0.37117 -0.37831 2.74042 -0.00234 -3.14028 -3.11874 -0.01082 -0.68374 2.48027 2.49680 -0.62237 -3.13079 0.01423 -0.02567 3.11935 0.00235 -3.14144 3.12934 -0.03062 -0.03568 3.08755 -3.13952 0.00534 0.02469 -3.11363 0.02233 3.13192 -3.10184 0.00776 -2.88135 -0.78131 1.29269 0.24155 2.34159 -1.86760 3.13366 -0.01154 1.02235 -2.12286 -1.04050 2.09748 0.00607 -3.13316 2.09657 -1.04266 -2.07751 1.06645 3.11932 0.00971 0.00203 -3.10758 -3.13108 0.00302 -0.01384 3.12026 0.00046 -3.13361 3.13879 0.00472 -3.09952 0.04595 0.03957 -3.09816 0.00002 0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00014 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00006 -0.00004 0.00000 -0.00002 0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00009 -0.00008 -0.00011 -0.00028 -0.00029 -0.00025 -0.00026 -0.00022 -0.00022 -0.00003 0.00004 0.00017 0.00001 -0.00013 -0.00009 0.00005 0.00009 0.00004 0.00004 -0.00013 -0.00013 -0.00007 -0.00003 -0.00001 -0.00010 -0.00005 -0.00014 0.00001 0.00002 0.00005 0.00006 0.00002 0.00001 0.00010 0.00009 0.00006 0.00003 0.00005 -0.00003 -0.00006 -0.00003 -0.00007 -0.00007 -0.00008 -0.00008 -0.00002 -0.00002 0.00009 0.00005 0.00011 0.00006 0.00006 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00011 0.00003 0.00004 -0.00008 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00003 -0.00002 -0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00011 0.00009 0.00006 -0.00011 -0.00011 -0.00006 -0.00007 -0.00010 -0.00011 -0.00001 -0.00001 -0.00007 -0.00008 0.00004 0.00003 0.00005 0.00004 -0.00001 0.00006 -0.00002 0.00005 0.00007 0.00005 -0.00004 0.00006 -0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00007 -0.00007 -0.00002 -0.00002 -0.00004 -0.00002 0.00007 0.00006 0.00007 0.00005 -0.00001 0.00006 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00008 0.00001 -0.00009 0.00000 0.00007 -0.00002 0.00006 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00014 0.00018 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00011 -0.00005 -0.00007 -0.00002 -0.00007 0.00009 0.00004 0.00006 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00039 -0.00040 -0.00032 -0.00033 -0.00032 -0.00034 -0.00004 0.00004 0.00010 -0.00007 -0.00009 -0.00006 0.00010 0.00013 0.00004 0.00010 -0.00014 -0.00008 0.00000 0.00002 -0.00005 -0.00004 -0.00008 -0.00007 0.00000 0.00002 0.00004 0.00005 0.00004 0.00007 0.00003 0.00007 0.00004 -0.00001 0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00009 -0.00002 -0.00009 -0.00001 -0.00008 0.00005 0.00003 0.00006 0.00004 0.00006 0.00004 0.00004 0.00001 0.00005 0.00002 -0.00009 -0.00001 -0.00010 -0.00003 0.00005 -0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00009 3.51344 3.05680 3.05791 3.53326 2.36065 1.89282 2.66352 1.88020 2.36053 2.65963 2.70979 2.72926 2.51509 2.70282 2.68088 2.67714 2.86389 2.89317 2.84563 2.08657 2.08699 2.64717 2.64809 2.65835 2.06301 2.06888 2.79224 2.06646 2.08339 2.08719 2.08426 1.89433 1.89359 1.66895 2.10569 1.92444 1.92566 1.87643 1.90566 2.09814 1.96660 2.21787 1.87648 2.11050 2.04744 2.12502 2.04338 2.16236 2.07730 1.78607 1.94237 1.93634 1.97234 1.97289 1.85596 2.19863 2.26532 1.81922 2.05804 2.06194 2.16296 2.10357 2.09066 2.08894 2.08948 2.09708 2.09618 1.97630 2.09626 2.21062 2.04144 2.11758 2.12414 1.92437 1.94865 1.94480 1.88857 1.89785 1.85717 2.14826 1.90329 2.23163 1.15772 -1.15959 3.14009 1.57809 -1.58639 -2.74787 0.37084 -0.37863 2.74008 -0.00238 -3.14024 -3.11864 -0.01089 -0.68383 2.48021 2.49690 -0.62224 -3.13075 0.01433 -0.02581 3.11927 0.00235 -3.14141 3.12929 -0.03066 -0.03577 3.08747 -3.13951 0.00536 0.02473 -3.11358 0.02237 3.13200 -3.10180 0.00783 -2.88131 -0.78132 1.29272 0.24159 2.34159 -1.86756 3.13364 -0.01163 1.02232 -2.12295 -1.04051 2.09741 0.00613 -3.13312 2.09663 -1.04262 -2.07745 1.06649 3.11936 0.00971 0.00208 -3.10756 -3.13117 0.00301 -0.01394 3.12023 0.00051 -3.13363 3.13883 0.00468 -3.09953 0.04601 0.03957 -3.09807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.000995 0.000215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.622940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 6 6 7 8 8 8 9 10 10 11 11 12 12 12 12 14 14 15 15 16 17 18 19 19 19 3 4 5 14 13 29 20 30 20 9 10 13 17 11 15 16 19 13 17 21 22 16 18 18 23 24 20 25 26 27 28 1.8592 1.6175 1.6182 1.8697 1.2492 1.0016 1.4095 0.995 1.2491 1.4074 1.434 1.4443 1.3309 1.4303 1.4187 1.4167 1.5155 1.531 1.5058 1.1042 1.1044 1.4008 1.4013 1.4067 1.0917 1.0948 1.4776 1.0935 1.1025 1.1045 1.1029 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 20 9 9 10 8 8 8 11 10 10 16 13 13 13 17 17 21 2 2 8 1 1 16 10 10 18 11 11 14 9 9 12 14 14 15 11 11 11 26 26 27 6 6 7 1 1 1 1 1 1 3 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 4 5 14 5 14 14 29 30 10 13 13 17 11 15 15 16 19 19 17 21 22 21 22 22 8 12 12 16 18 18 18 23 23 14 24 24 12 20 20 15 25 25 26 27 28 27 28 28 7 17 17 108.5308 108.4976 95.6279 120.6485 110.2662 110.3265 107.5093 109.1824 120.2152 112.6761 127.0762 107.5144 120.9235 117.3092 121.7544 117.0764 123.8966 119.0189 102.3349 111.2893 110.9443 113.0065 113.0374 106.3393 125.9719 129.7935 104.2343 117.9155 118.1411 123.9293 120.5269 119.7845 119.6884 119.7189 120.1555 120.1002 113.2341 120.1065 126.6593 116.965 121.3291 121.7044 110.258 111.6513 111.4276 108.2088 108.7396 106.4058 123.0854 109.0514 127.8629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 14 3 3 4 4 5 5 30 30 10 13 9 9 13 13 9 9 10 10 8 8 8 8 15 15 8 8 11 11 10 10 19 19 10 10 10 16 16 16 17 17 21 21 22 22 13 13 21 21 22 22 1 1 18 18 1 1 16 16 10 10 23 23 9 9 12 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 3 3 3 14 14 14 14 14 14 20 20 9 9 10 10 10 10 13 13 13 13 17 17 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 29 29 29 16 18 16 18 16 18 7 17 17 17 11 15 11 15 2 12 2 12 12 20 16 19 16 19 18 23 18 23 14 24 14 24 26 27 28 26 27 28 2 8 2 8 2 8 9 20 9 20 9 20 11 24 11 24 15 25 15 25 14 25 14 25 6 7 6 66.3312 -66.44 179.9171 90.44 -90.8702 -157.4234 21.2663 -21.6755 157.0142 -0.1338 -179.9249 -178.6906 -0.62 -39.1753 142.1092 143.0562 -35.6593 -179.3809 0.8156 -1.4707 178.7258 0.1344 -179.9911 179.2977 -1.7542 -2.0445 176.9035 -179.8811 0.306 1.4148 -178.3981 1.2795 179.446 -177.7221 0.4445 -165.089 -44.7657 74.0656 13.8399 134.1632 -107.0055 179.5456 -0.6613 58.5762 -121.6307 -59.6162 120.1769 0.348 -179.5166 120.1249 -59.7398 -119.0324 61.1029 178.7236 0.5561 0.1161 -178.0514 -179.3977 0.173 -0.7931 178.7776 0.0262 -179.5428 179.8393 0.2703 -177.5892 2.6325 2.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1924999999998 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.857620 0.000000 1.634914 7.674500 0.000000 1.455653 6.964436 2.485917 0.000000 1.454622 7.640834 2.503110 2.528593 0.000000 10.136244 5.177966 10.492865 10.835124 10.615599 0.000000 9.328868 5.824024 9.693813 10.264428 9.528549 2.299516 0.000000 5.932774 2.370854 6.556159 6.525766 6.511361 4.364549 4.185542 0.000000 6.720332 3.509895 7.186368 7.513042 7.144505 3.471858 2.889329 1.374350 0.000000 4.535865 3.017048 5.210714 5.173385 5.151464 5.691054 5.239710 1.397033 2.388946 0.000000 4.024373 4.314067 4.708980 4.981649 4.302946 6.320404 5.350035 2.428226 2.849373 1.394874 0.000000 8.175989 2.431798 8.798694 8.638538 8.769147 2.779305 3.656264 2.295871 2.345809 3.667529 4.661123 0.000000 6.852272 1.219581 7.564350 7.208013 7.528692 4.170877 4.632451 1.400152 2.329358 2.500387 3.704131 1.504639 0.000000 1.746047 5.250046 2.687122 2.595754 2.577860 8.413391 7.695299 4.186748 5.010043 2.789820 2.416048 6.436050 5.139803 0.000000 4.023804 2.970394 4.707893 4.324258 4.961364 6.635151 6.493563 2.407281 3.604313 1.394849 2.416031 4.377219 2.977432 2.416183 0.000000 2.726301 5.276558 3.494129 3.847561 2.927258 7.690706 6.671204 3.699371 4.220918 2.416102 1.394964 5.976020 4.878940 1.394908 2.789941 0.000000 7.915167 3.492062 8.407226 8.613015 8.373705 2.301935 2.366119 2.124953 1.290590 3.441218 4.082855 1.484445 2.297820 6.182105 4.494575 5.464299 0.000000 2.725440 4.248873 3.492614 2.947227 3.829981 7.951251 7.618827 3.685485 4.763067 2.415882 2.789681 5.757181 4.352840 1.394979 1.394867 2.416051 5.778267 0.000000 5.208549 5.053983 5.807906 6.301457 5.172451 5.849198 4.413154 2.885350 2.620486 2.516849 1.494248 4.720842 4.187974 3.774855 3.793908 2.488036 3.786683 4.283735 0.000000 9.142891 4.881859 9.537529 9.942517 9.507233 1.341527 1.218294 3.555238 2.433379 4.791132 5.215940 2.583856 3.727180 7.441413 5.908650 6.589125 1.474947 7.149874 4.588189 0.000000 8.770290 2.800297 9.269830 9.168214 9.485206 2.647540 4.117218 3.025267 3.064483 4.337175 5.435926 1.091485 2.142393 7.048399 4.848260 6.707060 2.140859 6.240119 5.589646 2.920959 0.000000 8.782817 2.810385 9.544707 9.211394 9.277270 3.033375 3.873194 3.028356 3.062158 4.341846 5.234966 1.091417 2.149234 7.059281 5.078171 6.549543 2.135048 6.424788 5.164655 2.909012 1.812426 0.000000 4.854065 2.424022 5.464326 4.912414 5.906008 6.543360 6.777346 2.671946 3.947167 2.177148 3.414040 4.159522 2.743841 3.383559 1.085410 3.874336 4.583074 2.128821 4.690187 6.020509 4.438117 4.881231 0.000000 2.875821 6.282103 3.543002 4.190555 2.564301 8.315210 7.037415 4.576210 4.883798 3.398810 2.151292 6.806443 5.815071 2.158533 3.876877 1.086985 6.145498 3.403417 2.678754 7.130754 7.583173 7.330724 4.961167 0.000000 2.890168 4.679230 3.553277 2.597923 4.192040 8.729041 8.574044 4.546470 5.694960 3.391751 3.875792 6.449092 5.003629 2.167468 2.140909 3.408670 6.627063 1.086362 5.369928 8.025800 6.821916 7.119535 2.422219 4.312967 0.000000 5.111838 6.020947 5.734156 6.316094 4.777794 6.805574 5.161019 3.947560 3.697640 3.409206 2.139709 5.773011 5.223166 3.958622 4.548767 2.569479 4.823123 4.765968 1.097534 5.504659 6.669440 6.140388 5.530100 2.302606 5.834405 0.000000 5.962862 4.741723 6.729227 6.932915 5.898827 5.400405 3.969469 2.768902 2.449332 2.795665 2.159670 4.224171 3.852126 4.472646 4.130558 3.280039 3.368586 4.811975 1.095032 4.135967 5.202806 4.464905 4.903118 3.534322 5.878499 1.737121 0.000000 5.766394 5.437768 6.090627 6.920808 5.813195 5.404677 3.863415 3.093303 2.425597 2.952359 2.151829 4.741402 4.435138 4.350765 4.231857 3.120395 3.570522 4.797285 1.094436 4.143747 5.485352 5.307159 5.047054 3.272340 5.860243 1.749222 1.812611 0.000000 2.242271 7.447655 0.986119 2.719470 3.385183 10.323432 9.717013 6.465970 7.145618 5.179977 4.915678 8.626587 7.389010 2.923330 4.512007 3.875668 8.311382 3.348816 6.111603 9.463430 8.990851 9.436904 5.119650 4.141860 3.230986 6.199821 7.024055 6.309738 0.000000 10.974904 6.150767 11.286403 11.726734 11.404718 0.980918 2.460173 5.282552 4.286475 6.580982 7.114296 3.740927 5.144030 9.266995 7.568830 8.479275 3.185502 8.863951 6.511075 1.938510 3.584165 3.883626 7.505432 9.037472 9.661181 7.403614 6.056123 5.988205 11.131412 0.000000 0.8659401 0.1332741 0.1208907 -18.76626 -18.76166 -14.11353 -14.08832 -10.06963 -10.04467 -9.98602 -9.98362 -9.95604 -9.95015 -9.94808 -9.94356 -9.94022 -9.93797 -9.89889 -7.95392 -5.97314 -5.97204 -5.96904 -1.11848 -1.07568 -1.04829 -1.00059 -0.98904 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-82.3500 -35.7652 8.9069 -11.8250 -15.7320 -8774.7478 -1425.4605 -306.0096 170.3596 -17.3177 3.4595 -30.6975 -50.8346 12.3689 -1955.7967 -1403.7774 -278.2890 31.0401 27.7036 52.7993 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 0 288.1924999999998 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.923901 0.000000 1.859159 7.688719 0.000000 1.617494 7.126742 2.825634 0.000000 1.618223 7.848445 2.825619 2.811324 0.000000 10.483387 5.359680 10.664914 11.300528 11.081596 0.000000 9.501520 6.042204 9.479757 10.583256 9.917473 2.338643 0.000000 6.065483 2.401246 6.526495 6.789844 6.800289 4.535173 4.287998 0.000000 6.909783 3.568766 7.144866 7.833195 7.502537 3.599064 2.916969 1.407433 0.000000 4.632500 3.045583 5.167339 5.414990 5.401143 5.911909 5.338641 1.433953 2.463412 0.000000 4.144781 4.328844 4.712824 5.270084 4.536618 6.547715 5.529972 2.491947 2.991575 1.430265 0.000000 8.353390 2.520413 8.808735 8.928017 9.108107 2.839871 3.833081 2.348897 2.370679 3.757164 4.771471 0.000000 7.004106 1.249191 7.596438 7.471017 7.833472 4.298551 4.800167 1.444292 2.373643 2.576698 3.785878 1.530988 0.000000 1.869730 5.210749 2.762998 2.864836 2.866455 8.630497 7.758649 4.195819 5.075874 2.762885 2.436576 6.491514 5.173174 0.000000 4.117854 3.007503 4.686728 4.533997 5.230458 6.863023 6.521116 2.436289 3.645478 1.418673 2.488778 4.446729 3.048239 2.393800 0.000000 2.812575 5.269477 3.510436 4.101877 3.142854 7.943179 6.844415 3.756984 4.360304 2.428427 1.416686 6.086223 4.954375 1.400814 2.822609 0.000000 8.141462 3.597660 8.407245 8.962273 8.769542 2.351478 2.451383 2.209011 1.330938 3.562309 4.252136 1.505819 2.365671 6.284053 4.579756 5.636604 0.000000 2.816210 4.267448 3.518487 3.144597 4.104522 8.208021 7.671257 3.737618 4.843677 2.453348 2.886089 5.843194 4.430290 1.401308 1.406730 2.473315 5.895231 0.000000 5.328227 5.093495 5.822847 6.593509 5.358323 6.117898 4.800944 3.012719 2.894319 2.600015 1.515499 4.893668 4.306949 3.815709 3.898845 2.527198 4.061409 4.400340 0.000000 9.328154 5.022625 9.450358 10.259554 9.863845 1.409483 1.249148 3.618695 2.434644 4.876948 5.347897 2.665998 3.815624 7.505765 5.959987 6.728018 1.477571 7.228574 4.845784 0.000000 8.974850 2.900097 9.311957 9.451618 9.860072 2.856854 4.228901 3.124016 3.136843 4.469225 5.607660 1.104163 2.188753 7.134132 4.934066 6.866140 2.187768 6.337810 5.845199 3.028804 0.000000 9.003845 2.900128 9.614687 9.556159 9.652404 2.906768 4.217621 3.110917 3.130750 4.465712 5.362264 1.104384 2.184577 7.158872 5.197806 6.689722 2.188316 6.562338 5.323795 3.037607 1.767752 0.000000 4.981975 2.447785 5.486119 5.137537 6.202020 6.707320 6.705106 2.639146 3.904606 2.177864 3.470526 4.150577 2.750551 3.391083 1.091696 3.914190 4.575324 2.166084 4.774714 5.988066 4.434818 4.924822 0.000000 2.911882 6.275368 3.569398 4.397209 2.676733 8.609815 7.305629 4.664227 5.081480 3.432377 2.182629 6.951017 5.908649 2.167749 3.916738 1.094804 6.372773 3.451714 2.728235 7.336980 7.784009 7.497362 5.008332 0.000000 2.939915 4.742708 3.596075 2.705070 4.423761 9.017785 8.611884 4.623876 5.785021 3.454493 3.979301 6.558962 5.112404 2.180128 2.188956 3.459273 6.755214 1.093520 5.492970 8.113240 6.935445 7.282733 2.522182 4.343733 0.000000 5.206067 6.026336 5.773204 6.579790 4.908337 7.092053 5.650792 4.071726 3.986537 3.480604 2.160837 5.951659 5.330125 3.997260 4.636596 2.606851 5.123143 4.865971 1.102476 5.814872 6.927064 6.307981 5.601312 2.353572 5.929924 0.000000 6.107055 4.711849 6.774229 7.242165 6.135538 5.556812 4.505309 2.849119 2.705895 2.852136 2.179864 4.342743 3.902328 4.521253 4.208503 3.342749 3.620573 4.916069 1.104494 4.405858 5.382489 4.576778 4.938770 3.623382 5.989467 1.787837 0.000000 5.925679 5.509019 6.101746 7.249104 6.028413 5.670773 4.046151 3.192302 2.620511 3.028431 2.175895 4.882831 4.549912 4.419144 4.348747 3.181558 3.775414 4.937978 1.102946 4.307632 5.746053 5.413457 5.147669 3.358116 6.018399 1.792553 1.767633 0.000000 2.362264 8.634940 1.001643 3.040005 3.040639 11.656989 10.430867 7.524921 8.138628 6.157680 5.663900 9.807430 8.581742 3.663786 5.640647 4.405147 9.405434 4.412357 6.720186 10.433183 10.302984 10.608993 6.407140 4.323808 4.351329 6.578591 7.683821 7.000665 0.000000 11.281286 6.354061 11.388476 12.161311 11.829627 0.994960 2.420661 5.430034 4.374798 6.768455 7.304139 3.834065 5.281259 9.446155 7.764542 8.693703 3.221989 9.085742 6.747357 1.974377 3.806694 3.848243 7.643641 9.296914 9.915327 7.667340 6.205683 6.200835 12.370639 0.000000 0.7949496 0.1261731 0.1153406 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= 215 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8652 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1381.79286542928 -1381.34860174261 0.444263686676 -1382.20572823596 -0.857126493350 -1382.31841825510 -0.112690019139 -1382.49870052463 -0.180282269531 -1382.53095708563 -0.032256561004 -1382.53638810013 -0.005431014498 -1382.53690377354 -0.000515673411 -1382.53695044938 -0.000046675842 -1382.53695507178 -0.000004622394 -1382.53697522502 -0.000020153239 -1382.53697477504 0.000000449981 -1382.53697559100 -0.000000815962 -1382.53697565007 -0.000000059074 -1382.53697570268 -0.000000052607 -1382.53697570516 -0.000000002486 -1382.53697570530 -0.000000000132 -1382.53697570534 -0.000000000044 -1382.53697570535 -0.000000000008 -1382.53697571 19 1.379883557213e+03 -6.620932458979e+03 2.172818789920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46338871e+00 4.60212278e-01 -1.33283206e+00 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 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.074991207 0.002503994 -0.025260481 0.028568496 0.042366818 0.009646648 0.015647647 -0.039983432 -0.076836623 0.072802812 0.152751285 0.016073184 0.041781096 -0.125146929 0.094289453 -0.028831300 0.023995705 -0.012973310 -0.013500612 -0.051851849 0.006460765 0.027448846 0.004217327 0.001641498 0.002595644 -0.018902388 -0.008839055 0.007040629 0.009880777 -0.004010895 -0.003674786 -0.020952540 0.007061911 0.003895787 -0.006248587 -0.002394092 -0.027616298 -0.010048287 -0.002002157 -0.045257558 0.004311853 -0.004936467 0.007561957 0.013043425 -0.006194865 0.005677447 -0.002624554 -0.001718132 -0.048020068 0.004392818 -0.003053582 0.003135705 0.008920091 -0.004684333 0.009941570 -0.018491361 0.009377044 0.046379636 0.015030710 0.005416961 -0.007942264 0.005938221 -0.000352286 -0.006908897 0.007144711 0.003566620 -0.004774475 0.003086149 0.001453745 0.002591126 -0.003772694 0.002617394 0.005321474 0.003974435 0.000447059 0.006686106 -0.002743732 0.002098431 -0.008627926 0.000309557 -0.001966508 -0.007732899 0.000634710 0.000701195 0.001308548 0.004035183 -0.004116618 -0.010506237 -0.005771414 -0.001512505 0.152751285 0.031212433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.63358895444 -1382.63359817237 -0.000009217928 -1382.63359816659 0.000000005777 -1382.63359823887 -0.000000072280 -1382.63359828193 -0.000000043055 -1382.63359829355 -0.000000011626 -1382.63359829440 -0.000000000843 -1382.63359829446 -0.000000000065 -1382.63359829448 -0.000000000018 -1382.63359829454 -0.000000000057 -1382.63359829 10 1.377277287594e+03 -6.502474480360e+03 2.115749219836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.325916 -18.838436 -18.807283 -18.794104 -18.793929 -18.789748 -18.789658 -14.117824 -14.096233 -10.070131 -10.054308 -9.997573 -9.993966 -9.979534 -9.962372 -9.962251 -9.951441 -9.949826 -9.947338 -9.911318 -7.916435 -5.936016 -5.935122 -5.933559 -1.043260 -1.024353 -1.008751 -0.983457 -0.964183 -0.922803 -0.905708 -0.852290 -0.812571 -0.752613 -0.743499 -0.731509 -0.681210 -0.657919 -0.642407 -0.615241 -0.577334 -0.575375 -0.533415 -0.498101 -0.491331 -0.487185 -0.482956 -0.475521 -0.462111 -0.445398 -0.435171 -0.426056 -0.421175 -0.417045 -0.409905 -0.406653 -0.400776 -0.394145 -0.386229 -0.372236 -0.369575 -0.360289 -0.355483 -0.354215 -0.346127 -0.304341 -0.301790 -0.291887 -0.291021 -0.279283 -0.268974 -0.266119 -0.264163 -0.259628 -0.251333 -0.247520 -0.238908 -0.140571 -0.126540 -0.101861 -0.073671 -0.069671 -0.041216 -0.012540 -0.008705 0.008221 0.014041 0.042721 0.045262 0.060206 0.071857 0.080624 0.090938 0.107473 0.108369 0.119002 0.131533 0.135749 0.146312 0.149887 0.155535 0.159874 0.166302 0.180434 0.188498 0.201970 0.206328 0.214652 0.219166 0.227272 0.235750 0.244148 0.261046 0.265174 0.268651 0.281691 0.303210 0.307777 0.321189 0.326120 0.333452 0.337616 0.338750 0.345829 0.358995 0.360330 0.368195 0.374354 0.381117 0.384106 0.394398 0.401625 0.409415 0.429970 0.434203 0.443030 0.453806 0.462046 0.468791 0.472790 0.484788 0.509263 0.518949 0.522040 0.541680 0.560642 0.569430 0.572882 0.585590 0.588491 0.592194 0.601007 0.612253 0.619135 0.629422 0.648942 0.659952 0.683692 0.699587 0.702146 0.718494 0.730799 0.746759 0.764739 0.770752 0.777025 0.784416 0.793666 0.797668 0.798816 0.813985 0.834399 0.839729 0.857989 0.870474 0.878168 0.897492 0.916174 0.927934 0.961673 0.972399 1.003052 1.017035 1.025270 1.052114 1.063416 1.075883 1.086713 1.098787 1.139603 1.163527 1.197115 1.282967 1.298421 1.305172 1.356709 1.366213 1.387005 1.424163 1.477378 1.553585 1.589011 1.643261 1.677116 5.003203 5.043336 5.077164 7.307554 22.254110 22.301644 22.410703 22.506284 22.538243 22.550044 22.610153 22.616328 22.628222 22.685131 22.753110 31.437351 31.485187 41.348824 41.405325 41.423076 41.443368 41.501225 41.512554 191.540930 121.098358 29.116358 29.119331 29.116733 29.117010 29.118341 29.118379 22.044586 22.046331 15.957030 15.956720 15.953285 15.955701 15.952605 15.953717 15.955591 15.954150 15.953447 15.953953 15.955423 18.407961 17.470605 17.476532 17.477143 2.478229 2.139834 2.582884 2.497520 2.848195 2.776769 2.869364 1.750273 1.772277 1.769184 1.723302 1.754749 1.975032 1.767467 1.958095 1.774198 1.735848 1.822152 1.645066 1.667665 1.775280 1.362369 1.862221 2.030043 1.532882 1.510187 2.374692 1.438538 1.863902 2.084200 1.351253 1.876046 1.689404 1.638669 1.244866 2.028643 2.331503 1.825759 1.165164 1.344639 1.483818 2.301981 2.032814 1.686299 2.159021 2.241533 2.221695 2.281919 2.221711 1.605793 2.476816 2.290456 1.767133 2.081110 3.218592 2.161811 1.459733 2.499028 2.549126 2.356894 2.800315 3.033210 1.712234 2.234352 1.531399 1.705717 1.651173 1.586378 1.304501 2.156035 2.229593 1.322260 1.759101 1.797857 1.720332 1.367228 1.694794 1.191091 1.561457 1.486816 1.535884 1.519024 1.581411 1.236514 1.333286 2.354649 1.729111 1.482187 1.396899 1.588602 1.403157 1.534684 1.425266 1.457281 1.731415 1.694448 1.803819 2.056785 1.772133 2.007914 1.931560 2.391093 2.106470 1.867110 1.840979 2.558777 1.975808 2.462456 2.127710 2.247702 2.233889 1.830452 2.383007 2.311458 2.799771 2.223331 1.845644 2.663074 2.652318 2.797791 2.370727 2.352492 2.294568 2.562869 2.779971 3.068556 2.668105 2.344533 2.352024 2.339937 2.423209 2.273585 2.267482 2.444613 2.480127 2.463070 2.629670 2.533425 2.395130 2.632666 2.420783 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74108 1.22732 0.97823 1.00466 1.16319 0.54450 1.79841 1.79645 1.79497 0.20887 0.20794 0.21005 0.71824 0.70532 0.66276 0.50188 0.28539 0.45939 1.13255 0.85912 0.98052 0.85343 1.27624 1.07993 1.01451 0.38308 0.25464 0.34329 1.13266 0.85919 0.96532 0.95938 1.07148 1.28948 0.97528 0.37783 0.55057 0.38573 1.13289 0.85885 0.98482 1.01184 1.17599 0.87847 1.20078 0.46389 0.31213 0.47971 1.13289 0.85885 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AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000106978 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H10N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1924999999998 0 1 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19048.inp" -scrdir="/scratch/" chk=000106978-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 000106978 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000025 0.057040 0.012434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.8143614447 228 532 228 77 77 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 30 30 30 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 0 288.1924999999998 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.923900 0.000000 1.859159 7.688719 0.000000 1.617495 7.126743 2.825635 0.000000 1.618223 7.848445 2.825619 2.811324 0.000000 10.483387 5.359680 10.664914 11.300528 11.081596 0.000000 9.501520 6.042205 9.479757 10.583256 9.917472 2.338643 0.000000 6.065482 2.401246 6.526495 6.789844 6.800289 4.535174 4.287999 0.000000 6.909782 3.568765 7.144866 7.833195 7.502537 3.599064 2.916970 1.407433 0.000000 4.632499 3.045583 5.167340 5.414991 5.401143 5.911909 5.338641 1.433953 2.463411 0.000000 4.144780 4.328844 4.712824 5.270085 4.536618 6.547716 5.529972 2.491947 2.991575 1.430265 0.000000 8.353389 2.520413 8.808734 8.928017 9.108106 2.839871 3.833081 2.348897 2.370678 3.757163 4.771471 0.000000 7.004106 1.249191 7.596438 7.471018 7.833473 4.298551 4.800167 1.444292 2.373643 2.576699 3.785878 1.530988 0.000000 1.869729 5.210749 2.762998 2.864836 2.866455 8.630497 7.758650 4.195819 5.075874 2.762885 2.436576 6.491513 5.173174 0.000000 4.117854 3.007503 4.686728 4.533998 5.230458 6.863023 6.521116 2.436289 3.645477 1.418673 2.488777 4.446728 3.048239 2.393800 0.000000 2.812574 5.269477 3.510437 4.101878 3.142853 7.943179 6.844415 3.756984 4.360303 2.428427 1.416686 6.086222 4.954376 1.400815 2.822610 0.000000 8.141461 3.597660 8.407245 8.962273 8.769542 2.351478 2.451383 2.209011 1.330938 3.562309 4.252136 1.505819 2.365671 6.284053 4.579756 5.636604 0.000000 2.816209 4.267448 3.518487 3.144598 4.104522 8.208021 7.671257 3.737618 4.843677 2.453348 2.886089 5.843194 4.430290 1.401308 1.406730 2.473315 5.895231 0.000000 5.328227 5.093495 5.822848 6.593509 5.358323 6.117898 4.800944 3.012719 2.894319 2.600015 1.515499 4.893667 4.306949 3.815709 3.898845 2.527198 4.061409 4.400340 0.000000 9.328154 5.022624 9.450358 10.259554 9.863844 1.409483 1.249148 3.618695 2.434644 4.876947 5.347897 2.665998 3.815624 7.505765 5.959986 6.728017 1.477571 7.228574 4.845784 0.000000 8.974850 2.900097 9.311957 9.451618 9.860072 2.856854 4.228902 3.124016 3.136843 4.469225 5.607660 1.104164 2.188752 7.134132 4.934065 6.866140 2.187768 6.337810 5.845200 3.028804 0.000000 9.003845 2.900128 9.614688 9.556159 9.652404 2.906768 4.217622 3.110918 3.130750 4.465712 5.362265 1.104385 2.184577 7.158873 5.197806 6.689722 2.188316 6.562339 5.323796 3.037607 1.767752 0.000000 4.981974 2.447785 5.486119 5.137536 6.202020 6.707321 6.705107 2.639146 3.904606 2.177863 3.470526 4.150578 2.750552 3.391083 1.091695 3.914190 4.575324 2.166084 4.774714 5.988066 4.434818 4.924823 0.000000 2.911881 6.275368 3.569398 4.397210 2.676733 8.609815 7.305629 4.664226 5.081480 3.432377 2.182629 6.951017 5.908649 2.167749 3.916738 1.094803 6.372773 3.451714 2.728235 7.336979 7.784008 7.497362 5.008331 0.000000 2.939915 4.742709 3.596075 2.705069 4.423761 9.017786 8.611885 4.623876 5.785021 3.454494 3.979301 6.558962 5.112404 2.180128 2.188957 3.459273 6.755214 1.093520 5.492970 8.113240 6.935445 7.282734 2.522182 4.343733 0.000000 5.206067 6.026336 5.773204 6.579791 4.908337 7.092054 5.650792 4.071726 3.986537 3.480604 2.160837 5.951658 5.330125 3.997260 4.636597 2.606851 5.123143 4.865971 1.102476 5.814872 6.927064 6.307981 5.601312 2.353572 5.929924 0.000000 6.107054 4.711849 6.774229 7.242165 6.135538 5.556812 4.505309 2.849120 2.705895 2.852136 2.179865 4.342743 3.902328 4.521254 4.208503 3.342750 3.620573 4.916069 1.104494 4.405858 5.382489 4.576779 4.938770 3.623382 5.989468 1.787837 0.000000 5.925678 5.509019 6.101746 7.249104 6.028413 5.670773 4.046151 3.192302 2.620512 3.028431 2.175895 4.882830 4.549913 4.419145 4.348747 3.181558 3.775414 4.937978 1.102946 4.307632 5.746053 5.413458 5.147670 3.358116 6.018399 1.792553 1.767634 0.000000 2.362264 8.634940 1.001643 3.040006 3.040639 11.656989 10.430868 7.524921 8.138628 6.157681 5.663899 9.807430 8.581743 3.663786 5.640648 4.405147 9.405434 4.412357 6.720186 10.433183 10.302985 10.608993 6.407139 4.323808 4.351329 6.578591 7.683822 7.000666 0.000000 11.281285 6.354061 11.388476 12.161311 11.829627 0.994959 2.420661 5.430034 4.374798 6.768455 7.304138 3.834065 5.281258 9.446155 7.764541 8.693702 3.221988 9.085741 6.747357 1.974377 3.806694 3.848242 7.643641 9.296913 9.915327 7.667340 6.205683 6.200835 12.370638 0.000000 C11H10N2O6S 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 0 288.1924999999998 AuxInfo=1/0/N:19,18,15,16,12,11,14,17,10,13,20,9,8,2,6,7,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,18.1,19.1/rA:30SO1OO1O1OO1NN2C3C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s8;s10;;s2s8s12;s1;s10;s11s14;s9s12;s14s15;s11;s6s7s17;s12;s12;s15;s16;s18;s19;s19;s19;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7949495 0.1261731 0.1153406 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= 10440 NPrTT= 53750 LenC2= 8652 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1381.83431316456 -1380.78345295322 1.050860211344 -1381.87069682509 -1.087243871875 -1381.82702616267 0.043670662424 -1382.55910484572 -0.732078683054 -1382.55315374796 0.005951097759 -1382.60998648263 -0.056832734667 -1382.62911148094 -0.019124998310 -1382.63280730326 -0.003695822320 -1382.63335235679 -0.000545053530 -1382.63347821959 -0.000125862794 -1382.63349747001 -0.000019250429 -1382.63349973358 -0.000002263570 -1382.63359779210 -0.000098058518 -1382.63359746208 0.000000330018 -1382.63359793671 -0.000000474622 -1382.63359805986 -0.000000123158 -1382.63359814215 -0.000000082282 -1382.63359814412 -0.000000001974 -1382.63359814473 -0.000000000609 -1382.63359814477 -0.000000000040 -1382.63359814480 -0.000000000028 -1382.63359814 22 1.377277301623e+03 -6.502474488591e+03 2.115749227378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788197. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 7.30D+02 1.69D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 3.32D+02 3.21D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 1.08D+00 1.48D-01. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 1.43D-03 6.47D-03. 82 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 6.48D-07 6.40D-05. 21 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 6.20D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 1.20D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.645 -8.610 176.160 0.802 5.148 106.715 517.674 -37.052 449.860 18.338 20.241 229.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.800S Thu Aug 3 18:17:36 2017 -88.32592 -18.83843 -18.80729 -18.79410 -18.79393 -18.78975 -18.78966 -14.11783 -14.09624 -10.07013 -10.05431 -9.99758 -9.99396 -9.97953 -9.96237 -9.96225 -9.95144 -9.94982 -9.94734 -9.91132 -7.91644 -5.93602 -5.93512 -5.93356 -1.04326 -1.02435 -1.00875 -0.98346 -0.96418 -0.92281 -0.90571 -0.85229 -0.81257 -0.75261 -0.74350 -0.73151 -0.68121 -0.65792 -0.64241 -0.61524 -0.57733 -0.57537 -0.53341 -0.49810 -0.49133 -0.48718 -0.48296 -0.47552 -0.46211 -0.44540 -0.43517 -0.42605 -0.42117 -0.41705 -0.40990 -0.40665 -0.40078 -0.39414 -0.38623 -0.37224 -0.36957 -0.36029 -0.35548 -0.35421 -0.34613 -0.30434 -0.30179 -0.29189 -0.29102 -0.27928 -0.26897 -0.26612 -0.26416 -0.25963 -0.25133 -0.24752 -0.23891 -0.14057 -0.12654 -0.10186 -0.07367 -0.06967 -0.04122 -0.01254 -0.00871 0.00820 0.01404 0.04272 0.04526 0.06021 0.07185 0.08063 0.09094 0.10747 0.10837 0.11901 0.13154 0.13575 0.14631 0.14989 0.15555 0.15986 0.16630 0.18043 0.18852 0.20197 0.20632 0.21464 0.21917 0.22728 0.23575 0.24415 0.26104 0.26520 0.26866 0.28169 0.30323 0.30780 0.32120 0.32612 0.33348 0.33763 0.33876 0.34583 0.35902 0.36033 0.36821 0.37435 0.38110 0.38412 0.39441 0.40165 0.40941 0.42997 0.43420 0.44303 0.45381 0.46204 0.46879 0.47279 0.48478 0.50925 0.51894 0.52204 0.54169 0.56063 0.56945 0.57288 0.58559 0.58849 0.59220 0.60101 0.61225 0.61914 0.62941 0.64896 0.65996 0.68370 0.69958 0.70214 0.71849 0.73081 0.74676 0.76474 0.77073 0.77702 0.78442 0.79366 0.79768 0.79880 0.81399 0.83439 0.83973 0.85798 0.87047 0.87817 0.89750 0.91616 0.92795 0.96169 0.97239 1.00308 1.01705 1.02528 1.05210 1.06343 1.07591 1.08672 1.09879 1.13959 1.16354 1.19711 1.28296 1.29842 1.30518 1.35671 1.36621 1.38699 1.42416 1.47738 1.55358 1.58899 1.64328 1.67711 5.00320 5.04335 5.07717 7.30756 22.25411 22.30164 22.41070 22.50629 22.53824 22.55005 22.61015 22.61633 22.62822 22.68514 22.75311 31.43735 31.48518 41.34882 41.40532 41.42308 41.44337 41.50123 41.51255 191.54093 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 S O O O O O O N N C C C C C C C C C C C H H H H H H H H H H 0.991241 -0.177335 -0.566872 -0.499331 -0.501287 -0.427732 -0.206963 -0.326924 0.019698 0.358123 0.352724 -0.614272 0.181582 -0.073334 -0.316558 -0.369882 0.107598 -0.255763 -0.780478 0.130988 0.300319 0.301164 0.284219 0.287725 0.287715 0.230461 0.226144 0.277798 0.383715 0.395519 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 O O O N N C C C C C C C C C C C 0.991241 -0.177335 -0.183157 -0.499331 -0.501287 -0.032213 -0.206963 -0.326924 0.019698 0.358123 0.352724 -0.012789 0.181582 -0.073334 -0.032340 -0.082157 0.107598 0.031953 -0.046076 0.130988 0.00000 2.48396148e+00 1.01580031e-02 3.49868057e-01 3.07645295e+02 -8.61006778e+00 1.76160321e+02 8.02281696e-01 5.14838580e+00 1.06715260e+02 -5.2444 -0.0009 0.0011 0.0014 2.1489 5.4161 24.8760 31.9750 43.7800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7344 31.9582 43.7745 51.6822 73.7150 101.6841 119.2717 128.6836 146.2336 169.5095 178.0307 183.0972 207.8672 216.9121 251.1242 262.9729 293.9908 303.0570 329.6655 339.1046 376.9119 396.1824 426.4469 438.3057 451.8551 458.4530 493.5337 534.4011 545.2668 566.6116 590.6046 602.6046 603.9335 617.0886 670.2952 696.9510 728.3431 746.3255 817.0602 831.0123 844.0442 882.6373 902.3428 925.6229 938.3101 964.1984 968.7872 1002.8484 1008.9246 1047.9746 1049.5301 1064.3997 1085.0631 1103.8985 1111.0587 1141.2100 1152.1579 1209.6810 1255.6302 1277.3652 1299.8412 1367.0791 1382.6785 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