Gaussian 09 GINC-KIMIK2074 CBGUSER 000289176 EM64L-G09RevD.01 13-Apr-2018 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 369.6706999999997 0 1 AuxInfo=1/0/N:25,24,23,21,20,19,22,27,14,13,11,18,26,10,9,8,17,16,15,12,1,7,6,3,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,26.1,27.1/rA:39ClOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s4s8s10;;s13;s5s9s11;s2s8s13;s3s9s14;s7s10;s11;s13;s14;s18;s19s22;s20;s21s24;s6s7;s1s26;s19;s20;s21;s22;s23;s7;s24;s25;s2;s3;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2699.inp" -scrdir="/scratch/" chk=000289176.chk nprocshared=4 mem=3GB #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 000289176 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 35 16 16 16 16 16 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 16 36 17 37 12 15 26 18 26 33 9 12 16 15 17 11 12 18 15 19 14 16 20 17 21 22 23 28 24 29 25 30 23 31 32 25 34 35 27 38 39 1.7688 1.3443 1.0523 1.3632 0.9987 1.248 1.214 1.2133 1.4197 1.4088 1.0525 1.4386 1.4638 1.3905 1.4816 1.3801 1.4164 1.4701 1.4223 1.509 1.3884 1.4104 1.4575 1.4185 1.4576 1.4176 1.4185 1.4067 1.0952 1.3818 1.0945 1.3822 1.0918 1.3828 1.0993 1.0925 1.4152 1.0905 1.091 1.5218 1.1099 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 18 26 9 9 12 8 8 15 11 11 12 10 10 15 4 4 8 14 14 16 13 13 17 5 5 9 2 2 8 3 3 9 7 7 10 11 11 23 13 13 24 14 14 25 18 18 23 19 19 22 20 20 25 21 21 24 6 6 7 1 1 1 26 26 38 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 36 37 26 33 33 12 16 16 15 17 17 12 18 18 15 19 19 8 10 10 16 20 20 17 21 21 9 11 11 8 13 13 9 14 14 10 22 22 23 28 28 24 29 29 25 30 30 23 31 31 22 32 32 25 34 34 24 35 35 7 27 27 26 38 39 38 39 39 112.2361 112.1648 126.2365 115.7694 117.9601 120.653 119.4493 119.8976 120.1192 119.4469 120.4338 119.0152 118.2527 122.7321 121.967 121.3094 116.7236 118.244 121.1002 120.6557 118.4546 119.8795 121.6659 118.5163 119.2403 122.2433 122.3965 120.0275 117.5759 124.4034 113.698 121.8986 117.0788 120.6872 122.234 119.6331 120.5974 119.7693 119.8938 119.7229 120.3832 120.006 118.5503 121.4437 120.2773 119.1333 120.5894 120.4414 119.831 119.7276 120.3333 119.5736 120.0931 120.2333 120.48 119.2867 120.3634 120.4303 119.2063 124.3001 121.5018 114.1633 110.7503 109.2582 108.7257 111.5063 109.2161 107.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 36 36 37 37 26 26 33 33 18 18 33 33 12 12 16 16 9 9 16 16 9 9 12 12 8 8 17 17 8 8 15 15 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 15 15 16 16 20 20 14 14 20 20 14 14 16 16 13 13 21 21 13 13 17 17 7 7 10 10 11 11 28 28 13 13 29 29 14 14 30 30 18 18 31 31 20 20 34 34 6 6 6 7 7 7 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 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 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 16 16 17 17 18 18 18 18 26 26 26 26 9 9 9 9 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 25 27 27 27 27 27 27 8 13 9 14 10 22 10 22 6 27 6 27 15 17 15 17 4 10 4 10 2 13 2 13 5 11 5 11 3 14 3 14 15 19 15 19 4 8 4 8 7 22 7 22 5 9 5 9 23 28 23 28 17 21 17 21 2 8 2 8 24 29 24 29 3 9 3 9 25 30 25 30 23 31 23 31 22 32 22 32 25 34 25 34 24 35 24 35 19 32 19 32 21 35 21 35 1 38 39 1 38 39 -0.1595 179.8207 179.8713 -0.1247 -178.676 1.1739 3.5025 -176.6475 2.1218 179.9981 179.9006 -2.2231 -0.2891 179.8132 179.7621 -0.1356 179.2998 -0.7575 -0.7516 179.1911 -179.8326 0.1887 0.2182 -179.7605 -178.9005 1.1176 0.9962 -178.9857 -179.9972 -0.0013 0.1054 -179.8987 -0.0337 179.933 179.9953 -0.0379 -179.1479 0.911 0.8217 -179.1194 179.871 0.0197 -0.0989 -179.9501 179.0483 -0.9693 -0.9199 179.0624 0.0389 -179.9517 -179.9927 0.0167 -0.0359 179.9815 179.9845 0.0019 179.9175 -0.1017 -0.1033 179.8775 0.0018 179.9872 -179.9771 0.0083 -179.9175 0.0868 0.0645 -179.9312 -0.0042 -179.9999 -179.9861 0.0182 -179.8528 0.1605 -0.003 -179.9898 -0.0211 179.9646 179.9694 -0.0449 -0.0032 179.9889 -179.9882 0.0038 0.0029 -179.9916 179.9985 0.004 0.0034 -179.9823 179.9901 0.0045 0.0008 179.9954 -179.9913 0.0033 -127.499 110.6043 -7.7884 54.5587 -67.338 174.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 18145 NPrTT= 94130 LenC2= 14814 LenP2D= 46417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.46D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00901 0.01390 0.01431 0.01457 0.01481 0.01564 0.01573 0.01583 0.01657 0.01676 0.01690 0.01729 0.01763 0.01783 0.01908 0.01916 0.01977 0.01994 0.02026 0.02046 0.02086 0.02105 0.02112 0.02121 0.02138 0.02150 0.02177 0.02199 0.02210 0.03170 0.04188 0.04534 0.06241 0.06735 0.11235 0.13450 0.14575 0.15714 0.15962 0.16000 0.16000 0.16001 0.16003 0.16009 0.16066 0.16082 0.16483 0.20063 0.20906 0.22002 0.22102 0.22554 0.23092 0.23554 0.23782 0.24501 0.24767 0.24924 0.24990 0.25002 0.25005 0.25056 0.25134 0.25519 0.26240 0.27777 0.28707 0.30463 0.32047 0.32363 0.32713 0.32959 0.33387 0.33808 0.34215 0.34302 0.34507 0.34548 0.34666 0.34729 0.34781 0.35837 0.36408 0.37699 0.38354 0.39253 0.39769 0.40097 0.40390 0.41083 0.41923 0.42660 0.42799 0.43053 0.43640 0.44758 0.46243 0.46783 0.47261 0.47872 0.47981 0.48439 0.50065 0.52161 0.63926 0.71432 0.89754 0.93050 0.98018 1.15328 RFO step: Lambda=-6.45589074D-06. 1 2 3 0.00194203 0.00000328 0.00000000 0.00000272 0.00000168 0.00000168 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 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 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 D101 D102 3.55794 2.57389 2.02130 2.62227 1.87317 2.50550 2.40679 2.40310 2.67450 2.60824 1.97987 2.74614 2.74995 2.69699 2.80925 2.66551 2.70362 2.76257 2.73195 2.84978 2.66656 2.71542 2.72896 2.69270 2.75512 2.70133 2.68603 2.66194 2.06649 2.64477 2.06605 2.64798 2.07540 2.66257 2.06169 2.06947 2.69212 2.06825 2.06896 2.89494 2.07947 2.07862 1.84324 1.94300 2.22123 1.97894 2.08301 2.12318 2.10554 2.05447 2.07391 2.07457 2.13471 2.06180 2.08248 2.13890 2.14110 2.09905 2.04304 2.07102 2.09904 2.11313 2.08231 2.09948 2.10140 2.08540 2.05990 2.13789 2.15442 2.07551 2.05325 2.13014 2.05169 2.10135 2.07164 2.09434 2.11721 2.07594 2.12565 2.08160 2.09302 2.05863 2.13154 2.10251 2.05911 2.12156 2.11368 2.12104 2.04846 2.09598 2.07327 2.11394 2.11424 2.09329 2.07566 2.09035 2.10022 2.09261 2.10045 2.09018 2.09256 2.20689 2.01297 2.06331 2.03891 1.85459 1.85779 1.89813 1.89766 1.91422 -0.00097 3.13983 -3.13714 0.00462 3.14148 0.00001 0.00058 -3.14089 -0.00188 3.13335 3.13899 -0.00897 -0.00041 3.14110 3.14108 -0.00059 3.14130 0.00052 -0.00020 -3.14098 -3.14145 0.00095 0.00005 -3.14073 -3.13967 0.00019 0.00201 -3.14132 3.14097 -0.00080 -0.00071 3.14071 0.00017 -3.14151 -3.14117 0.00032 -3.14116 -0.00039 0.00018 3.14095 -3.14090 0.00058 0.00095 -3.14076 3.13986 -0.00008 -0.00164 -3.14158 -0.00077 3.14123 3.14074 -0.00046 -0.00144 3.13974 3.14087 -0.00113 -3.14073 0.00009 0.00014 3.14095 0.00058 -3.14138 -3.14028 0.00095 -3.13994 0.00183 0.00208 -3.13934 0.00094 -3.13960 -3.14107 0.00156 3.14043 -0.00164 -0.00104 3.14008 0.00030 -3.14148 3.14148 -0.00031 0.00019 3.14150 -3.14102 0.00029 -0.00019 3.14158 3.14040 -0.00102 0.00061 -3.14079 -3.14050 0.00129 -0.00039 3.14102 3.14148 -0.00029 -3.11855 1.06675 -1.01682 0.02871 -2.06918 2.13044 0.00073 -0.00019 -0.00034 -0.00011 -0.00012 -0.00076 -0.00064 -0.00072 0.00002 0.00040 0.00008 0.00031 0.00027 -0.00029 0.00006 -0.00024 0.00027 0.00025 0.00006 0.00025 -0.00011 -0.00002 0.00026 -0.00002 0.00036 0.00015 0.00006 0.00017 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00009 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00009 0.00002 0.00009 0.00010 -0.00014 -0.00001 0.00015 -0.00007 0.00003 0.00004 0.00010 0.00004 -0.00015 -0.00001 -0.00007 0.00008 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00017 0.00021 -0.00004 0.00011 -0.00011 0.00000 -0.00012 0.00016 -0.00004 0.00015 -0.00016 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00006 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00022 0.00027 -0.00005 -0.00007 -0.00001 -0.00014 0.00013 0.00016 -0.00008 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00004 0.00004 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0.00086 0.00006 0.00003 0.00009 0.00007 0.00005 0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00033 -0.00030 -0.00108 -0.00106 -0.00005 -0.00005 -0.00003 -0.00004 -0.00471 -0.00553 -0.00610 -0.00444 -0.00525 -0.00582 0.00303 -0.00036 -0.00219 -0.00038 -0.00017 -0.00156 -0.00100 -0.00119 0.00019 0.00136 0.00041 0.00098 0.00094 -0.00121 0.00029 -0.00054 0.00070 0.00075 -0.00002 0.00064 -0.00041 -0.00017 0.00069 -0.00012 0.00098 0.00027 0.00023 0.00041 0.00000 0.00001 0.00000 -0.00009 -0.00004 -0.00034 -0.00009 -0.00001 0.00006 0.00002 0.00001 -0.00013 -0.00033 0.00009 0.00105 0.00069 -0.00007 -0.00083 0.00089 -0.00037 0.00007 0.00029 0.00036 0.00001 -0.00037 0.00005 -0.00023 0.00018 0.00003 0.00012 -0.00015 -0.00005 0.00004 0.00001 -0.00010 0.00006 0.00004 -0.00004 0.00006 -0.00002 -0.00060 0.00069 -0.00008 0.00064 -0.00081 0.00018 -0.00022 0.00035 -0.00012 0.00010 -0.00008 -0.00002 0.00002 0.00026 -0.00028 -0.00010 0.00002 0.00008 -0.00009 -0.00049 0.00057 0.00019 0.00005 -0.00025 -0.00009 -0.00010 0.00019 0.00014 0.00008 -0.00023 -0.00008 0.00026 -0.00018 -0.00096 0.00186 -0.00089 -0.00145 -0.00015 -0.00167 0.00179 0.00118 0.00028 0.00051 0.00072 0.00022 0.00024 -0.00016 -0.00035 0.00149 0.00129 0.00157 0.00353 -0.00016 0.00180 -0.00041 -0.00010 -0.00057 -0.00025 0.00013 -0.00053 0.00028 -0.00038 0.00056 0.00034 0.00041 0.00019 -0.00031 0.00082 -0.00064 0.00049 -0.00001 -0.00003 0.00031 0.00029 -0.00057 -0.00051 -0.00043 -0.00037 0.00034 0.00100 0.00020 0.00086 -0.00022 -0.00003 -0.00007 0.00012 0.00074 -0.00034 0.00068 -0.00039 0.00028 0.00006 0.00034 0.00012 -0.00015 -0.00002 -0.00025 -0.00012 -0.00035 -0.00013 -0.00025 -0.00003 0.00003 0.00007 -0.00007 -0.00003 0.00021 0.00023 0.00008 0.00010 0.00012 0.00012 0.00025 0.00025 0.00071 0.00211 0.00052 0.00191 0.00022 -0.00009 0.00045 0.00014 0.00006 0.00006 0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00062 -0.00032 -0.00205 -0.00175 -0.00006 -0.00004 -0.00006 -0.00004 0.00025 0.00004 -0.00203 -0.00149 -0.00170 -0.00376 3.56097 2.57353 2.01910 2.62189 1.87300 2.50394 2.40579 2.40192 2.67469 2.60960 1.98028 2.74712 2.75090 2.69578 2.80954 2.66497 2.70432 2.76332 2.73193 2.85043 2.66615 2.71525 2.72965 2.69258 2.75609 2.70160 2.68626 2.66235 2.06649 2.64479 2.06604 2.64789 2.07536 2.66223 2.06160 2.06946 2.69218 2.06827 2.06898 2.89481 2.07915 2.07871 1.84429 1.94369 2.22116 1.97811 2.08391 2.12281 2.10561 2.05476 2.07427 2.07458 2.13434 2.06185 2.08226 2.13908 2.14113 2.09917 2.04289 2.07096 2.09908 2.11314 2.08221 2.09953 2.10144 2.08536 2.05995 2.13787 2.15382 2.07620 2.05317 2.13078 2.05088 2.10153 2.07142 2.09468 2.11708 2.07603 2.12557 2.08158 2.09304 2.05889 2.13126 2.10241 2.05913 2.12164 2.11360 2.12056 2.04903 2.09617 2.07332 2.11369 2.11415 2.09319 2.07585 2.09050 2.10030 2.09238 2.10037 2.09044 2.09237 2.20593 2.01483 2.06242 2.03747 1.85443 1.85613 1.89992 1.89883 1.91450 -0.00047 3.14055 -3.13692 0.00486 3.14132 -0.00034 0.00207 -3.13960 -0.00030 3.13689 3.13883 -0.00717 -0.00082 3.14100 3.14052 -0.00084 3.14143 0.00000 0.00008 -3.14135 -3.14090 0.00129 0.00046 -3.14055 -3.13998 0.00101 0.00137 -3.14083 3.14095 -0.00083 -0.00040 3.14100 -0.00039 3.14116 3.14158 -0.00005 -3.14082 0.00061 0.00038 -3.14137 -3.14111 0.00055 0.00088 -3.14064 3.14060 -0.00041 -0.00096 3.14121 -0.00049 3.14129 3.14107 -0.00034 -0.00159 3.13972 3.14063 -0.00125 -3.14107 -0.00005 -0.00011 3.14092 0.00061 -3.14130 -3.14035 0.00092 -3.13973 0.00206 0.00216 -3.13924 0.00106 -3.13949 -3.14082 0.00181 3.14114 0.00047 -0.00052 -3.14120 0.00052 -3.14157 -3.14126 -0.00017 0.00025 3.14156 -3.14101 0.00030 -0.00023 3.14153 3.14036 -0.00106 -0.00001 -3.14110 3.14064 -0.00045 -0.00045 3.14098 3.14143 -0.00033 -3.11831 1.06679 -1.01884 0.02721 -2.07088 2.12667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000134 0.008652 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.255232e-06 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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 16 36 17 37 12 15 26 18 26 33 9 12 16 15 17 11 12 18 15 19 14 16 20 17 21 22 23 28 24 29 25 30 23 31 32 25 34 35 27 38 39 1.8828 1.362 1.0696 1.3876 0.9912 1.3259 1.2736 1.2717 1.4153 1.3802 1.0477 1.4532 1.4552 1.4272 1.4866 1.4105 1.4307 1.4619 1.4457 1.508 1.4111 1.4369 1.4441 1.4249 1.4579 1.4295 1.4214 1.4086 1.0935 1.3996 1.0933 1.4012 1.0983 1.409 1.091 1.0951 1.4246 1.0945 1.0948 1.5319 1.1004 1.1 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 17 18 18 26 9 9 12 8 8 15 11 11 12 10 10 15 4 4 8 14 14 16 13 13 17 5 5 9 2 2 8 3 3 9 7 7 10 11 11 23 13 13 24 14 14 25 18 18 23 19 19 22 20 20 25 21 21 24 6 6 7 1 1 1 26 26 38 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 36 37 26 33 33 12 16 16 15 17 17 12 18 18 15 19 19 8 10 10 16 20 20 17 21 21 9 11 11 8 13 13 9 14 14 10 22 22 23 28 28 24 29 29 25 30 30 23 31 31 22 32 32 25 34 34 24 35 35 7 27 27 26 38 39 38 39 39 105.6101 111.3257 127.2672 113.3849 119.3479 121.649 120.6384 117.7126 118.8264 118.8638 122.3097 118.1325 119.3174 122.5501 122.6758 120.2669 117.0573 118.6605 120.266 121.0736 119.3076 120.2911 120.4013 119.4846 118.0233 122.4921 123.4393 118.9179 117.6427 122.0482 117.5533 120.3985 118.6962 119.9968 121.307 118.9424 121.791 119.2666 119.9212 117.9506 122.1282 120.4651 117.9784 121.5564 121.105 121.5268 117.3681 120.0906 118.7897 121.1197 121.1372 119.9365 118.9263 119.7684 120.3338 119.8978 120.3469 119.7584 119.8946 126.4455 115.3344 118.2191 116.8212 106.26 106.4437 108.7551 108.7277 109.6768 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 D101 36 36 37 37 26 26 33 33 18 18 33 33 12 12 16 16 9 9 16 16 9 9 12 12 8 8 17 17 8 8 15 15 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 15 15 16 16 20 20 14 14 20 20 14 14 16 16 13 13 21 21 13 13 17 17 7 7 10 10 11 11 28 28 13 13 29 29 14 14 30 30 18 18 31 31 20 20 34 34 6 6 6 7 7 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 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 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 16 16 17 17 18 18 18 18 26 26 26 26 9 9 9 9 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 25 27 27 27 27 27 8 13 9 14 10 22 10 22 6 27 6 27 15 17 15 17 4 10 4 10 2 13 2 13 5 11 5 11 3 14 3 14 15 19 15 19 4 8 4 8 7 22 7 22 5 9 5 9 23 28 23 28 17 21 17 21 2 8 2 8 24 29 24 29 3 9 3 9 25 30 25 30 23 31 23 31 22 32 22 32 25 34 25 34 24 35 24 35 19 32 19 32 21 35 21 35 1 38 39 1 38 -0.0558 179.8989 -179.7449 0.2648 179.9935 0.0006 0.0331 -179.9599 -0.1074 179.5279 179.8509 -0.5137 -0.0237 179.9716 179.9708 -0.0339 179.9834 0.0301 -0.0113 -179.9646 -179.9921 0.0545 0.0027 -179.9507 -179.8899 0.0108 0.115 -179.9843 179.9641 -0.0457 -0.0408 179.9494 0.01 180.0046 180.024 0.0186 -179.9751 -0.0224 0.0105 -180.0369 -179.9601 0.033 0.0545 -179.9524 179.9009 -0.0045 -0.0939 180.0008 -0.044 179.979 179.9509 -0.0261 -0.0826 179.8938 179.9588 -0.0648 -179.9505 0.0049 0.008 179.9634 0.0332 -179.9876 -179.9249 0.0542 -179.9053 0.1046 0.1194 -179.8707 0.054 -179.8861 -179.9703 0.0896 179.9334 -0.0938 -0.0595 -180.0868 0.0174 -179.9938 -180.0065 -0.0178 0.0111 179.9949 -179.9673 0.0165 -0.0111 179.9991 179.9314 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 369.6706999999997 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97376 1.01206 1.08455 0.92048 1.79932 1.79835 1.79093 0.22760 0.22773 0.22810 0.87985 0.86659 0.77569 0.87772 0.87374 0.68210 1.13223 0.85951 0.94158 0.89266 1.14499 1.08601 1.24347 0.31832 0.28792 0.49044 1.13232 0.85934 0.95605 0.89181 1.06370 1.10793 1.28461 0.24044 0.30964 0.49517 1.13233 0.85942 0.94749 0.88704 1.28910 1.08868 1.05967 0.47262 0.23450 0.41464 1.13245 0.85918 0.97520 0.84168 1.33312 1.11381 0.95703 0.37377 0.20733 0.33462 1.13243 0.85924 0.97177 0.83934 1.18850 1.22042 1.00759 0.30123 0.31693 0.36754 1.15916 0.83108 0.82213 0.76928 0.99093 0.99173 1.12764 0.11854 0.19057 0.46551 1.17415 0.81375 0.73689 0.45905 0.90681 0.91753 0.85120 -0.09369 -0.25149 0.26670 1.17420 0.81368 0.74022 0.49013 0.91529 0.91247 0.83108 -0.07415 -0.15617 0.24614 1.17421 0.81369 0.74162 0.49669 0.90717 0.92021 0.82694 -0.05664 -0.13112 0.24029 1.17433 0.81364 0.75232 0.49269 0.92160 0.92972 0.76842 -0.10743 -0.27349 0.22069 1.17446 0.81356 0.78419 0.33183 0.94482 0.86987 0.71522 0.08834 0.05366 0.16409 1.17427 0.81372 0.75126 0.47132 0.91136 0.92968 0.79566 -0.13125 -0.20337 0.22069 1.17426 0.81375 0.74825 0.45183 0.92504 0.91783 0.79797 -0.11569 -0.29691 0.22139 1.17444 0.81358 0.78147 0.35939 0.92997 0.88635 0.72076 0.27401 0.13879 0.17151 1.17437 0.81367 0.77103 0.34538 0.94674 0.82216 0.78450 0.24932 0.10756 0.17853 1.17435 0.81368 0.76849 0.35470 0.95604 0.79631 0.80865 0.24839 0.04406 0.18900 1.17438 0.81383 0.76357 0.34478 0.93221 0.85219 0.78854 -0.12370 -0.04422 0.18958 1.17433 0.81395 0.75149 0.57023 0.92844 0.96160 0.74406 0.09150 0.18968 0.21394 1.17436 0.81394 0.75529 0.55289 0.93276 0.95496 0.73684 0.06738 0.19648 0.21753 1.17431 0.81399 0.74883 0.53000 0.92172 0.93909 0.77936 0.02684 0.17107 0.25712 1.17432 0.81398 0.75196 0.56177 0.97707 0.90876 0.75389 0.17219 0.00583 0.22787 1.17439 0.81401 0.75581 0.55386 0.93819 0.94797 0.73005 0.01974 0.06802 0.23324 1.17438 0.81410 0.75543 0.52809 0.93906 0.93110 0.75187 0.02780 0.07149 0.23538 1.17439 0.81407 0.75562 0.53889 0.95257 0.91854 0.74670 0.15453 -0.01353 0.22513 1.17449 0.81413 0.79289 0.21212 0.84794 0.91253 0.74812 0.09347 -0.03672 0.15869 1.17429 0.81405 0.72327 0.86323 0.94965 0.86291 0.85468 0.26369 0.12720 0.13973 0.50923 0.19665 0.51011 0.19101 0.52199 0.28391 0.49996 0.18657 0.51642 0.24057 0.45706 0.14584 0.51686 0.23825 0.51697 0.24130 0.42225 0.16108 0.48044 0.16329 0.50309 0.21389 0.49957 0.20219 4.4556 -2.0054 -1.0034 4.9880 -133.1467 -162.7087 -163.4619 -1.1783 5.9623 4.8494 19.9590 -9.6029 -10.3561 -1.1783 5.9623 4.8494 393.5836 54.6501 -2.3744 11.6978 13.3616 -15.5203 21.3223 23.1500 -15.1035 -22.0481 -11008.6504 -4132.4205 -260.6153 -121.6259 137.5547 -541.2332 101.3848 17.2620 56.5634 -2278.5702 -2133.2135 -734.9469 148.3525 75.2010 -63.5296 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 0 369.6706999999997 AuxInfo=1/0/N:25,24,23,21,20,19,22,27,14,13,11,18,26,10,9,8,17,16,15,12,1,7,6,3,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,26.1,27.1/rA:39ClOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s4s8s10;;s13;s5s9s11;s2s8s13;s3s9s14;s7s10;s11;s13;s14;s18;s19s22;s20;s21s24;s6s7;s1s26;s19;s20;s21;s22;s23;s7;s24;s25;s2;s3;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046883 0.000000 9.535424 5.610767 0.000000 3.440300 2.431128 6.101576 0.000000 8.684024 6.137778 2.637331 5.532081 0.000000 4.069987 7.358260 9.631006 4.942599 7.759314 0.000000 3.069652 5.021142 7.617731 2.592087 6.143018 2.368019 0.000000 5.832579 2.440287 3.730760 2.392965 3.715289 6.665812 4.372084 0.000000 7.145914 3.760064 2.407240 3.729008 2.432846 7.387689 5.265276 1.453195 0.000000 5.049473 4.291649 5.222890 2.418434 3.710366 4.424391 2.464415 2.539840 2.972299 0.000000 6.478218 5.131886 4.375241 3.695837 2.398707 5.395516 3.767670 2.887610 2.562104 1.430695 0.000000 4.631592 2.829822 4.946200 1.325854 4.206309 5.225063 2.917142 1.455213 2.539420 1.461889 2.481201 0.000000 7.327504 2.400060 3.766812 4.200675 5.215763 8.983944 6.627319 2.491599 2.898495 5.029983 5.232092 3.802061 0.000000 8.398409 3.710673 2.464563 5.068793 4.401293 9.528196 7.241344 2.869737 2.500474 5.257458 5.060058 4.324207 1.436939 0.000000 7.452087 4.971083 2.871672 4.259657 1.273619 6.858097 5.043112 2.530801 1.486592 2.578899 1.508040 2.934227 4.384544 3.877879 0.000000 5.946452 1.362043 4.249056 2.756626 4.928841 7.572733 5.208532 1.427185 2.502500 3.819014 4.313435 2.467009 1.444101 2.486307 3.846667 0.000000 8.297518 4.223130 1.387643 4.858679 2.945188 8.791845 6.634676 2.465833 1.410528 4.381920 3.877586 3.810197 2.500530 1.457945 2.537931 2.861428 0.000000 4.438645 5.206353 6.636599 2.908898 4.880979 2.994454 1.415286 3.875714 4.417776 1.445685 2.482419 2.549771 6.329146 6.671429 3.888323 5.016744 5.827581 0.000000 7.241488 6.516815 5.236897 4.879883 2.769416 5.307192 4.265177 4.298208 3.832319 2.464373 1.411082 3.782252 6.608702 6.319346 2.490238 5.724408 5.025054 2.850104 0.000000 7.821692 2.795310 4.946143 5.065802 6.619963 9.987558 7.620331 3.793192 4.323408 6.290364 6.616081 4.956273 1.424914 2.482072 5.809409 2.489666 3.808283 7.505697 8.005817 0.000000 9.725676 4.857332 2.919596 6.455276 5.348323 10.957123 8.669655 4.298785 3.816629 6.665981 6.368115 5.752680 2.457305 1.429481 5.069290 3.779268 2.531425 8.088983 7.554779 2.827447 0.000000 5.520796 6.581842 7.216316 4.327030 5.051823 2.867187 2.478498 5.012822 5.246284 2.473762 2.841111 3.831425 7.503636 7.661505 4.347608 6.271531 6.633786 1.421386 2.453981 8.754008 9.042197 0.000000 6.827589 7.125476 6.611930 5.121272 4.178052 4.212366 3.758027 5.169427 5.002320 2.834872 2.440979 4.295891 7.610551 7.501025 3.796283 6.553455 6.289640 2.452288 1.408638 8.959145 8.799301 1.408971 0.000000 9.216361 4.194844 5.170265 6.434366 7.256877 11.331505 8.963785 4.943354 5.174411 7.480873 7.634429 6.219460 2.451806 2.859499 6.637306 3.771154 4.317114 8.762185 8.982201 1.399554 2.451559 9.954635 10.039630 0.000000 10.085633 5.051238 4.320535 7.029981 6.704176 11.771193 9.428742 5.143769 4.965496 7.639463 7.523825 6.552264 2.829331 2.465058 6.320581 4.273430 3.811285 9.016534 8.779654 2.442971 1.401249 10.080215 9.964726 1.424610 0.000000 2.914540 6.181530 8.978023 3.803732 7.380744 1.271668 1.380222 5.742712 6.639563 3.780574 4.982642 4.287770 7.944773 8.609463 6.341261 6.511188 8.013636 2.504746 5.230508 8.869531 10.036163 3.001879 4.408746 10.235130 10.761224 0.000000 1.882782 6.344675 9.978942 4.224325 8.639598 2.373010 2.500286 6.481463 7.582566 4.942535 6.267923 5.078471 8.408547 9.275462 7.516371 6.968667 8.888605 3.860359 6.676775 9.132015 10.674538 4.526327 5.929124 10.528641 11.233021 1.531938 0.000000 8.321630 7.237982 5.007919 5.819403 2.377128 6.322205 5.358249 4.888481 4.114863 3.441215 2.152555 4.633209 7.001421 6.491301 2.636707 6.301841 5.093033 3.943382 1.093540 8.423610 7.599681 3.455047 2.195111 9.273452 8.904142 6.309992 7.766430 0.000000 7.220932 2.417539 5.894675 4.842472 7.325288 9.775730 7.434517 4.105360 4.932716 6.447685 6.992781 5.023634 2.165043 3.457916 6.389260 2.683269 4.664262 7.525001 8.402889 1.093306 3.920417 8.853097 9.224401 2.180741 3.446526 8.595642 8.680177 8.936626 0.000000 10.609431 5.855762 2.632238 7.261012 5.251482 11.546175 9.323057 4.978325 4.205482 7.163707 6.656151 6.422889 3.469392 2.211652 5.238154 4.690415 2.802359 8.607651 7.712890 3.924712 1.098254 9.434930 9.032986 3.428724 2.141161 10.701549 11.445851 7.600609 5.017918 0.000000 5.503603 7.353357 8.307269 4.991216 6.116908 2.113449 2.703699 5.986255 6.312433 3.458003 3.932095 4.712951 8.465053 8.698608 5.438522 7.178789 7.707574 2.168931 3.445990 9.668455 10.091748 1.090997 2.182748 10.908415 11.096600 2.682329 4.184209 4.365607 9.690908 10.509862 0.000000 7.682698 8.220476 7.377794 6.196021 4.819609 4.614274 4.637496 6.234890 5.967562 3.929976 3.433353 5.390972 8.651920 8.465950 4.663104 7.630451 7.195371 3.437754 2.173291 10.016071 9.722982 2.162664 1.095115 11.066188 10.930323 5.067841 6.598675 2.536810 10.306424 9.882617 2.502638 0.000000 2.508126 4.084693 7.348120 1.706132 6.225148 3.281292 1.047700 3.832330 4.943994 2.548867 3.973733 2.425303 5.885213 6.653579 5.024623 4.443270 6.235349 2.068277 4.766555 6.769838 8.066222 3.371063 4.520483 8.140473 8.712213 2.102415 2.654259 5.835140 6.501437 8.805865 3.730030 5.485869 0.000000 9.744781 4.844224 6.240259 7.200343 8.350889 12.136656 9.772183 5.917623 6.243657 8.438839 8.670470 7.123073 3.446078 3.953930 7.714580 4.656082 5.411582 9.672825 10.032964 2.168827 3.439408 10.908424 11.056627 1.094469 2.186720 10.998804 11.174353 10.351280 2.524503 4.320174 11.833640 12.095942 8.896399 0.000000 11.162349 6.119942 4.970171 8.124822 7.491071 12.854808 10.516890 6.212324 5.936905 8.686490 8.498393 7.632162 3.924179 3.453608 7.229976 5.368278 4.693396 10.077527 9.711559 3.433097 2.164516 11.110582 10.936684 2.186999 1.094848 11.852797 12.326548 9.762222 4.353614 2.449671 12.139062 11.876151 9.806545 2.515832 0.000000 4.059491 1.069624 6.006347 1.443020 6.068288 6.314837 3.999718 2.413863 3.862610 3.611029 4.670077 2.206240 3.272744 4.431374 4.824735 1.945075 4.644322 4.326182 5.988467 3.849361 5.697973 5.734046 6.421598 5.246942 6.031983 5.123435 5.282845 6.820763 3.472864 6.633254 6.431354 7.511700 3.034484 5.913823 7.114381 0.000000 10.274224 6.040107 0.991240 6.834831 3.586124 10.571879 8.508602 4.441883 3.248233 6.151434 5.357666 5.754681 3.927500 2.500162 3.858037 4.704194 1.977006 7.578866 6.225031 4.895568 2.425575 8.197725 7.602657 4.845875 3.787265 9.878664 10.823725 5.963195 5.927581 1.831993 9.288352 8.359673 8.176701 5.862051 4.269333 6.572094 0.000000 2.432279 6.976674 10.621546 4.916343 9.248452 2.674754 3.196820 7.151633 8.239332 5.594312 6.882666 5.762006 9.053413 9.927002 8.147573 7.624209 9.542116 4.479324 7.225086 9.751149 11.319326 5.021565 6.411734 11.143965 11.864618 2.154474 1.100409 8.301110 9.276191 12.091486 4.576399 7.009957 3.392872 11.769867 12.954553 5.931088 11.467025 0.000000 2.434597 7.019776 10.660027 4.954506 9.279684 2.654757 3.217070 7.191102 8.277040 5.623550 6.910388 5.798398 9.097161 9.969536 8.180106 7.666894 9.581983 4.500029 7.245585 9.796050 11.362452 5.032091 6.424221 11.189145 11.909143 2.153788 1.099960 8.321622 9.321078 12.133470 4.576826 7.016665 3.421978 11.815352 12.999220 5.972425 11.507593 1.798870 0.000000 0.2952341 0.1118309 0.0811511 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= 285 287 287 287 287 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 94130 LenC2= 14811 LenP2D= 46248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.03D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 286 287 288 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1658.29196366959 -1657.67745915126 0.614504518331 -1658.20676431883 -0.529305167569 -1656.95845896740 1.248305351432 -1658.66242404692 -1.703965079519 -1658.62582579773 0.036598249188 -1658.70728103634 -0.081455238610 -1658.71535158339 -0.008070547055 -1658.71688915495 -0.001537571554 -1658.71708110929 -0.000191954339 -1658.71710277893 -0.000021669642 -1658.71710266211 0.000000116819 -1658.71710183079 0.000000831322 -1658.71710203835 -0.000000207567 -1658.71710043682 0.000001601533 -1658.71710448161 -0.000004044788 -1658.71723903948 -0.000134557876 -1658.71726074544 -0.000021705958 -1658.71726060865 0.000000136794 -1658.71726076618 -0.000000157530 -1658.71726076766 -0.000000001480 -1658.71726076819 -0.000000000534 -1658.71726076835 -0.000000000156 -1658.71726076824 0.000000000106 -1658.71726077 24 1.653200410067e+03 -8.832482810903e+03 3.050778928155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75295687e+00 -7.88991306e-01 -3.94762149e-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 38 39 17 8 8 8 8 8 7 6 6 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 0.019327365 -0.027386079 0.032668630 -0.027252088 -0.033260641 -0.002575911 0.023173378 0.018059919 0.001815209 -0.029388649 -0.076748700 -0.004791734 0.020013845 0.079183709 0.003427517 -0.059357288 0.044896338 -0.002678482 -0.000523480 -0.009369641 0.000547492 -0.009681215 0.017341329 0.000517321 -0.014633327 -0.003066695 -0.000672772 0.006928190 -0.001254632 0.000213585 0.014846443 -0.003847619 0.000250687 0.024187960 0.056078398 0.004113518 -0.015543631 -0.005287462 -0.000843673 -0.005687663 0.014270503 0.000573921 -0.024665740 -0.065949234 -0.003026165 0.020943123 -0.006290636 0.000369923 0.015007253 -0.008020566 0.000106501 -0.013587827 -0.015421893 -0.001658053 -0.007557018 0.017308585 0.000697295 -0.013295457 -0.008887798 -0.000989329 -0.006275979 0.009758360 0.000280187 -0.019578009 -0.009369633 -0.000568308 0.007981732 0.015097141 0.001042331 0.010895619 -0.005101095 0.000144838 0.013954045 -0.002125904 0.000421343 0.057247874 -0.032741035 -0.002127828 -0.026562010 0.007867907 -0.032511720 0.002433316 -0.002241256 -0.000106200 -0.000037065 0.001289376 0.000072437 0.006565044 0.001578739 0.000315411 0.007549794 -0.001318372 -0.000179247 -0.001775437 0.000631133 0.000054923 -0.002486033 0.013013766 -0.000451650 0.001444296 -0.002442832 -0.000067665 0.002628763 0.001075212 0.000148497 0.018809589 0.015488163 0.001260251 -0.006339196 0.000038758 -0.000222257 0.001308006 0.002349506 0.003805619 0.008981477 0.004804883 0.000623560 0.079183709 0.019487608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1658.74902626506 -1658.74916012092 -0.000133855856 -1658.74912047526 0.000039645659 -1658.74916859881 -0.000048123547 -1658.74916677857 0.000001820237 -1658.74916971109 -0.000002932519 -1658.74941011747 -0.000240406377 -1658.74942460662 -0.000014489149 -1658.74942318740 0.000001419217 -1658.74942469448 -0.000001507080 -1658.74942474919 -0.000000054706 -1658.74942475058 -0.000000001390 -1658.74942475075 -0.000000000178 -1658.74942475091 -0.000000000158 -1658.74942475099 -0.000000000077 -1658.74942475 15 1.651901141903e+03 -8.803893610432e+03 3.037097365547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702528 -18.820520 -18.795720 -18.789129 -18.761659 -18.750313 -14.051347 -10.029741 -10.014841 -10.005228 -10.003098 -9.995009 -9.984235 -9.972868 -9.959826 -9.951038 -9.948755 -9.948613 -9.946872 -9.944317 -9.944064 -9.939887 -9.938580 -9.936049 -9.930280 -9.922157 -9.920221 -9.181236 -7.007049 -6.993564 -6.992839 -1.006004 -1.000210 -0.973850 -0.960479 -0.945285 -0.880296 -0.827954 -0.807011 -0.786780 -0.779803 -0.737349 -0.727803 -0.710741 -0.705883 -0.692780 -0.657529 -0.630484 -0.628660 -0.607515 -0.593239 -0.574793 -0.558651 -0.554907 -0.534203 -0.519195 -0.498306 -0.485800 -0.475159 -0.471786 -0.460687 -0.442760 -0.439713 -0.434794 -0.430627 -0.425848 -0.422233 -0.417394 -0.408452 -0.399490 -0.398784 -0.394795 -0.381791 -0.377699 -0.368754 -0.367023 -0.365497 -0.356476 -0.348082 -0.342411 -0.341896 -0.337706 -0.335745 -0.325888 -0.325022 -0.323239 -0.287112 -0.281691 -0.276562 -0.264716 -0.263423 -0.259162 -0.252490 -0.248740 -0.224881 -0.220928 -0.201906 -0.201670 -0.142020 -0.111918 -0.081149 -0.071202 -0.046669 -0.038667 -0.023879 -0.016323 0.004019 0.009106 0.045903 0.072785 0.077892 0.087674 0.097589 0.102005 0.103199 0.106881 0.122334 0.129195 0.134454 0.142951 0.143863 0.150430 0.157908 0.163203 0.169464 0.171874 0.178821 0.182875 0.188604 0.192397 0.192867 0.196132 0.204246 0.209586 0.224982 0.226877 0.229302 0.240261 0.246676 0.250694 0.252703 0.255144 0.267001 0.268058 0.269288 0.270092 0.272853 0.277157 0.288493 0.289999 0.292681 0.301156 0.303652 0.309949 0.320678 0.322123 0.326096 0.338216 0.341880 0.342172 0.347068 0.349980 0.352489 0.357754 0.361670 0.364216 0.368330 0.370714 0.377271 0.378867 0.379013 0.391010 0.393019 0.397232 0.399667 0.408348 0.418709 0.423149 0.433957 0.441767 0.449630 0.453628 0.465329 0.471447 0.478958 0.485675 0.487347 0.498104 0.505925 0.513180 0.520947 0.523015 0.530571 0.534711 0.553796 0.568738 0.576882 0.585811 0.588245 0.596386 0.604392 0.607860 0.618199 0.619881 0.635426 0.652545 0.660628 0.668222 0.682022 0.691840 0.694656 0.708004 0.711592 0.726769 0.745381 0.750370 0.764555 0.774450 0.782884 0.786268 0.809751 0.831040 0.832731 0.849951 0.857594 0.868539 0.885019 0.888172 0.903715 0.924587 0.931079 0.942512 0.949567 0.961520 0.964967 0.984325 0.994968 1.003227 1.019271 1.021242 1.033194 1.050103 1.063118 1.065358 1.074345 1.102490 1.115558 1.122404 1.144592 1.168963 1.179085 1.205376 1.212450 1.219156 1.222039 1.238268 1.247065 1.254561 1.274504 1.296828 1.312448 1.353968 1.385541 1.430115 1.468063 1.477246 1.653552 1.685038 1.716939 1.753176 1.790346 5.887374 5.910720 5.933856 8.704454 22.209932 22.385414 22.410310 22.451436 22.513037 22.541642 22.555233 22.564121 22.576355 22.601144 22.627837 22.629385 22.669871 22.695292 22.704244 22.733337 22.739459 22.753548 22.780054 22.788964 31.500365 41.492034 41.526326 41.533270 41.540670 41.571069 217.584875 137.017055 29.115874 29.115393 29.117106 29.117299 29.116725 22.043501 15.957901 15.954226 15.954809 15.953789 15.954445 15.955634 15.956112 15.952678 15.951809 15.951643 15.954181 15.951428 15.952123 15.955446 15.952083 15.955296 15.953779 15.954809 15.953357 15.953216 21.398315 20.479678 20.496994 20.498176 2.560808 2.410112 2.451024 2.659864 2.599333 2.128702 1.579484 1.638197 1.846347 2.179275 1.631968 1.744399 1.782473 1.764821 1.797603 2.096357 1.682749 1.724307 1.537214 1.682001 1.655443 1.671593 1.531285 1.625301 1.593017 1.559669 1.401373 1.634253 1.667381 1.617890 1.076567 1.800074 1.651101 1.447694 1.396787 1.090964 1.589153 1.531821 1.787584 1.724418 1.159172 1.832980 1.468450 1.321502 2.078582 2.240516 1.666075 1.641639 1.543478 1.335493 1.727416 1.763938 2.141797 1.560073 2.066143 1.679197 1.820887 2.362459 1.576915 2.030622 1.543632 1.281014 2.539751 2.455681 1.679173 1.825939 2.462760 1.888890 1.672183 1.642776 1.490002 1.944096 2.616855 1.706221 1.902200 1.633527 2.004238 1.828777 1.755939 1.515858 1.575100 1.768309 1.987850 1.322892 1.686098 1.725837 1.581270 1.515196 2.250462 1.597552 1.619103 1.539997 1.665926 2.194955 1.508712 1.689923 2.072587 1.203464 1.453584 1.797767 1.738283 1.610583 1.309849 2.304870 1.238636 1.386641 1.247826 1.229583 1.775495 2.086425 1.223936 1.317217 1.992779 1.960527 1.284163 1.698023 1.749337 2.129658 1.289113 2.086673 1.316447 2.031415 2.185131 1.363969 2.165056 1.919067 1.810910 1.690439 1.520374 1.869837 1.859949 1.430648 1.761504 1.646900 2.207977 1.748773 1.452091 2.555701 1.491639 1.918628 2.518990 2.389988 1.506369 2.047635 2.111567 1.483634 2.155139 2.291184 2.202628 1.519302 2.419663 2.524416 1.520947 2.500448 2.849741 1.590069 2.723220 2.603114 2.526615 1.638894 2.656210 2.141150 2.524659 2.463426 1.920595 2.236419 1.912157 2.467307 2.934503 2.549039 2.999582 1.863420 3.177649 2.690943 2.512802 2.862039 2.859455 2.794108 3.077059 2.416640 2.531613 2.604381 2.489432 2.702293 2.558457 2.615479 2.551839 2.582522 2.563999 2.621354 2.760634 2.478225 2.570569 2.582466 2.793720 2.816123 2.465965 2.730433 2.776138 2.702560 2.820887 2.695057 2.765805 2.862725 2.924526 2.775031 2.871774 2.867464 3.036636 2.821484 3.040358 2.596242 2.800535 2.765106 2.960330 2.787039 2.953914 2.620355 2.932425 2.967950 2.992526 3.166323 2.957631 3.006622 3.154472 2.965846 3.188856 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97428 1.01158 1.08573 0.92486 1.79018 1.79369 1.80338 0.22846 0.22843 0.22774 0.76132 0.80289 0.92634 0.71820 0.82649 0.98679 1.13231 0.85940 0.94782 0.90063 1.15735 1.08196 1.21195 0.30053 0.30273 0.48241 1.13235 0.85934 0.95703 0.89590 1.05514 1.10554 1.28484 0.22360 0.32652 0.49772 1.13241 0.85934 0.94630 0.92739 1.26177 1.04673 1.09454 0.49708 0.24696 0.44994 1.13256 0.85911 0.97896 0.86719 1.33135 1.07051 0.95513 0.39707 0.22701 0.34866 1.13254 0.85916 0.97469 0.86733 1.13297 1.20512 1.03332 0.30068 0.35504 0.38847 1.15915 0.83105 0.82641 0.75028 1.00913 1.00250 1.11106 0.11576 0.18725 0.45461 1.17419 0.81379 0.73482 0.49100 0.89955 0.90740 0.84679 -0.09371 -0.22636 0.27291 1.17425 0.81374 0.73922 0.51361 0.90242 0.90190 0.82623 -0.09288 -0.22335 0.24631 1.17424 0.81371 0.74078 0.51973 0.90114 0.91484 0.82052 -0.07020 -0.14549 0.24044 1.17436 0.81368 0.75103 0.51432 0.91404 0.92141 0.76482 -0.10528 -0.27211 0.22400 1.17451 0.81359 0.77793 0.38113 0.93931 0.84469 0.71559 0.08602 0.01767 0.17945 1.17429 0.81374 0.75030 0.48294 0.91310 0.92062 0.79389 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0.81417 0.79385 0.23643 0.84715 0.89860 0.73726 0.12134 -0.02529 0.15968 1.17444 0.81401 0.73201 0.84353 0.81123 0.80364 0.99039 0.14419 0.10491 0.26329 0.50815 0.19231 0.51006 0.18891 0.51829 0.28593 0.50321 0.17935 0.51453 0.24404 0.45215 0.11861 0.51448 0.24031 0.51485 0.24497 0.42461 0.16084 0.48408 0.15821 0.50416 0.20031 0.50421 0.20000 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 Cl O O O O O N C C 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 -0.058234 -0.377086 -0.337966 -0.462469 -0.167546 -0.249325 -0.447192 0.179618 0.198542 0.090276 0.299716 0.070101 0.277610 0.369504 -0.273729 -0.203675 -0.157140 0.312102 -0.433877 -0.395551 -0.360559 -0.352562 -0.222570 -0.231200 -0.260854 0.242280 -0.681634 0.299540 0.301030 0.195776 0.317437 0.241430 0.429233 0.245214 0.240180 0.414549 0.357714 0.295524 0.295794 0.00000 1.96185189e+00 -4.40067697e-01 3.10094767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9865 -1.1185 0.0788 5.1110 -127.1961 -169.2803 -163.8038 -4.4611 0.9532 -0.1152 26.2306 -15.8536 -10.3770 -4.4611 0.9532 -0.1152 390.6595 77.2784 37.0427 7.6751 6.5055 20.2361 9.2617 26.0117 12.2542 -1.1535 -10494.2679 -4589.7060 -198.4122 -61.4696 -168.9104 -601.8291 -97.8478 -199.5523 -81.5034 -2226.2857 -2026.7719 -788.1278 -2.6004 -62.9960 -46.6745 0 -1658.7494248 8.979E-9 2.656E-4 19.5018326,-11.7867595,-7.715073,-3.3166987,0.7086992,-0.0856132 C01 [X(C20H12Cl1N1O5)] 1.9618519 -0.4400677 0.0310095 @ 0.000558883 -0.000467053 0.000079709 -0.000221922 0.000235117 0.000022976 0.000014303 -0.000135483 0.000003771 0.000262674 0.000706864 0.000104424 -0.000049857 -0.000661826 0.000056353 0.000694881 -0.000276846 0.000020586 0.000216813 0.000067670 -0.000002495 0.000407355 -0.000527087 0.000025657 0.000316298 0.000214802 0.000093948 -0.000214142 -0.000080337 0.000011515 -0.000222281 0.000170176 0.000060867 -0.000357963 -0.000875082 -0.000128425 0.000296355 0.000009531 0.000008308 0.000019887 -0.000327746 -0.000011500 0.000283696 0.000897501 -0.000175244 -0.000580983 0.000060794 -0.000005011 -0.000314473 0.000404613 0.000001941 0.000082175 -0.000029638 0.000066539 0.000306840 -0.000075209 0.000016449 -0.000083475 -0.000021844 -0.000000711 0.000195558 -0.000028859 0.000007079 -0.000008052 0.000071699 -0.000058757 -0.000262348 -0.000075133 -0.000019476 -0.000007181 -0.000012168 0.000000762 0.000015186 0.000042498 0.000004108 -0.001110535 0.000269327 -0.000121057 -0.000619891 0.000644816 -0.000166537 -0.000039903 0.000009705 0.000003096 -0.000002036 0.000002843 0.000000467 -0.000045354 0.000011487 0.000003164 0.000015251 0.000018807 0.000074052 0.000019393 0.000017801 -0.000020961 0.000115248 0.000003810 -0.000030182 0.000022341 -0.000001372 0.000000961 0.000012912 -0.000036152 0.000001688 0.000336669 -0.000077125 -0.000048342 -0.000117396 0.000052726 -0.000003288 0.000016224 -0.000055929 0.000106339 0.000048850 -0.000147696 0.000017224 369.6706999999997 AuxInfo=1/0/N:25,24,23,21,20,19,22,27,14,13,11,18,26,10,9,8,17,16,15,12,1,7,6,3,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,26.1,27.1/rA:39ClOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s4s8s10;;s13;s5s9s11;s2s8s13;s3s9s14;s7s10;s11;s13;s14;s18;s19s22;s20;s21s24;s6s7;s1s26;s19;s20;s21;s22;s23;s7;s24;s25;s2;s3;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289176 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H12ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.6706999999997 0 1 AuxInfo=1/0/N:25,24,23,21,20,19,22,27,14,13,11,18,26,10,9,8,17,16,15,12,1,7,6,3,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,26.1,27.1/rA:39ClOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s4s8s10;;s13;s5s9s11;s2s8s13;s3s9s14;s7s10;s11;s13;s14;s18;s19s22;s20;s21s24;s6s7;s1s26;s19;s20;s21;s22;s23;s7;s24;s25;s2;s3;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3665.inp" -scrdir="/scratch/" chk=000289176-Freq.chk nprocshared=4 mem=3GB #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 000289176 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 35 16 16 16 16 16 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 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| 0.001060 0.000271 0.022074 0.004531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.022636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2456.1457020986 302 708 302 98 98 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 39 39 39 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 0 369.6706999999997 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2.636707 6.301841 5.093034 3.943382 1.093540 8.423610 7.599681 3.455046 2.195111 9.273453 8.904142 6.309992 7.766430 0.000000 7.220932 2.417540 5.894675 4.842473 7.325288 9.775730 7.434518 4.105360 4.932716 6.447685 6.992781 5.023634 2.165043 3.457916 6.389260 2.683269 4.664262 7.525001 8.402889 1.093306 3.920416 8.853098 9.224401 2.180741 3.446526 8.595642 8.680177 8.936626 0.000000 10.609430 5.855762 2.632237 7.261012 5.251482 11.546175 9.323057 4.978325 4.205481 7.163707 6.656151 6.422888 3.469392 2.211651 5.238154 4.690415 2.802358 8.607651 7.712889 3.924711 1.098254 9.434930 9.032986 3.428724 2.141160 10.701549 11.445851 7.600609 5.017918 0.000000 5.503603 7.353356 8.307269 4.991216 6.116908 2.113449 2.703699 5.986255 6.312433 3.458003 3.932095 4.712952 8.465053 8.698608 5.438522 7.178789 7.707574 2.168931 3.445990 9.668454 10.091748 1.090996 2.182748 10.908415 11.096600 2.682329 4.184209 4.365606 9.690909 10.509862 0.000000 7.682698 8.220476 7.377795 6.196021 4.819609 4.614274 4.637496 6.234890 5.967562 3.929975 3.433352 5.390972 8.651920 8.465950 4.663104 7.630451 7.195371 3.437754 2.173292 10.016071 9.722982 2.162663 1.095115 11.066188 10.930323 5.067841 6.598675 2.536810 10.306424 9.882617 2.502638 0.000000 2.508126 4.084692 7.348120 1.706132 6.225147 3.281292 1.047700 3.832330 4.943994 2.548867 3.973733 2.425304 5.885213 6.653579 5.024622 4.443270 6.235349 2.068277 4.766555 6.769838 8.066221 3.371063 4.520482 8.140472 8.712213 2.102415 2.654259 5.835140 6.501437 8.805864 3.730031 5.485869 0.000000 9.744781 4.844224 6.240258 7.200343 8.350888 12.136656 9.772183 5.917622 6.243656 8.438839 8.670469 7.123073 3.446077 3.953929 7.714580 4.656082 5.411581 9.672825 10.032963 2.168827 3.439407 10.908424 11.056627 1.094468 2.186719 10.998803 11.174353 10.351280 2.524503 4.320173 11.833640 12.095941 8.896398 0.000000 11.162348 6.119942 4.970171 8.124822 7.491071 12.854808 10.516890 6.212324 5.936904 8.686490 8.498392 7.632161 3.924178 3.453607 7.229975 5.368277 4.693396 10.077527 9.711558 3.433097 2.164516 11.110582 10.936683 2.186999 1.094848 11.852797 12.326548 9.762222 4.353613 2.449671 12.139062 11.876151 9.806544 2.515831 0.000000 4.059491 1.069623 6.006346 1.443020 6.068287 6.314837 3.999719 2.413863 3.862610 3.611030 4.670077 2.206239 3.272744 4.431374 4.824735 1.945074 4.644321 4.326183 5.988466 3.849360 5.697972 5.734047 6.421598 5.246941 6.031983 5.123435 5.282845 6.820762 3.472864 6.633253 6.431355 7.511700 3.034484 5.913823 7.114380 0.000000 10.274224 6.040107 0.991240 6.834831 3.586124 10.571879 8.508603 4.441883 3.248233 6.151434 5.357666 5.754681 3.927500 2.500162 3.858038 4.704194 1.977006 7.578866 6.225031 4.895568 2.425575 8.197726 7.602657 4.845875 3.787264 9.878664 10.823725 5.963196 5.927581 1.831992 9.288352 8.359673 8.176701 5.862050 4.269333 6.572094 0.000000 2.432279 6.976674 10.621547 4.916343 9.248452 2.674754 3.196820 7.151633 8.239332 5.594312 6.882667 5.762006 9.053413 9.927002 8.147573 7.624209 9.542116 4.479324 7.225086 9.751149 11.319325 5.021566 6.411734 11.143965 11.864618 2.154475 1.100409 8.301110 9.276191 12.091485 4.576399 7.009957 3.392872 11.769867 12.954552 5.931088 11.467026 0.000000 2.434597 7.019775 10.660027 4.954505 9.279684 2.654756 3.217069 7.191101 8.277040 5.623550 6.910388 5.798398 9.097160 9.969536 8.180106 7.666893 9.581982 4.500029 7.245584 9.796049 11.362451 5.032091 6.424221 11.189144 11.909143 2.153787 1.099959 8.321621 9.321078 12.133469 4.576825 7.016665 3.421978 11.815351 12.999219 5.972425 11.507592 1.798870 0.000000 C20H12ClNO5 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 0 369.6706999999997 AuxInfo=1/0/N:25,24,23,21,20,19,22,27,14,13,11,18,26,10,9,8,17,16,15,12,1,7,6,3,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,26.1,27.1/rA:39ClOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s4s8s10;;s13;s5s9s11;s2s8s13;s3s9s14;s7s10;s11;s13;s14;s18;s19s22;s20;s21s24;s6s7;s1s26;s19;s20;s21;s22;s23;s7;s24;s25;s2;s3;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952341 0.1118309 0.0811511 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= 18145 NPrTT= 94130 LenC2= 14811 LenP2D= 46248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.03D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 285 285 286 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1658.32572017187 -1657.41307212867 0.912648043201 -1658.13628729962 -0.723215170951 -1656.55134288264 1.584944416989 -1658.70459266332 -2.153249780683 -1658.69720773694 0.007384926383 -1658.72648043188 -0.029272694943 -1658.74834176612 -0.021861334246 -1658.74917016215 -0.000828396030 -1658.74933922646 -0.000169064307 -1658.74938477194 -0.000045545476 -1658.74938650429 -0.000001732351 -1658.74938403418 0.000002470102 -1658.74937910290 0.000004931286 -1658.74937722048 0.000001882421 -1658.74939129269 -0.000014072215 -1658.74939772888 -0.000006436188 -1658.74939754511 0.000000183769 -1658.74935124375 0.000046301363 -1658.74937241783 -0.000021174078 -1658.74937208739 0.000000330439 -1658.74937244399 -0.000000356606 -1658.74937245186 -0.000000007869 -1658.74937245351 -0.000000001646 -1658.74937245378 -0.000000000273 -1658.74937245389 -0.000000000109 -1658.74937245387 0.000000000025 -1658.74937245 27 1.651901334102e+03 -8.803894151485e+03 3.037097742831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 402653184 MDV= 402464975 LenX= 402464975 LenY= 402373330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.68D+03 4.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 4.88D+02 4.05D+00. 117 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 2.12D+00 1.40D-01. 117 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.23D-03 4.64D-03. 108 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 8.84D-07 8.70D-05. 32 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.11D-10 6.59D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.29D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 610 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.296 66.019 327.515 0.309 -0.150 95.062 1102.532 188.480 820.408 0.743 -0.553 147.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7171.600S 2018-04-13T20:36:47.000+02:00 -100.70253 -18.82052 -18.79572 -18.78912 -18.76167 -18.75032 -14.05133 -10.02974 -10.01483 -10.00523 -10.00310 -9.99500 -9.98422 -9.97287 -9.95982 -9.95104 -9.94874 -9.94861 -9.94686 -9.94431 -9.94406 -9.93988 -9.93858 -9.93605 -9.93027 -9.92215 -9.92022 -9.18124 -7.00705 -6.99357 -6.99285 -1.00600 -1.00021 -0.97385 -0.96048 -0.94529 -0.88029 -0.82795 -0.80701 -0.78678 -0.77980 -0.73735 -0.72780 -0.71074 -0.70588 -0.69278 -0.65753 -0.63048 -0.62865 -0.60751 -0.59324 -0.57479 -0.55865 -0.55490 -0.53420 -0.51919 -0.49830 -0.48579 -0.47516 -0.47179 -0.46068 -0.44276 -0.43971 -0.43479 -0.43063 -0.42585 -0.42223 -0.41739 -0.40845 -0.39949 -0.39878 -0.39479 -0.38179 -0.37770 -0.36875 -0.36702 -0.36550 -0.35647 -0.34808 -0.34241 -0.34190 -0.33770 -0.33574 -0.32589 -0.32502 -0.32324 -0.28711 -0.28169 -0.27657 -0.26471 -0.26343 -0.25916 -0.25248 -0.24874 -0.22489 -0.22092 -0.20190 -0.20167 -0.14202 -0.11191 -0.08115 -0.07120 -0.04667 -0.03867 -0.02388 -0.01632 0.00402 0.00911 0.04590 0.07280 0.07790 0.08768 0.09759 0.10201 0.10320 0.10689 0.12235 0.12920 0.13446 0.14295 0.14386 0.15047 0.15791 0.16322 0.16947 0.17187 0.17885 0.18288 0.18865 0.19243 0.19288 0.19615 0.20426 0.20959 0.22499 0.22695 0.22930 0.24032 0.24668 0.25071 0.25270 0.25519 0.26703 0.26808 0.26931 0.27012 0.27286 0.27718 0.28849 0.29002 0.29267 0.30120 0.30365 0.30996 0.32070 0.32213 0.32612 0.33820 0.34188 0.34219 0.34705 0.34999 0.35249 0.35776 0.36167 0.36421 0.36836 0.37072 0.37728 0.37890 0.37901 0.39099 0.39300 0.39728 0.39964 0.40835 0.41870 0.42315 0.43396 0.44176 0.44961 0.45362 0.46533 0.47144 0.47896 0.48567 0.48732 0.49810 0.50591 0.51316 0.52091 0.52303 0.53054 0.53470 0.55377 0.56873 0.57687 0.58582 0.58822 0.59637 0.60438 0.60785 0.61819 0.61988 0.63541 0.65253 0.66063 0.66821 0.68201 0.69183 0.69463 0.70798 0.71161 0.72675 0.74538 0.75039 0.76455 0.77444 0.78288 0.78627 0.80975 0.83103 0.83274 0.84994 0.85759 0.86853 0.88502 0.88818 0.90371 0.92459 0.93107 0.94255 0.94958 0.96154 0.96501 0.98435 0.99501 1.00325 1.01931 1.02130 1.03324 1.05022 1.06312 1.06539 1.07438 1.10254 1.11561 1.12246 1.14460 1.16896 1.17913 1.20541 1.21247 1.21917 1.22207 1.23830 1.24708 1.25455 1.27449 1.29683 1.31246 1.35396 1.38555 1.43014 1.46805 1.47725 1.65355 1.68502 1.71695 1.75318 1.79033 5.88740 5.91067 5.93388 8.70444 22.20994 22.38542 22.41032 22.45144 22.51304 22.54164 22.55524 22.56413 22.57636 22.60115 22.62784 22.62939 22.66988 22.69530 22.70424 22.73334 22.73946 22.75355 22.78006 22.78897 31.50038 41.49203 41.52632 41.53327 41.54067 41.57106 217.58487 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 Cl O O O O O N C C 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 -0.058211 -0.377061 -0.337954 -0.462585 -0.167572 -0.249337 -0.447346 0.179308 0.198890 0.089997 0.299678 0.070561 0.277675 0.369625 -0.273680 -0.204134 -0.157304 0.312404 -0.433736 -0.395428 -0.360671 -0.352689 -0.222571 -0.231178 -0.260818 0.242398 -0.681703 0.299530 0.301001 0.195792 0.317455 0.241439 0.429205 0.245213 0.240168 0.414584 0.357726 0.295530 0.295798 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 25 26 27 Cl O O O O O N C C C C C C C C C C C C C C C C C C C C -0.058211 0.037523 0.019772 -0.462585 -0.167572 -0.249337 -0.018141 0.179308 0.198890 0.089997 0.299678 0.070561 0.277675 0.369625 -0.273680 -0.204134 -0.157304 0.312404 -0.134206 -0.094427 -0.164878 -0.035234 0.018868 0.014035 -0.020650 0.242398 -0.090375 0.00000 -1.90324772e+00 -6.48432620e-01 1.88380917e-02 5.09296245e+02 6.60186212e+01 3.27515024e+02 3.09387675e-01 -1.49814383e-01 9.50616653e+01 -13.9622 -6.5713 -2.8701 0.0016 0.0016 0.0019 7.5617 28.4965 39.6820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0655 28.4827 39.6793 58.1021 69.8881 73.5481 86.7022 124.8425 133.8186 157.0467 162.3926 204.0668 211.7230 234.4872 249.5301 283.7787 296.6867 314.1500 316.3611 359.8026 362.7698 382.5860 404.1309 405.6586 442.6221 443.1229 447.5185 454.8079 474.4718 495.6690 509.5985 530.4028 535.9557 542.7838 581.6407 604.0975 643.6440 659.4598 659.8401 680.1897 704.3892 705.3103 724.4458 759.4956 761.7674 777.0339 799.2074 821.2123 828.3574 864.4729 880.5525 898.1891 900.2048 904.3807 949.3592 968.1773 972.5874 1001.9968 1008.2025 1014.0851 1019.8455 1023.5200 1042.4258 1073.3975 1076.8959 1104.1600 1133.3721 1165.0109 1165.2823 1178.4601 1186.6640 1213.0418 1226.0325 1255.4849 1256.5709 1266.7496 1271.6014 1295.2784 1301.2584 1330.6152 1372.1658 1377.0589 1411.0970 1417.3554 1420.4626 1429.4121 1439.2499 1452.5137 1464.8365 1498.7399 1510.6525 1524.0954 1559.5329 1575.4696 1580.9166 1590.8096 1602.1411 1614.5755 1637.2120 2342.0242 3063.5854 3096.8789 3105.1590 3142.5109 3146.1412 3146.8614 3163.8738 3171.9454 3180.2227 3192.5866 3539.9477 6.6546 7.8102 5.0333 6.4486 11.7308 4.9227 3.9933 4.6402 11.8793 6.9149 7.1025 7.2995 6.6436 9.3678 4.6251 5.7954 2.3180 7.6646 2.3606 8.0007 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