Gaussian 09 GINC-KIMIK2101 CBGUSER 000156738 EM64L-G09RevD.01 31-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 366.07056099999977 0 1 AuxInfo=1/0/N:23,24,21,22,12,19,20,13,14,15,16,17,18,10,11,8,9,7,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,24.4/rA:45ClClP4OOO1CC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s8;s9;s7;s8;s9;s10;s11;s15;s16;s13s17;s14s18;s10;s11;s17;s18;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30377.inp" -scrdir="/scratch/" chk=000156738.chk nprocshared=8 mem=21GB #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 000156738 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 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 5 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 7 7 4 5 6 7 8 9 12 10 13 11 14 15 21 16 22 25 26 27 19 28 20 29 17 30 18 31 19 23 20 24 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.7827 1.7916 1.62 1.6143 1.5024 1.7975 1.3686 1.366 1.5214 1.3918 1.3918 1.3931 1.3931 1.3948 1.4929 1.3948 1.493 1.0956 1.0954 1.0957 1.3949 1.0853 1.3949 1.081 1.3948 1.0875 1.3948 1.0875 1.395 1.4913 1.3949 1.4913 1.0868 1.0869 1.0948 1.0936 1.0955 1.0954 1.0942 1.0946 1.0953 1.0953 1.0945 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 5 5 6 3 3 1 1 1 2 2 3 4 4 10 5 5 11 8 8 15 9 9 16 7 7 7 25 25 26 8 8 19 9 9 20 10 10 17 11 11 18 15 15 19 16 16 20 13 13 17 14 14 18 10 10 10 34 34 35 11 11 11 37 37 38 17 17 17 40 40 41 18 18 18 43 43 44 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 7 6 7 7 8 9 2 3 12 3 12 12 10 13 13 11 14 14 15 21 21 16 22 22 25 26 27 26 27 27 19 28 28 20 29 29 17 30 30 18 31 31 19 23 23 20 24 24 17 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 102.0856 113.3824 102.0753 117.0953 105.6107 114.7856 125.1198 127.2501 107.9523 108.7243 109.4182 106.6872 109.0571 114.7757 120.5231 119.0305 120.4464 120.6163 119.1221 120.2615 119.7757 120.9338 119.2905 119.8728 120.8394 119.2877 110.9373 111.1147 112.009 106.7798 107.9118 107.8681 119.7749 121.2318 118.9808 119.8606 122.985 117.1339 120.0083 119.951 120.0406 120.0025 120.1519 119.8455 119.9957 120.0328 119.9715 119.9953 120.0267 119.978 119.999 119.3002 120.6998 120.0073 119.3223 120.6702 109.8703 112.8484 110.3929 107.8798 108.7772 106.9384 111.4694 111.4188 109.955 106.7796 108.3215 108.7752 111.0749 111.2138 110.0795 106.9687 108.7423 108.6601 110.0473 111.1079 111.2037 108.7338 108.6599 106.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 6 7 4 6 7 4 4 4 5 5 5 6 6 6 3 3 3 3 1 1 1 2 2 2 3 3 3 4 4 13 13 4 4 10 10 5 5 14 14 5 5 11 11 8 8 21 21 8 8 8 15 15 15 9 9 22 22 9 9 9 16 16 16 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 15 15 23 23 15 15 15 19 19 19 16 16 24 24 16 16 16 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 8 8 8 9 9 9 1 2 12 1 2 12 1 2 12 10 13 11 14 25 26 27 25 26 27 25 26 27 15 21 15 21 19 28 19 28 16 22 16 22 20 29 20 29 17 30 17 30 34 35 36 34 35 36 18 31 18 31 37 38 39 37 38 39 17 32 17 32 18 33 18 33 19 23 19 23 20 24 20 24 13 32 13 32 40 41 42 40 41 42 14 33 14 33 43 44 45 43 44 45 70.9011 -55.9723 -179.998 -73.6194 50.8136 -179.9966 -179.8142 63.9947 -56.9212 -73.4296 170.3793 49.4634 57.1059 -59.0853 179.9989 -119.9127 59.9995 150.0862 -30.006 62.3173 -179.0561 -58.3355 -179.8081 -61.1814 59.5392 -60.2021 58.4245 179.1452 179.9261 0.0316 0.0152 -179.8793 -179.9159 1.3841 -0.0036 -178.7036 179.9249 0.0291 0.0182 -179.8777 -179.9139 -1.6115 -0.0058 178.2966 -0.013 179.8638 179.8833 -0.24 -106.2748 14.1585 133.7577 73.8302 -165.7365 -46.1373 -0.0128 179.996 179.8846 -0.1066 -158.9707 -39.7938 80.8863 21.1329 140.3098 -99.0101 -0.0101 -179.6401 178.7191 -0.9108 -0.0118 179.8286 -178.4118 1.4286 -0.0007 179.9438 -179.8773 0.0672 -0.0047 179.9458 179.9864 -0.063 0.0123 179.637 -179.9323 -0.3076 32.2745 151.2925 -88.2228 -147.781 -28.7629 91.7218 0.0171 -179.8212 -179.9335 0.2283 -88.5625 31.9243 150.9811 91.3881 -148.1251 -29.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 19701 NPrTT= 96705 LenC2= 17109 LenP2D= 51572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.82D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00234 0.00305 0.00488 0.00648 0.00872 0.00899 0.01241 0.01540 0.01635 0.01647 0.01681 0.01864 0.02011 0.02142 0.02156 0.02158 0.02160 0.02162 0.02165 0.02170 0.02174 0.02189 0.02191 0.02271 0.02280 0.02383 0.02597 0.05725 0.05820 0.05844 0.07165 0.07179 0.07221 0.07231 0.07270 0.07272 0.07298 0.07333 0.07459 0.07657 0.10955 0.13160 0.13547 0.15139 0.15239 0.15760 0.15948 0.15971 0.15998 0.16000 0.16001 0.16001 0.16003 0.16006 0.16008 0.16014 0.16017 0.16023 0.16034 0.16049 0.16070 0.16167 0.16267 0.16373 0.16454 0.17144 0.19231 0.20974 0.22120 0.22445 0.22786 0.23493 0.23961 0.24490 0.24807 0.24944 0.24962 0.25013 0.25147 0.25448 0.25545 0.26768 0.27291 0.27415 0.30370 0.33121 0.33258 0.33311 0.33663 0.33999 0.34160 0.34188 0.34196 0.34204 0.34205 0.34209 0.34215 0.34229 0.34270 0.34287 0.34301 0.34328 0.34435 0.35081 0.35108 0.35137 0.35181 0.35283 0.35600 0.36387 0.37924 0.39546 0.42457 0.42564 0.42974 0.44022 0.46109 0.46476 0.46559 0.46662 0.46763 0.47275 0.47649 0.48045 0.50640 0.52423 0.61202 0.78985 RFO step: Lambda=-1.18094945D-07. 1 2 3 0.00202056 0.00000287 0.00000000 0.00000068 0.00000007 0.00000007 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.53411 3.55205 3.30354 3.28540 2.99749 3.63154 2.70579 2.70599 2.86797 2.67982 2.66177 2.68005 2.66412 2.67645 2.86305 2.67557 2.86298 2.08412 2.08494 2.08406 2.66558 2.06802 2.66725 2.06848 2.68017 2.07398 2.68125 2.07402 2.67892 2.87092 2.67826 2.87080 2.07144 2.07135 2.08913 2.09060 2.08449 2.08444 2.08982 2.08972 2.08676 2.08663 2.09306 2.09291 2.08714 2.08626 1.78438 2.04276 1.73642 2.06255 1.68962 2.08335 2.16707 2.15291 1.89664 1.87250 1.93327 1.84861 1.92563 1.98327 2.03428 2.11346 2.13434 2.02340 2.12306 2.13536 2.04090 2.11372 2.12856 2.04217 2.11098 2.12996 1.91337 1.91699 1.91518 1.90330 1.90814 1.90676 2.07832 2.09577 2.10902 2.07448 2.09588 2.11282 2.13917 2.06432 2.07966 2.13834 2.06482 2.08002 2.06358 2.10858 2.11092 2.06285 2.10886 2.11136 2.10993 2.08295 2.09031 2.11310 2.08022 2.08985 1.94188 1.94179 1.93510 1.86262 1.89168 1.88812 1.93755 1.93940 1.93971 1.89288 1.88926 1.86244 1.94706 1.94546 1.93962 1.88439 1.87215 1.87159 1.93972 1.94798 1.94483 1.87160 1.87188 1.88423 2.18970 -0.09284 -2.36277 -1.39025 0.88015 3.12508 -3.02314 1.23659 -0.88007 -1.21370 3.04603 0.92937 1.01672 -1.00674 -3.12340 -2.27613 0.91494 2.39893 -0.79756 1.04931 3.14030 -1.04651 -3.13300 -1.04200 1.05437 -1.05997 1.03102 3.12739 -3.07592 0.06826 0.01555 -3.12346 3.08303 -0.07163 -0.00621 3.12232 3.08200 -0.04692 -0.00426 -3.13319 -3.08757 0.04985 -0.00443 3.13299 -0.01169 3.13815 3.12729 -0.00605 -1.04032 1.03411 3.13621 2.10399 -2.10476 -0.00267 0.01190 -3.13180 3.14068 -0.00303 -3.08668 -0.97851 1.09272 0.06823 2.17640 -2.03556 -0.00772 3.13270 -3.13614 0.00428 0.00597 3.14130 -3.13140 0.00392 -0.00134 3.12517 3.13193 -0.02475 -0.01051 3.11514 3.13321 -0.02432 0.01132 -3.12909 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0.00171 0.00000 0.00002 0.00010 -0.00006 -0.00004 0.00004 -0.00008 -0.00006 0.00003 -0.00175 -0.00165 -0.00178 -0.00177 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00020 -0.00019 -0.00019 0.00013 -0.00001 0.00003 -0.00011 -0.00008 -0.00005 0.00002 0.00006 0.00004 -0.00002 0.00004 -0.00003 -0.00008 -0.00003 -0.00007 -0.00001 -0.00014 -0.00003 0.00001 0.00011 -0.00028 -0.00031 -0.00023 -0.00043 -0.00046 -0.00038 0.00000 -0.00004 0.00007 0.00002 -0.00022 -0.00027 -0.00021 -0.00028 -0.00034 -0.00028 0.00002 0.00005 -0.00002 0.00001 0.00006 0.00002 0.00000 -0.00004 0.00018 0.00009 0.00008 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00012 -0.00014 -0.00003 -0.00006 0.00051 0.00052 0.00053 0.00042 0.00044 0.00044 -0.00002 0.00002 0.00000 0.00004 0.00085 0.00083 0.00084 0.00083 0.00081 0.00082 -0.00016 0.00010 0.00040 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00029 0.00002 0.00022 0.00008 0.00013 -0.00015 -0.00024 -0.00055 0.00000 0.00002 0.00010 -0.00007 -0.00003 -0.00002 -0.00011 0.00015 -0.00004 0.00015 -0.00015 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00004 -0.00004 -0.00003 0.00005 -0.00002 0.00005 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00007 0.00009 -0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00067 0.00079 0.00080 0.00254 0.00237 0.00233 0.00020 0.00022 0.00032 -0.00004 -0.00001 0.00009 0.00008 0.00011 0.00021 -0.00142 -0.00139 -0.00207 -0.00207 -0.00005 -0.00009 -0.00006 0.00000 -0.00004 -0.00001 -0.00013 -0.00017 -0.00014 0.00008 0.00010 0.00006 0.00008 -0.00003 0.00002 0.00000 0.00005 -0.00010 -0.00022 -0.00010 -0.00022 0.00005 0.00013 0.00005 0.00013 -0.00012 -0.00004 -0.00014 -0.00006 0.00086 0.00082 0.00082 0.00088 0.00084 0.00083 0.00005 0.00000 0.00017 0.00013 0.00105 0.00099 0.00104 0.00092 0.00087 0.00091 -0.00001 0.00000 -0.00006 -0.00005 0.00005 0.00004 -0.00003 -0.00005 0.00012 0.00002 0.00004 -0.00006 0.00005 0.00003 0.00009 0.00007 -0.00005 -0.00006 0.00005 0.00005 0.00066 0.00068 0.00070 0.00056 0.00057 0.00059 -0.00010 -0.00008 -0.00008 -0.00006 0.00109 0.00108 0.00106 0.00107 0.00106 0.00104 3.53395 3.55215 3.30394 3.28543 2.99748 3.63157 2.70578 2.70599 2.86792 2.67983 2.66180 2.68002 2.66413 2.67643 2.86304 2.67557 2.86296 2.08414 2.08494 2.08405 2.66554 2.06802 2.66723 2.06849 2.68014 2.07397 2.68124 2.07402 2.67892 2.87091 2.67826 2.87079 2.07143 2.07134 2.08911 2.09062 2.08450 2.08444 2.08982 2.08971 2.08677 2.08663 2.09306 2.09290 2.08714 2.08625 1.78409 2.04278 1.73664 2.06263 1.68975 2.08319 2.16683 2.15236 1.89664 1.87252 1.93337 1.84853 1.92561 1.98325 2.03417 2.11361 2.13430 2.02355 2.12290 2.13537 2.04092 2.11370 2.12856 2.04217 2.11098 2.12997 1.91338 1.91699 1.91523 1.90327 1.90812 1.90675 2.07833 2.09576 2.10902 2.07449 2.09584 2.11285 2.13917 2.06434 2.07965 2.13833 2.06481 2.08004 2.06359 2.10857 2.11092 2.06288 2.10889 2.11130 2.10993 2.08299 2.09027 2.11307 2.08027 2.08983 1.94193 1.94177 1.93513 1.86258 1.89167 1.88810 1.93757 1.93934 1.93979 1.89287 1.88921 1.86247 1.94706 1.94548 1.93960 1.88439 1.87213 1.87161 1.93973 1.94800 1.94480 1.87158 1.87191 1.88422 2.19037 -0.09205 -2.36197 -1.38771 0.88252 3.12741 -3.02294 1.23681 -0.87975 -1.21373 3.04601 0.92945 1.01681 -1.00663 -3.12319 -2.27755 0.91355 2.39686 -0.79964 1.04926 3.14021 -1.04657 -3.13300 -1.04204 1.05436 -1.06011 1.03085 3.12725 -3.07584 0.06836 0.01561 -3.12338 3.08300 -0.07161 -0.00620 3.12237 3.08190 -0.04715 -0.00436 -3.13340 -3.08752 0.04998 -0.00438 3.13313 -0.01181 3.13811 3.12715 -0.00611 -1.03946 1.03494 3.13702 2.10487 -2.10392 -0.00183 0.01195 -3.13180 3.14085 -0.00290 -3.08563 -0.97751 1.09376 0.06915 2.17727 -2.03465 -0.00773 3.13270 -3.13620 0.00423 0.00603 3.14133 -3.13143 0.00387 -0.00122 3.12518 3.13197 -0.02481 -0.01046 3.11517 3.13330 -0.02425 0.01127 -3.12915 -3.11511 0.02766 0.50423 2.61228 -1.58420 -2.65297 -0.54492 1.54179 0.00113 -3.13414 -3.12448 0.02344 -1.50079 0.58765 2.69567 1.62439 -2.57035 -0.46233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000018 0.008297 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 5 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 7 7 4 5 6 7 8 9 12 10 13 11 14 15 21 16 22 25 26 27 19 28 20 29 17 30 18 31 19 23 20 24 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.8702 1.8797 1.7482 1.7386 1.5862 1.9217 1.4318 1.4319 1.5177 1.4181 1.4085 1.4182 1.4098 1.4163 1.5151 1.4159 1.515 1.1029 1.1033 1.1028 1.4106 1.0943 1.4114 1.0946 1.4183 1.0975 1.4189 1.0975 1.4176 1.5192 1.4173 1.5192 1.0962 1.0961 1.1055 1.1063 1.1031 1.103 1.1059 1.1058 1.1043 1.1042 1.1076 1.1075 1.1045 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 5 5 6 3 3 1 1 1 2 2 3 4 4 10 5 5 11 8 8 15 9 9 16 7 7 7 25 25 26 8 8 19 9 9 20 10 10 17 11 11 18 15 15 19 16 16 20 13 13 17 14 14 18 10 10 10 34 34 35 11 11 11 37 37 38 17 17 17 40 40 41 18 18 18 43 43 44 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 7 6 7 7 8 9 2 3 12 3 12 12 10 13 13 11 14 14 15 21 21 16 22 22 25 26 27 26 27 27 19 28 28 20 29 29 17 30 30 18 31 31 19 23 23 20 24 24 17 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 102.2374 117.0413 99.4896 118.1752 96.808 119.367 124.1638 123.3528 108.6693 107.2864 110.7684 105.9174 110.3306 113.6332 116.5555 121.0926 122.2884 115.9323 121.6422 122.3472 116.9352 121.1074 121.9573 117.0077 120.9505 122.0377 109.6281 109.8352 109.7316 109.0512 109.3281 109.2493 119.0787 120.079 120.838 118.8588 120.085 121.0557 122.5657 118.2767 119.1559 122.5179 118.3056 119.1763 118.2346 120.8129 120.9468 118.1929 120.8287 120.972 120.89 119.3441 119.7658 121.0716 119.1878 119.7396 111.2614 111.2566 110.873 106.7201 108.3851 108.1811 111.0132 111.1196 111.137 108.4541 108.2464 106.7101 111.5582 111.4665 111.1323 107.9676 107.2661 107.2344 111.1377 111.6112 111.4303 107.2349 107.251 107.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 6 7 4 6 7 4 4 4 5 5 5 6 6 6 3 3 3 3 1 1 1 2 2 2 3 3 3 4 4 13 13 4 4 10 10 5 5 14 14 5 5 11 11 8 8 21 21 8 8 8 15 15 15 9 9 22 22 9 9 9 16 16 16 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 15 15 23 23 15 15 15 19 19 19 16 16 24 24 16 16 16 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 8 8 8 9 9 9 1 2 12 1 2 12 1 2 12 10 13 11 14 25 26 27 25 26 27 25 26 27 15 21 15 21 19 28 19 28 16 22 16 22 20 29 20 29 17 30 17 30 34 35 36 34 35 36 18 31 18 31 37 38 39 37 38 39 17 32 17 32 18 33 18 33 19 23 19 23 20 24 20 24 13 32 13 32 40 41 42 40 41 42 14 33 14 33 43 44 45 43 44 125.4607 -5.3193 -135.3767 -79.6552 50.4289 179.0538 -173.2129 70.8512 -50.4244 -69.5396 174.5245 53.2488 58.2539 -57.682 -178.9576 -130.4125 52.4224 137.4487 -45.6971 60.1209 179.9259 -59.9607 -179.5075 -59.7024 60.411 -60.7321 59.073 179.1864 -176.2374 3.9109 0.8909 -178.9608 176.6445 -4.1041 -0.3557 178.8956 176.5857 -2.6885 -0.2442 -179.5184 -176.9047 2.8562 -0.2536 179.5073 -0.6699 179.803 179.1805 -0.3467 -59.6058 59.2503 179.6914 120.55 -120.5938 -0.1527 0.6819 -179.4391 179.9476 -0.1734 -176.8538 -56.0642 62.6081 3.909 124.6987 -116.6291 -0.4422 179.4907 -179.6876 0.2452 0.3423 179.983 -179.4163 0.2244 -0.0766 179.0589 179.4465 -1.4179 -0.6023 178.4844 179.5198 -1.3936 0.6487 -179.2839 -178.4857 1.5818 28.8523 149.634 -90.8076 -152.0357 -31.2541 88.3044 0.0704 -179.5683 -179.0149 1.3464 -86.0516 33.608 154.3896 93.0096 -147.3308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 366.07056099999977 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6.079852 6.328508 8.695278 9.564687 10.053830 0.000000 9.249553 10.573781 7.587412 7.865027 6.252679 7.869761 8.992254 8.221984 4.861761 7.820567 4.131858 9.060429 9.251152 4.604684 8.579399 2.737464 9.586742 2.182574 9.876246 3.417965 6.941908 5.162675 10.575285 1.104465 8.258552 9.150114 10.026754 9.706604 5.556892 8.552720 2.540088 10.756171 3.740085 7.465134 5.909893 7.005701 4.921353 5.980835 5.755538 10.217658 11.023670 11.453421 1.780815 0.000000 9.104086 10.377124 7.351108 7.803644 6.273402 7.267986 8.937992 8.007056 4.863372 7.737523 4.640035 9.299845 8.818423 4.102317 8.365789 3.437932 9.161399 2.179961 9.353603 2.707590 7.177462 5.980412 10.076028 1.104000 8.625652 9.437157 10.302540 9.207852 4.811939 8.436056 3.764867 10.112294 2.496959 7.870679 6.151457 7.318595 6.032843 6.698926 6.542677 9.744356 10.357827 11.050058 1.780625 1.786215 0.000000 0.1828103 0.1681183 0.1036208 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= 281 281 282 283 284 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 96705 LenC2= 16534 LenP2D= 48796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 285 285 287 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2183.35747352063 -2178.12196441910 5.235509101537 -2183.58150986004 -5.459545440947 -2183.99904750766 -0.417537647620 -2184.03207721896 -0.033029711296 -2184.04241036349 -0.010333144526 -2184.04345900258 -0.001048639093 -2184.04384813878 -0.000389136199 -2184.04385659726 -0.000008458479 -2184.04385918501 -0.000002587754 -2184.04435534682 -0.000496161808 -2184.04435688845 -0.000001541636 -2184.04435639061 0.000000497846 -2184.04435710217 -0.000000711565 -2184.04435712016 -0.000000017983 -2184.04435712572 -0.000000005568 -2184.04435712607 -0.000000000348 -2184.04435712614 -0.000000000064 -2184.04435712619 -0.000000000052 -2184.04435713 19 2.178106431696e+03 -1.064238661286e+04 3.533079598707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19282985e+00 -2.22033621e-01 -1.57782092e+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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015955917 -0.032369782 0.018132849 0.014722589 0.034507232 0.008021282 0.012735578 0.003158924 -0.004967629 0.017680740 0.031439540 -0.044653836 0.020600874 -0.043006830 -0.038436136 -0.006117526 0.006890546 0.088500338 0.016322583 -0.004639066 -0.041978266 -0.025105413 0.012320641 0.011618823 -0.029880219 -0.003991925 0.017609309 0.005829668 -0.007454297 -0.018811976 0.007265886 -0.004227152 -0.021229553 -0.005655406 -0.001695310 -0.007170322 0.000179458 0.009422410 0.015892253 -0.009603285 0.000480832 0.015741810 0.000966448 0.002026175 0.003164229 0.000301485 0.001941909 0.004540162 -0.014571245 0.002343009 0.000807831 -0.014033253 -0.006093736 0.003608482 0.006250725 0.000152787 0.005871680 0.004156334 0.002756098 0.002548479 0.003157098 -0.005579522 -0.006716895 0.003522304 0.000778149 -0.007416094 -0.008647698 -0.000630354 0.001761042 -0.006602828 -0.005111765 0.002297645 -0.002129550 -0.006192850 0.000691086 -0.002447778 0.006095105 -0.000467383 0.005145161 0.000578953 0.003148037 0.006149036 -0.002372500 0.003156853 0.009173604 0.004680196 0.003292210 -0.003063699 -0.001001165 -0.004910940 -0.001390867 -0.002812124 -0.004757842 -0.003092013 0.001970159 0.004824296 -0.003235893 0.000639558 0.004685516 0.001324301 0.003712345 -0.007146955 0.005528291 -0.000884312 0.001255337 -0.004508348 -0.002002467 -0.004756877 -0.003925288 -0.003109884 -0.002955329 0.006717505 0.002555752 -0.001362116 0.006623163 -0.005165892 -0.002336717 -0.004636725 -0.000423649 -0.004826761 -0.002501533 0.002046269 0.005392006 -0.004283672 0.007720368 -0.001280811 -0.008076620 0.003488231 -0.001670845 -0.003620113 -0.003874453 -0.004102400 -0.003179778 0.000933849 0.005394129 0.088500338 0.013922843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2184.10127289644 -2184.10131223091 -0.000039334471 -2184.10130285718 0.000009373731 -2184.10131293208 -0.000010074906 -2184.10159753948 -0.000284607399 -2184.10159847854 -0.000000939060 -2184.10159808880 0.000000389741 -2184.10159855122 -0.000000462426 -2184.10159857627 -0.000000025040 -2184.10159857713 -0.000000000868 -2184.10159857742 -0.000000000291 -2184.10159857743 -0.000000000003 -2184.10159857745 -0.000000000023 -2184.10159858 13 2.175736294422e+03 -1.035722486452e+04 3.392232768667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74387 1.22397 0.97487 1.01113 1.09282 0.92003 1.79698 1.79385 1.79573 0.22798 0.22812 0.22789 0.84751 0.80902 0.83399 0.83852 0.75129 0.80184 0.74387 1.22397 0.97486 1.01112 1.09227 0.91936 1.80056 1.78329 1.80270 0.22766 0.22926 0.22722 0.89340 0.67107 0.92400 0.91703 0.55209 0.93972 0.74233 1.22717 0.95605 1.02440 1.03655 0.30661 1.83077 1.82630 1.83007 0.16529 0.16657 0.16489 0.57068 0.51164 0.56648 0.32383 0.31938 0.14756 1.13237 0.85938 0.93303 0.95630 1.15905 1.12680 1.13159 0.41329 0.38265 0.45625 1.13236 0.85938 0.93328 0.96058 1.10037 1.04109 1.27898 0.37334 0.35811 0.50491 1.13274 0.85899 0.96919 1.02081 1.16968 1.17677 0.95760 0.46743 0.46020 0.34254 1.17477 0.81374 0.70927 0.93108 0.82802 0.71384 0.88190 0.21494 0.15204 0.16447 1.17444 0.81389 0.76758 0.35903 0.81141 0.79940 0.91753 -0.02624 0.07808 0.08654 1.17445 0.81390 0.76787 0.35872 0.74740 0.82916 0.95200 0.03167 0.13755 -0.04688 1.17439 0.81395 0.75770 0.38622 0.86654 0.87407 0.84210 -0.07317 -0.01132 0.02962 1.17439 0.81394 0.75640 0.39200 0.88024 0.82450 0.87954 -0.01311 0.08378 -0.11250 1.17421 0.81433 0.72638 0.66534 0.94986 0.95368 0.81947 0.20193 0.20124 0.05051 1.17436 0.81405 0.75435 0.52133 0.90652 0.86015 0.85899 0.18228 0.06042 0.16240 1.17435 0.81406 0.75203 0.54040 0.88561 0.83482 0.90896 0.09332 0.19696 0.12727 1.17438 0.81398 0.74966 0.56672 0.88816 0.87044 0.85713 0.24822 0.16515 0.23049 1.17438 0.81398 0.74935 0.56941 0.87581 0.82910 0.91062 0.16696 0.24723 0.21888 1.17442 0.81406 0.75849 0.37931 0.86865 0.86032 0.84307 -0.08742 -0.03420 -0.04312 1.17442 0.81405 0.75810 0.38128 0.86527 0.80937 0.89775 -0.03725 0.07144 -0.19701 1.17439 0.81406 0.75091 0.55900 0.87211 0.87964 0.86179 0.09265 0.18918 0.19646 1.17439 0.81405 0.75080 0.56384 0.87998 0.81698 0.91472 0.15674 0.17445 0.14747 1.17418 0.81429 0.72200 0.73811 0.93260 0.90178 0.89837 0.23264 0.18522 0.19842 1.17419 0.81431 0.72243 0.73484 0.91863 0.93282 0.88067 0.21473 0.23090 0.17602 1.17419 0.81433 0.72343 0.73076 0.90051 0.90012 0.93050 0.19955 0.19307 0.24436 1.17419 0.81433 0.72336 0.73120 0.88676 0.91012 0.93454 0.17161 0.21156 0.25216 0.50224 0.22793 0.50144 0.23250 0.50344 0.23566 0.51011 0.23257 0.50719 0.20472 0.51640 0.24628 0.51626 0.24501 0.51544 0.24993 0.51531 0.24868 0.50698 0.26068 0.50672 0.24442 0.51159 0.26854 0.51142 0.26727 0.50760 0.25442 0.50669 0.25455 0.51035 0.26512 0.50999 0.26358 0.50703 0.25787 0.50703 0.25740 0.50998 0.26466 0.51023 0.26336 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 38 39 40 41 42 43 44 45 Cl Cl P O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.080585 0.066531 1.283416 -0.550712 -0.542394 -0.555960 -0.584068 0.218350 0.234162 0.339906 0.320807 -0.556951 -0.294850 -0.327777 -0.564354 -0.555713 0.466423 0.462566 -0.390180 -0.393424 -0.797611 -0.799524 -0.810820 -0.809834 0.269833 0.266057 0.260899 0.257326 0.288089 0.237324 0.238731 0.234630 0.236014 0.232334 0.248864 0.219869 0.221306 0.237980 0.238764 0.224531 0.226424 0.235109 0.235574 0.225350 0.226416 0.00000 -9.33740578e-01 -2.55788560e-01 -1.49118196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3733 -0.6501 -3.7902 4.5190 -153.8661 -151.9958 -163.7468 0.0393 -6.7914 4.0081 2.6702 4.5404 -7.2106 0.0393 -6.7914 4.0081 -177.3449 18.5440 -60.5073 -108.5019 -16.9779 -42.2258 -64.9525 -20.9880 -8.1869 9.5922 -5957.7088 -6704.7354 -1517.7798 -107.3378 -418.9619 -113.0386 186.3982 -375.4499 10.0488 -1998.8241 -1223.2626 -1354.2708 -33.8769 -103.2691 -22.6500 0 -2184.1015986 3.984E-9 1.875E-5 1.9852084,3.3756887,-5.360897,0.0292254,-5.049263,2.9799037 C01 [X(C18H21Cl2O3P1)] -0.9337406 -0.2557886 -1.491182 @ -0.000014494 0.000005369 -0.000020496 0.000007933 -0.000000251 -0.000000611 0.000006568 -0.000023448 0.000071236 -0.000031879 0.000067080 -0.000066285 0.000021875 -0.000061026 0.000076282 0.000038977 -0.000009584 -0.000033193 0.000005198 -0.000025554 0.000035332 0.000040976 -0.000013691 0.000007038 -0.000013484 0.000026236 -0.000065611 0.000006095 -0.000003500 0.000011572 -0.000004340 0.000003162 0.000002020 0.000001460 0.000011091 -0.000013653 -0.000007711 -0.000006967 0.000017030 0.000023617 -0.000010456 -0.000006194 0.000007011 0.000009601 0.000010395 0.000011860 0.000007699 -0.000010346 -0.000005969 -0.000008258 0.000003630 -0.000006540 0.000004243 -0.000003112 0.000006398 -0.000013512 0.000002028 -0.000014698 -0.000000341 0.000012996 -0.000026530 0.000000990 -0.000017677 -0.000001009 -0.000003336 0.000003833 0.000008819 0.000006402 0.000011029 -0.000008824 0.000006843 0.000004123 0.000001791 -0.000011609 -0.000000990 -0.000003586 -0.000001596 0.000001739 -0.000003547 -0.000010301 -0.000002629 0.000009191 -0.000000768 0.000005835 -0.000002726 -0.000001943 0.000004646 0.000001838 0.000006911 0.000001449 -0.000009799 0.000006875 -0.000005241 0.000012014 0.000001158 0.000004407 -0.000004768 -0.000004453 -0.000004061 -0.000013455 -0.000004097 0.000008623 0.000005167 0.000028429 0.000001380 -0.000004059 0.000013545 -0.000026476 -0.000006632 0.000008527 -0.000016778 -0.000017834 -0.000010430 -0.000001521 -0.000018027 -0.000011070 -0.000008348 0.000006937 0.000004095 0.000010451 0.000010476 0.000005071 0.000006651 0.000006447 0.000003763 0.000006165 -0.000005433 0.000001572 -0.000008867 -0.000007546 -0.000000504 -0.000003421 -0.000007760 0.000008032 -0.000004380 366.07056099999977 AuxInfo=1/0/N:23,24,21,22,12,19,20,13,14,15,16,17,18,10,11,8,9,7,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,24.4/rA:45ClClP4OOO1CC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s8;s9;s7;s8;s9;s10;s11;s15;s16;s13s17;s14s18;s10;s11;s17;s18;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000156738 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21Cl2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.07056099999977 0 1 AuxInfo=1/0/N:23,24,21,22,12,19,20,13,14,15,16,17,18,10,11,8,9,7,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,24.4/rA:45ClClP4OOO1CC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s8;s9;s7;s8;s9;s10;s11;s15;s16;s13s17;s14s18;s10;s11;s17;s18;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30918.inp" -scrdir="/scratch/" chk=000156738-Freq.chk nprocshared=12 mem=21GB #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 000156738 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 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000228 0.000061 0.069356 0.025629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.176087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.1542235968 306 696 306 101 101 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 45 45 45 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 0 0 0 0 0 0 0 0 366.07056099999977 AuxInfo=1/0/N:23,24,21,22,12,19,20,13,14,15,16,17,18,10,11,8,9,7,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,24.4/rA:45ClClP4OOO1CC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s8;s9;s7;s8;s9;s10;s11;s15;s16;s13s17;s14s18;s10;s11;s17;s18;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046506 0.000000 3.053924 3.034383 0.000000 4.463785 3.409360 1.748160 0.000000 3.348891 4.409884 1.738557 2.714234 0.000000 3.619276 3.583780 1.586202 2.844897 2.853562 0.000000 1.870170 1.879665 1.921729 2.803009 2.740025 3.032955 0.000000 5.677621 4.191381 2.813807 1.431842 3.893166 3.283496 4.052705 0.000000 4.635124 5.726096 2.794725 3.464753 1.431946 3.461092 4.149517 4.309785 0.000000 6.855462 5.518482 3.920180 2.424190 4.563056 4.450042 5.222331 1.418098 4.635519 0.000000 5.605126 6.703403 3.938603 4.200101 2.416199 4.819151 5.049115 5.031528 1.418223 5.027134 0.000000 2.795301 2.796197 2.886991 3.129626 3.086730 4.316296 1.517666 4.490044 4.447067 5.394987 4.945161 0.000000 5.962049 4.062558 3.359280 2.473306 4.798249 3.279332 4.456205 1.408549 5.295870 2.475686 6.213638 5.192860 0.000000 5.217406 6.297141 3.300793 4.134854 2.481149 3.294075 4.922536 4.654067 1.409792 4.991581 2.477584 5.539050 5.392472 0.000000 8.074566 6.483598 5.120599 3.708243 5.887035 5.356439 6.449352 2.415896 5.854503 1.416315 6.253121 6.710769 2.813067 5.993185 0.000000 6.874123 8.015517 5.128173 5.335661 3.703340 5.757593 6.404252 5.929347 2.416546 5.698802 1.415853 6.359353 7.082676 2.816368 6.744535 0.000000 8.316949 6.436777 5.475794 4.253018 6.555826 5.388857 6.748231 2.822983 6.644808 2.485952 7.265684 7.236006 2.460193 6.611600 1.418287 7.800623 0.000000 7.319222 8.471163 5.455401 5.821171 4.253437 5.694259 6.967476 6.207598 2.823443 6.006254 2.485478 7.199151 7.181478 2.462866 6.875502 1.418855 7.786785 0.000000 7.346340 5.331094 4.717270 3.750989 6.069811 4.452397 5.862501 2.430012 6.381403 2.851830 7.225914 6.558337 1.410564 6.323677 2.433833 7.928182 1.417623 7.903507 0.000000 6.574085 7.686209 4.670043 5.286592 3.755285 4.587464 6.310610 5.617366 2.429096 5.666090 2.850109 6.826681 6.385781 1.411448 6.504988 2.433492 7.202261 1.417273 7.127304 0.000000 7.050131 6.169666 4.264713 2.842379 4.330974 5.121644 5.476570 2.554690 4.206781 1.515063 4.171810 5.314736 3.861492 4.826802 2.563758 4.770720 3.878646 5.332953 4.366774 5.342518 0.000000 5.617299 6.620672 4.320317 4.324408 2.824275 5.555519 4.932341 5.343946 2.552791 5.315031 1.515026 4.376750 6.631914 3.861887 6.634874 2.564322 7.737916 3.879144 7.714417 4.365060 4.257457 0.000000 9.783774 7.800347 6.966132 5.771309 8.039390 6.753696 8.234661 4.342003 8.040241 3.872517 8.617782 8.730184 3.854924 7.898453 2.554800 9.022949 1.519223 8.907461 2.555919 8.345968 5.116352 9.128864 0.000000 8.804951 9.963860 6.938021 7.219962 5.772378 7.072198 8.484683 7.462435 4.342441 7.091118 3.872152 8.696625 8.405084 3.857142 7.782637 2.555435 8.706414 1.519162 8.973311 2.555883 6.370610 5.117576 9.668953 0.000000 2.972549 3.782215 3.075406 3.457034 2.625302 4.561533 2.155025 4.881069 3.870394 5.618324 4.171662 1.102871 5.766213 5.091886 7.005099 5.579909 7.684146 6.518346 7.126610 6.290757 5.277971 3.480533 9.195029 7.991971 0.000000 3.780674 2.969107 3.063820 2.657435 3.428298 4.544262 2.157990 3.896607 4.653994 4.672019 5.039571 1.103302 4.692658 5.768084 5.952558 6.417731 6.534571 7.296823 5.977099 6.996075 4.584662 4.402251 7.999785 8.759833 1.796651 0.000000 2.972631 2.973975 3.861301 4.138751 4.092923 5.168065 2.156320 5.436242 5.467117 6.371477 5.925417 1.102838 6.016113 6.550240 7.645318 7.340396 8.104193 8.213660 7.363062 7.847658 6.316211 5.242406 9.571452 9.708502 1.799362 1.798835 0.000000 5.305296 3.288094 3.105763 2.711975 4.755229 2.820752 3.947089 2.174105 5.450940 3.460173 6.517912 4.909712 1.094349 5.523175 3.907312 7.484734 3.454772 7.568478 2.184004 6.651354 4.728270 6.930751 4.738250 8.864056 5.588031 4.582261 5.631017 0.000000 4.852104 5.850603 3.019402 4.111426 2.723849 2.534736 4.673982 4.548200 2.175490 5.126468 3.462069 5.567682 5.016503 1.094594 6.045207 3.910845 6.435096 3.458382 5.951985 2.187310 5.272475 4.727964 7.706707 4.741663 5.293106 5.858649 6.535386 4.984481 0.000000 9.001816 7.502637 6.026406 4.583666 6.591958 6.321126 7.372311 3.409643 6.399569 2.164070 6.598438 7.507520 3.910561 6.544487 1.097501 6.921078 2.175484 7.058721 3.428689 6.866517 2.756655 6.949004 2.753187 7.801274 7.714583 6.704566 8.450879 5.004782 6.725357 0.000000 7.701191 8.838424 6.049312 6.100459 4.576219 6.792540 7.199206 6.689774 3.410292 6.306635 2.163996 6.965304 7.919834 3.913874 7.320585 1.097526 8.479819 2.176238 8.725336 3.428585 5.185923 2.758351 9.655660 2.754412 6.117938 6.968359 7.900499 8.384227 5.008316 7.366263 0.000000 7.800777 5.649324 5.398459 4.637835 6.872157 4.904537 6.430202 3.421964 7.233931 3.947927 8.172748 7.254638 2.169494 7.069321 3.431629 8.873818 2.180401 8.763506 1.096160 7.884455 5.462792 8.704942 2.765655 9.814265 7.901622 6.735604 7.982822 2.508772 6.567104 4.340064 9.712109 0.000000 7.210137 8.290911 5.338237 6.015991 4.643834 4.946058 7.041242 6.183827 3.420738 6.248283 3.946193 7.705636 6.773549 2.168548 6.918437 3.431300 7.471085 2.179761 7.384361 1.096109 6.095330 5.461105 8.496214 2.765266 7.236575 7.890829 8.718334 7.011947 2.510738 7.271117 4.340071 8.040262 0.000000 6.800950 5.861839 4.307268 2.794769 4.319822 5.429861 5.152611 2.878361 4.453418 2.175391 4.306686 4.716027 4.219789 5.329848 3.296873 5.103060 4.530297 5.894069 4.881650 5.976469 1.105519 4.006475 5.797012 7.008681 4.694664 3.879759 5.637422 4.970724 5.794946 3.527923 5.427192 5.958948 6.829607 0.000000 6.628859 6.229616 3.877017 2.845095 3.603096 4.717289 5.254434 2.876329 3.230361 2.175925 3.134846 5.164642 4.209333 3.851192 3.297659 3.684691 4.524233 4.245649 4.868724 4.302382 1.106300 3.442737 5.799307 5.340981 4.943791 4.630297 6.226155 4.954474 4.428321 3.531855 4.173817 5.940824 5.116538 1.774767 0.000000 8.141292 7.233862 5.341962 3.931538 5.321803 6.112037 6.576891 3.465946 5.017503 2.168654 4.794736 6.359647 4.643714 5.543018 2.663215 5.135631 4.080094 5.649391 4.875330 5.827100 1.103064 4.882853 5.067116 6.469927 6.281496 5.591320 7.338792 5.603541 6.061061 2.393105 5.388579 5.953109 6.520434 1.791134 1.789464 0.000000 6.675083 7.653320 5.391115 5.242508 3.914493 6.603208 5.993251 6.149604 3.465533 5.912400 2.170364 5.319830 7.490970 4.646940 7.154262 2.668170 8.360084 4.085245 8.485648 4.877481 4.665799 1.103039 9.681896 5.073546 4.406580 5.264563 6.121361 7.879206 5.605757 7.314924 2.400484 9.513189 5.955636 4.398788 3.891834 5.077566 0.000000 5.471077 5.981717 3.920807 3.565457 2.772644 5.299656 4.452233 4.582495 2.850870 4.536839 2.173862 3.766776 5.912450 4.198282 5.886816 3.318787 6.999287 4.542343 6.988349 4.872845 3.478803 1.105888 8.403159 5.819540 3.039184 3.564911 4.668392 6.259413 4.938732 6.228844 3.567849 7.998176 5.947954 3.044583 2.869038 4.181897 1.792192 0.000000 5.049869 6.439415 4.398369 4.698341 2.822031 5.674240 4.645072 5.894977 2.894000 6.078914 2.174036 4.011093 7.099235 4.224414 7.450263 3.273469 8.466508 4.508672 8.291069 4.868315 5.150323 1.105831 9.907796 5.775598 2.973771 4.275230 4.735703 7.243304 4.977809 7.858035 3.493207 9.230006 5.942241 4.797045 4.385916 5.866904 1.789802 1.774572 0.000000 10.408291 8.618191 7.477550 6.263936 8.364555 7.299089 8.870648 4.859805 8.188137 4.115444 8.638614 9.300913 4.613364 8.001921 2.716143 8.882700 2.181816 8.716167 3.432541 8.270877 5.134464 9.197233 1.104266 9.326892 9.660601 8.559470 10.197968 5.570311 7.917337 2.500459 9.439788 3.764623 8.386791 5.917136 5.777160 4.870714 9.648879 8.528041 10.059721 0.000000 10.002737 8.024023 7.275538 6.283345 8.453103 6.828061 8.568422 4.865093 8.460573 4.629459 9.168726 9.226336 4.115388 8.169057 3.423622 9.559472 2.180619 9.314849 2.726321 8.617987 5.960768 9.791359 1.104199 10.059474 9.728642 8.580302 10.052279 4.829697 7.846771 3.740388 10.266211 2.531489 8.648460 6.677552 6.536259 5.996430 10.406438 9.116781 10.527854 1.786319 0.000000 10.267556 8.048082 7.551375 6.230355 8.675604 7.462794 8.633067 4.840986 8.787403 4.375315 9.316549 9.025246 4.343803 8.768897 3.095603 9.795988 2.179018 9.790915 3.079071 9.280196 5.568630 9.683756 1.107602 10.586955 9.562665 8.215074 9.790628 5.182786 8.595118 3.205308 10.382786 3.188198 9.495400 6.091380 6.388826 5.481495 10.215759 8.872828 10.444349 1.781077 1.780660 0.000000 9.421820 10.281467 7.273032 7.318724 6.255952 7.400134 8.909456 7.373880 4.842384 6.817121 4.347435 9.097108 8.314030 4.372264 7.348172 3.062316 8.301778 2.178971 8.729869 3.112394 6.088909 5.524925 9.142815 1.107522 8.458492 9.031909 10.145026 8.890197 5.224356 7.233234 3.147868 9.583313 3.243893 6.819460 5.153936 6.015569 5.414542 6.079853 6.328507 8.695278 9.564687 10.053830 0.000000 9.249553 10.573781 7.587412 7.865028 6.252678 7.869760 8.992255 8.221984 4.861761 7.820567 4.131858 9.060429 9.251151 4.604683 8.579398 2.737463 9.586742 2.182574 9.876245 3.417965 6.941909 5.162675 10.575286 1.104465 8.258552 9.150114 10.026754 9.706604 5.556892 8.552720 2.540088 10.756170 3.740085 7.465134 5.909893 7.005701 4.921352 5.980835 5.755538 10.217658 11.023670 11.453421 1.780815 0.000000 9.104086 10.377123 7.351108 7.803644 6.273402 7.267985 8.937992 8.007056 4.863372 7.737522 4.640035 9.299845 8.818423 4.102317 8.365789 3.437931 9.161399 2.179961 9.353602 2.707590 7.177462 5.980412 10.076027 1.103999 8.625652 9.437157 10.302540 9.207852 4.811939 8.436056 3.764867 10.112293 2.496959 7.870679 6.151457 7.318594 6.032842 6.698926 6.542677 9.744356 10.357827 11.050058 1.780624 1.786215 0.000000 C18H21Cl2O3P 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 0 0 0 0 0 0 0 0 366.07056099999977 AuxInfo=1/0/N:23,24,21,22,12,19,20,13,14,15,16,17,18,10,11,8,9,7,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,24.4/rA:45ClClP4OOO1CC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s8;s9;s7;s8;s9;s10;s11;s15;s16;s13s17;s14s18;s10;s11;s17;s18;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1828103 0.1681183 0.1036208 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= 19701 NPrTT= 96705 LenC2= 16534 LenP2D= 48796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 285 285 286 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2183.42944352944 -2181.77576507908 1.653678450368 -2183.29082879552 -1.515063716449 -2184.01145315914 -0.720624363620 -2184.05653657629 -0.045083417148 -2184.09558349581 -0.039046919523 -2184.09928299135 -0.003699495536 -2184.10099276437 -0.001709773024 -2184.10125543545 -0.000262671076 -2184.10136405662 -0.000108621172 -2184.10138669307 -0.000022636450 -2184.10169256757 -0.000305874501 -2184.10169262308 -0.000000055503 -2184.10169333372 -0.000000710642 -2184.10169384591 -0.000000512195 -2184.10169399463 -0.000000148717 -2184.10169399976 -0.000000005134 -2184.10169400021 -0.000000000444 -2184.10169400029 -0.000000000085 -2184.10169400031 -0.000000000016 -2184.10169400 20 2.175735864864e+03 -1.035722447956e+04 3.392232697096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933534. IVT= 305560 IEndB= 305560 NGot= 2818572288 MDV= 1715105823 LenX= 1715105823 LenY= 1715011746 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641396. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 4.41D+02 6.94D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.31D+02 2.49D+00. 135 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 8.65D-01 1.13D-01. 135 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 5.95D-04 1.49D-03. 93 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 9.42D-08 2.00D-05. 12 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.08D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.47D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.681 4.317 269.927 -20.122 2.901 207.842 467.263 14.005 457.041 -68.164 -3.626 438.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5357.100S 2017-08-31T09:54:24.000+02:00 -100.72348 -100.72196 -76.51541 -18.81378 -18.81148 -18.76486 -10.05289 -9.97076 -9.96657 -9.92612 -9.92410 -9.92023 -9.91851 -9.91526 -9.90889 -9.90729 -9.90704 -9.90703 -9.90359 -9.90320 -9.89763 -9.89502 -9.89268 -9.89240 -9.20203 -9.20055 -7.02841 -7.02708 -7.01408 -7.01349 -7.01243 -7.01199 -6.48551 -4.70256 -4.70214 -4.70001 -0.98931 -0.95805 -0.89972 -0.83881 -0.78593 -0.78137 -0.76215 -0.71701 -0.71010 -0.70158 -0.69302 -0.69040 -0.64624 -0.62858 -0.62464 -0.61671 -0.59677 -0.55859 -0.55499 -0.53759 -0.52365 -0.50503 -0.48947 -0.45901 -0.44378 -0.43671 -0.43507 -0.42934 -0.42056 -0.41695 -0.40222 -0.39255 -0.39022 -0.38435 -0.38097 -0.37319 -0.37097 -0.36971 -0.36837 -0.36558 -0.36414 -0.35554 -0.35274 -0.35047 -0.34674 -0.34084 -0.33839 -0.32188 -0.31366 -0.31211 -0.30961 -0.30308 -0.30093 -0.29919 -0.29231 -0.28627 -0.28246 -0.27691 -0.27162 -0.25776 -0.25252 -0.22567 -0.22137 -0.20981 -0.20172 -0.08945 -0.06345 -0.05995 -0.04058 -0.03566 -0.03320 -0.02826 0.00292 0.01424 0.04016 0.07413 0.08050 0.08786 0.09291 0.09707 0.09759 0.09914 0.10476 0.11803 0.12047 0.13228 0.13529 0.14063 0.14325 0.14619 0.15218 0.15600 0.15664 0.15931 0.16182 0.16260 0.16595 0.16960 0.17307 0.17627 0.17686 0.18516 0.18889 0.19190 0.19729 0.20998 0.22305 0.22838 0.22898 0.23354 0.23898 0.24248 0.25200 0.25621 0.26382 0.27444 0.27876 0.28842 0.29297 0.30141 0.30762 0.31024 0.31551 0.32320 0.32671 0.33507 0.33851 0.34619 0.35032 0.35680 0.36380 0.36571 0.36846 0.37559 0.37802 0.38022 0.38572 0.38653 0.39068 0.39749 0.39977 0.40193 0.40371 0.40729 0.41240 0.42095 0.42693 0.44016 0.44625 0.45133 0.45790 0.47025 0.47540 0.47955 0.48755 0.50216 0.50907 0.51566 0.51852 0.52954 0.55828 0.56758 0.57129 0.58239 0.58354 0.60967 0.62475 0.62725 0.63521 0.64078 0.64968 0.66333 0.67535 0.68134 0.70438 0.71016 0.72110 0.72777 0.73393 0.74299 0.74655 0.76021 0.76503 0.78876 0.80039 0.81582 0.84044 0.85549 0.88743 0.88855 0.89517 0.89697 0.91216 0.92765 0.93495 0.95137 0.96016 0.96389 0.97692 0.98300 0.99629 1.00999 1.01311 1.01690 1.03332 1.04838 1.06553 1.06790 1.07860 1.09027 1.09935 1.10263 1.11023 1.12944 1.13951 1.16193 1.16324 1.17727 1.18938 1.19983 1.21083 1.21529 1.24054 1.26095 1.26574 1.29901 1.31305 1.31874 1.32934 1.43318 1.44840 1.54459 1.69290 1.73691 4.69799 4.75547 4.77452 5.85703 5.88422 5.88612 5.89193 5.89878 5.91059 6.31409 8.63686 8.72544 22.28505 22.29498 22.44078 22.53087 22.53462 22.58145 22.58534 22.58956 22.62547 22.62704 22.63323 22.64693 22.66391 22.67004 22.70504 22.70976 22.78909 22.79258 41.48346 41.52048 41.53855 166.69190 217.50914 217.60559 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 38 39 40 41 42 43 44 45 Cl Cl P O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.080592 0.066607 1.282511 -0.550485 -0.542213 -0.555576 -0.584159 0.218308 0.233892 0.339946 0.320776 -0.556723 -0.294887 -0.327429 -0.564276 -0.555728 0.466238 0.462470 -0.389994 -0.393336 -0.797622 -0.799612 -0.810878 -0.809842 0.269777 0.266007 0.260893 0.257388 0.288103 0.237307 0.238698 0.234603 0.236015 0.232337 0.248870 0.219848 0.221321 0.237979 0.238794 0.224539 0.226445 0.235130 0.235585 0.225350 0.226429 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 21 22 23 24 Cl Cl P O O O C C C C C C C C C C C C C C C C C C 0.080592 0.066607 1.282511 -0.550485 -0.542213 -0.555576 -0.584159 0.218308 0.233892 0.339946 0.320776 0.239954 -0.037499 -0.039326 -0.326969 -0.317030 0.466238 0.462470 -0.155390 -0.157321 -0.096567 -0.101517 -0.124765 -0.122477 0.00000 -5.18512642e-01 -1.04721092e+00 1.33967334e+00 2.81681164e+02 4.31730139e+00 2.69926863e+02 -2.01222976e+01 2.90136673e+00 2.07841787e+02 -11.6993 -2.2518 -0.0028 -0.0009 0.0014 3.1369 5.6929 12.4924 17.5090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2111 12.0773 17.3430 22.0678 26.4639 31.5381 41.9258 52.2600 71.6741 89.2432 104.7785 120.3621 139.8028 149.2697 151.3340 163.5417 174.4362 198.9541 199.4347 201.6211 220.0638 246.6211 252.0509 269.6677 274.4082 280.8568 312.6797 319.2742 329.5928 343.3996 383.5923 391.5180 436.9263 438.1152 450.5118 456.3089 460.0563 478.8063 508.6247 551.8803 556.0347 559.9935 564.6809 602.1014 623.6710 634.1432 703.8937 713.7153 716.1543 720.0564 721.2899 801.8800 808.5849 819.0944 828.7914 883.3367 885.1187 927.5229 928.3003 947.9859 957.9169 981.3552 982.0600 1017.9014 1018.5928 1045.0332 1046.1731 1048.8008 1049.5364 1050.2410 1058.3745 1075.2225 1098.6658 1105.2227 1116.1105 1164.1177 1167.6880 1186.6022 1191.9350 1254.7511 1257.0587 1289.7733 1291.8239 1370.4435 1371.9067 1391.0045 1397.3763 1398.5589 1399.1286 1401.9940 1404.1018 1404.8881 1440.7355 1451.9817 1461.6112 1462.8690 1466.6479 1468.1555 1473.7885 1474.1532 1477.2908 1478.4817 1492.0966 1493.3761 1595.4640 1595.5587 1614.7227 1615.6105 2974.8172 2974.9099 2979.6902 2980.4917 3005.2541 3055.9014 3055.9680 3057.0296 3057.7594 3084.8276 3085.2338 3090.2957 3091.3063 3113.4460 3115.2056 3117.6025 3118.0001 3132.5290 3134.3070 3164.8031 3165.8782 1.1023 3.2933 4.6205 5.6665 4.2617 6.9112 1.0104 5.7988 5.7827 5.7605 4.3491 1.0450 1.1089 5.1967 5.4878 9.1266 8.3951 3.3484 4.3119 2.9351 5.7661 6.9232 4.6657 1.1047 2.4499 3.0352 3.4220 5.7406 4.6915 4.9765 5.2800 6.6043 3.3680 3.2792 3.8501 5.4341 4.6003 4.4550 6.4669 4.4594 4.0586 4.0843 3.7413 6.9783 5.4402 7.6924 4.2639 4.6303 5.2608 3.3467 3.8907 6.2596 6.7118 1.3883 1.3503 1.3004 1.2948 3.3491 3.3881 1.3636 1.3470 1.4970 1.4944 1.4920 1.4935 1.5937 1.5671 6.2308 1.6556 1.5506 2.7791 1.5137 3.5730 3.0043 2.5619 1.5192 1.5871 1.7019 1.7864 2.4990 2.5815 1.6754 1.6310 6.7084 7.0752 1.1961 1.2890 1.2259 1.2338 1.2871 2.6693 2.5531 1.0417 1.0511 1.0776 1.0811 1.2368 1.3010 1.0564 1.0650 1.1813 1.2337 1.6876 1.9315 6.8961 7.0158 6.2579 6.3755 1.0388 1.0388 1.0371 1.0368 1.0342 1.0949 1.0950 1.0971 1.0970 1.0997 1.0997 1.0994 1.0995 1.1005 1.1010 1.0914 1.0914 1.0895 1.0897 1.0963 1.0959 0.0001 0.0003 0.0008 0.0016 0.0018 0.0041 0.0010 0.0093 0.0175 0.0270 0.0281 0.0089 0.0128 0.0682 0.0741 0.1438 0.1505 0.0781 0.1010 0.0703 0.1645 0.2481 0.1746 0.0473 0.1087 0.1411 0.1971 0.3448 0.3003 0.3458 0.4577 0.5965 0.3788 0.3708 0.4604 0.6666 0.5737 0.6018 0.9857 0.8002 0.7393 0.7546 0.7029 1.4905 1.2467 1.8226 1.2447 1.3896 1.5897 1.0223 1.1926 2.3715 2.5855 0.5488 0.5465 0.5978 0.5977 1.6976 1.7202 0.7220 0.7283 0.8495 0.8492 0.9108 0.9130 1.0255 1.0105 4.0381 1.0745 1.0077 1.8342 1.0311 2.5410 2.1622 1.8803 1.2130 1.2750 1.4118 1.4953 2.3181 2.4034 1.6421 1.6036 7.4232 7.8458 1.3636 1.4830 1.4128 1.4230 1.4905 3.1006 2.9690 1.2740 1.3057 1.3564 1.3631 1.5675 1.6522 1.3519 1.3636 1.5190 1.5889 2.2136 2.5380 10.3426 10.5234 9.6133 9.8047 5.4161 5.4165 5.4250 5.4265 5.5030 6.0243 6.0253 6.0410 6.0434 6.1660 6.1671 6.1862 6.1906 6.2852 6.2950 6.2497 6.2515 6.2992 6.3074 6.4693 6.4715 0.4653 0.1614 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