Gaussian 09 GINC-KIMIK2024 CBGUSER 000015955 EM64L-G09RevD.01 21-Apr-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 379.9886999999998 0 1 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5924.inp" -scrdir="/scratch/" chk=000015955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015955 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 35 35 35 16 16 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 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 19 20 22 22 22 23 23 23 13 14 18 19 21 22 21 17 21 29 9 11 24 25 10 13 12 14 12 15 16 17 18 19 26 20 27 18 20 28 23 30 31 32 33 34 1.7256 1.7315 1.7457 1.7229 1.3695 1.4324 1.2249 1.4033 1.3878 1.0169 1.5144 1.5144 1.0941 1.0941 1.413 1.3838 1.447 1.3848 1.413 1.3837 1.385 1.396 1.3982 1.396 1.0852 1.3982 1.0796 1.4055 1.4056 1.0879 1.5138 1.0957 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 17 17 21 9 9 9 11 11 24 8 8 10 9 9 12 8 8 12 10 10 11 1 1 9 2 2 10 11 11 19 12 12 20 7 7 13 3 3 14 4 4 15 16 16 19 5 5 6 5 5 5 23 23 30 22 22 22 32 32 33 5 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 22 21 29 29 11 24 25 24 25 25 10 13 13 12 14 14 12 15 15 11 16 16 9 17 17 10 18 18 19 26 26 20 27 27 13 18 18 14 17 17 15 20 20 19 28 28 6 7 7 23 30 31 30 31 31 32 33 34 33 34 34 116.0428 128.3383 115.085 116.5765 101.759 110.9798 110.9783 110.4538 110.4576 111.7924 110.4915 128.0066 121.5019 108.6289 120.5274 130.8438 110.4871 128.0125 121.5004 108.6335 130.8428 120.5237 120.1137 121.9333 117.953 122.8071 118.9307 118.2622 117.9643 120.5242 121.5115 118.2621 124.2464 117.4914 119.1624 120.0261 120.8115 120.8507 118.2052 120.9441 119.6348 119.5593 120.806 120.9435 118.8298 120.2267 123.5496 109.0369 127.4135 109.0116 109.4368 109.4353 109.7449 109.7425 109.455 110.9586 110.6088 110.5984 108.8474 108.8427 106.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 21 21 29 29 17 17 29 29 11 11 24 24 25 25 9 9 24 24 25 25 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 1 1 9 9 2 2 10 10 11 11 26 26 12 12 27 27 7 7 13 13 4 4 15 15 5 5 5 30 30 30 31 31 31 5 5 5 5 5 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 22 22 22 17 17 17 17 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 6 7 23 30 31 13 18 13 18 5 6 5 6 10 13 10 13 10 13 12 15 12 15 12 15 12 14 12 14 1 17 1 17 11 16 11 16 2 18 2 18 10 16 10 16 19 26 19 26 20 27 20 27 7 18 7 18 3 17 3 17 4 20 4 20 19 28 19 28 3 14 3 14 16 28 16 28 32 33 34 32 33 34 32 33 34 0.0071 179.9568 179.9927 -59.9739 59.9632 90.0048 -89.984 -90.1823 89.8289 179.9976 -0.0552 0.1872 -179.8656 0.0106 -179.9913 -117.5126 62.4855 117.5376 -62.4643 -0.0104 179.9911 117.8916 -62.107 -117.9123 62.0892 -0.0073 179.9889 179.9945 -0.0093 -0.0043 -179.9904 179.9935 0.0075 0.0004 -179.9984 -179.9953 0.0059 179.925 0.004 -0.0797 179.9993 0.0067 -179.9944 -179.9947 0.0043 179.974 0.0044 -0.0245 -179.994 -179.9833 -0.0106 0.018 179.9907 0.0248 -179.9865 -179.9895 -0.0008 0.1084 -179.9215 -179.9675 0.0026 -179.9874 0.0224 -0.0182 179.9916 -0.02 179.9909 -179.9945 0.0163 -0.0448 179.9843 179.9666 -0.0043 -179.9905 -0.0016 -0.0003 179.9886 179.9973 -59.0969 59.1044 60.1543 -178.9398 -60.7386 -60.163 60.7428 178.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 15576 NPrTT= 76757 LenC2= 12054 LenP2D= 36468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.20D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00576 0.00890 0.01130 0.01298 0.01381 0.01554 0.01715 0.01784 0.01857 0.01920 0.01999 0.02043 0.02057 0.02089 0.02095 0.02112 0.02132 0.02205 0.02209 0.02218 0.02221 0.02230 0.03646 0.04818 0.05064 0.05453 0.05512 0.05826 0.05829 0.07106 0.08478 0.09262 0.11133 0.13567 0.14561 0.15627 0.15944 0.15978 0.16000 0.16020 0.16132 0.17024 0.20955 0.22039 0.22502 0.23041 0.23647 0.23967 0.24447 0.24683 0.24785 0.24972 0.25009 0.25207 0.25596 0.27113 0.27835 0.28296 0.29154 0.30041 0.30459 0.31122 0.32050 0.32455 0.33001 0.33389 0.34152 0.34173 0.34239 0.34301 0.34358 0.34500 0.35007 0.35115 0.35410 0.35533 0.36122 0.38098 0.39871 0.42041 0.42901 0.43320 0.43967 0.44216 0.44910 0.45993 0.46675 0.47279 0.48102 0.48459 0.49297 0.51064 0.52350 0.56127 0.89704 RFO step: Lambda=-9.05424390D-08. 1 2 0.00071031 0.00000069 0.00000025 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.42146 3.42513 3.42378 3.44598 2.64914 2.82047 2.36282 2.67222 2.64181 1.93288 2.86442 2.86961 2.09195 2.09188 2.70422 2.63926 2.79353 2.66809 2.70358 2.65359 2.67421 2.68776 2.66815 2.66593 2.06708 2.67064 2.06266 2.69466 2.66544 2.06639 2.88182 2.08778 2.08842 2.08845 2.08516 2.08499 2.00877 2.16265 2.07302 2.02308 1.79201 1.94849 1.94402 1.96368 1.96415 1.85417 1.92796 2.24281 2.11202 1.88993 2.07129 2.32179 1.92992 2.23667 2.11660 1.88492 2.30548 2.09279 2.06829 2.10004 2.11395 2.10729 2.08584 2.09001 2.05149 2.12449 2.10720 2.08126 2.11596 2.08596 2.14107 2.09478 2.04686 2.09865 2.05408 2.13044 2.07251 2.07223 2.13845 2.08578 2.10267 2.09474 2.18933 1.87768 2.21611 1.86104 1.88994 1.89246 1.96429 1.96370 1.88985 1.91396 1.93729 1.93602 1.89080 1.89111 1.89346 0.01911 -3.11080 -3.13469 -1.01688 1.03002 1.02713 -2.14867 -2.36016 0.74722 3.12977 0.00009 0.22749 -2.90219 0.00747 3.11837 -2.10015 1.01076 2.11342 -1.05887 -0.00458 3.13680 2.09255 -1.04925 -2.09662 1.04476 -0.00768 3.11652 -3.12125 0.00295 -0.06399 3.12342 3.04405 -0.05172 0.00457 -3.13588 -3.11614 0.02659 -3.11960 0.03192 -0.00060 -3.13227 0.00025 3.14087 -3.14115 -0.00054 -3.14139 -0.00007 -0.00002 3.14130 3.14072 0.00076 0.00038 -3.13958 0.07606 -3.03221 -3.11219 0.06273 -0.01437 3.13192 3.11742 -0.01947 -3.14135 0.00076 0.00051 -3.14057 0.00033 -3.14073 3.14031 -0.00075 0.00951 -3.13667 3.11870 -0.02748 3.14118 -0.00094 -0.00092 3.14014 3.13869 -1.05592 1.05053 1.06890 -3.12571 -1.01926 -1.07197 1.01660 3.12305 -0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00007 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00017 -0.00008 0.00002 -0.00021 -0.00004 -0.00006 -0.00008 0.00003 0.00007 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 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-0.00018 -0.00023 -0.00021 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00010 -0.00041 -0.00040 -0.00028 -0.00027 0.00007 0.00014 0.00005 0.00011 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00005 0.00020 0.00014 0.00019 0.00012 0.00000 0.00003 0.00001 0.00004 -0.00010 -0.00008 -0.00011 -0.00017 -0.00015 -0.00019 -0.00008 -0.00005 -0.00009 -0.00001 0.00006 0.00021 0.00002 0.00005 0.00022 -0.00002 0.00007 0.00013 -0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00026 0.00000 -0.00005 0.00002 -0.00009 0.00008 -0.00009 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00001 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-0.00009 -0.00011 -0.00009 0.00017 0.00023 0.00011 0.00016 0.00048 -0.00004 0.00056 0.00004 -0.00012 -0.00016 -0.00018 -0.00022 -0.00022 -0.00021 -0.00015 -0.00014 0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00010 -0.00078 -0.00072 -0.00025 -0.00019 0.00010 0.00008 0.00009 0.00006 -0.00006 -0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00007 0.00008 0.00018 0.00020 0.00011 0.00013 0.00004 0.00003 0.00002 0.00002 -0.00034 -0.00027 -0.00035 -0.00042 -0.00035 -0.00043 -0.00032 -0.00025 -0.00033 3.42128 3.42511 3.42401 3.44579 2.64915 2.82062 2.36272 2.67232 2.64201 1.93284 2.86440 2.86958 2.09196 2.09185 2.70418 2.63921 2.79352 2.66801 2.70357 2.65356 2.67418 2.68779 2.66822 2.66595 2.06705 2.67062 2.06264 2.69453 2.66543 2.06638 2.88176 2.08774 2.08840 2.08844 2.08512 2.08495 2.00879 2.16224 2.07301 2.02299 1.79204 1.94838 1.94415 1.96353 1.96421 1.85422 1.92795 2.24278 2.11206 1.88994 2.07132 2.32175 1.92990 2.23665 2.11664 1.88492 2.30552 2.09274 2.06835 2.10002 2.11392 2.10739 2.08585 2.08991 2.05150 2.12454 2.10714 2.08128 2.11594 2.08596 2.14091 2.09498 2.04682 2.09868 2.05394 2.13055 2.07253 2.07227 2.13839 2.08582 2.10266 2.09471 2.18937 1.87775 2.21600 1.86109 1.89002 1.89247 1.96422 1.96364 1.88985 1.91405 1.93726 1.93589 1.89082 1.89113 1.89348 0.01923 -3.11094 -3.13389 -1.01611 1.03085 1.02849 -2.14739 -2.36137 0.74595 3.12821 -0.00174 0.22840 -2.90154 0.00731 3.11829 -2.10008 1.01090 2.11340 -1.05880 -0.00450 3.13691 2.09244 -1.04934 -2.09673 1.04467 -0.00751 3.11674 -3.12114 0.00310 -0.06351 3.12338 3.04461 -0.05168 0.00446 -3.13604 -3.11632 0.02637 -3.11982 0.03171 -0.00075 -3.13241 0.00026 3.14092 -3.14116 -0.00050 -3.14140 -0.00007 -0.00001 3.14132 3.14072 0.00071 0.00033 -3.13968 0.07528 -3.03293 -3.11244 0.06254 -0.01427 3.13200 3.11751 -0.01941 -3.14140 0.00072 0.00045 -3.14062 0.00035 -3.14070 3.14039 -0.00067 0.00968 -3.13647 3.11881 -0.02734 3.14122 -0.00091 -0.00090 3.14016 3.13834 -1.05619 1.05018 1.06848 -3.12606 -1.01969 -1.07230 1.01635 3.12272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.002866 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 19 20 22 22 22 23 23 23 13 14 18 19 21 22 21 17 21 29 9 11 24 25 10 13 12 14 12 15 16 17 18 19 26 20 27 18 20 28 23 30 31 32 33 34 1.8106 1.8125 1.8118 1.8235 1.4019 1.4925 1.2503 1.4141 1.398 1.0228 1.5158 1.5185 1.107 1.107 1.431 1.3966 1.4783 1.4119 1.4307 1.4042 1.4151 1.4223 1.4119 1.4107 1.0939 1.4132 1.0915 1.426 1.4105 1.0935 1.525 1.1048 1.1051 1.1052 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 17 17 21 9 9 9 11 11 24 8 8 10 9 9 12 8 8 12 10 10 11 1 1 9 2 2 10 11 11 19 12 12 20 7 7 13 3 3 14 4 4 15 16 16 19 5 5 6 5 5 5 23 23 30 22 22 22 32 32 33 5 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 22 21 29 29 11 24 25 24 25 25 10 13 13 12 14 14 12 15 15 11 16 16 9 17 17 10 18 18 19 26 26 20 27 27 13 18 18 14 17 17 15 20 20 19 28 28 6 7 7 23 30 31 30 31 31 32 33 34 33 34 34 115.0938 123.9106 118.7754 115.9138 102.6748 111.6405 111.3843 112.5107 112.5376 106.2362 110.4638 128.5034 121.0097 108.2852 118.676 133.0288 110.5762 128.1515 121.2723 107.998 132.0941 119.9079 118.504 120.3232 121.1204 120.7389 119.5096 119.749 117.5418 121.7245 120.7337 119.2473 121.2357 119.5169 122.6741 120.0222 117.2763 120.2439 117.6902 122.0653 118.7459 118.7298 122.5243 119.5064 120.4741 120.0195 125.4395 107.5832 126.9735 106.6295 108.2856 108.4298 112.5458 112.5117 108.2803 109.6618 110.9988 110.9255 108.3346 108.3526 108.4872 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 22 22 21 21 21 21 21 29 29 17 17 29 29 11 11 24 24 25 25 9 9 24 24 25 25 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 15 15 8 8 12 12 10 10 11 11 1 1 9 9 2 2 10 10 11 11 26 26 12 12 27 27 7 7 13 13 4 4 15 15 5 5 5 30 30 30 31 31 5 5 5 5 5 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 21 21 22 22 22 17 17 17 17 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 6 7 23 30 31 13 18 13 18 5 6 5 6 10 13 10 13 10 13 12 15 12 15 12 15 12 14 12 14 1 17 1 17 11 16 11 16 2 18 2 18 10 16 10 16 19 26 19 26 20 27 20 27 7 18 7 18 3 17 3 17 4 20 4 20 19 28 19 28 3 14 3 14 16 28 16 28 32 33 34 32 33 34 32 33 1.0951 -178.2356 -179.6042 -58.2631 59.0156 58.8503 -123.1098 -135.2275 42.8125 179.3226 0.0052 13.0342 -166.2832 0.4277 178.6693 -120.3295 57.9121 121.0898 -60.6686 -0.2625 179.7256 119.8945 -60.1174 -120.1277 59.8605 -0.44 178.5633 -178.8345 0.1688 -3.6665 178.959 174.4112 -2.9632 0.2619 -179.6727 -178.5418 1.5235 -178.7398 1.829 -0.0344 -179.4657 0.0144 179.9584 -179.9747 -0.0307 -179.9884 -0.0038 -0.0014 179.9832 179.9498 0.0436 0.0215 -179.8847 4.3577 -173.733 -178.3154 3.594 -0.8233 179.4459 178.615 -1.1158 -179.9858 0.0434 0.0294 -179.9413 0.0187 -179.9508 179.9266 -0.043 0.5446 -179.718 178.6884 -1.5742 179.9765 -0.0538 -0.0527 179.917 179.8334 -60.5 60.1907 61.2434 -179.0901 -58.3994 -61.4195 58.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.9886999999998 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295927 0.000000 5.431129 3.131071 0.000000 8.499287 7.246017 9.772332 0.000000 4.408630 7.066661 4.342997 12.069445 0.000000 3.987559 6.051283 3.941228 10.729417 2.286930 0.000000 3.002041 5.128841 2.950590 9.937805 2.245286 2.343451 0.000000 3.196162 5.132245 6.010463 5.306424 7.018417 5.966480 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7.885308 6.493551 5.736034 2.424838 2.358070 1.478272 1.430673 0.000000 1.810558 4.640373 4.092852 7.832152 4.433413 3.245154 2.488799 2.623763 1.396637 2.461235 3.743960 3.687479 0.000000 4.634575 1.812500 2.802328 7.245590 5.946890 5.071966 3.764642 3.745641 2.445456 1.411890 3.747064 2.650874 2.828349 0.000000 5.850107 5.819297 7.807072 2.791038 9.498346 7.852451 7.510155 2.629118 3.750064 3.692880 1.404220 2.470709 5.098163 5.043569 0.000000 6.497838 3.359138 6.089837 4.111202 9.073487 7.729895 6.897338 3.760631 3.751422 2.644344 2.463405 1.415130 5.033980 3.390491 2.865328 0.000000 2.810930 4.139396 2.777947 8.796459 3.621271 2.944097 1.414076 3.903329 2.454967 2.869678 4.771729 4.323144 1.422299 2.482859 6.172430 5.491025 0.000000 4.114141 2.792808 1.811784 8.502547 4.604116 4.050392 2.459821 4.303693 2.799607 2.442398 4.733761 3.880939 2.432117 1.411925 6.111691 4.776743 1.425954 0.000000 7.084823 5.766010 8.228150 1.823533 10.476306 8.874144 8.398509 3.865975 4.717054 4.253893 2.407084 2.799355 6.111319 5.428576 1.410748 2.439323 7.006132 6.679104 0.000000 7.379206 4.723309 7.500736 2.790600 10.311005 8.842530 8.157932 4.324011 4.741492 3.875279 2.818965 2.440103 6.108168 4.777455 2.473743 1.413244 6.743943 6.142400 1.410491 0.000000 3.271899 6.323921 4.029582 10.880180 1.401864 1.250350 1.397985 5.679654 4.496501 5.202517 6.822866 6.595390 3.180404 4.825632 8.169460 7.808182 2.481884 3.590078 9.146821 9.012100 0.000000 5.166142 8.585480 5.901557 13.216457 1.492526 2.779956 3.638893 7.949555 6.884439 7.640109 9.177884 9.019721 5.550103 7.209355 10.486782 10.230960 4.903308 5.912119 11.517658 11.425206 2.442860 0.000000 6.382022 9.607944 6.682483 14.570142 2.419917 4.269600 4.666454 9.270488 8.163562 8.872308 10.500023 10.292183 6.795099 8.330843 11.829650 11.481365 6.040911 6.965297 12.849946 12.714822 3.718191 1.524995 0.000000 3.137666 5.917717 6.650930 5.699422 7.195632 5.832176 5.394542 1.107014 2.181907 3.182294 2.195133 3.191256 2.976961 4.426054 3.005820 4.457104 4.313227 4.863219 4.302206 4.903268 5.997935 8.185046 9.426409 0.000000 3.227930 5.941374 6.654326 5.698335 7.021657 5.187246 5.386927 1.106978 2.178678 3.184688 2.195437 3.193002 2.988530 4.439302 3.004760 4.458326 4.308870 4.868308 4.301744 4.903526 5.691564 7.813869 9.208019 1.770915 0.000000 5.976663 6.848153 8.636758 2.921931 9.894387 8.185032 8.022544 2.929363 4.303403 4.539002 2.187171 3.470745 5.545436 5.933886 1.093851 3.959062 6.757848 6.885158 2.182651 3.460836 8.576846 10.802864 12.157168 3.055869 3.053438 0.000000 7.054465 2.658897 5.699159 4.960511 9.160470 7.972483 6.981302 4.614623 4.301294 2.976608 3.461806 2.189971 5.436887 3.256091 3.956765 1.091515 5.622255 4.662695 3.426490 2.169944 7.957353 10.357289 11.549528 5.329078 5.330168 5.050427 0.000000 8.449706 5.163431 8.154652 2.908179 11.242992 9.808828 9.075460 5.416996 5.778636 4.805536 3.912227 3.436775 7.124197 5.541074 3.455532 2.181842 7.666420 6.941583 2.174503 1.093488 9.959305 12.372337 13.647284 5.980490 5.980433 4.350884 2.505584 0.000000 3.946106 5.387927 2.750588 10.824937 2.320063 3.220904 1.022836 5.888352 4.498331 4.848993 6.816000 6.315560 3.303468 4.123820 8.211658 7.388565 2.106729 2.750999 9.030215 8.695106 2.061638 3.804678 4.531498 6.105322 6.274505 8.771418 7.365000 9.564629 0.000000 4.758845 9.002879 6.555156 13.012636 2.117301 2.707809 3.967747 7.688094 6.794426 7.721167 9.011635 9.026845 5.474200 7.489245 10.259060 10.308234 5.105708 6.279432 11.377491 11.420626 2.689606 1.104808 2.199592 7.853092 7.447857 10.467406 10.548122 12.411734 4.318470 0.000000 5.606839 8.483495 5.860913 13.228562 2.119412 2.732696 3.955004 8.118818 7.032211 7.683964 9.262249 9.039144 5.787567 7.205672 10.561180 10.188753 5.089643 5.955620 11.532567 11.387408 2.697552 1.105144 2.199429 8.491621 7.916057 10.917149 10.270154 12.299809 4.208027 1.791060 0.000000 7.141377 10.564499 7.669818 15.366484 3.392028 4.910179 5.650060 10.063230 9.021588 9.774666 11.322602 11.169210 7.666746 9.277818 12.624901 12.371593 6.987689 7.934630 13.673518 13.580191 4.575527 2.163592 1.105161 10.230948 9.907645 12.907037 12.463109 14.521442 5.592783 2.546959 2.547763 0.000000 6.936191 9.384823 6.311453 14.845661 2.677019 4.700050 4.763311 9.651609 8.429508 8.977731 10.784385 10.432254 7.091213 8.273966 12.149533 11.540582 6.147087 6.877635 13.084223 12.831160 4.004780 2.179250 1.103418 9.864521 9.670496 12.564849 11.504485 13.714076 4.449639 3.114274 2.547291 1.790561 0.000000 6.269008 9.854640 6.958650 14.651822 2.673300 4.684382 4.771684 9.290485 8.230289 9.007572 10.568109 10.419638 6.835933 8.519922 11.886103 11.644197 6.158275 7.157674 12.945917 12.858707 3.997642 2.178259 1.103328 9.318778 9.289642 12.174492 11.751223 13.812575 4.551754 2.547400 3.113530 1.790692 1.790794 0.000000 0.3745362 0.0868857 0.0721889 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= 253 254 255 255 255 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 15576 NPrTT= 76757 LenC2= 11971 LenP2D= 36056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 255 255 255 255 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2659.91244076990 -2659.85285431888 0.059586451016 -2660.21123628848 -0.358381969596 -2660.02537012185 0.185866166628 -2660.32774671918 -0.302376597328 -2660.34507076966 -0.017324050486 -2660.34670516665 -0.001634396989 -2660.34694581690 -0.000240650247 -2660.34695450983 -0.000008692928 -2660.34695624484 -0.000001735010 -2660.34717656032 -0.000220315480 -2660.34717708178 -0.000000521459 -2660.34717693256 0.000000149214 -2660.34717713884 -0.000000206275 -2660.34717714465 -0.000000005808 -2660.34717714511 -0.000000000459 -2660.34717714519 -0.000000000087 -2660.34717714519 0.000000000002 -2660.34717715 18 2.652883679734e+03 -1.110254963543e+04 3.380391708001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09820784e-01 4.65380875e-01 9.09070655e-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 17 17 17 17 8 8 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 1 1 -0.015794279 0.033329713 0.003326108 0.014856189 -0.033873595 -0.003405578 -0.016520538 -0.020484645 0.000447570 0.042642970 0.012264506 -0.003761161 -0.001310669 -0.001243372 0.033363356 0.012619833 0.000380116 -0.041802705 -0.016648532 0.000168803 0.016774438 0.003009095 -0.014569741 -0.001149041 0.008006675 0.012450097 -0.000145935 0.002957050 0.005196531 0.000159436 -0.007807160 0.005271438 0.001148977 -0.005587288 0.002112160 0.000620070 0.022128442 -0.022615803 -0.003168499 -0.016234099 0.010368924 0.002253238 0.000249927 0.010196798 0.000572362 0.015777498 -0.008748377 -0.002043071 -0.014816333 0.000213597 -0.011206380 0.005066101 0.010560677 0.000460884 -0.026047332 -0.015526671 0.001866055 0.009203090 -0.003957987 -0.001179991 0.014391895 -0.002873380 0.020518111 -0.021258735 0.003145461 -0.014643649 0.002295736 -0.000690159 0.010067028 -0.001733422 0.009585418 0.002735185 -0.002273411 0.009655437 -0.001266572 0.003441442 0.005773580 -0.000081654 -0.004947743 -0.006113853 0.000131264 0.005004918 -0.001376364 -0.000609595 -0.007974183 0.000476918 0.003336129 0.002790670 0.003272053 -0.006782910 0.002064830 -0.003222944 -0.007053033 -0.004340544 0.000716644 -0.004717646 -0.002307644 -0.005797997 0.002340042 -0.000904450 0.005956016 0.002897169 0.042642970 0.012139732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2660.37439931387 -2660.37441494609 -0.000015632225 -2660.37441484113 0.000000104961 -2660.37441505636 -0.000000215230 -2660.37441507566 -0.000000019302 -2660.37441508494 -0.000000009281 -2660.37441508512 -0.000000000173 -2660.37441508523 -0.000000000109 -2660.37441508528 -0.000000000053 -2660.37441509 9 2.651283359265e+03 -1.101834840902e+04 3.339264276356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 -100.731958 -100.727913 -100.721700 -100.710664 -18.807005 -18.756753 -14.055257 -10.057114 -9.999541 -9.997392 -9.994957 -9.991292 -9.979538 -9.960750 -9.956065 -9.951680 -9.941364 -9.940874 -9.934784 -9.932549 -9.931001 -9.929744 -9.899308 -9.210816 -9.206885 -9.200577 -9.189680 -7.036960 -7.032961 -7.026651 -7.022760 -7.022152 -7.018837 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562.095230 2.651283359265D+03 PT13850.900S 2017-04-21T20:19:47.000+02:00 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 Cl Cl Cl Cl O O 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 H H 0.072830 0.055849 0.071161 0.001125 -0.272026 -0.233341 -0.487014 -0.693118 0.468832 0.515951 0.307533 0.170586 -0.798297 -0.533994 -0.397755 -0.351977 0.807435 -0.457808 -0.183498 -0.224007 0.257172 -0.213811 -0.683992 0.267715 0.272370 0.272613 0.275575 0.256017 0.334737 0.224790 0.225830 0.216111 0.228584 0.227818 0.00000 -18.75675 -14.05526 -10.05711 -9.99954 -9.99739 -9.99496 -9.99129 -9.97954 -9.96075 -9.95607 -9.95168 -9.94136 -9.94087 -9.93478 -9.93255 -9.93100 -9.92974 -9.89931 -9.21082 -9.20689 -9.20058 -9.18968 -7.03696 -7.03296 -7.02665 -7.02276 -7.02215 -7.01884 -7.01827 -7.01543 -7.01251 -7.01200 -7.00177 -7.00132 -1.01699 -0.93660 -0.89446 -0.85318 -0.83000 -0.81771 -0.80020 -0.79123 -0.76264 -0.74017 -0.71546 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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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22400 0.97509 1.00915 1.09455 0.92326 1.80059 1.78435 1.80228 0.22706 0.22874 0.22749 0.90041 0.68923 0.91576 0.87464 0.61118 0.95361 0.74384 1.22400 0.97504 1.00926 1.09488 0.91874 1.79987 1.78495 1.80245 0.22715 0.22865 0.22764 0.89082 0.69737 0.91630 0.86909 0.61475 0.96552 0.74384 1.22400 0.97498 1.00958 1.09418 0.92185 1.79609 1.78882 1.80228 0.22766 0.22827 0.22766 0.84087 0.74763 0.91393 0.80306 0.67358 0.96290 0.74383 1.22402 0.97467 1.01020 1.08895 0.92733 1.78450 1.80093 1.80207 0.22871 0.22739 0.22790 0.69123 0.90084 0.90877 0.61533 0.92276 0.97289 1.13239 0.85933 0.94936 0.89271 0.97649 1.25312 1.19050 0.17767 0.45587 0.41237 1.13253 0.85916 0.97644 0.85157 1.27055 1.06935 1.04162 0.41794 0.35965 0.26180 1.15905 0.83122 0.81531 0.73735 0.94659 1.13801 1.05701 0.12176 0.40127 0.28199 1.17419 0.81413 0.72127 0.68902 0.85341 0.91376 0.94209 0.19158 0.14660 0.25663 1.17434 0.81371 0.75271 0.38077 0.91310 0.89877 0.78664 -0.20516 -0.15401 0.19956 1.17432 0.81370 0.75074 0.45698 0.91235 0.90174 0.80186 -0.05192 -0.40618 0.19808 1.17438 0.81374 0.75437 0.43194 0.91364 0.90530 0.76498 -0.08275 -0.17449 0.20429 1.17433 0.81376 0.75211 0.45461 0.89633 0.91931 0.79749 -0.08645 -0.12614 0.22015 1.17439 0.81374 0.72680 0.85060 0.92218 0.78293 0.85543 0.29976 0.02915 0.25394 1.17438 0.81384 0.72710 0.77105 0.89952 0.79736 0.86288 0.16922 -0.04828 0.24640 1.17432 0.81399 0.74589 0.57380 0.90484 0.94576 0.78633 0.02791 0.20350 0.22341 1.17437 0.81400 0.75279 0.55394 0.90353 0.95725 0.75371 0.02091 0.19701 0.23052 1.17429 0.81403 0.75454 0.26287 0.82907 0.91013 0.85171 -0.06366 -0.54138 0.18336 1.17441 0.81384 0.73158 0.75512 0.87641 0.81010 0.86600 0.13677 0.02036 0.26159 1.17451 0.81396 0.75179 0.64544 0.77312 0.93313 0.82126 -0.03426 -0.01972 0.24693 1.17438 0.81408 0.75287 0.52546 0.93675 0.90503 0.77494 0.10998 0.00393 0.22918 1.17452 0.81431 0.80008 0.14076 0.81549 0.80706 0.84208 0.08616 0.14116 0.10504 1.17445 0.81423 0.75098 0.59931 0.77900 0.93297 0.86048 0.01857 0.16992 0.11035 1.17422 0.81436 0.72613 0.68246 0.87236 0.93260 0.91606 0.13440 0.22383 0.19619 0.50250 0.22810 0.50204 0.22538 0.51123 0.21758 0.51192 0.21687 0.51101 0.23017 0.48278 0.17835 0.51318 0.25503 0.51334 0.25709 0.50711 0.27907 0.50874 0.26134 0.50860 0.26034 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 Cl Cl Cl Cl O O 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 H H 0.014776 0.009690 0.018805 -0.052305 -0.299808 -0.240604 -0.489567 -0.702678 0.439566 0.448349 0.294597 0.184515 -0.708924 -0.413480 -0.399739 -0.358043 0.825047 -0.446187 -0.106154 -0.226591 0.273350 -0.210253 -0.672622 0.269403 0.272584 0.271196 0.271212 0.258825 0.338876 0.231794 0.229567 0.213820 0.229920 0.231064 0.00000 -8.31076863e-01 1.41957152e-01 5.41911204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1124 0.3608 1.3774 2.5475 -146.7601 -156.2471 -164.0388 -2.5300 -1.1948 1.0171 8.9219 -0.5651 -8.3568 -2.5300 -1.1948 1.0171 -351.9962 72.0509 -30.0424 -0.7978 -4.1030 -19.9567 -31.2801 14.8428 -13.0546 2.6111 -13544.4411 -2947.3075 -426.8266 -532.0179 384.2322 -69.4525 169.7877 153.9397 172.5310 -2736.8201 -2508.9863 -582.4818 53.4679 42.6503 -2.3088 0 -2660.3744151 7.427E-9 2.605E-5 6.6332014,-0.4201227,-6.2130787,-1.8809664,-0.8882725,0.7561918 C01 [X(C16H11Cl4N1O2)] -0.8310769 0.1419572 0.5419112 @ 0.000004334 -0.000041319 -0.000025168 0.000000244 0.000010080 -0.000001059 -0.000035647 -0.000023481 0.000006278 -0.000035788 -0.000015262 0.000001855 0.000029975 -0.000031967 0.000001005 0.000010216 -0.000011216 0.000039639 -0.000010130 0.000015749 0.000134767 -0.000001989 -0.000008865 -0.000030431 -0.000014796 -0.000006771 0.000008584 -0.000031385 -0.000007212 0.000001791 -0.000000065 0.000003178 0.000004381 -0.000008916 -0.000005872 0.000001933 0.000013458 0.000040351 0.000022768 0.000051016 0.000003889 -0.000005563 -0.000008787 0.000009503 -0.000001143 -0.000005434 0.000006891 0.000001178 0.000033333 -0.000092047 -0.000046481 0.000008857 0.000098638 -0.000010301 0.000044359 0.000001914 -0.000005604 -0.000004330 0.000001049 0.000001381 -0.000011187 0.000033254 -0.000060536 -0.000038736 0.000020699 0.000000916 -0.000000147 0.000007324 -0.000013495 0.000007284 -0.000010484 0.000010396 0.000005507 -0.000006319 -0.000001272 0.000003452 -0.000014389 -0.000001152 0.000001674 0.000004503 0.000002098 -0.000005116 0.000003411 -0.000000326 0.000007983 0.000007278 -0.000032585 -0.000009636 -0.000005357 -0.000003021 -0.000008717 -0.000002789 0.000007045 -0.000006396 0.000004191 0.000004506 0.000006309 0.000015632 -0.000001077 0.000009202 -0.000004186 -0.000011308 379.9886999999998 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000015955 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.9886999999998 0 1 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28745.inp" -scrdir="/scratch/" chk=000015955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015955 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 35 35 35 16 16 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 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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 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 (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| 0.000191 0.000041 0.125791 0.029138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.334350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2367.4264322661 284 644 284 99 99 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 34 34 34 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 0 379.9886999999998 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445165 0.000000 5.576979 3.217374 0.000000 8.638059 7.469663 10.041712 0.000000 4.320423 7.319520 4.610095 12.219121 0.000000 3.172251 6.621957 4.742725 10.542722 2.358245 0.000000 3.123840 5.244676 2.999574 10.176612 2.259126 2.370730 0.000000 3.231014 5.216977 6.114681 5.420106 6.978955 5.406926 5.109939 0.000000 2.764453 4.130922 4.611166 6.451502 5.789697 4.412082 3.761019 1.515786 0.000000 4.111889 2.809731 4.115772 6.074690 6.458032 5.226041 4.283329 2.421178 1.431010 0.000000 4.693315 4.767609 6.461369 4.088262 8.143888 6.578764 6.120396 1.518532 2.369313 2.353523 0.000000 5.089130 3.380882 5.451950 4.622821 7.885308 6.493552 5.736034 2.424838 2.358071 1.478272 1.430672 0.000000 1.810557 4.640373 4.092852 7.832152 4.433413 3.245155 2.488800 2.623762 1.396637 2.461235 3.743959 3.687479 0.000000 4.634574 1.812500 2.802327 7.245591 5.946890 5.071967 3.764641 3.745641 2.445457 1.411890 3.747064 2.650875 2.828349 0.000000 5.850108 5.819297 7.807072 2.791037 9.498347 7.852451 7.510155 2.629119 3.750064 3.692881 1.404220 2.470709 5.098163 5.043569 0.000000 6.497838 3.359139 6.089837 4.111202 9.073487 7.729896 6.897338 3.760630 3.751422 2.644344 2.463404 1.415130 5.033980 3.390492 2.865327 0.000000 2.810930 4.139395 2.777946 8.796458 3.621272 2.944098 1.414076 3.903328 2.454966 2.869677 4.771729 4.323144 1.422299 2.482858 6.172430 5.491025 0.000000 4.114140 2.792808 1.811784 8.502547 4.604116 4.050392 2.459820 4.303693 2.799607 2.442398 4.733761 3.880940 2.432117 1.411925 6.111691 4.776743 1.425954 0.000000 7.084823 5.766010 8.228151 1.823533 10.476306 8.874145 8.398509 3.865976 4.717054 4.253894 2.407084 2.799355 6.111319 5.428577 1.410748 2.439322 7.006132 6.679104 0.000000 7.379205 4.723309 7.500736 2.790599 10.311005 8.842531 8.157932 4.324011 4.741493 3.875279 2.818965 2.440102 6.108168 4.777455 2.473742 1.413244 6.743943 6.142400 1.410490 0.000000 3.271899 6.323921 4.029581 10.880179 1.401864 1.250350 1.397985 5.679653 4.496500 5.202516 6.822866 6.595390 3.180404 4.825631 8.169460 7.808182 2.481883 3.590077 9.146821 9.012099 0.000000 5.166142 8.585479 5.901556 13.216457 1.492526 2.779955 3.638893 7.949555 6.884439 7.640109 9.177883 9.019721 5.550103 7.209355 10.486783 10.230959 4.903308 5.912118 11.517659 11.425206 2.442861 0.000000 6.382023 9.607944 6.682483 14.570142 2.419918 4.269600 4.666455 9.270488 8.163562 8.872308 10.500023 10.292184 6.795100 8.330843 11.829651 11.481366 6.040911 6.965297 12.849947 12.714822 3.718192 1.524995 0.000000 3.137665 5.917716 6.650929 5.699422 7.195631 5.832176 5.394542 1.107014 2.181907 3.182294 2.195133 3.191256 2.976960 4.426053 3.005821 4.457104 4.313226 4.863219 4.302206 4.903268 5.997935 8.185045 9.426409 0.000000 3.227930 5.941373 6.654325 5.698335 7.021657 5.187246 5.386927 1.106978 2.178677 3.184688 2.195436 3.193001 2.988529 4.439302 3.004761 4.458325 4.308869 4.868307 4.301744 4.903526 5.691564 7.813869 9.208020 1.770916 0.000000 5.976663 6.848153 8.636758 2.921931 9.894387 8.185033 8.022545 2.929364 4.303404 4.539002 2.187171 3.470745 5.545436 5.933887 1.093851 3.959062 6.757848 6.885158 2.182651 3.460836 8.576846 10.802864 12.157169 3.055870 3.053438 0.000000 7.054465 2.658898 5.699159 4.960511 9.160470 7.972484 6.981302 4.614624 4.301294 2.976609 3.461807 2.189971 5.436887 3.256091 3.956765 1.091516 5.622255 4.662696 3.426491 2.169945 7.957353 10.357290 11.549529 5.329079 5.330168 5.050427 0.000000 8.449705 5.163431 8.154652 2.908180 11.242992 9.808829 9.075461 5.416997 5.778636 4.805536 3.912228 3.436775 7.124198 5.541074 3.455533 2.181842 7.666420 6.941584 2.174503 1.093488 9.959305 12.372337 13.647285 5.980491 5.980433 4.350885 2.505584 0.000000 3.946105 5.387926 2.750588 10.824936 2.320063 3.220905 1.022835 5.888351 4.498330 4.848992 6.816000 6.315560 3.303468 4.123819 8.211658 7.388564 2.106728 2.750998 9.030214 8.695106 2.061638 3.804678 4.531499 6.105321 6.274505 8.771418 7.365000 9.564629 0.000000 4.758845 9.002879 6.555155 13.012636 2.117301 2.707808 3.967747 7.688094 6.794426 7.721167 9.011635 9.026845 5.474200 7.489244 10.259060 10.308233 5.105708 6.279431 11.377491 11.420626 2.689607 1.104807 2.199592 7.853091 7.447856 10.467406 10.548123 12.411734 4.318470 0.000000 5.606839 8.483495 5.860912 13.228562 2.119412 2.732696 3.955004 8.118818 7.032211 7.683964 9.262249 9.039144 5.787567 7.205672 10.561181 10.188753 5.089643 5.955620 11.532568 11.387408 2.697553 1.105144 2.199430 8.491621 7.916057 10.917150 10.270155 12.299809 4.208027 1.791060 0.000000 7.141377 10.564499 7.669817 15.366484 3.392028 4.910179 5.650060 10.063229 9.021587 9.774666 11.322602 11.169211 7.666746 9.277818 12.624901 12.371593 6.987689 7.934629 13.673518 13.580191 4.575527 2.163592 1.105161 10.230947 9.907644 12.907038 12.463109 14.521442 5.592783 2.546959 2.547763 0.000000 6.936191 9.384823 6.311453 14.845661 2.677019 4.700050 4.763312 9.651609 8.429508 8.977732 10.784385 10.432255 7.091214 8.273967 12.149534 11.540583 6.147088 6.877635 13.084224 12.831160 4.004781 2.179250 1.103417 9.864521 9.670497 12.564849 11.504486 13.714076 4.449639 3.114273 2.547292 1.790561 0.000000 6.269008 9.854639 6.958649 14.651822 2.673300 4.684381 4.771684 9.290484 8.230289 9.007572 10.568109 10.419639 6.835932 8.519921 11.886103 11.644196 6.158275 7.157674 12.945917 12.858706 3.997642 2.178259 1.103328 9.318777 9.289641 12.174492 11.751223 13.812575 4.551754 2.547400 3.113531 1.790692 1.790793 0.000000 C16H11Cl4NO2 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 0 379.9886999999998 AuxInfo=1/0/N:23,22,20,16,15,8,11,19,12,9,10,13,14,18,17,21,4,1,2,3,7,6,5/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:34ClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s10s11;s1s9;s2s10;s11;s12;s7s13;s3s14s17;s4s15;s16s19;s5s6s7;s5;s22;s8;s8;s15;s16;s20;s7;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745363 0.0868857 0.0721889 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= 15576 NPrTT= 76757 LenC2= 11971 LenP2D= 36056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 255 255 255 255 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2659.97876207424 -2659.82310365060 0.155658423636 -2660.21158399492 -0.388480344323 -2659.99270809727 0.218875897655 -2660.33766808762 -0.344959990354 -2660.37160004928 -0.033931961659 -2660.37368124368 -0.002081194395 -2660.37428616017 -0.000604916497 -2660.37431360729 -0.000027447120 -2660.37432173724 -0.000008129944 -2660.37441433429 -0.000092597049 -2660.37441428298 0.000000051306 -2660.37441428489 -0.000000001911 -2660.37441484773 -0.000000562836 -2660.37441488487 -0.000000037143 -2660.37441488648 -0.000000001611 -2660.37441488692 -0.000000000437 -2660.37441488691 0.000000000005 -2660.37441488679 0.000000000116 -2660.37441489 19 2.651283263454e+03 -1.101834845223e+04 3.339264341619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769559. IVT= 264454 IEndB= 264454 NGot= 939524096 MDV= 120328958 LenX= 120328958 LenY= 120247861 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= 40470 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830515639. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 8.65D+02 2.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.50D+02 2.27D+00. 102 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.15D+00 1.46D-01. 102 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.70D-03 3.56D-03. 92 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.76D-07 4.43D-05. 27 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 7.79D-11 7.91D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.37D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.992 -7.421 240.550 10.973 3.468 106.883 645.398 -15.309 504.763 35.856 5.057 183.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3380.800S 2017-04-21T20:34:00.000+02:00 -100.73196 -100.72792 -100.72169 -100.71067 -18.80701 -18.75675 -14.05526 -10.05712 -9.99954 -9.99739 -9.99496 -9.99130 -9.97954 -9.96075 -9.95607 -9.95168 -9.94136 -9.94088 -9.93478 -9.93254 -9.93100 -9.92974 -9.89931 -9.21082 -9.20689 -9.20056 -9.18968 -7.03697 -7.03297 -7.02664 -7.02276 -7.02216 -7.01884 -7.01827 -7.01543 -7.01250 -7.01199 -7.00177 -7.00132 -1.01699 -0.93661 -0.89446 -0.85318 -0.83000 -0.81771 -0.80020 -0.79123 -0.76264 -0.74017 -0.71546 -0.70413 -0.68649 -0.66988 -0.64864 -0.61512 -0.58332 -0.56632 -0.56002 -0.54274 -0.53264 -0.51359 -0.49076 -0.48093 -0.47472 -0.44134 -0.43603 -0.43083 -0.42973 -0.42290 -0.41724 -0.40050 -0.39934 -0.39718 -0.39506 -0.38189 -0.37226 -0.36469 -0.35951 -0.35912 -0.35373 -0.34092 -0.33721 -0.32817 -0.32776 -0.32261 -0.31241 -0.30377 -0.30365 -0.28611 -0.28462 -0.28251 -0.27565 -0.27216 -0.25571 -0.24777 -0.24318 -0.23655 -0.23249 -0.21148 -0.09246 -0.07350 -0.06854 -0.05750 -0.03640 -0.03003 -0.02209 -0.01343 0.00618 0.04489 0.04842 0.07515 0.08429 0.08911 0.09138 0.10386 0.10590 0.11847 0.13467 0.14160 0.14442 0.15465 0.15667 0.16019 0.16323 0.17466 0.18246 0.18597 0.18882 0.19323 0.19780 0.20306 0.22269 0.22562 0.23215 0.23949 0.24403 0.25461 0.25864 0.26358 0.26692 0.27169 0.28429 0.28859 0.29270 0.29306 0.29703 0.30534 0.30763 0.31197 0.32430 0.32694 0.33319 0.34638 0.34852 0.35361 0.35508 0.36307 0.36920 0.37560 0.38561 0.38765 0.39079 0.39582 0.39829 0.41365 0.41648 0.42909 0.43758 0.44971 0.45717 0.45980 0.46872 0.47515 0.48577 0.49966 0.50635 0.51188 0.51527 0.52125 0.53551 0.54729 0.56118 0.56571 0.58008 0.59793 0.60443 0.61399 0.63829 0.64043 0.64519 0.65499 0.66558 0.67316 0.68819 0.69215 0.70150 0.70578 0.71733 0.73366 0.75083 0.76277 0.77989 0.78717 0.79782 0.80661 0.81994 0.83231 0.83714 0.84379 0.86162 0.86638 0.88276 0.89635 0.91137 0.92974 0.93361 0.94983 0.96006 0.98960 0.99607 1.00243 1.02760 1.03639 1.05822 1.06234 1.07237 1.08010 1.08818 1.09520 1.11697 1.13671 1.15556 1.16285 1.18643 1.21684 1.22631 1.26142 1.27162 1.29244 1.32813 1.41174 1.43936 1.47569 1.67460 1.70236 5.84064 5.85629 5.86814 5.87557 5.87638 5.88047 5.90016 5.90079 5.90307 5.90809 5.94401 5.98236 8.76028 8.81366 8.89104 8.92612 22.22622 22.37699 22.40709 22.48701 22.51011 22.53710 22.56632 22.58930 22.61342 22.62695 22.65257 22.68923 22.70387 22.71695 22.77671 22.80639 31.48981 41.50389 41.53517 217.65976 217.71809 217.80766 217.84328 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 Cl Cl Cl Cl O O 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 H H 0.014835 0.009742 0.018846 -0.052270 -0.299817 -0.240567 -0.489560 -0.702731 0.439506 0.448504 0.294767 0.184386 -0.708926 -0.413531 -0.399690 -0.358024 0.825051 -0.446356 -0.106254 -0.226553 0.273275 -0.210199 -0.672625 0.269407 0.272593 0.271171 0.271182 0.258804 0.338887 0.231781 0.229566 0.213818 0.229919 0.231064 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 Cl Cl Cl Cl O O N C C C C C C C C C C C C C C C C 0.014835 0.009742 0.018846 -0.052270 -0.299817 -0.240567 -0.150672 -0.160731 0.439506 0.448504 0.294767 0.184386 -0.708926 -0.413531 -0.128519 -0.086843 0.825051 -0.446356 -0.106254 0.032251 0.273275 0.251148 0.002175 0.00000 -8.42333206e-01 -8.95382896e-02 -5.35994399e-01 4.02991753e+02 -7.42138423e+00 2.40549903e+02 1.09727523e+01 3.46826386e+00 1.06882795e+02 -4.2091 -3.2831 -0.0016 -0.0013 0.0022 2.7455 17.4430 26.7271 44.5232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3094 26.7220 44.5197 52.1332 67.9998 81.3312 81.9766 103.4456 116.1937 123.1984 149.5537 172.4993 181.1801 205.9563 220.8966 224.8750 243.9810 248.4749 286.7151 296.8997 306.1801 318.7866 329.2343 357.5622 372.5916 393.9597 407.4775 432.5485 504.9310 524.4658 547.2105 557.3641 582.1747 612.9056 615.6933 657.3753 663.8390 694.2237 720.6521 731.0723 743.4399 765.5287 784.4300 801.2882 829.3740 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