Gaussian 09 GINC-KIMIK2026 CBGUSER 000225555 EM64L-G09RevD.01 9-Dec-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 268.05846099999985 0 1 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,1,2,5,4,3/E:(11,12)/CRV:14.4,15.1/rA:37ClClS1P4NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000225555.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 000225555 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 35 35 32 31 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 4 4 4 5 14 37 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 14 26 27 13 28 29 15 32 33 30 31 34 35 36 2.0223 2.0549 1.9049 1.7282 1.4937 1.037 1.5347 1.5347 1.1073 1.1072 1.5347 1.1075 1.1072 1.5347 1.1071 1.1072 1.5339 1.1075 1.1082 1.5345 1.1072 1.1071 1.538 1.107 1.1098 1.5353 1.1069 1.107 1.5271 1.1076 1.1076 1.1145 1.1175 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 1 1 1 2 2 3 4 4 14 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 14 14 26 10 10 10 13 13 28 12 12 12 15 15 32 5 5 5 11 11 30 13 13 13 34 34 35 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 3 5 3 5 5 14 37 37 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 15 32 33 32 33 33 11 30 31 30 31 31 34 35 36 35 36 36 96.5622 118.9914 100.2192 117.261 102.6286 117.591 118.5433 117.938 112.8939 111.3884 109.9164 109.954 109.8164 109.8356 105.7777 111.3421 109.8123 109.8344 109.9096 109.9989 105.7946 111.4172 109.9267 109.9035 109.8341 109.8225 105.7831 111.2148 109.7939 109.7168 110.1424 109.9801 105.8531 111.4236 109.8795 109.8942 109.8499 109.8577 105.7817 110.6827 109.9748 110.0929 110.6007 109.6441 105.7319 111.4845 109.9827 109.9733 109.7688 109.7626 105.7074 111.71 109.8698 109.8628 109.7027 109.6982 105.8278 108.2072 112.1492 110.0225 110.0175 109.2894 107.1294 111.6208 111.1819 111.6275 107.4012 107.37 107.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 2 2 3 3 4 4 4 37 37 37 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 12 12 12 32 32 32 33 33 33 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 37 14 37 14 37 11 30 31 11 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 5 30 31 5 30 31 5 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 157.2792 -60.5602 -103.5492 38.6114 26.7454 168.9061 -166.0443 72.4254 -46.7046 49.992 -71.5383 169.3317 179.9889 -58.0476 57.8973 -58.0632 63.9003 179.8452 57.9908 179.9543 -64.1008 -179.9985 -58.0018 58.0354 57.9957 179.9924 -63.9704 -57.9319 64.0648 -179.8981 179.9226 -57.9174 58.0201 58.0155 -179.8245 -63.887 -58.0811 64.079 -179.9836 179.9914 -58.02 57.9827 57.941 179.9297 -64.0676 -57.9957 63.993 179.9957 179.8647 57.3589 -58.7544 57.9068 -64.599 179.2876 -58.3859 179.1083 62.9949 179.9882 -58.0138 58.0047 57.9825 179.9805 -64.0011 -57.982 64.016 -179.9656 178.027 -59.1367 58.2258 -59.8329 63.0034 -179.6341 56.3817 179.218 -63.4195 179.998 58.01 -58.0246 57.8765 -64.1115 179.8539 -57.8968 -179.8848 64.0805 60.0807 179.9876 -60.0916 -177.8353 -57.9284 61.9924 -61.9913 57.9156 177.8364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 52380 LenC2= 8146 LenP2D= 24192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.28D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00137 0.00261 0.00276 0.00301 0.00307 0.00309 0.00314 0.00323 0.00404 0.00420 0.00706 0.03406 0.03410 0.03418 0.03430 0.03440 0.03483 0.03505 0.03591 0.04345 0.04751 0.04768 0.04771 0.04773 0.04782 0.04798 0.04803 0.04816 0.05410 0.05482 0.05561 0.08189 0.08282 0.08394 0.08402 0.08412 0.08420 0.08435 0.08438 0.09468 0.10060 0.11300 0.12083 0.12163 0.12244 0.12248 0.12268 0.12273 0.12282 0.12285 0.12585 0.14052 0.14715 0.15999 0.16009 0.16037 0.19019 0.20983 0.21650 0.21904 0.21906 0.21910 0.21916 0.21928 0.21943 0.21970 0.24057 0.24138 0.24810 0.26059 0.28943 0.28980 0.28997 0.29008 0.29013 0.29046 0.29194 0.29547 0.30497 0.32068 0.32137 0.32235 0.32637 0.32800 0.32850 0.32852 0.32858 0.32870 0.32884 0.32898 0.32902 0.32904 0.32906 0.32909 0.32916 0.32925 0.32928 0.33132 0.33903 0.34137 0.34198 0.35084 0.37021 0.42294 RFO step: Lambda=-4.89669432D-09. 1 2 0.00066761 0.00000022 0.00000063 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.29860 4.34854 3.85637 3.22194 2.80171 1.93817 2.92015 2.92034 2.09760 2.09787 2.92048 2.09712 2.09792 2.92050 2.09808 2.09792 2.92162 2.09680 2.09640 2.92052 2.09790 2.09818 2.91343 2.09826 2.09134 2.92143 2.09817 2.09819 2.91795 2.09630 2.09605 2.09643 2.08854 2.09100 2.08924 2.09099 1.70460 2.09025 1.71933 1.99724 1.86269 2.04082 2.17607 2.02898 2.04564 1.97402 1.90768 1.90916 1.90840 1.90588 1.85492 1.97590 1.90637 1.90615 1.90898 1.90700 1.85558 1.97865 1.90595 1.90861 1.90611 1.90629 1.85410 1.96365 1.90624 1.90878 1.91406 1.90939 1.85875 1.97685 1.90717 1.90799 1.90752 1.90608 1.85422 1.95380 1.90335 1.92115 1.91155 1.90388 1.86812 1.97845 1.90734 1.90916 1.90524 1.90573 1.85376 1.97136 1.90495 1.90505 1.91218 1.91217 1.85445 1.91674 1.92958 1.88419 1.92339 1.92738 1.88196 1.93696 1.94714 1.93661 1.88130 1.87770 1.88133 2.79423 -0.62706 -1.73126 1.13063 0.53024 -2.89105 -2.69679 1.46028 -0.59445 0.72692 -1.39920 2.82926 3.09388 -1.05770 0.96497 -1.05877 1.07283 3.09550 0.96552 3.09712 -1.16340 3.10972 -1.04398 0.97806 0.97959 3.10908 -1.15208 -1.04327 1.08622 3.10825 3.11179 -1.04166 0.98620 0.98164 3.11138 -1.14394 -1.04296 1.08678 3.11464 3.10398 -1.04824 0.97427 0.97457 3.10554 -1.15513 -1.04626 1.08471 3.10722 3.09987 0.98182 -1.06270 0.97456 -1.14348 3.09518 -1.05808 3.10706 1.06253 3.12504 -1.02889 0.99383 0.99427 3.12352 -1.13694 -1.02737 1.10189 3.12460 -3.13948 -1.00967 1.06773 -1.02617 1.10364 -3.10214 1.01318 -3.14020 -1.06280 3.12759 0.99599 -1.02393 0.99716 -1.13444 3.12883 -1.02247 3.12911 1.10919 1.04148 3.13980 -1.04527 -3.11416 -1.01585 1.08227 -1.08618 1.01213 3.11025 0.00001 0.00003 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00044 -0.00041 -0.00036 -0.00033 -0.00038 -0.00035 0.00034 0.00034 0.00030 0.00031 0.00031 0.00027 0.00009 0.00008 0.00007 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 0.00012 0.00015 0.00013 0.00016 0.00018 0.00016 0.00014 0.00017 0.00015 -0.00042 -0.00038 -0.00037 -0.00040 -0.00037 -0.00035 -0.00040 -0.00036 -0.00035 0.00032 0.00030 0.00031 0.00030 0.00028 0.00029 0.00031 0.00029 0.00030 -0.00017 -0.00021 -0.00021 -0.00020 -0.00024 -0.00024 -0.00021 -0.00024 -0.00024 0.00007 0.00009 0.00008 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 -0.00040 -0.00034 -0.00037 -0.00036 -0.00030 -0.00033 -0.00037 -0.00031 -0.00034 0.00017 0.00017 0.00015 0.00015 0.00015 0.00014 0.00016 0.00016 0.00014 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 4.29865 4.34875 3.85638 3.22194 2.80169 1.93818 2.92016 2.92035 2.09758 2.09787 2.92048 2.09712 2.09792 2.92050 2.09808 2.09792 2.92163 2.09680 2.09639 2.92052 2.09789 2.09818 2.91346 2.09826 2.09133 2.92143 2.09817 2.09818 2.91796 2.09630 2.09605 2.09644 2.08854 2.09100 2.08924 2.09098 1.70467 2.09015 1.71935 1.99719 1.86268 2.04089 2.17607 2.02898 2.04564 1.97398 1.90768 1.90917 1.90839 1.90590 1.85493 1.97592 1.90635 1.90616 1.90897 1.90700 1.85558 1.97868 1.90594 1.90859 1.90611 1.90628 1.85410 1.96363 1.90626 1.90878 1.91409 1.90937 1.85875 1.97683 1.90718 1.90800 1.90751 1.90609 1.85422 1.95379 1.90337 1.92114 1.91157 1.90386 1.86811 1.97847 1.90735 1.90915 1.90524 1.90572 1.85376 1.97134 1.90496 1.90506 1.91218 1.91216 1.85445 1.91672 1.92965 1.88419 1.92337 1.92736 1.88196 1.93696 1.94714 1.93660 1.88130 1.87770 1.88133 2.79379 -0.62747 -1.73162 1.13030 0.52986 -2.89140 -2.69645 1.46061 -0.59415 0.72723 -1.39889 2.82953 3.09397 -1.05762 0.96504 -1.05872 1.07287 3.09553 0.96559 3.09718 -1.16335 3.10984 -1.04383 0.97819 0.97975 3.10926 -1.15191 -1.04313 1.08639 3.10840 3.11137 -1.04204 0.98583 0.98124 3.11101 -1.14430 -1.04335 1.08642 3.11430 3.10429 -1.04794 0.97458 0.97487 3.10582 -1.15484 -1.04595 1.08500 3.10752 3.09969 0.98161 -1.06291 0.97436 -1.14372 3.09494 -1.05829 3.10681 1.06229 3.12511 -1.02880 0.99391 0.99435 3.12362 -1.13686 -1.02730 1.10198 3.12469 -3.13988 -1.01001 1.06736 -1.02653 1.10334 -3.10248 1.01281 -3.14051 -1.06314 3.12776 0.99615 -1.02378 0.99731 -1.13429 3.12896 -1.02232 3.12927 1.10934 1.04161 3.13993 -1.04514 -3.11403 -1.01572 1.08240 -1.08605 1.01226 3.11038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.004194 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 4 4 4 5 14 37 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 14 26 27 13 28 29 15 32 33 30 31 34 35 36 2.2747 2.3011 2.0407 1.705 1.4826 1.0256 1.5453 1.5454 1.11 1.1101 1.5455 1.1097 1.1102 1.5455 1.1103 1.1102 1.5461 1.1096 1.1094 1.5455 1.1102 1.1103 1.5417 1.1104 1.1067 1.546 1.1103 1.1103 1.5441 1.1093 1.1092 1.1094 1.1052 1.1065 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 1 1 1 2 2 3 4 4 14 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 14 14 26 10 10 10 13 13 28 12 12 12 15 15 32 5 5 5 11 11 30 13 13 13 34 34 35 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 3 5 3 5 5 14 37 37 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 15 32 33 32 33 33 11 30 31 30 31 31 34 35 36 35 36 36 97.6662 119.7623 98.5106 114.4335 106.7244 116.9305 124.6794 116.252 117.2063 113.1028 109.3023 109.3865 109.3431 109.1987 106.2791 113.2107 109.2268 109.2145 109.3763 109.2632 106.3169 113.3684 109.203 109.355 109.2118 109.2226 106.2321 112.5088 109.2196 109.3652 109.6678 109.4 106.4984 113.2654 109.2727 109.3196 109.2931 109.2102 106.2388 111.9443 109.0539 110.0739 109.5239 109.0846 107.0354 113.3571 109.2828 109.3871 109.1623 109.1902 106.2127 112.9505 109.1455 109.1514 109.5598 109.5593 106.2521 109.8209 110.5569 107.956 110.2023 110.431 107.8284 110.9794 111.563 110.9597 107.7906 107.5843 107.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 1 2 2 3 3 4 4 4 37 37 37 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 12 12 12 32 32 32 33 33 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 14 37 14 37 14 37 11 30 31 11 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 5 30 31 5 30 31 5 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 160.0978 -35.9277 -99.194 64.7806 30.3807 -165.6448 -154.5148 83.6677 -34.0595 41.6493 -80.1682 162.1046 177.2663 -60.6019 55.2885 -60.6632 61.4686 177.3589 55.3203 177.452 -66.6576 178.1739 -59.8154 56.0385 56.1263 178.137 -66.0091 -59.7748 62.2359 178.0898 178.2922 -59.6827 56.5053 56.2439 178.269 -65.543 -59.7571 62.268 178.456 177.8447 -60.0596 55.8215 55.8389 177.9346 -66.1843 -59.9462 62.1495 178.0306 177.6093 56.2541 -60.8884 55.8384 -65.5168 177.3408 -60.6236 178.0212 60.8787 179.0517 -58.9509 56.9423 56.9673 178.9648 -65.1421 -58.864 63.1334 179.0266 -179.8789 -57.8499 61.1765 -58.7951 63.2339 -177.7397 58.0509 -179.9201 -60.8937 179.1977 57.066 -58.6669 57.1331 -64.9987 179.2685 -58.5833 179.2849 63.5521 59.6726 179.8971 -59.8896 -178.4283 -58.2038 62.0095 -62.2336 57.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.05846099999985 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,1,2,5,4,3/E:(11,12)/CRV:14.4,15.1/rA:37ClClS1P4NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043320 0.000000 3.384112 3.381816 0.000000 2.022275 2.054851 1.904863 0.000000 2.883804 2.960040 3.108784 1.728190 0.000000 9.024326 8.826349 8.072403 7.807116 6.317548 0.000000 7.642339 7.613950 7.080574 6.574200 4.987944 1.534660 0.000000 10.142495 10.106766 9.473658 9.096082 7.523247 1.534672 2.535395 0.000000 6.588988 6.337672 5.655211 5.279065 3.824518 2.534713 1.534694 3.899785 0.000000 11.503912 11.336554 10.546047 10.339603 8.835523 2.535866 3.900528 1.534704 5.070579 0.000000 5.179105 5.166517 4.837627 4.072394 2.456048 3.897321 2.532135 5.067529 1.533867 6.394556 0.000000 12.657068 12.616950 11.926185 11.624270 10.058994 3.900685 5.071186 2.535792 6.397144 1.534466 7.603321 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15.245913 13.706771 7.362245 8.668129 6.098208 9.941065 4.781645 11.234861 3.539829 2.204864 12.498721 1.105581 7.463682 7.470507 8.799117 8.766886 6.252234 6.274652 10.018111 10.023881 4.936296 4.943055 11.299766 11.354838 3.814402 3.822229 12.551703 12.618410 2.531432 2.530018 1.787241 0.000000 15.387410 15.659042 14.928868 14.470288 12.858055 6.713318 7.855519 5.316493 9.221769 4.279660 10.402607 2.843226 2.197951 11.737543 1.106505 7.066849 6.819039 8.016891 7.750942 5.181388 5.522584 9.284034 9.491131 4.810730 4.462054 10.310860 10.553387 2.609335 3.174095 11.774900 12.001793 2.547286 3.108196 1.785637 1.787256 0.000000 2.963479 3.454346 4.111353 2.346453 1.025637 6.563794 5.122070 7.659565 4.147386 9.070174 2.660940 10.219270 11.608441 2.154175 12.781711 6.913025 6.751448 5.219296 5.033556 7.602236 7.712806 4.427598 4.672438 9.327033 9.213734 2.479159 2.867741 10.173388 10.259529 2.658578 3.002842 11.721992 11.806300 12.857348 13.747165 12.781317 0.000000 1.0216375 0.0627611 0.0623638 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= 202 203 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 52380 LenC2= 8040 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.28D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 199 200 201 201 201 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2106.97032596020 -2107.05120635128 -0.080880391076 -2107.38998915027 -0.338782798993 -2107.44709884070 -0.057109690426 -2107.46206983839 -0.014970997694 -2107.46689019391 -0.004820355514 -2107.46751538261 -0.000625188702 -2107.46768707736 -0.000171694754 -2107.46770449665 -0.000017419288 -2107.46771072499 -0.000006228338 -2107.46754260244 0.000168122549 -2107.46754293259 -0.000000330152 -2107.46754287594 0.000000056647 -2107.46754295903 -0.000000083086 -2107.46754296113 -0.000000002101 -2107.46754296140 -0.000000000268 -2107.46754296140 0.000000000004 -2107.46754296142 -0.000000000027 -2107.46754296 18 2.101311009212e+03 -7.764385138845e+03 2.164629399377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57124776e+00 -4.05507681e-01 4.93142580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 16 15 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035331065 -0.058449689 -0.038908480 -0.031773209 0.002112436 0.067729562 -0.001364710 0.064180020 -0.033554315 0.058624313 -0.015659100 0.008007011 0.011093656 0.011710311 0.004778850 0.000053715 -0.006060850 -0.000765590 -0.000512682 0.005450780 0.000238219 -0.000178580 0.006271442 0.000584951 -0.000321640 -0.003454758 0.000367105 0.000299457 -0.006176910 -0.000736961 -0.003299975 0.002590043 -0.003675079 0.001103564 0.005911369 0.000591996 0.001134618 -0.000358754 -0.000109263 0.001712429 -0.003814148 -0.004947477 0.005849038 0.002289273 0.000120084 -0.000095214 0.000010288 -0.001907161 -0.000018018 -0.000251931 0.001993959 -0.000117338 0.000442945 -0.001649602 0.000052267 -0.000076425 0.002077155 0.000007833 -0.000176024 0.002071219 -0.000077213 0.000232731 -0.001935230 0.000297097 -0.000251868 0.001686141 -0.000156284 -0.000585216 -0.001374823 -0.000040271 0.000149858 -0.002009475 0.000037006 -0.000177839 0.002039049 -0.000056950 0.000133345 0.003146151 -0.001287554 0.002440253 0.000600629 0.000043761 -0.000289485 0.002242527 -0.000040482 0.000140912 -0.002190951 -0.000852023 -0.001328067 -0.001193630 -0.002978748 -0.007003652 0.004852318 -0.000881591 -0.000145114 0.001233003 -0.000897201 0.000021941 -0.001194055 -0.000582509 -0.003133492 -0.006063886 0.006267540 0.003286738 0.000279986 -0.000416505 -0.004393687 0.005291575 -0.005296532 0.004412322 -0.007715514 0.067729562 0.014004585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2107.51134037168 -2107.51134934215 -0.000008970469 -2107.51134816553 0.000001176612 -2107.51134959545 -0.000001429920 -2107.51134959402 0.000000001429 -2107.51134961939 -0.000000025368 -2107.51134961985 -0.000000000455 -2107.51134961987 -0.000000000026 -2107.51134961995 -0.000000000079 -2107.51134962 9 2.100209978641e+03 -7.663799157798e+03 2.115089146828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 -100.712135 -100.699775 -88.100631 -76.514003 -14.060459 -9.963548 -9.920356 -9.909873 -9.901405 -9.895865 -9.892397 -9.889817 -9.889633 -9.888079 -9.880736 -9.190201 -9.177815 -7.701065 -7.015969 -7.003055 -7.002739 -7.002261 -6.990479 -6.990390 -6.485106 -5.727692 -5.714153 -5.712842 -4.702110 -4.700767 -4.700499 -0.881948 -0.775232 -0.744677 -0.737564 -0.726636 -0.706467 -0.697098 -0.671332 -0.635769 -0.596599 -0.563982 -0.556544 -0.531765 -0.518828 -0.512507 -0.477407 -0.449264 -0.442111 -0.429932 -0.414567 -0.398589 -0.386786 -0.383846 -0.380352 -0.373547 -0.361191 -0.359281 -0.354009 -0.333267 -0.328962 -0.314412 -0.309614 -0.307254 -0.293556 -0.292271 -0.290809 -0.289574 -0.281777 -0.281548 -0.280983 -0.275058 -0.272661 -0.264564 -0.253582 -0.246695 -0.236706 -0.161870 -0.096600 -0.041731 -0.002140 0.056707 0.065751 0.073703 0.080859 0.087030 0.092711 0.103550 0.112094 0.121736 0.126886 0.129053 0.143906 0.145172 0.148686 0.152730 0.165009 0.166851 0.168474 0.174690 0.177435 0.180112 0.184922 0.189020 0.191785 0.201910 0.204423 0.218231 0.221361 0.223407 0.233959 0.239607 0.254990 0.259211 0.265769 0.277109 0.285878 0.290536 0.294886 0.301222 0.306764 0.313713 0.330853 0.331663 0.336627 0.343257 0.368676 0.372544 0.375487 0.387887 0.398861 0.415656 0.422956 0.428888 0.433559 0.446747 0.457982 0.463504 0.470230 0.488013 0.496545 0.498552 0.505106 0.511496 0.530686 0.543170 0.543897 0.557353 0.560960 0.595630 0.608950 0.610181 0.641255 0.645949 0.693031 0.699293 0.707472 0.726468 0.756795 0.774105 0.797177 0.825930 0.842875 0.853407 0.876199 0.901865 0.938380 0.940923 0.958840 0.970329 0.973423 0.979394 0.986924 1.010017 1.010690 1.020519 1.073986 1.082214 1.086887 1.111818 1.119663 1.124569 1.137371 1.154934 1.162719 1.164796 1.167012 1.179883 1.196025 1.236053 1.296785 1.304371 1.380079 1.456844 1.543008 4.518450 4.551756 4.642873 5.088473 5.101634 5.166021 5.832543 5.864856 5.874641 5.886103 5.889245 5.926218 6.168988 7.241378 8.549733 8.567708 22.465652 22.518650 22.556700 22.585284 22.611402 22.633665 22.652018 22.667746 22.679425 22.685912 31.403583 166.523531 191.426014 217.403877 217.431718 137.017160 137.017184 121.096250 106.132580 22.047517 15.959265 15.957582 15.958144 15.958086 15.958092 15.958127 15.958150 15.958958 15.958265 15.957720 21.398898 21.398947 18.393062 20.479940 20.480650 20.497961 20.498669 20.497910 20.497971 15.606916 17.448193 17.469378 17.470967 14.671051 14.677529 14.673646 1.919684 2.441351 1.544555 3.115035 1.455308 1.894051 2.056273 1.487594 1.510103 1.518124 1.707143 1.821198 1.349396 1.261547 1.213720 1.517753 1.037193 1.712016 0.910268 1.023640 1.334802 1.382596 1.191203 1.197466 1.929200 1.303646 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0.62138 0.85620 0.87975 0.91627 0.04603 0.14210 0.20751 1.17431 0.81421 0.72363 0.61924 0.85844 0.87834 0.91457 0.04861 0.14397 0.20607 1.17430 0.81423 0.72346 0.62381 0.85246 0.88226 0.91948 0.04668 0.14065 0.19869 1.17431 0.81422 0.72385 0.61847 0.85899 0.87803 0.91438 0.04670 0.14346 0.20116 1.17430 0.81421 0.72501 0.62329 0.84826 0.88181 0.92788 0.04366 0.13955 0.20291 1.17432 0.81424 0.72489 0.61206 0.85831 0.87709 0.91389 0.03982 0.13964 0.19871 1.17431 0.81428 0.72447 0.60732 0.85264 0.87968 0.91651 0.04760 0.14228 0.19765 1.17437 0.81422 0.73566 0.62078 0.77676 0.87647 0.96151 0.01680 0.11470 0.21260 1.17426 0.81436 0.72495 0.68438 0.88353 0.89934 0.91592 0.16796 0.19864 0.23231 0.51364 0.28918 0.51370 0.29164 0.51359 0.28655 0.51359 0.29150 0.51370 0.29379 0.51373 0.29194 0.51320 0.28845 0.51301 0.28415 0.51361 0.29512 0.51362 0.29639 0.51289 0.29117 0.51183 0.25763 0.51352 0.29872 0.51352 0.29792 0.51271 0.24864 0.51023 0.24267 0.51414 0.29104 0.51418 0.29024 0.51091 0.27917 0.51134 0.27251 0.51092 0.27939 0.48196 0.15106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl S P N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.150570 -0.164076 -0.128354 0.451172 -0.657890 -0.385326 -0.381438 -0.381385 -0.376024 -0.373565 -0.380895 -0.352951 -0.356744 -0.303884 -0.695649 0.197179 0.194663 0.199857 0.194908 0.192506 0.194328 0.198342 0.202837 0.191270 0.189992 0.195945 0.230536 0.187764 0.188562 0.238653 0.247095 0.194813 0.195585 0.209921 0.216154 0.209686 0.366981 0.00000 2.27513088e+00 -2.45489286e-01 3.69714580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7828 -0.6240 0.9397 5.8918 -174.6571 -125.9418 -126.9770 2.9918 -3.1131 -1.6069 -32.1318 16.5835 15.5483 2.9918 -3.1131 -1.6069 837.5900 3.1562 45.4538 165.0795 -1.7466 21.8285 183.0699 1.9438 18.0284 5.5650 -24887.8454 -817.5608 -687.7001 18.5782 -188.2113 -45.6779 -9.0818 -215.9266 6.0934 -3923.0557 -3914.4638 -241.5709 -30.6315 -83.1974 -24.5090 0 -2107.5113496 3.673E-9 6.043E-6 -23.8891885,12.3293982,11.5597904,2.2243671,-2.3144857,-1.1947111 C01 [X(C10H22Cl2N1P1S1)] 2.2751309 -0.2454893 0.3697146 @ 0.000001216 -0.000014415 0.000001221 -0.000014858 0.000006504 0.000025890 -0.000008350 -0.000008964 -0.000004642 0.000026099 -0.000004801 -0.000016270 -0.000004882 -0.000010637 -0.000006998 0.000001087 0.000005936 -0.000002896 -0.000000784 -0.000005259 0.000000134 0.000001445 -0.000002243 0.000000190 -0.000003009 0.000002370 -0.000001638 -0.000001916 0.000006205 -0.000003278 0.000008053 -0.000005898 -0.000000170 0.000002198 -0.000000532 -0.000000327 -0.000002364 0.000005531 -0.000002736 -0.000014428 0.000003201 0.000001912 0.000000148 0.000001772 -0.000002009 -0.000000811 -0.000004619 -0.000002920 -0.000000987 0.000004968 -0.000004639 0.000000902 -0.000003909 0.000005217 0.000001069 0.000002736 0.000004266 -0.000000020 0.000004399 0.000002779 0.000000892 -0.000001837 0.000004249 -0.000001157 0.000003706 -0.000002492 -0.000000553 -0.000005877 -0.000001573 0.000000029 -0.000001207 -0.000003422 -0.000000714 0.000005550 -0.000005775 0.000001527 -0.000002245 0.000003646 -0.000001230 -0.000006317 0.000006353 0.000000534 0.000006372 0.000001599 0.000000555 0.000000159 0.000003510 0.000005782 0.000001595 0.000000242 0.000000583 -0.000003853 -0.000002019 0.000000176 0.000007270 -0.000006652 -0.000000355 0.000001042 -0.000005272 0.000000998 0.000003430 0.000003333 -0.000001449 0.000004051 -0.000002953 0.000000658 0.000009595 -0.000000282 0.000003918 -0.000003778 0.000014418 268.05846099999985 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,5,4,3;1;2/CRV:12.2,13.1;;/rA:37Cl0Cl0S1P2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225555 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22Cl2NPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.05846099999985 0 1 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,5,4,3;1;2/CRV:12.2,13.1;;/rA:37Cl0Cl0S1P2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19908.inp" -scrdir="/scratch/" chk=000225555-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 000225555 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 35 35 32 31 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000035 0.000008 0.105140 0.024463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.254876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.9886902347 226 496 226 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.05846099999985 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,5,4,3;1;2/CRV:12.2,13.1;;/rA:37Cl0Cl0S1P2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.444737 0.000000 3.734632 3.653027 0.000000 2.274722 2.301148 2.040706 0.000000 3.037966 3.234238 3.197357 1.704977 0.000000 9.135994 9.218937 8.239037 7.902822 6.396426 0.000000 7.688113 7.999552 7.182186 6.621874 5.045152 1.545276 0.000000 10.212920 10.530666 9.626531 9.192812 7.623491 1.545378 2.578781 0.000000 6.709209 6.672850 5.804648 5.337938 3.857221 2.580446 1.545452 3.961432 0.000000 11.631397 11.779914 10.749389 10.478621 8.960707 2.582879 3.963258 1.545463 5.163265 0.000000 5.222935 5.516955 4.901332 4.073608 2.474898 3.956566 2.570628 5.149321 1.546057 6.500168 0.000000 12.761676 13.082518 12.131536 11.770347 10.204574 3.964897 5.160200 2.581430 6.507054 1.545471 7.730666 0.000000 14.159943 14.346080 13.292414 13.058519 11.533212 5.165990 6.509051 3.965614 7.746234 2.583200 9.066011 1.545954 0.000000 4.475478 4.184590 3.609683 2.825174 1.482601 5.139456 3.940568 6.482570 2.559046 7.722182 1.541721 9.048510 10.304982 0.000000 15.314775 15.639531 14.658726 14.344102 12.780360 6.505959 7.736203 5.157445 9.068499 3.961200 10.306615 2.576026 1.544113 11.616664 0.000000 9.295728 9.425917 8.028770 7.968480 6.596912 1.110000 2.180353 2.180971 2.830844 2.798950 4.252629 4.256129 5.276278 5.285107 6.689989 0.000000 9.460703 9.138781 8.419791 8.058698 6.570110 1.110147 2.181554 2.179210 2.790386 2.825263 4.244583 4.250265 5.294126 5.236224 6.683859 1.776338 0.000000 7.513367 8.293167 7.189875 6.682619 5.159170 2.179188 1.109749 2.827015 2.181279 4.253021 2.784208 5.299695 6.694699 4.234039 7.836259 2.516834 3.095473 0.000000 7.743817 8.015017 7.678227 6.835845 5.166202 2.179343 1.110173 2.785276 2.180131 4.244162 2.810407 5.252327 6.675353 4.225433 7.787858 3.094810 2.553459 1.776597 0.000000 10.263902 10.527108 9.995705 9.343947 7.701970 2.179347 2.820594 1.110258 4.242606 2.179536 5.275141 2.792854 4.246125 6.650908 5.256558 3.095416 2.520482 3.185033 2.569773 0.000000 10.076749 10.754793 9.652654 9.241503 7.697224 2.181255 2.793317 1.110173 4.253841 2.179612 5.254157 2.825158 4.257760 6.669080 5.289910 2.550448 3.095532 2.585756 3.072721 1.776019 0.000000 7.143980 6.568500 6.096929 5.581909 4.145154 2.821613 2.179122 4.243037 1.109577 5.291900 2.185450 6.677955 7.831942 2.772530 9.189752 3.187292 2.575016 3.095129 2.521657 4.404817 4.781036 0.000000 6.929652 6.926528 5.483153 5.418897 4.166351 2.798909 2.180852 4.257341 1.109368 5.275589 2.181834 6.697875 7.824950 2.806312 9.211668 2.594381 3.083207 2.547410 3.095649 4.783853 4.477994 1.777920 0.000000 11.751408 11.955203 10.596373 10.533106 9.108913 2.828705 4.253776 2.180254 5.304872 1.110161 6.687911 2.180525 2.804896 7.829891 4.250376 2.589214 3.184210 4.422784 4.780473 3.095017 2.521355 5.519201 5.183509 0.000000 11.890876 11.717419 10.871639 10.591800 9.085164 2.796376 4.251735 2.180971 5.263065 1.110308 6.678899 2.179559 2.818487 7.781282 4.250440 3.087664 2.582556 4.786475 4.463538 2.549470 3.095619 5.157486 5.410675 1.776126 0.000000 5.291226 5.560970 5.609011 4.417637 2.713453 4.235983 2.779566 5.239405 2.178075 6.665145 1.110351 7.777757 9.175645 2.180364 10.331560 4.777908 4.452339 3.073295 2.560076 5.129742 5.380945 2.547889 3.094566 7.024101 6.814682 0.000000 4.964438 5.924541 4.869017 4.153145 2.699185 4.258676 2.830702 5.303469 2.188514 6.696857 1.106688 7.847884 9.217116 2.171956 10.404317 4.432572 4.789777 2.589445 3.183870 5.515666 5.175049 3.103064 2.526063 6.802555 7.044764 1.782591 0.000000 12.803648 13.067641 12.418716 11.882517 10.258213 4.246477 5.284811 2.818263 6.674249 2.180497 7.811578 1.110302 2.179357 9.161328 2.795682 4.783834 4.417569 5.507970 5.141869 2.572157 3.170911 6.766791 7.036093 3.096069 2.528105 7.701814 7.995643 0.000000 12.656864 13.269065 12.169338 11.817290 10.265050 4.260118 5.272423 2.804188 6.696937 2.181855 7.805134 1.110312 2.179726 9.191180 2.807531 4.475414 4.790758 5.177746 5.401821 3.095364 2.592014 7.038637 6.855916 2.544489 3.096407 7.870985 7.767037 1.775939 0.000000 5.113547 4.034777 4.095780 3.286633 2.141010 5.262323 4.225476 6.651251 2.795434 7.803315 2.188364 9.163615 10.362479 1.109385 11.702198 5.487174 5.122807 4.765786 4.401000 6.744351 7.009845 2.547871 3.146123 7.974752 7.705314 2.543420 3.095875 9.217489 9.434216 0.000000 4.744335 4.514155 2.999259 2.903785 2.104731 5.299523 4.270462 6.715465 2.823745 7.848695 2.188148 9.237852 10.417152 1.105207 11.781631 5.211484 5.443008 4.472702 4.797295 7.053301 6.861564 3.131071 2.617532 7.800431 7.931865 3.101196 2.520694 9.477313 9.358472 1.789693 0.000000 14.373380 14.293909 13.384190 13.146536 11.628756 5.270786 6.686887 4.251959 7.809274 2.803124 9.193403 2.178407 1.109316 10.346246 2.182156 5.424165 5.164035 7.043354 6.819846 4.452635 4.789637 7.738582 7.908890 3.111238 2.581840 9.286657 9.470671 2.537959 3.093524 10.286371 10.473904 0.000000 14.252272 14.490628 13.167759 13.099863 11.645953 5.294160 6.687020 4.250460 7.841219 2.815685 9.198681 2.178384 1.109182 10.385278 2.182050 5.169725 5.500399 6.796680 7.025147 4.777949 4.432877 7.990768 7.763727 2.580833 3.154187 9.436182 9.288317 3.093195 2.528534 10.494237 10.380666 1.774705 0.000000 15.271757 15.838485 14.732793 14.426146 12.872108 6.730663 7.854074 5.313771 9.247722 4.287141 10.405718 2.841840 2.198206 11.770809 1.106511 6.871486 7.077905 7.797928 7.931459 5.463316 5.212353 9.495466 9.368744 4.483592 4.817679 10.444759 10.387308 3.153211 2.620537 11.956813 11.918846 3.108537 2.548973 0.000000 16.289101 16.527279 15.482846 15.245912 13.706771 7.362245 8.668129 6.098208 9.941065 4.781645 11.234861 3.539830 2.204864 12.498721 1.105580 7.463681 7.470507 8.799116 8.766886 6.252234 6.274652 10.018111 10.023881 4.936296 4.943054 11.299766 11.354838 3.814403 3.822229 12.551703 12.618410 2.531431 2.530018 1.787241 0.000000 15.387410 15.659042 14.928868 14.470288 12.858056 6.713318 7.855520 5.316494 9.221770 4.279660 10.402608 2.843227 2.197951 11.737543 1.106505 7.066849 6.819040 8.016891 7.750943 5.181389 5.522584 9.284035 9.491131 4.810731 4.462054 10.310860 10.553388 2.609336 3.174095 11.774901 12.001793 2.547287 3.108196 1.785638 1.787256 0.000000 2.963479 3.454346 4.111354 2.346453 1.025637 6.563793 5.122070 7.659564 4.147386 9.070174 2.660940 10.219269 11.608441 2.154175 12.781711 6.913025 6.751448 5.219296 5.033555 7.602235 7.712805 4.427598 4.672438 9.327033 9.213734 2.479158 2.867740 10.173388 10.259529 2.658577 3.002842 11.721992 11.806299 12.857348 13.747165 12.781317 0.000000 C10H22Cl2NPS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.05846099999985 AuxInfo=1/0/N:15,13,12,10,8,6,7,9,11,14,5,4,3;1;2/CRV:12.2,13.1;;/rA:37Cl0Cl0S1P2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s7;s8;s9;s10;s12;s5s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0216377 0.0627611 0.0623638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 52380 LenC2= 8040 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.28D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 200 201 201 201 201 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2107.02764034752 -2107.12185094693 -0.094210599407 -2107.41316812803 -0.291317181098 -2107.41931296275 -0.006144834721 -2107.49471851611 -0.075405553365 -2107.50820048560 -0.013481969484 -2107.51073899318 -0.002538507580 -2107.51137515800 -0.000636164823 -2107.51142861683 -0.000053458831 -2107.51143402375 -0.000005406917 -2107.51143863695 -0.000004613204 -2107.51134636286 0.000092274090 -2107.51134661670 -0.000000253837 -2107.51134604415 0.000000572547 -2107.51134673016 -0.000000686006 -2107.51134674437 -0.000000014208 -2107.51134674439 -0.000000000025 -2107.51134674461 -0.000000000221 -2107.51134674462 -0.000000000007 -2107.51134674 19 2.100209986314e+03 -7.663799177574e+03 2.115089154280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859172. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.91D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.95D+02 2.54D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.78D+00 2.74D-01. 109 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.08D-03 6.34D-03. 49 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 4.07D-07 8.15D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.84D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 5.88D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.828 4.887 174.255 6.790 7.248 157.632 314.545 24.411 413.136 36.692 50.771 350.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.300S Sat Dec 9 20:28:39 2017 -100.71213 -100.69977 -88.10063 -76.51400 -14.06046 -9.96355 -9.92036 -9.90987 -9.90140 -9.89586 -9.89240 -9.88982 -9.88963 -9.88808 -9.88074 -9.19020 -9.17782 -7.70107 -7.01597 -7.00305 -7.00274 -7.00226 -6.99048 -6.99039 -6.48511 -5.72769 -5.71415 -5.71284 -4.70211 -4.70077 -4.70050 -0.88195 -0.77523 -0.74468 -0.73756 -0.72664 -0.70647 -0.69710 -0.67133 -0.63577 -0.59660 -0.56398 -0.55654 -0.53177 -0.51883 -0.51251 -0.47741 -0.44926 -0.44211 -0.42993 -0.41457 -0.39859 -0.38679 -0.38385 -0.38035 -0.37355 -0.36119 -0.35928 -0.35401 -0.33327 -0.32896 -0.31441 -0.30961 -0.30725 -0.29356 -0.29227 -0.29081 -0.28957 -0.28178 -0.28155 -0.28098 -0.27506 -0.27266 -0.26456 -0.25358 -0.24669 -0.23671 -0.16187 -0.09660 -0.04173 -0.00214 0.05671 0.06575 0.07370 0.08086 0.08703 0.09271 0.10355 0.11210 0.12174 0.12689 0.12905 0.14391 0.14517 0.14869 0.15273 0.16501 0.16685 0.16847 0.17469 0.17744 0.18011 0.18492 0.18902 0.19178 0.20191 0.20442 0.21823 0.22136 0.22341 0.23396 0.23961 0.25499 0.25921 0.26577 0.27711 0.28588 0.29054 0.29489 0.30122 0.30676 0.31371 0.33085 0.33166 0.33663 0.34326 0.36868 0.37254 0.37549 0.38789 0.39886 0.41566 0.42297 0.42890 0.43356 0.44675 0.45798 0.46350 0.47023 0.48801 0.49655 0.49855 0.50511 0.51150 0.53069 0.54317 0.54390 0.55736 0.56096 0.59563 0.60895 0.61018 0.64126 0.64595 0.69303 0.69929 0.70747 0.72647 0.75680 0.77410 0.79717 0.82593 0.84288 0.85341 0.87620 0.90187 0.93838 0.94092 0.95884 0.97033 0.97342 0.97939 0.98692 1.01002 1.01069 1.02052 1.07399 1.08221 1.08689 1.11182 1.11966 1.12457 1.13737 1.15493 1.16272 1.16480 1.16701 1.17988 1.19602 1.23605 1.29678 1.30437 1.38008 1.45684 1.54301 4.51845 4.55175 4.64288 5.08847 5.10164 5.16602 5.83254 5.86486 5.87464 5.88610 5.88924 5.92621 6.16899 7.24138 8.54973 8.56771 22.46565 22.51865 22.55670 22.58528 22.61140 22.63366 22.65202 22.66774 22.67942 22.68591 31.40358 166.52353 191.42601 217.40388 217.43172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl S P N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.150584 -0.164087 -0.128368 0.451235 -0.657904 -0.385313 -0.381452 -0.381406 -0.376012 -0.373558 -0.380895 -0.352962 -0.356752 -0.303900 -0.695637 0.197178 0.194663 0.199860 0.194911 0.192511 0.194334 0.198339 0.202836 0.191270 0.189992 0.195945 0.230538 0.187767 0.188565 0.238652 0.247101 0.194815 0.195587 0.209919 0.216151 0.209683 0.366982 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 Cl Cl S P N C C C C C C C C C C -0.150584 -0.164087 -0.128368 0.451235 -0.290922 0.006527 0.013318 0.005438 0.025163 0.007704 0.045587 0.023370 0.033650 0.181852 -0.059883 0.00000 -2.27728056e+00 2.63078158e-01 3.43591597e-01 2.39827570e+02 4.88704741e+00 1.74254898e+02 6.79004557e+00 7.24846624e+00 1.57632392e+02 -25.9870 -6.3689 -0.0022 -0.0019 0.0024 1.3709 11.1401 15.4221 20.0815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6250 14.9230 19.8215 29.5752 48.6958 57.8861 66.1206 89.6068 102.3453 109.8103 113.1379 123.9017 129.6480 136.9932 145.2250 154.4926 192.1480 202.0321 216.4869 225.1684 280.4761 293.0207 365.9194 373.5534 396.7986 447.0462 475.3668 496.5823 517.0159 591.7225 719.4344 723.4228 732.9843 752.8023 787.5621 831.5017 858.0145 887.2380 909.4969 969.7960 982.4649 1001.1328 1020.3030 1023.5248 1052.3427 1064.1025 1074.9257 1080.0473 1083.1098 1087.6914 1122.0745 1147.9580 1184.0723 1206.9121 1213.1963 1240.2804 1245.8955 1267.5138 1276.1487 1278.7338 1285.5020 1288.1009 1295.1521 1296.8535 1306.4221 1330.2060 1347.3296 1352.1140 1354.9434 1355.7233 1387.8800 1391.1717 1458.7377 1459.1094 1463.1563 1463.8859 1467.6676 1473.1029 1476.2332 1478.7159 1483.6047 1488.5752 1490.0168 2950.1005 2950.2137 2952.4917 2955.5422 2959.6725 2962.8501 2967.5184 2969.0581 2972.0587 2972.3516 2983.4142 2988.8612 2996.5743 3006.9098 3017.9741 3028.8867 3037.8754 3043.9699 3062.5977 3068.3747 3071.4352 3516.4749 1.8295 6.3730 4.5636 4.8877 2.4355 2.3186 3.4750 2.0707 3.7496 4.7581 3.4006 2.9410 5.4107 2.5417 2.4259 3.5518 4.7964 9.2697 5.0565 1.1298 6.8208 3.3308 5.9821 4.6414 4.5802 4.3854 3.1567 2.8511 1.5761 12.0224 1.0605 1.0711 1.0892 1.1294 1.2159 1.8281 1.9683 1.8971 1.2701 1.2385 4.7006 3.8433 1.9111 1.5750 3.2751 2.9885 2.4387 2.2627 2.4151 3.9051 2.9391 1.4502 1.7666 1.3162 1.4248 1.3169 1.3073 1.2475 1.2440 1.0444 1.0856 1.1185 1.0961 1.1188 1.2922 1.3455 1.4290 1.6801 1.6090 1.5190 1.2163 1.2426 1.0729 1.0734 1.0641 1.0743 1.0786 1.0786 1.0428 1.0812 1.0878 1.0898 1.0876 1.0586 1.0585 1.0591 1.0592 1.0597 1.0604 1.0611 1.0591 1.0367 1.0639 1.0963 1.0978 1.0998 1.1015 1.1024 1.1023 1.1019 1.1027 1.1030 1.1007 1.0992 1.0762 0.0005 0.0008 0.0011 0.0025 0.0034 0.0046 0.0090 0.0098 0.0231 0.0338 0.0256 0.0266 0.0536 0.0281 0.0301 0.0499 0.1043 0.2229 0.1396 0.0337 0.3161 0.1685 0.4719 0.3816 0.4249 0.5164 0.4203 0.4142 0.2482 2.4802 0.3234 0.3303 0.3448 0.3771 0.4444 0.7447 0.8537 0.8799 0.6190 0.6863 2.6732 2.2695 1.1722 0.9722 2.1369 1.9937 1.6602 1.5551 1.6693 2.7220 2.1803 1.1260 1.4593 1.1296 1.2356 1.1936 1.1956 1.1809 1.1937 1.0062 1.0570 1.0934 1.0833 1.1086 1.2994 1.4027 1.5284 1.8097 1.7404 1.6449 1.3804 1.4169 1.3452 1.3464 1.3421 1.3564 1.3689 1.3790 1.3389 1.3929 1.4107 1.4228 1.4227 5.4281 5.4281 5.4394 5.4511 5.4689 5.4846 5.5055 5.5008 5.3951 5.5381 5.7494 5.7782 5.8184 5.8677 5.9159 5.9582 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