Gaussian 09 GINC-KIMIK2110 CBGUSER 000161969 EM64L-G09RevD.01 4-Sep-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 353.0954999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5339.inp" -scrdir="/scratch/" chk=000161969.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 000161969 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 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 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 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 16 16 18 18 19 19 20 20 21 21 23 23 13 22 15 17 24 7 9 17 23 17 24 30 11 12 13 14 15 13 25 14 26 27 16 18 19 20 28 21 29 22 31 22 32 24 33 1.727 1.7207 1.2399 1.233 1.2198 1.3722 1.4435 1.4056 1.2865 1.391 1.3675 1.016 1.3949 1.3949 1.3761 1.3783 1.4941 1.3948 1.0877 1.3948 1.0853 1.0861 1.4544 1.3948 1.3949 1.3948 1.0866 1.3948 1.0871 1.3948 1.0869 1.3948 1.0871 1.4778 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 17 17 24 6 6 11 13 13 14 9 9 13 9 9 14 1 1 10 10 10 12 3 3 10 15 15 18 4 4 6 16 16 20 16 16 21 18 18 22 19 19 22 2 2 20 7 7 24 5 5 8 6 6 6 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 9 17 17 23 24 30 30 11 12 12 14 15 15 13 25 25 14 26 26 10 11 11 12 27 27 10 16 16 18 19 19 6 8 8 20 28 28 21 29 29 22 31 31 22 32 32 20 21 21 24 33 33 8 23 23 113.1929 122.067 124.738 120.2522 125.5005 117.0949 117.3952 120.0413 119.9589 119.9997 122.6139 120.6447 116.7414 120.0036 120.9242 119.0654 120.0024 122.1898 117.7636 122.7364 118.5487 118.7148 118.6655 121.9652 119.3628 117.3257 120.2679 122.4064 120.0219 119.9832 119.9949 126.0539 118.5402 115.3945 120.0004 121.6754 118.3182 120.0034 121.0816 118.9144 120.0033 119.2077 120.7888 119.9997 119.2053 120.795 120.0103 119.9913 119.9984 123.4457 120.9167 115.6375 127.9852 118.7529 113.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 7 7 17 17 7 7 9 9 6 6 24 24 30 30 17 17 30 30 6 6 12 12 6 6 11 11 14 14 15 15 13 13 15 15 13 13 14 14 9 9 25 25 9 9 26 26 3 3 10 10 15 15 19 19 15 15 18 18 16 16 28 28 16 16 29 29 18 18 31 31 19 19 32 32 7 7 33 33 6 6 6 6 6 6 6 6 6 6 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 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 7 7 9 9 9 9 17 17 17 17 23 23 17 17 17 17 24 24 24 24 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 11 12 11 12 4 8 4 8 24 33 4 6 4 6 5 23 5 23 13 25 13 25 14 26 14 26 1 11 1 11 12 27 12 27 3 16 3 16 1 10 1 10 10 27 10 27 18 19 18 19 20 28 20 28 21 29 21 29 22 31 22 31 22 32 22 32 2 21 2 21 2 20 2 20 5 8 5 8 178.1807 -2.3234 29.4469 -150.5202 -150.0333 29.9997 -175.4108 3.334 4.0253 -177.2299 -0.1632 179.953 176.768 -2.0769 -2.0848 179.0703 -179.7767 -0.1155 -0.927 178.7342 -179.9731 0.9832 -0.006 -179.0497 179.9725 2.4444 0.0054 -177.5227 -179.9684 0.0112 0.025 -179.9955 -0.0118 179.0566 179.9947 -0.9369 -59.9876 119.9827 120.0061 -60.0236 179.9783 -0.0021 -0.9602 179.0594 0.0033 -179.0899 177.6392 -1.454 149.9766 -30.0038 -29.9928 150.0267 -179.9791 -0.8768 0.0013 179.1037 179.9871 -0.3094 0.0066 179.7101 -0.003 179.8157 -179.1352 0.6835 -0.0129 179.9256 -179.7228 0.2157 -179.9835 -0.0033 0.2007 -179.8191 179.9914 0.0112 0.054 -179.9263 -178.9576 1.3471 0.9318 -178.7636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 14535 NPrTT= 74449 LenC2= 11376 LenP2D= 35744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.07D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00812 0.01352 0.01444 0.01550 0.01681 0.01771 0.01875 0.01908 0.01973 0.01988 0.02073 0.02149 0.02152 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02167 0.02182 0.02213 0.02230 0.02278 0.02365 0.02411 0.02957 0.04264 0.04613 0.13761 0.14984 0.15974 0.16000 0.16005 0.16010 0.16019 0.16038 0.16049 0.19742 0.20705 0.22040 0.22606 0.23186 0.23495 0.23646 0.24216 0.24390 0.24844 0.24942 0.24976 0.25000 0.25003 0.25240 0.25379 0.25846 0.28210 0.30311 0.33128 0.33342 0.33715 0.34589 0.34889 0.35094 0.35155 0.35158 0.35183 0.35301 0.35375 0.35677 0.38344 0.40895 0.42310 0.42423 0.42866 0.43521 0.44432 0.44999 0.45734 0.46185 0.46464 0.46520 0.46604 0.47121 0.47779 0.49383 0.50414 0.55454 0.61327 0.68369 0.87298 0.90331 0.96917 RFO step: Lambda=-3.35056736D-07. 1 2 3 0.00179028 0.00000133 0.00000000 0.00000083 0.00000040 0.00000040 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 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 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 3.43417 3.43502 2.39270 2.37040 2.37773 2.63062 2.74522 2.71513 2.49243 2.65919 2.68075 1.94017 2.67924 2.67868 2.67785 2.68238 2.85751 2.65097 2.06023 2.66083 2.05773 2.06932 2.83471 2.68572 2.68781 2.66608 2.06810 2.65829 2.06890 2.66268 2.06635 2.66816 2.06655 2.78760 2.06466 1.99141 2.14686 2.14419 2.08982 2.23047 2.00359 2.04908 2.05662 2.13458 2.09191 2.03692 2.15567 2.08660 2.08633 2.09326 2.10356 2.07717 2.11010 2.09577 2.10938 2.03811 2.13492 2.13896 2.07287 2.07103 2.09568 2.11112 2.07593 2.14060 2.06225 2.07945 2.18276 2.12317 1.97725 2.10563 2.09779 2.07953 2.10943 2.06618 2.10756 2.07177 2.11044 2.10096 2.06974 2.11266 2.10079 2.07581 2.07711 2.13026 2.17844 2.03449 2.07025 2.13834 2.20176 1.94309 -3.12829 -0.02642 0.26734 -2.86115 -2.83461 0.32009 -3.10714 0.03277 -0.00870 3.13121 0.00257 -3.13498 3.12149 -0.01849 -0.00992 3.13329 3.14020 -0.00168 -0.01180 3.12950 -3.12026 0.01259 0.00857 3.14141 3.13418 -0.02579 0.00595 3.12916 3.10002 0.00212 -0.13815 3.04713 0.01313 3.12679 -3.03590 0.07776 -0.85482 2.31905 2.18758 -0.92174 -3.11237 -0.01278 0.03802 3.13761 -0.01722 -3.13091 -3.14059 0.02891 2.85794 -0.23801 -0.31623 2.87101 -3.10144 0.01616 -0.00592 3.11169 3.11110 -0.02357 0.01351 -3.12117 -0.00577 3.13095 -3.12362 0.01310 -0.00908 3.13497 3.12543 -0.01370 -3.13530 0.01043 0.01114 -3.12632 -3.14051 -0.00306 -0.00136 3.13609 -3.13109 0.01080 0.00638 -3.13491 0.00003 0.00005 -0.00005 -0.00001 -0.00004 0.00014 -0.00008 -0.00020 -0.00002 0.00003 -0.00014 -0.00002 -0.00003 -0.00003 -0.00007 0.00002 -0.00012 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00007 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00008 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00009 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00008 0.00005 -0.00010 0.00004 0.00012 0.00029 0.00009 -0.00032 0.00002 0.00027 -0.00013 0.00000 0.00001 -0.00003 0.00014 0.00004 0.00012 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00015 0.00012 -0.00002 -0.00008 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00015 -0.00006 -0.00023 0.00029 0.00004 -0.00013 0.00009 -0.00007 0.00007 -0.00005 -0.00003 -0.00002 0.00005 -0.00008 -0.00009 0.00018 0.00002 -0.00003 0.00000 0.00008 -0.00010 0.00002 0.00003 -0.00010 0.00006 0.00020 -0.00014 -0.00008 0.00014 -0.00021 0.00006 0.00002 -0.00007 0.00005 0.00007 -0.00004 -0.00003 0.00002 0.00007 -0.00009 -0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00000 0.00013 -0.00014 0.00002 0.00007 -0.00006 -0.00001 0.00007 0.00001 -0.00107 -0.00107 -0.00101 -0.00101 0.00040 0.00001 0.00033 -0.00006 -0.00007 -0.00012 -0.00034 0.00004 -0.00015 0.00023 0.00030 -0.00008 0.00010 -0.00028 0.00002 0.00004 0.00003 0.00005 0.00004 0.00023 0.00003 0.00022 0.00006 0.00021 -0.00045 -0.00030 -0.00015 -0.00033 0.00034 0.00016 0.00048 0.00047 -0.00005 -0.00006 -0.00001 -0.00016 -0.00003 -0.00017 0.00003 0.00022 -0.00015 0.00003 -0.00087 -0.00037 -0.00086 -0.00036 0.00043 0.00031 -0.00007 -0.00019 -0.00032 -0.00033 0.00015 0.00014 -0.00001 -0.00018 0.00010 -0.00007 -0.00013 -0.00016 -0.00012 -0.00016 -0.00005 0.00003 0.00012 0.00020 0.00012 0.00004 0.00016 0.00007 -0.00030 0.00010 -0.00025 0.00015 0.00002 0.00008 -0.00005 0.00003 0.00001 0.00043 0.00000 -0.00053 -0.00004 0.00020 -0.00038 -0.00003 -0.00001 0.00002 -0.00008 0.00001 -0.00025 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00011 -0.00004 0.00001 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00007 0.00000 -0.00021 -0.00001 0.00022 -0.00019 -0.00012 -0.00007 0.00019 0.00004 -0.00001 -0.00003 0.00002 0.00009 -0.00008 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00006 -0.00010 0.00004 -0.00006 0.00002 0.00004 0.00018 0.00001 -0.00018 -0.00015 0.00007 0.00010 0.00013 -0.00030 0.00017 -0.00004 0.00000 0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00007 0.00002 0.00006 0.00006 0.00000 -0.00006 0.00028 -0.00035 0.00008 -0.00012 -0.00006 -0.00102 -0.00132 -0.00107 -0.00137 0.00042 0.00037 0.00048 0.00042 -0.00058 -0.00037 -0.00013 -0.00008 0.00014 0.00019 0.00108 -0.00045 0.00081 -0.00072 -0.00016 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0.00006 0.00021 -0.00009 -0.00012 0.00004 -0.00007 0.00002 0.00027 -0.00051 0.00024 -0.00002 -0.00007 0.00009 0.00003 0.00000 -0.00002 -0.00001 0.00009 -0.00008 -0.00007 0.00005 0.00002 -0.00008 0.00003 0.00005 0.00018 -0.00014 -0.00004 0.00035 -0.00042 0.00006 -0.00004 -0.00005 -0.00210 -0.00240 -0.00208 -0.00239 0.00083 0.00038 0.00081 0.00036 -0.00065 -0.00049 -0.00047 -0.00004 -0.00001 0.00042 0.00138 -0.00053 0.00090 -0.00101 -0.00013 0.00001 0.00016 0.00030 0.00006 0.00018 -0.00024 -0.00013 -0.00033 -0.00017 -0.00051 -0.00035 0.00008 0.00012 0.00023 0.00028 0.00282 0.00273 0.00263 0.00255 0.00020 0.00005 0.00006 -0.00009 0.00013 0.00008 0.00001 -0.00003 -0.00158 -0.00133 -0.00149 -0.00124 0.00027 0.00031 0.00002 0.00006 -0.00023 -0.00016 0.00001 0.00008 -0.00002 -0.00003 -0.00006 -0.00007 -0.00003 -0.00006 -0.00011 -0.00013 0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 0.00004 0.00006 -0.00110 0.00089 -0.00127 0.00073 3.43427 3.43516 2.39255 2.37047 2.37786 2.63134 2.74531 2.71429 2.49241 2.65967 2.68024 1.94013 2.67923 2.67867 2.67791 2.68244 2.85738 2.65091 2.06020 2.66079 2.05773 2.06931 2.83491 2.68574 2.68775 2.66602 2.06812 2.65833 2.06890 2.66271 2.06634 2.66810 2.06653 2.78765 2.06469 1.99116 2.14688 2.14442 2.08947 2.23030 2.00329 2.04955 2.05670 2.13443 2.09198 2.03687 2.15584 2.08647 2.08629 2.09325 2.10361 2.07713 2.11003 2.09588 2.10946 2.03799 2.13496 2.13899 2.07278 2.07109 2.09589 2.11103 2.07581 2.14065 2.06218 2.07947 2.18303 2.12266 1.97749 2.10560 2.09772 2.07962 2.10946 2.06617 2.10753 2.07177 2.11053 2.10088 2.06967 2.11270 2.10081 2.07573 2.07714 2.13031 2.17862 2.03435 2.07021 2.13869 2.20134 1.94315 -3.12834 -0.02647 0.26524 -2.86355 -2.83669 0.31770 -3.10631 0.03315 -0.00790 3.13157 0.00191 -3.13547 3.12102 -0.01853 -0.00993 3.13371 3.14158 -0.00221 -0.01090 3.12850 -3.12039 0.01260 0.00873 -3.14147 3.13424 -0.02561 0.00570 3.12903 3.09969 0.00195 -0.13866 3.04678 0.01321 3.12691 -3.03567 0.07804 -0.85201 2.32178 2.19021 -0.91919 -3.11216 -0.01273 0.03808 3.13752 -0.01709 -3.13082 -3.14057 0.02888 2.85636 -0.23935 -0.31771 2.86977 -3.10116 0.01648 -0.00589 3.11175 3.11088 -0.02373 0.01352 -3.12109 -0.00579 3.13092 -3.12368 0.01304 -0.00912 3.13491 3.12533 -0.01383 -3.13528 0.01043 0.01116 -3.12632 -3.14050 -0.00302 -0.00132 3.13615 -3.13219 0.01169 0.00511 -3.13419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000032 0.008428 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.448772e-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 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 16 16 18 18 19 19 20 20 21 21 23 23 13 22 15 17 24 7 9 17 23 17 24 30 11 12 13 14 15 13 25 14 26 27 16 18 19 20 28 21 29 22 31 22 32 24 33 1.8173 1.8177 1.2662 1.2544 1.2582 1.3921 1.4527 1.4368 1.3189 1.4072 1.4186 1.0267 1.4178 1.4175 1.4171 1.4195 1.5121 1.4028 1.0902 1.408 1.0889 1.095 1.5001 1.4212 1.4223 1.4108 1.0944 1.4067 1.0948 1.409 1.0935 1.4119 1.0936 1.4751 1.0926 -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 = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 9 6 17 17 24 6 6 11 13 13 14 9 9 13 9 9 14 1 1 10 10 10 12 3 3 10 15 15 18 4 4 6 16 16 20 16 16 21 18 18 22 19 19 22 2 2 20 7 7 24 5 5 8 6 6 6 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 9 17 17 23 24 30 30 11 12 12 14 15 15 13 25 25 14 26 26 10 11 11 12 27 27 10 16 16 18 19 19 6 8 8 20 28 28 21 29 29 22 31 31 22 32 32 20 21 21 24 33 33 8 23 23 114.0997 123.0059 122.8532 119.7378 127.7967 114.7974 117.4036 117.8358 122.3022 119.8578 116.7068 123.5111 119.5533 119.5382 119.9351 120.5248 119.013 120.9 120.0787 120.8585 116.7753 122.3218 122.5535 118.7665 118.6612 120.0734 120.9583 118.942 122.6474 118.1581 119.1437 125.0631 121.6485 113.2883 120.6434 120.1943 119.1482 120.8614 118.3832 120.7541 118.7039 120.9192 120.3763 118.5872 121.0463 120.3664 118.9352 119.0096 122.0548 124.8153 116.5675 118.6168 122.5177 126.1513 111.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 17 7 7 17 17 7 7 9 9 6 6 24 24 30 30 17 17 30 30 6 6 12 12 6 6 11 11 14 14 15 15 13 13 15 15 13 13 14 14 9 9 25 25 9 9 26 26 3 3 10 10 15 15 19 19 15 15 18 18 16 16 28 28 16 16 29 29 18 18 31 31 19 19 32 32 7 7 33 6 6 6 6 6 6 6 6 6 6 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 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 7 7 9 9 9 9 17 17 17 17 23 23 17 17 17 17 24 24 24 24 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 23 23 11 12 11 12 4 8 4 8 24 33 4 6 4 6 5 23 5 23 13 25 13 25 14 26 14 26 1 11 1 11 12 27 12 27 3 16 3 16 1 10 1 10 10 27 10 27 18 19 18 19 20 28 20 28 21 29 21 29 22 31 22 31 22 32 22 32 2 21 2 21 2 20 2 20 5 8 5 -179.238 -1.5135 15.3175 -163.9319 -162.411 18.3396 -178.026 1.8776 -0.4987 179.405 0.147 -179.6214 178.8482 -1.0591 -0.5684 179.5243 179.9204 -0.0961 -0.6762 179.3074 -178.7776 0.7212 0.4908 -180.0104 179.5754 -1.4776 0.3407 179.2878 177.6182 0.1213 -7.9155 174.5876 0.7524 179.152 -173.9444 4.4553 -48.9777 132.8716 125.3391 -52.8115 -178.3256 -0.7323 2.1786 179.7719 -0.9865 -179.3878 -179.9424 1.6563 163.7478 -13.6372 -18.1185 164.4965 -177.6993 0.9261 -0.339 178.2865 178.2532 -1.3507 0.7741 -178.8298 -0.3306 179.3905 -178.9702 0.7508 -0.5203 179.6206 179.0742 -0.7849 -179.6394 0.5976 0.638 -179.125 -179.9379 -0.1751 -0.0778 179.685 -179.3985 0.6187 0.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.0954999999998 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.238278 0.000000 3.100189 6.675865 0.000000 6.797260 9.745510 7.436117 0.000000 8.655345 13.967545 10.262662 4.582389 0.000000 5.143012 10.179916 6.367984 2.352888 4.008228 0.000000 5.202487 11.238864 6.854273 3.582583 3.504898 1.372150 0.000000 7.453058 11.806387 8.660336 2.256980 2.326245 2.363827 2.733165 0.000000 3.992251 8.961188 4.950855 2.960920 5.441327 1.443547 2.350912 3.734052 0.000000 2.728849 6.882490 2.338890 5.146416 8.185008 4.196982 4.902427 6.437095 2.753435 0.000000 2.688939 8.856536 4.306727 4.248390 6.174357 2.458759 2.755137 4.791428 1.394854 2.383987 0.000000 4.516456 8.095141 4.569367 2.917167 6.331233 2.457801 3.590332 4.348125 1.394926 2.385235 2.416018 0.000000 1.727020 7.861492 2.992302 5.203170 7.557266 3.736779 4.125236 6.077377 2.415941 1.376101 1.394783 2.789779 0.000000 4.018881 6.992548 3.359364 4.187290 7.685959 3.736136 4.724135 5.734328 2.415973 1.378282 2.789782 1.394765 2.416157 0.000000 3.076143 5.964802 1.239881 6.499032 9.677551 5.690436 6.366010 7.912311 4.246970 1.494097 3.765264 3.733679 2.494384 2.446466 0.000000 4.140452 4.510412 2.338890 6.966364 10.574516 6.571832 7.407998 8.646404 5.162894 2.583929 4.825264 4.467274 3.634929 3.144207 1.454390 0.000000 6.392703 10.455573 7.392233 1.232980 3.598041 1.405633 2.430345 1.391000 2.524299 5.129664 3.724108 3.004498 4.901036 4.379246 6.585576 7.272149 0.000000 4.467080 3.999804 3.543683 6.557144 10.342276 6.431077 7.360837 8.341881 5.128155 3.021757 4.870450 4.497582 3.882679 3.403254 2.467950 1.394831 6.976411 0.000000 5.255396 3.999585 2.841528 8.125811 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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 0.74383 1.22402 0.97479 1.00900 1.09425 0.91707 1.80178 1.79016 1.79659 0.22680 0.22799 0.22748 0.91780 0.76726 0.84884 0.89229 0.68005 0.81316 0.74382 1.22404 0.97442 1.00984 1.08975 0.92266 1.79231 1.79450 1.80203 0.22764 0.22767 0.22718 0.79658 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0.19837 1.17450 0.81364 0.78841 0.37381 0.94179 0.86513 0.71288 0.08039 0.06248 0.21206 1.17427 0.81384 0.75754 0.39003 0.91070 0.87592 0.86737 -0.09432 -0.03741 -0.04853 1.17435 0.81438 0.79352 0.09207 0.86284 0.87048 0.80960 0.07879 0.12851 0.14297 1.17436 0.81393 0.75577 0.55108 0.92845 0.84401 0.85581 0.16874 0.10733 0.16032 1.17437 0.81397 0.75608 0.54367 0.89392 0.86763 0.86342 0.06108 0.17641 0.22158 1.17434 0.81404 0.75295 0.50383 0.88984 0.88052 0.86603 -0.05332 0.18554 0.18365 1.17434 0.81403 0.75199 0.52040 0.93379 0.85343 0.84855 0.17357 0.03603 0.08885 1.17439 0.81394 0.75581 0.61989 0.86208 0.84192 0.89193 0.01202 0.07798 0.13051 1.17434 0.81421 0.77614 0.52235 0.89046 0.94170 0.79282 0.08784 0.19069 0.19893 1.17440 0.81420 0.79696 0.18845 0.88747 0.89875 0.77166 0.06034 0.12836 0.15699 0.50888 0.19499 0.51281 0.20499 0.51655 0.21446 0.51718 0.22046 0.51377 0.20584 0.48163 0.14116 0.51512 0.22444 0.51502 0.22338 0.50195 0.22086 -0.1422 -2.2309 0.1078 2.2380 -163.5964 -162.1903 -144.4440 5.1391 -2.3096 -2.4627 -6.8528 -5.4468 12.2996 5.1391 -2.3096 -2.4627 -58.0165 -25.1061 46.6051 101.5770 11.1237 60.7993 49.0046 -10.0906 -1.6114 -7.8805 -16808.5646 -2494.7702 -644.9210 -360.1740 -257.6734 -295.0267 25.3856 -120.7426 51.1339 -2814.3554 -2495.0533 -498.7906 -15.9829 -7.9232 -98.7117 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 0 353.0954999999998 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.689598 0.000000 3.179450 6.831811 0.000000 6.974600 10.136418 7.558925 0.000000 8.766118 14.383795 10.511537 4.672629 0.000000 5.199157 10.513932 6.503488 2.389242 4.109632 0.000000 5.162523 11.542978 6.981245 3.648831 3.637081 1.392066 0.000000 7.528287 12.198506 8.812692 2.325064 2.348313 2.375545 2.754561 0.000000 4.084599 9.242452 5.092586 2.951841 5.557873 1.452706 2.387401 3.748281 0.000000 2.819985 7.027026 2.410095 5.249007 8.405877 4.311498 5.010399 6.569398 2.859739 0.000000 2.750886 9.209981 4.407376 4.327192 6.270198 2.458441 2.704207 4.813359 1.417790 2.470169 0.000000 4.630802 8.247442 4.734307 2.827382 6.494918 2.514054 3.700941 4.397637 1.417497 2.479589 2.453670 0.000000 1.817284 8.185118 3.078314 5.274096 7.665435 3.747832 4.097425 6.110652 2.437038 1.417059 1.402830 2.815124 0.000000 4.113065 7.088011 3.520561 4.152070 7.850592 3.784610 4.805637 5.795576 2.434740 1.419454 2.806268 1.408050 2.414725 0.000000 3.203909 6.128382 1.266163 6.633567 9.910777 5.818986 6.477886 8.065978 4.367743 1.512131 3.870737 3.845426 2.580822 2.533523 0.000000 4.396851 4.629725 2.409864 7.121571 10.817022 6.719773 7.541021 8.821702 5.288814 2.594628 4.987252 4.523566 3.788472 3.149804 1.500065 0.000000 6.521424 10.833994 7.545615 1.254359 3.669834 1.436786 2.486205 1.407185 2.537579 5.260956 3.780199 3.014117 4.959123 4.412599 6.739870 7.443737 0.000000 4.939569 4.098387 3.690682 6.655088 10.548843 6.559982 7.497979 8.475950 5.226181 3.027247 5.111653 4.406048 4.138466 3.223092 2.563257 1.421224 7.103369 0.000000 5.390911 4.096396 2.841152 8.413469 12.171086 8.064290 8.869532 10.165144 6.626215 3.866414 6.295944 5.807895 5.031613 4.405732 2.507373 1.422329 8.779399 2.451897 0.000000 6.243965 2.787095 4.856691 7.590480 11.666367 7.773204 8.772003 9.535443 6.503338 4.432994 6.470387 5.602949 5.535896 4.491188 3.851276 2.460550 8.173352 1.410831 2.833146 0.000000 6.609405 2.790521 4.241239 9.175749 13.156472 9.082627 9.973728 11.068843 7.677132 5.044441 7.444959 6.763270 6.234368 5.404035 3.812154 2.460590 9.670067 2.836305 1.406704 2.467922 0.000000 6.951904 1.817736 5.051071 8.788440 12.904186 8.931729 9.907340 10.763426 7.600496 5.246643 7.495186 6.652375 6.419891 5.413994 4.310798 2.811994 9.378688 2.425969 2.423450 1.409030 1.411931 0.000000 6.380423 12.741809 8.290671 4.083884 2.439071 2.344979 1.318939 2.389732 3.615801 6.320201 4.012638 4.834069 5.407928 6.036065 7.793964 8.835730 2.829755 8.733689 10.172733 9.970301 11.256620 11.142987 0.000000 7.607129 13.186719 9.272365 3.661013 1.258240 2.851654 2.477349 1.418590 4.299698 7.149192 5.048006 5.259343 6.435572 6.602749 8.654894 9.561691 2.537592 9.317552 10.914063 10.458953 11.908112 11.680106 1.475136 0.000000 2.858509 10.122829 5.137672 4.854136 5.909209 2.661975 2.332701 4.836041 2.177475 3.454304 1.090225 3.441299 2.170282 3.896489 4.748431 5.908730 4.066849 6.039242 7.192136 7.383538 8.356948 8.416369 3.530787 4.765907 0.000000 5.719545 8.507344 5.620796 2.150669 6.342967 2.768738 4.107899 4.093352 2.186394 3.458229 3.446519 1.088901 3.903918 2.169143 4.700883 5.190675 2.724046 4.940027 6.408190 5.978286 7.240933 7.032093 5.050687 5.173181 4.350010 0.000000 4.987809 6.416351 3.734169 4.570880 8.632738 4.667878 5.786238 6.470195 3.422038 2.170253 3.901231 2.158879 3.409873 1.095037 2.717038 2.901906 5.071375 2.932967 3.982140 4.011114 4.830992 4.818388 6.969955 7.407067 4.991455 2.479229 0.000000 4.607153 4.953218 4.034053 5.775986 9.586288 5.676855 6.628058 7.533699 4.416819 2.689881 4.378916 3.698335 3.614983 2.743901 2.798952 2.186797 6.188663 1.094393 3.447550 2.166153 3.930522 3.416239 7.825273 8.369828 5.284820 4.248389 2.708682 0.000000 5.404076 4.970272 2.497872 8.940684 12.513278 8.413010 9.122461 10.585501 6.967613 4.153070 6.539027 6.224056 5.223753 4.823645 2.675034 2.168434 9.221619 3.435413 1.094814 3.927652 2.180020 3.425765 10.435132 11.257144 7.386685 6.874266 4.470494 4.341929 0.000000 8.462418 12.570151 9.597260 2.499671 2.571884 3.295202 3.781097 1.026691 4.576962 7.319995 5.732887 5.018268 6.981644 6.418482 8.793143 9.445843 2.060618 9.013293 10.773620 9.982601 11.601739 11.221615 3.334282 2.099327 5.822303 4.522181 6.974911 8.071168 11.241057 0.000000 6.871519 2.914295 5.825793 7.558469 11.669929 7.951366 8.993380 9.528810 6.796985 5.088315 6.871605 5.916245 6.094742 4.992431 4.743764 3.455906 8.212830 2.184370 3.926470 1.093465 3.454089 2.176982 10.123079 10.503198 7.752404 6.182405 4.541590 2.505825 5.020978 9.899514 0.000000 7.453067 2.918702 4.907981 10.194278 14.189817 10.104849 10.981091 12.101380 8.690508 6.008983 8.434129 7.762963 7.187195 6.389367 4.688708 3.456572 10.699671 3.929785 2.182072 3.453697 1.093570 2.179578 12.271787 12.939127 9.334421 8.221535 5.776591 5.023955 2.530565 12.630962 4.349255 0.000000 6.619187 13.540444 8.776091 5.176019 2.741281 3.319459 2.054830 3.394570 4.441631 6.969277 4.561711 5.740954 5.911993 6.852631 8.393182 9.516762 3.921850 9.489051 10.832505 10.758844 11.964744 11.908749 1.092572 2.216659 3.862045 6.052482 7.833875 8.599487 11.033083 4.266893 10.945007 12.965296 0.000000 0.4171840 0.0773671 0.0680157 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 74449 LenC2= 11268 LenP2D= 35255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.32D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1923.13296427879 -1921.98076505211 1.152199226683 -1922.87324949178 -0.892484439676 -1921.40496031702 1.468289174765 -1923.65562590251 -2.250665585495 -1923.64498935694 0.010636545568 -1923.66813105176 -0.023141694818 -1923.67717871007 -0.009047658310 -1923.67746116559 -0.000282455519 -1923.67749604981 -0.000034884220 -1923.67750340554 -0.000007355732 -1923.67777844029 -0.000275034749 -1923.67777670738 0.000001732913 -1923.67777907953 -0.000002372148 -1923.67777905287 0.000000026655 -1923.67777917003 -0.000000117155 -1923.67777918281 -0.000000012784 -1923.67777918304 -0.000000000229 -1923.67777918307 -0.000000000026 -1923.67777918313 -0.000000000065 -1923.67777918 20 1.918262693871e+03 -8.736050330553e+03 2.789899149770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 2818572288 MDV= 2108602959 LenX= 2108602959 LenY= 2108527442 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59307849e-02 -8.77706974e-01 4.24230701e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 8 7 7 7 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 -0.012597678 0.028771748 -0.022248191 -0.031853064 -0.028047489 -0.009274705 -0.012461396 0.039716583 0.018226253 -0.028415970 -0.025013894 0.007128359 0.063622161 -0.021507447 -0.001288927 -0.001749372 0.009038636 0.000927597 -0.021369270 0.027855333 -0.004616675 0.004529796 -0.004891456 0.001769903 0.006576344 -0.013345039 0.000720229 -0.047783466 -0.002329974 -0.001915755 0.010025788 0.010376151 -0.013718191 0.000206838 -0.013564407 0.018691439 0.030594574 -0.014352498 0.007555714 0.017385925 -0.015074740 0.004952437 0.011388851 0.003227550 -0.002218952 0.009694933 -0.007162135 0.000567465 0.001374426 -0.003699384 -0.001134920 0.001981840 -0.010762586 -0.008193505 -0.012829173 0.002496822 0.006884610 0.005373338 -0.007432665 -0.011604990 -0.008852984 0.006184385 0.009823526 0.020299667 0.016790906 0.005004959 0.022384240 -0.004062120 -0.002237088 -0.024703960 0.043163653 -0.006393518 0.004497697 0.000729247 -0.000298452 0.005049579 -0.004157323 -0.000970787 -0.005070786 -0.001656204 0.001250344 0.005948272 0.000871137 -0.000700936 0.002421932 0.004967551 0.002382414 -0.001903729 -0.009722763 0.001647725 -0.001432400 -0.004257144 -0.003711218 -0.005092997 -0.001488160 0.001664442 -0.007239956 -0.001662277 0.001329395 0.063622161 0.015342705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1923.71129671955 -1923.71136624746 -0.000069527907 -1923.71136574501 0.000000502450 -1923.71136660710 -0.000000862088 -1923.71136682078 -0.000000213686 -1923.71136684493 -0.000000024144 -1923.71136684615 -0.000000001224 -1923.71136684635 -0.000000000201 -1923.71136684640 -0.000000000045 -1923.71136684638 0.000000000021 -1923.71136685 10 1.916539683623e+03 -8.647531230806e+03 2.746693785955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 2818572288 MDV= 2108602959 LenX= 2108602959 LenY= 2108527442 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -100.720788 -100.715220 -18.793717 -18.788618 -18.771545 -14.137663 -14.103876 -14.093991 -10.090715 -10.057798 -10.010470 -9.996977 -9.993785 -9.991922 -9.991066 -9.952586 -9.944856 -9.943873 -9.943283 -9.943131 -9.942071 -9.941045 -9.938580 -9.937723 -9.199789 -9.194164 -7.025539 -7.020242 -7.011982 -7.011314 -7.006249 -7.005440 -1.041631 -0.998254 -0.989464 -0.967037 -0.899868 -0.851878 -0.831379 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-0.14157 -0.75882 0.04970 -0.00007 -0.00230 0.00240 -0.00104 0.00866 -0.00098 -0.01082 -0.03853 -0.03370 -0.11839 0.03360 -0.00953 -0.01710 -0.04082 -0.02052 0.00584 -0.02785 0.01655 -0.01707 0.00766 -0.00566 -0.02083 -0.00019 0.00167 -0.05403 0.08898 0.15085 -0.03871 -0.05064 0.00188 -0.00220 -0.00781 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74384 1.22400 0.97494 1.00962 1.09352 0.92592 1.80213 1.78730 1.79784 0.22710 0.22859 0.22784 0.91828 0.72579 0.85925 0.92230 0.66858 0.87084 0.74384 1.22401 0.97469 1.01025 1.09017 0.92805 1.79099 1.79474 1.80169 0.22814 0.22800 0.22765 0.77461 0.82074 0.90695 0.72980 0.80906 0.95076 1.13257 0.85910 0.97968 0.87454 1.33261 1.05825 0.96325 0.42677 0.23550 0.32179 1.13253 0.85916 0.97597 0.85821 1.22511 1.10073 1.05399 0.37476 0.28452 0.37497 1.13257 0.85911 0.98132 0.85375 1.03642 1.29977 1.02625 0.21111 0.43199 0.36602 1.15925 0.83094 0.82883 0.76239 0.96959 0.93677 1.14169 0.17554 0.09217 0.40362 1.15997 0.83003 0.91223 0.77015 0.98947 1.02067 0.84028 -0.00877 0.15010 0.24833 1.15921 0.83103 0.83373 0.73467 0.96869 1.01442 1.12980 0.07027 0.22473 0.43769 1.17439 0.81404 0.76505 0.33511 0.78900 0.92335 0.85698 -0.10496 -0.06343 0.07633 1.17432 0.81381 0.75166 0.43458 0.90394 0.88284 0.82566 -0.09779 -0.17147 0.04231 1.17431 0.81397 0.74829 0.56206 0.92148 0.89009 0.82569 0.05789 0.15877 0.20696 1.17434 0.81404 0.75088 0.56165 0.90605 0.92026 0.80375 0.04493 0.17331 0.19752 1.17447 0.81379 0.73618 0.77825 0.93250 0.78082 0.82202 0.11017 0.02093 0.17184 1.17439 0.81393 0.75243 0.57631 0.93059 0.87493 0.80509 0.10708 0.12146 0.21090 1.17458 0.81370 0.78562 0.39481 0.91966 0.84729 0.71191 0.06512 0.07666 0.18916 1.17436 0.81390 0.75269 0.45541 0.90359 0.87240 0.83122 -0.10181 -0.06522 0.05258 1.17445 0.81438 0.79523 0.11650 0.85322 0.84953 0.79976 0.06797 0.11612 0.14174 1.17440 0.81395 0.75564 0.57030 0.93842 0.85646 0.80907 0.16193 0.08408 0.16273 1.17441 0.81400 0.75636 0.56325 0.90022 0.89129 0.81039 0.04592 0.17491 0.21442 1.17437 0.81408 0.75303 0.52479 0.88796 0.89707 0.83445 -0.06542 0.19389 0.20090 1.17438 0.81407 0.75283 0.53873 0.94640 0.85631 0.81549 0.16696 0.00811 0.13580 1.17454 0.81394 0.75502 0.65122 0.83518 0.83590 0.85033 -0.01167 0.05539 0.15284 1.17436 0.81424 0.77606 0.50664 0.87084 0.94549 0.79592 0.07084 0.18795 0.20515 1.17453 0.81421 0.79817 0.21712 0.86466 0.87405 0.76155 0.05008 0.12076 0.16182 0.50496 0.18645 0.50564 0.18891 0.51317 0.21810 0.51320 0.22059 0.50861 0.20859 0.47781 0.14466 0.51060 0.22744 0.51048 0.22632 0.50556 0.21720 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 Cl Cl O O O N N N 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 -0.007695 -0.034132 -0.184052 -0.239945 -0.198315 -0.300788 0.087536 -0.404252 0.434140 0.440139 -0.359517 -0.346718 -0.340979 -0.367105 0.021489 0.310873 0.271081 -0.326986 -0.345161 -0.215123 -0.209068 -0.112695 -0.347482 0.163060 0.308581 0.305448 0.268729 0.266206 0.282800 0.377532 0.261958 0.263199 0.277242 0.00000 2.20863945e-01 -8.66954050e-01 -7.61338324e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5614 -2.2036 -0.1935 2.2822 -164.4966 -161.6872 -149.5557 4.8641 -1.7588 -1.8326 -5.9168 -3.1073 9.0241 4.8641 -1.7588 -1.8326 -44.2234 -38.1964 32.3320 101.2457 40.6646 59.6456 55.8902 -12.0071 -6.9832 -8.2593 -17864.6470 -2682.3558 -552.7150 -511.4932 -162.9416 -332.2981 20.1976 -69.7070 39.5253 -2996.9119 -2680.2226 -520.4393 -27.4501 1.5588 -110.9603 0 -1923.7113668 4.936E-9 6.684E-5 -4.3989861,-2.3102373,6.7092234,3.6163099,-1.3076273,-1.3624858 C01 [X(C16H9Cl2N3O3)] 0.2208639 -0.866954 -0.0761338 @ 0.000002614 0.000021678 -0.000019992 -0.000032978 -0.000039874 -0.000011820 -0.000004707 -0.000038341 -0.000042111 0.000008007 0.000000228 -0.000017486 -0.000042500 0.000053745 -0.000058279 -0.000043734 -0.000355900 0.000081499 0.000053245 0.000189408 -0.000032813 0.000133598 0.000047395 -0.000049686 0.000041705 0.000049980 -0.000013445 -0.000056370 0.000096236 -0.000014864 0.000009473 -0.000000758 -0.000002793 0.000020280 0.000035111 -0.000016717 -0.000046225 -0.000092928 0.000069218 -0.000012134 -0.000061776 0.000001730 0.000136166 0.000018546 0.000031568 -0.000055526 -0.000073265 -0.000053147 -0.000105786 0.000223357 -0.000023730 0.000007546 0.000064379 0.000057394 0.000037175 0.000008886 0.000022437 -0.000032458 -0.000022173 -0.000021666 -0.000035553 -0.000057108 -0.000013631 0.000079563 0.000089177 0.000035287 0.000008794 -0.000013674 -0.000053345 -0.000085025 -0.000157206 0.000172227 0.000001147 0.000005036 0.000003247 -0.000005257 -0.000013880 -0.000004373 0.000010838 0.000005595 -0.000004544 0.000006610 -0.000003315 -0.000012360 0.000001685 -0.000006985 0.000002247 -0.000006938 0.000018625 -0.000009639 0.000005075 0.000000589 0.000008125 0.000008063 0.000003833 -0.000004400 -0.000006392 0.000005379 -0.000004138 353.0954999999998 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000161969 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H9Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.0954999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16925.inp" -scrdir="/scratch/" chk=000161969-Freq.chk nprocshared=8 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 000161969 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 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 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| 0.000356 0.000070 0.069065 0.023869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.419494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.5863179261 274 636 274 92 92 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 33 33 33 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 0 353.0954999999998 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.689598 0.000000 3.179450 6.831811 0.000000 6.974600 10.136418 7.558925 0.000000 8.766118 14.383795 10.511537 4.672629 0.000000 5.199157 10.513932 6.503487 2.389242 4.109633 0.000000 5.162523 11.542978 6.981245 3.648831 3.637080 1.392066 0.000000 7.528287 12.198506 8.812692 2.325064 2.348313 2.375545 2.754561 0.000000 4.084599 9.242452 5.092586 2.951841 5.557873 1.452706 2.387402 3.748281 0.000000 2.819986 7.027026 2.410096 5.249008 8.405877 4.311498 5.010399 6.569398 2.859739 0.000000 2.750886 9.209981 4.407376 4.327192 6.270198 2.458441 2.704207 4.813359 1.417791 2.470170 0.000000 4.630803 8.247441 4.734307 2.827382 6.494919 2.514054 3.700942 4.397637 1.417497 2.479589 2.453670 0.000000 1.817284 8.185118 3.078314 5.274096 7.665435 3.747831 4.097425 6.110652 2.437038 1.417059 1.402830 2.815124 0.000000 4.113065 7.088011 3.520561 4.152070 7.850592 3.784610 4.805637 5.795576 2.434740 1.419454 2.806268 1.408049 2.414725 0.000000 3.203909 6.128383 1.266163 6.633567 9.910777 5.818986 6.477886 8.065978 4.367744 1.512131 3.870737 3.845426 2.580822 2.533524 0.000000 4.396851 4.629726 2.409864 7.121571 10.817021 6.719772 7.541021 8.821701 5.288814 2.594628 4.987251 4.523565 3.788471 3.149803 1.500064 0.000000 6.521425 10.833994 7.545615 1.254359 3.669835 1.436786 2.486205 1.407185 2.537579 5.260956 3.780199 3.014117 4.959123 4.412599 6.739870 7.443737 0.000000 4.939570 4.098388 3.690682 6.655088 10.548842 6.559981 7.497979 8.475950 5.226181 3.027246 5.111652 4.406048 4.138466 3.223091 2.563257 1.421224 7.103369 0.000000 5.390911 4.096397 2.841153 8.413469 12.171086 8.064290 8.869532 10.165144 6.626216 3.866414 6.295944 5.807895 5.031613 4.405732 2.507373 1.422330 8.779399 2.451897 0.000000 6.243965 2.787096 4.856691 7.590479 11.666366 7.773204 8.772003 9.535443 6.503337 4.432994 6.470386 5.602948 5.535896 4.491188 3.851276 2.460550 8.173352 1.410831 2.833146 0.000000 6.609405 2.790522 4.241239 9.175749 13.156472 9.082626 9.973728 11.068843 7.677132 5.044440 7.444958 6.763270 6.234368 5.404035 3.812154 2.460591 9.670067 2.836305 1.406704 2.467922 0.000000 6.951904 1.817737 5.051071 8.788440 12.904186 8.931728 9.907340 10.763426 7.600496 5.246642 7.495186 6.652374 6.419891 5.413994 4.310798 2.811994 9.378688 2.425969 2.423450 1.409031 1.411931 0.000000 6.380423 12.741809 8.290672 4.083884 2.439070 2.344979 1.318939 2.389732 3.615801 6.320201 4.012639 4.834070 5.407928 6.036065 7.793965 8.835730 2.829755 8.733689 10.172733 9.970300 11.256620 11.142987 0.000000 7.607129 13.186719 9.272365 3.661013 1.258240 2.851654 2.477349 1.418590 4.299698 7.149192 5.048006 5.259343 6.435572 6.602749 8.654894 9.561690 2.537593 9.317552 10.914064 10.458952 11.908112 11.680105 1.475135 0.000000 2.858509 10.122829 5.137672 4.854136 5.909209 2.661975 2.332701 4.836041 2.177475 3.454304 1.090225 3.441299 2.170282 3.896489 4.748431 5.908729 4.066849 6.039242 7.192136 7.383537 8.356948 8.416368 3.530788 4.765907 0.000000 5.719546 8.507344 5.620796 2.150669 6.342967 2.768738 4.107899 4.093352 2.186394 3.458229 3.446520 1.088901 3.903918 2.169143 4.700884 5.190675 2.724046 4.940027 6.408190 5.978286 7.240933 7.032093 5.050687 5.173181 4.350010 0.000000 4.987810 6.416351 3.734169 4.570880 8.632739 4.667878 5.786239 6.470195 3.422038 2.170252 3.901231 2.158879 3.409873 1.095037 2.717039 2.901906 5.071375 2.932967 3.982140 4.011113 4.830992 4.818388 6.969955 7.407067 4.991455 2.479229 0.000000 4.607153 4.953219 4.034053 5.775986 9.586287 5.676854 6.628058 7.533698 4.416819 2.689880 4.378915 3.698334 3.614983 2.743900 2.798952 2.186796 6.188663 1.094393 3.447550 2.166153 3.930522 3.416240 7.825273 8.369828 5.284819 4.248389 2.708682 0.000000 5.404077 4.970273 2.497873 8.940684 12.513278 8.413010 9.122461 10.585501 6.967613 4.153070 6.539027 6.224055 5.223754 4.823645 2.675034 2.168435 9.221619 3.435413 1.094814 3.927653 2.180020 3.425765 10.435132 11.257144 7.386685 6.874266 4.470494 4.341929 0.000000 8.462419 12.570151 9.597260 2.499671 2.571885 3.295202 3.781098 1.026691 4.576962 7.319996 5.732887 5.018268 6.981644 6.418482 8.793144 9.445843 2.060618 9.013293 10.773620 9.982600 11.601739 11.221615 3.334281 2.099327 5.822303 4.522181 6.974911 8.071168 11.241057 0.000000 6.871520 2.914295 5.825793 7.558469 11.669929 7.951366 8.993381 9.528810 6.796985 5.088314 6.871605 5.916244 6.094741 4.992430 4.743764 3.455906 8.212829 2.184370 3.926470 1.093465 3.454089 2.176982 10.123079 10.503198 7.752403 6.182405 4.541590 2.505825 5.020978 9.899514 0.000000 7.453067 2.918703 4.907981 10.194278 14.189817 10.104849 10.981091 12.101380 8.690508 6.008983 8.434129 7.762963 7.187195 6.389366 4.688707 3.456573 10.699671 3.929785 2.182071 3.453698 1.093570 2.179578 12.271787 12.939127 9.334420 8.221535 5.776591 5.023955 2.530565 12.630962 4.349255 0.000000 6.619187 13.540444 8.776091 5.176019 2.741281 3.319459 2.054829 3.394571 4.441631 6.969277 4.561711 5.740955 5.911993 6.852631 8.393182 9.516761 3.921850 9.489051 10.832505 10.758843 11.964743 11.908749 1.092572 2.216659 3.862045 6.052482 7.833875 8.599487 11.033082 4.266894 10.945007 12.965295 0.000000 C16H9Cl2N3O3 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 0 353.0954999999998 AuxInfo=1/0/N:18,19,20,21,12,14,11,23,16,22,9,10,13,24,15,17,2,1,7,8,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:33ClClO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s6;;s9;s9;s1s10s11;s10s12;s3s10;s15;s4s6s8;s16;s16;s18;s19;s2s20s21;s7;s5s8s23;s11;s12;s14;s18;s19;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171839 0.0773671 0.0680157 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= 14535 NPrTT= 74449 LenC2= 11268 LenP2D= 35255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.32D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1923.18658638221 -1921.76531411394 1.421272268272 -1922.77905165414 -1.013737540200 -1921.47307299151 1.305978662631 -1923.68990989461 -2.216836903105 -1923.66907376775 0.020836126865 -1923.69745270940 -0.028378941649 -1923.71086672476 -0.013414015362 -1923.71105282517 -0.000186100412 -1923.71111547492 -0.000062649752 -1923.71112311948 -0.000007644559 -1923.71134145213 -0.000218332642 -1923.71133818006 0.000003272063 -1923.71134218337 -0.000004003307 -1923.71134205554 0.000000127826 -1923.71134224932 -0.000000193778 -1923.71134226453 -0.000000015210 -1923.71134226529 -0.000000000758 -1923.71134226548 -0.000000000185 -1923.71134226548 -0.000000000009 -1923.71134226553 -0.000000000046 -1923.71134227 21 1.916539641279e+03 -8.647530713738e+03 2.746693412267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368074. IVT= 248124 IEndB= 248124 NGot= 2818572288 MDV= 2108602515 LenX= 2108602515 LenY= 2108526998 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= 37675 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130138. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.11D+03 1.74D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.20D+02 4.10D+00. 99 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.83D+00 1.42D-01. 99 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.75D-03 6.59D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.19D-06 1.21D-04. 30 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.32D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.24D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.333 6.517 220.050 -17.913 2.726 119.015 732.426 22.190 492.893 -60.396 15.686 225.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2539S Mon Sep 4 14:14:03 2017 -100.72079 -100.71522 -18.79373 -18.78862 -18.77155 -14.13767 -14.10388 -14.09400 -10.09072 -10.05780 -10.01047 -9.99698 -9.99378 -9.99192 -9.99107 -9.95258 -9.94486 -9.94388 -9.94328 -9.94313 -9.94207 -9.94105 -9.93858 -9.93772 -9.19979 -9.19416 -7.02554 -7.02024 -7.01198 -7.01132 -7.00625 -7.00544 -1.04163 -0.99826 -0.98947 -0.96704 -0.89987 -0.85188 -0.83138 -0.82629 -0.78506 -0.77886 -0.73466 -0.71163 -0.70401 -0.69819 -0.68342 -0.65907 -0.62110 -0.59349 -0.58496 -0.58060 -0.56504 -0.54608 -0.52857 -0.50135 -0.48950 -0.47988 -0.45774 -0.45136 -0.44212 -0.44059 -0.42713 -0.42584 -0.41849 -0.40960 -0.40826 -0.40618 -0.40198 -0.39786 -0.38958 -0.38083 -0.37171 -0.37024 -0.35651 -0.35293 -0.34114 -0.33512 -0.31701 -0.31416 -0.30481 -0.28730 -0.28540 -0.28459 -0.27900 -0.26550 -0.26088 -0.25193 -0.24768 -0.24251 -0.23791 -0.22032 -0.13986 -0.11923 -0.08847 -0.07519 -0.06566 -0.06132 -0.03067 -0.02913 -0.02078 0.01336 0.03244 0.03960 0.06445 0.08332 0.08523 0.08854 0.09186 0.10416 0.11228 0.12263 0.12891 0.13168 0.13298 0.13939 0.14757 0.15174 0.16702 0.17861 0.18825 0.18990 0.19971 0.20638 0.21066 0.21703 0.23243 0.23524 0.24023 0.24420 0.25533 0.25726 0.26313 0.27321 0.27452 0.28054 0.28251 0.29105 0.29747 0.30055 0.30697 0.31277 0.31975 0.32427 0.32616 0.33097 0.33744 0.34178 0.34920 0.35226 0.35923 0.36073 0.36261 0.37154 0.37360 0.37883 0.39168 0.39736 0.39953 0.40006 0.40748 0.41168 0.42793 0.43078 0.44148 0.44950 0.45512 0.45802 0.46982 0.48929 0.49349 0.50322 0.50641 0.51423 0.52721 0.53500 0.54510 0.54759 0.56291 0.57308 0.59057 0.59519 0.60720 0.61626 0.62211 0.63245 0.64469 0.64852 0.65659 0.66914 0.67493 0.68249 0.69965 0.70635 0.71203 0.72159 0.72865 0.74131 0.75497 0.76092 0.77028 0.77859 0.79657 0.80817 0.82989 0.83834 0.84243 0.86349 0.87721 0.89373 0.90411 0.91109 0.93096 0.93796 0.94228 0.94925 0.95682 0.97483 0.98180 1.00468 1.01942 1.03890 1.04849 1.06931 1.07816 1.10072 1.12441 1.15598 1.17230 1.18401 1.22761 1.25954 1.30140 1.31620 1.34453 1.42677 1.43322 1.44335 1.44905 1.63524 1.64996 1.67197 5.85744 5.87421 5.88968 5.89267 5.90324 5.92023 8.78888 8.84331 22.22220 22.28352 22.34848 22.37146 22.48707 22.51767 22.52377 22.54088 22.55632 22.57099 22.63300 22.65249 22.67219 22.69697 22.74699 22.75983 31.37922 31.44029 31.45301 41.49588 41.50559 41.53242 217.69040 217.75238 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 Cl Cl O O O N N N 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 -0.007723 -0.034129 -0.184037 -0.239850 -0.198305 -0.300572 0.087522 -0.404184 0.433980 0.440222 -0.359559 -0.346551 -0.340932 -0.367141 0.021403 0.310914 0.270765 -0.327057 -0.345145 -0.215136 -0.209047 -0.112663 -0.347451 0.163006 0.308575 0.305424 0.268738 0.266223 0.282788 0.377537 0.261959 0.263191 0.277236 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 O O O N N N C C C C C C C C C C C C C C C C -0.007723 -0.034129 -0.184037 -0.239850 -0.198305 -0.300572 0.087522 -0.026646 0.433980 0.440222 -0.050984 -0.041127 -0.340932 -0.098403 0.021403 0.310914 0.270765 -0.060835 -0.062357 0.046823 0.054144 -0.112663 -0.070215 0.163006 0.00000 1.72323508e-01 -8.73518737e-01 -1.16172479e-01 4.15332902e+02 6.51671094e+00 2.20049814e+02 -1.79133462e+01 2.72569775e+00 1.19015360e+02 -5.1260 -3.1270 -0.0016 0.0007 0.0019 1.8665 15.1113 22.0022 23.4477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1003 21.8239 23.4378 45.3833 54.6286 80.7285 109.4080 117.9071 153.4391 156.0750 161.8023 177.8003 209.6814 235.7493 265.9094 282.7044 299.3538 335.4720 364.3949 382.8204 393.2300 410.9317 424.4149 448.6268 455.7170 475.1936 483.9875 516.3883 542.1573 576.1301 593.8651 619.8092 624.1925 663.5224 673.2698 691.4384 699.7223 704.6839 721.1427 727.6245 766.2916 784.4175 785.6790 836.7112 844.3687 856.7211 864.9552 906.5072 915.1723 946.3959 969.0095 976.2598 989.8291 1000.6227 1013.1749 1035.2254 1044.6974 1071.6839 1110.6325 1153.3735 1171.6934 1185.0656 1194.6237 1236.4940 1272.5742 1281.6935 1294.9837 1307.8951 1311.5952 1362.3084 1370.4707 1371.1287 1398.7020 1401.2976 1469.7368 1476.2065 1535.2896 1548.9856 1563.1947 1581.9945 1596.1993 1604.4742 1644.9706 1657.6346 3148.9865 3153.4818 3155.0579 3174.3156 3177.5857 3189.0383 3204.4959 3216.6986 3509.0400 9.7917 7.8505 11.2772 5.7940 7.4260 10.5572 10.1173 7.5795 15.4522 8.0405 5.7786 9.1324 9.5845 9.2308 8.7481 8.6361 8.0476 7.6096 11.3068 8.6927 7.4194 3.0599 5.6451 4.0486 6.4815 4.8141 4.8577 7.6410 8.2378 7.0563 6.3807 5.7429 5.5241 7.0717 4.2837 6.1898 9.5321 2.4802 7.1577 4.6073 3.2485 1.7277 7.4873 1.3080 1.3880 1.7357 1.4323 1.4542 6.2393 3.6050 1.3799 1.3266 1.3896 3.8138 6.6593 3.4135 6.1275 2.8746 1.3446 2.1815 1.4975 1.2202 4.7620 2.5405 4.1688 1.8571 1.2661 2.2323 2.2826 4.8144 1.8817 4.4942 4.2127 4.0535 2.3936 2.7503 9.4772 10.4216 8.4900 7.7772 6.6229 7.1503 9.9946 5.8305 1.0910 1.0888 1.0890 1.0963 1.0975 1.0933 1.0918 1.0942 1.0772 0.0013 0.0022 0.0036 0.0070 0.0131 0.0405 0.0714 0.0621 0.2143 0.1154 0.0891 0.1701 0.2483 0.3023 0.3644 0.4067 0.4249 0.5046 0.8846 0.7506 0.6759 0.3044 0.5991 0.4801 0.7931 0.6405 0.6704 1.2005 1.4266 1.3800 1.3258 1.2999 1.2681 1.8344 1.1441 1.7435 2.7497 0.7256 2.1931 1.4372 1.1239 0.6264 2.7231 0.5395 0.5830 0.7506 0.6314 0.7041 3.0789 1.9024 0.7634 0.7449 0.8021 2.2498 4.0276 2.1554 3.9402 1.9452 0.9772 1.7098 1.2113 1.0097 4.0041 2.2886 3.9777 1.7974 1.2510 2.2498 2.3136 5.2644 2.0823 4.9781 4.8558 4.6897 3.0464 3.5312 13.1616 14.7326 12.2231 11.4679 9.9419 10.8453 15.9342 9.4392 6.3743 6.3795 6.3868 6.5083 6.5293 6.5513 6.6057 6.6709 7.8151 0.2197 0.7675 0.1832 0.1080 0.4950 3.3786 0.5574 0.2331 0.6660 7.0011 1.3254 3.1439 2.0512 5.0146 0.0643 2.4712 0.1191 13.9460 15.5583 6.8802 12.0805 1.4341 11.1223 1.4074 24.5374 16.8559 38.9551 6.8569 2.0218 14.0895 5.5506 4.1359 0.3454 18.4952 14.2125 0.0218 12.8583 26.3209 18.9882 7.4085 33.3734 112.1763 18.0361 10.7755 23.2162 55.3845 30.0197 27.8395 145.1924 10.8719 0.5424 1.8280 5.6504 34.1268 59.1980 22.2528 33.9669 71.3608 11.0363 10.9375 3.5276 31.0677 46.9162 33.4702 542.0858 27.6042 4.9961 71.2681 137.4721 9.5632 17.0771 11.6988 23.2650 14.9043 29.0126 42.7282 70.4130 110.0912 45.3411 81.3983 183.4857 89.3111 322.9042 584.3038 7.4787 2.1833 0.2418 4.2017 2.0204 0.5881 3.5253 6.5770 76.8443 17 17 8 8 8 7 7 7 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 -0.05 -0.04 0.04 0.00 0.07 -0.15 0.00 -0.05 0.13 0.12 0.06 0.44 -0.01 0.01 -0.22 0.00 -0.01 -0.01 -0.05 -0.05 -0.25 0.05 0.04 0.10 0.00 -0.01 0.03 0.00 -0.02 0.08 -0.02 -0.02 0.02 0.02 -0.01 0.07 -0.02 -0.03 0.05 0.02 -0.01 0.09 0.00 -0.03 0.09 0.00 -0.01 0.04 0.06 0.03 0.20 0.02 0.00 0.03 -0.02 0.00 -0.01 0.02 0.02 -0.02 -0.02 0.02 -0.06 0.00 0.03 -0.07 -0.05 -0.04 -0.31 -0.01 0.00 -0.15 -0.04 -0.03 -0.01 0.04 0.00 0.08 0.03 -0.01 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