Gaussian 09 GINC-KIMIK2069 CBGUSER 000230453 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.6363999999998 0 1 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000230453.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230453 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 35 16 16 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 10 11 10 32 33 11 34 35 7 8 10 22 9 11 23 12 13 14 15 16 24 17 25 18 26 19 27 20 28 20 29 21 30 21 31 36 1.727 1.2218 1.2219 1.3889 1.0033 1.0094 1.389 1.0035 1.0094 1.5511 1.5134 1.5338 1.1244 1.514 1.5333 1.1237 1.4049 1.4033 1.4024 1.4031 1.3962 1.0947 1.3967 1.0961 1.3972 1.0934 1.397 1.0924 1.3968 1.0899 1.3963 1.0898 1.3985 1.0891 1.3987 1.0892 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 32 11 11 34 7 7 7 8 8 10 6 6 6 9 9 11 6 6 12 7 7 14 2 2 4 3 3 5 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 1 1 16 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 33 34 35 35 8 10 22 10 22 22 9 11 23 11 23 23 12 13 13 14 15 15 4 6 6 5 7 7 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 20 29 29 21 30 30 21 31 31 16 17 17 19 36 36 123.7544 119.6899 116.5095 123.6454 119.7102 116.5016 111.0707 108.818 107.2304 110.0108 109.1025 110.5753 111.0839 109.0463 107.3169 109.5098 109.4209 110.4425 118.8471 121.3232 119.8213 121.1127 119.1204 119.7611 119.8625 123.9825 116.1494 119.9258 123.9838 116.0895 120.376 119.9177 119.6832 120.3517 120.0683 119.5794 119.9817 120.139 119.8789 119.9955 120.0471 119.9372 118.6742 120.6063 120.7189 118.7225 120.5667 120.7108 120.2187 119.7555 120.0258 120.1888 119.7645 120.0464 118.9693 118.9857 122.0445 119.8461 120.0867 120.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 32 32 33 33 34 34 35 35 8 8 8 10 10 10 22 22 22 7 7 10 10 22 22 7 7 8 8 22 22 6 6 11 11 23 23 6 6 9 9 23 23 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 6 2 6 3 7 3 7 9 11 23 9 11 23 9 11 23 12 13 12 13 12 13 2 4 2 4 2 4 14 15 14 15 14 15 3 5 3 5 3 5 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 21 30 21 30 21 31 21 31 1 17 1 17 1 16 1 16 19 36 19 36 18 36 18 36 -178.7574 2.0728 -1.317 179.5132 -176.7457 2.9211 -1.2462 178.4205 178.3754 -60.8434 58.8051 57.1289 177.9102 -62.4413 -62.5024 58.2789 177.9274 96.6839 -82.2623 -142.7723 38.2816 -21.3097 159.7442 47.6515 -133.2168 -74.2412 104.8905 165.1799 -15.6884 80.9981 -98.1281 -39.5094 141.3643 -160.6952 20.1785 -38.3463 142.002 83.394 -96.2577 -156.0398 24.3086 -179.9925 -1.7461 -1.0302 177.2162 -179.9736 -0.2367 1.0904 -179.1727 179.8907 0.1259 -0.9886 179.2466 -179.9277 1.7086 0.934 -177.4297 0.2762 179.992 -177.9743 1.7415 -0.3951 179.5898 179.8667 -0.1484 0.3465 -179.6301 -179.8881 0.1353 -0.2366 179.9924 178.1288 -1.6422 -179.8142 0.4339 0.4703 -179.2816 179.8732 -0.3749 -0.1117 179.6401 0.3533 -179.8299 -179.6702 0.1467 -0.4081 179.775 179.3622 -0.4547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11345 LenP2D= 36619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00330 0.00542 0.00570 0.00789 0.01142 0.01507 0.01537 0.01669 0.01817 0.01839 0.01844 0.02041 0.02057 0.02070 0.02089 0.02091 0.02096 0.02108 0.02108 0.02113 0.02117 0.02118 0.02120 0.02134 0.02135 0.02136 0.02136 0.03782 0.04601 0.05085 0.05284 0.05893 0.05969 0.06239 0.14494 0.15211 0.15994 0.15994 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16086 0.16652 0.17992 0.18515 0.20279 0.21784 0.22006 0.22031 0.22160 0.23432 0.23604 0.24032 0.24891 0.25000 0.25030 0.25444 0.25796 0.26403 0.28495 0.28918 0.29290 0.29879 0.31164 0.31297 0.31511 0.33260 0.34281 0.34332 0.34512 0.34596 0.34824 0.34832 0.34908 0.34924 0.35004 0.41660 0.41699 0.41752 0.42075 0.44981 0.45321 0.45498 0.45857 0.45925 0.46053 0.46076 0.46136 0.46343 0.46441 0.46989 0.47105 0.47506 0.48970 0.80303 0.94523 RFO step: Lambda=-1.57061915D-07. 1 2 3 0.00175748 0.00000149 0.00000000 0.00000070 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45408 2.39978 2.39974 2.60564 1.92393 1.92810 2.60624 1.92411 1.92800 2.96981 2.89969 2.91428 2.08892 2.90290 2.91402 2.08961 2.67914 2.68298 2.68327 2.67937 2.66957 2.06967 2.66920 2.07036 2.66926 2.07149 2.66986 2.07123 2.65909 2.06659 2.66049 2.06732 2.67306 2.07129 2.67164 2.07079 2.07095 2.13076 2.07034 2.08154 2.13043 2.07119 2.08157 1.95425 1.89594 1.86117 1.93240 1.89398 1.92494 1.95320 1.89887 1.86418 1.92804 1.89521 1.92339 2.09012 2.11851 2.07425 2.11535 2.09032 2.07723 2.12897 2.13470 2.01941 2.12921 2.13613 2.01765 2.11260 2.08674 2.08342 2.10841 2.08533 2.08912 2.10023 2.08377 2.09887 2.10450 2.08339 2.09496 2.07078 2.10830 2.10410 2.07397 2.10728 2.10193 2.10071 2.08903 2.09343 2.09735 2.08984 2.09599 2.07787 2.07897 2.12634 2.08632 2.09886 2.09801 -3.10788 0.04951 -0.00212 -3.12793 3.13099 -0.03103 -0.01198 3.10919 3.13778 -1.01004 1.06586 0.99825 3.13361 -1.07367 -1.07627 1.05909 3.13499 1.79551 -1.31941 -2.36901 0.79925 -0.25407 2.91419 0.88054 -2.27690 -1.27216 1.85359 2.91449 -0.24295 1.31132 -1.80483 -0.80731 2.35972 -2.91843 0.24860 -0.79937 2.36274 1.35114 -1.76994 -2.83779 0.32433 -3.12258 -0.01239 -0.00697 3.10321 3.12297 -0.04626 0.00781 3.12176 -3.12406 0.04417 -0.00772 -3.12268 3.12365 0.00991 0.00694 -3.10680 0.00238 3.13862 -3.10787 0.02837 -0.00404 3.13256 -3.11794 0.01866 0.00350 -3.13235 3.11823 -0.01762 -0.00192 -3.13977 3.11164 -0.02620 3.14123 0.00154 0.00498 -3.13471 -3.14040 -0.00072 0.00617 -3.13733 0.00160 -3.13964 3.13744 -0.00381 -0.00239 3.13885 3.13544 -0.00650 0.00000 -0.00008 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00009 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00006 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 -0.00010 -0.00004 -0.00003 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00006 -0.00001 0.00007 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00024 0.00001 0.00003 -0.00020 -0.00001 0.00001 -0.00002 -0.00008 -0.00006 -0.00009 -0.00006 -0.00005 -0.00008 -0.00028 -0.00028 -0.00022 -0.00021 -0.00025 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0.00004 0.00004 -0.00006 -0.00005 -0.00003 -0.00003 -0.00012 -0.00012 0.00006 -0.00008 0.00015 0.00001 -0.00013 0.00001 -0.00011 0.00003 -0.00013 -0.00020 -0.00014 0.00011 0.00004 0.00008 0.00006 0.00003 0.00009 0.00053 0.00005 -0.00004 -0.00005 -0.00007 -0.00001 -0.00007 0.00001 0.00011 0.00005 0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00004 0.00010 0.00005 0.00004 0.00002 0.00001 0.00001 0.00003 0.00010 0.00000 -0.00013 0.00012 -0.00002 -0.00010 -0.00010 -0.00020 -0.00011 0.00041 0.00018 -0.00019 -0.00017 -0.00016 -0.00012 0.00062 -0.00001 -0.00018 -0.00016 0.00022 -0.00007 0.00022 -0.00021 -0.00003 0.00010 0.00027 -0.00033 -0.00007 0.00028 -0.00018 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00005 0.00002 0.00005 -0.00007 0.00011 -0.00007 -0.00004 0.00012 0.00000 -0.00012 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00011 0.00007 -0.00018 -0.00003 0.00000 0.00003 0.00222 -0.00069 0.00122 -0.00168 -0.00108 0.00046 -0.00048 0.00105 0.00069 0.00125 0.00088 0.00039 0.00095 0.00058 0.00078 0.00134 0.00097 -0.00085 -0.00045 -0.00090 -0.00050 -0.00077 -0.00037 -0.00096 0.00196 -0.00095 0.00196 -0.00132 0.00160 0.00091 0.00149 0.00079 0.00137 0.00064 0.00122 0.00013 -0.00140 0.00022 -0.00132 0.00048 -0.00106 0.00029 0.00049 -0.00009 0.00011 -0.00030 0.00017 0.00009 0.00056 0.00033 0.00010 -0.00025 -0.00048 -0.00038 -0.00045 0.00019 0.00011 0.00002 0.00013 -0.00018 -0.00008 -0.00002 0.00007 -0.00049 -0.00040 0.00013 0.00004 0.00035 0.00027 0.00001 -0.00002 0.00008 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00015 -0.00015 0.00007 -0.00006 0.00016 0.00002 -0.00014 0.00000 -0.00011 0.00003 3.45396 2.39958 2.39961 2.60575 1.92397 1.92818 2.60630 1.92414 1.92809 2.97034 2.89974 2.91423 2.08887 2.90283 2.91401 2.08954 2.67915 2.68309 2.68333 2.67937 2.66958 2.06968 2.66914 2.07034 2.66926 2.07149 2.66988 2.07126 2.65910 2.06663 2.66058 2.06737 2.67311 2.07131 2.67165 2.07081 2.07098 2.13085 2.07034 2.08141 2.13055 2.07117 2.08147 1.95414 1.89574 1.86106 1.93280 1.89416 1.92475 1.95302 1.89872 1.86406 1.92866 1.89520 1.92321 2.08996 2.11874 2.07418 2.11558 2.09011 2.07720 2.12906 2.13496 2.01908 2.12914 2.13641 2.01747 2.11262 2.08679 2.08336 2.10840 2.08531 2.08916 2.10024 2.08372 2.09892 2.10452 2.08344 2.09489 2.07089 2.10823 2.10405 2.07409 2.10728 2.10180 2.10073 2.08903 2.09341 2.09736 2.08980 2.09602 2.07798 2.07904 2.12616 2.08629 2.09886 2.09804 -3.10565 0.04882 -0.00090 -3.12961 3.12991 -0.03058 -0.01246 3.11024 3.13847 -1.00879 1.06674 0.99863 3.13456 -1.07309 -1.07549 1.06044 3.13597 1.79466 -1.31987 -2.36991 0.79874 -0.25484 2.91382 0.87958 -2.27494 -1.27311 1.85556 2.91317 -0.24135 1.31223 -1.80335 -0.80652 2.36109 -2.91779 0.24983 -0.79924 2.36134 1.35135 -1.77126 -2.83731 0.32327 -3.12229 -0.01189 -0.00707 3.10333 3.12267 -0.04609 0.00790 3.12233 -3.12373 0.04427 -0.00797 -3.12315 3.12327 0.00946 0.00713 -3.10669 0.00240 3.13875 -3.10805 0.02829 -0.00407 3.13263 -3.11843 0.01827 0.00363 -3.13231 3.11858 -0.01736 -0.00192 -3.13979 3.11172 -0.02615 3.14128 0.00159 0.00493 -3.13476 -3.14045 -0.00076 0.00602 -3.13748 0.00167 -3.13970 3.13760 -0.00378 -0.00253 3.13885 3.13533 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.008579 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.532458e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 10 11 10 32 33 11 34 35 7 8 10 22 9 11 23 12 13 14 15 16 24 17 25 18 26 19 27 20 28 20 29 21 30 21 31 36 1.8278 1.2699 1.2699 1.3788 1.0181 1.0203 1.3792 1.0182 1.0203 1.5716 1.5344 1.5422 1.1054 1.5361 1.542 1.1058 1.4177 1.4198 1.4199 1.4179 1.4127 1.0952 1.4125 1.0956 1.4125 1.0962 1.4128 1.096 1.4071 1.0936 1.4079 1.094 1.4145 1.0961 1.4138 1.0958 1.0959 -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 = 0.0001|-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 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 10 10 32 11 11 34 7 7 7 8 8 10 6 6 6 9 9 11 6 6 12 7 7 14 2 2 4 3 3 5 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 1 1 16 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 33 34 35 35 8 10 22 10 22 22 9 11 23 11 23 23 12 13 13 14 15 15 4 6 6 5 7 7 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 20 29 29 21 30 30 21 31 31 16 17 17 19 36 36 122.0833 118.6219 119.2634 122.0644 118.6705 119.2651 111.9701 108.6295 106.6373 110.7182 108.517 110.291 111.9099 108.7975 106.8096 110.4684 108.5876 110.202 119.7551 121.3819 118.8458 121.2009 119.7667 119.0167 121.9807 122.3091 115.7037 121.9948 122.3913 115.6031 121.0432 119.5612 119.3715 120.8027 119.4804 119.698 120.3346 119.3911 120.2567 120.579 119.3694 120.0324 118.6468 120.7966 120.5559 118.8298 120.738 120.4315 120.3619 119.6926 119.9447 120.1693 119.7388 120.0915 119.0532 119.1164 121.8303 119.5372 120.2558 120.207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 32 32 33 33 34 34 35 35 8 8 8 10 10 10 22 22 22 7 7 10 10 22 22 7 7 8 8 22 22 6 6 11 11 23 23 6 6 9 9 23 23 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 2 6 2 6 3 7 3 7 9 11 23 9 11 23 9 11 23 12 13 12 13 12 13 2 4 2 4 2 4 14 15 14 15 14 15 3 5 3 5 3 5 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 21 30 21 30 21 31 21 31 1 17 1 17 1 16 1 16 19 36 19 36 18 36 18 -178.0681 2.8364 -0.1217 -179.2171 179.3925 -1.7781 -0.6862 178.1432 179.7814 -57.8712 61.0691 57.1954 179.5428 -61.5169 -61.6658 60.6816 179.6219 102.8753 -75.5968 -135.7344 45.7934 -14.5571 166.9707 50.4512 -130.4567 -72.8892 106.203 166.9881 -13.9197 75.1331 -103.4093 -46.2554 135.2022 -167.2136 14.244 -45.8008 135.3749 77.4144 -101.4099 -162.5932 18.5825 -178.9105 -0.7098 -0.3996 177.8011 178.9332 -2.6504 0.4475 178.8639 -178.9954 2.5308 -0.4423 -178.9161 178.9721 0.5675 0.3978 -178.0068 0.1364 179.8296 -178.0677 1.6255 -0.2316 179.4824 -178.6446 1.0694 0.2007 -179.4703 178.6612 -1.0097 -0.1103 -179.8954 178.2838 -1.5014 179.9793 0.0884 0.2853 -179.6056 -179.9318 -0.041 0.3533 -179.7559 0.0919 -179.8882 179.762 -0.2181 -0.1371 179.843 179.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972582 0.000000 6.626349 5.126432 0.000000 7.415019 2.260963 5.086411 0.000000 6.823664 5.193276 2.261833 6.056442 0.000000 6.016984 2.437256 2.873653 2.481816 3.689505 0.000000 6.734098 2.925769 2.436927 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5.349108 5.704695 6.297433 6.395484 7.087383 6.939205 7.795323 1.758775 0.000000 12.317705 6.262349 6.521726 6.099381 6.866197 6.224789 5.476448 7.727273 3.940534 6.034093 6.205537 8.566777 8.480112 3.446013 3.443713 9.943471 9.867776 2.182666 2.181468 10.505880 1.095902 6.101606 5.915768 8.267107 8.114247 4.352498 4.348846 10.662269 10.540993 2.513835 2.514582 6.198619 6.302248 6.916651 7.520106 0.000000 0.6167777 0.1472950 0.1340704 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11304 LenP2D= 36353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 234 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1337.10165886419 -1337.06543126401 0.036227600179 -1337.38313058141 -0.317699317398 -1337.32910594020 0.054024641207 -1337.49818498047 -0.169079040267 -1337.52016927324 -0.021984292775 -1337.52108560368 -0.000916330438 -1337.52129684984 -0.000211246154 -1337.52131280804 -0.000015958197 -1337.52142031579 -0.000107507757 -1337.52142333439 -0.000003018602 -1337.52142190781 0.000001426579 -1337.52142523586 -0.000003328044 -1337.52142535873 -0.000000122872 -1337.52142536310 -0.000000004366 -1337.52142536330 -0.000000000199 -1337.52142536329 0.000000000001 -1337.52142536333 -0.000000000034 -1337.52142536 18 1.332996587920e+03 -6.619494538527e+03 2.209053262634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08268022e+00 7.14534336e-02 1.22990330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 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 1 1 1 1 1 1 -0.045557059 -0.009465300 -0.003463190 0.006131026 -0.018207034 -0.065142248 -0.012072874 0.020278666 0.063095201 -0.001671647 -0.006740379 0.001872695 0.001790244 0.006642113 -0.001932781 0.003677579 0.007930973 0.010462139 -0.003383273 -0.007374623 -0.010008008 0.005159116 0.003650856 0.004602006 -0.005079416 -0.004107445 -0.004378849 -0.000656072 0.026373944 0.056480931 0.005898046 -0.028604727 -0.053817618 0.001925994 0.001184745 0.008815992 0.004693017 0.000197999 -0.010958898 -0.003611962 0.000318871 0.010006599 -0.000919855 -0.000860188 -0.008285871 -0.001637131 -0.001111861 0.006236027 -0.000458980 -0.000173556 -0.005965798 0.004221944 0.001231212 0.008732254 0.005449906 0.001743580 -0.008542226 0.021446157 0.004457807 0.001784142 0.010773945 0.002231862 0.000532085 -0.001390547 -0.003339525 -0.010922706 0.002036461 0.003270667 0.010228817 0.000211788 0.000860436 -0.000490495 -0.000450453 0.000506231 0.001095913 -0.000989932 -0.000973181 0.000951351 -0.001604559 -0.000923997 -0.001203120 -0.002268622 -0.000574262 0.001768133 -0.002133940 -0.000315254 -0.002224252 0.002264335 0.000304858 0.004098413 0.002512949 0.000676403 -0.003736761 -0.002150657 -0.000674809 0.014722532 0.001943042 0.004160099 -0.009773864 0.003236951 0.000166306 -0.014570316 -0.002430112 -0.003754252 0.009681535 0.005094590 0.001012768 0.000250234 0.065142248 0.014226585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1337.53843348707 -1337.53848197599 -0.000048488919 -1337.53847885917 0.000003116817 -1337.53848242756 -0.000003568381 -1337.53848249055 -0.000000062996 -1337.53848250966 -0.000000019107 -1337.53848251055 -0.000000000889 -1337.53848251062 -0.000000000075 -1337.53848251063 -0.000000000009 -1337.53848251 9 1.331881014678e+03 -6.568166101536e+03 2.184053803485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698998 -18.740475 -18.740216 -14.032124 -14.031602 -10.013480 -10.012931 -9.965577 -9.933301 -9.932282 -9.926122 -9.921062 -9.918588 -9.918509 -9.914730 -9.911972 -9.907901 -9.907418 -9.907309 -9.905584 -9.903122 -9.178026 -7.003703 -6.990118 -6.989766 -0.953932 -0.952140 -0.837003 -0.836546 -0.808058 -0.784406 -0.767156 -0.736847 -0.691225 -0.687462 -0.674791 -0.650135 -0.623787 -0.563760 -0.555651 -0.553529 -0.547745 -0.530994 -0.521530 -0.500653 -0.492153 -0.463256 -0.460016 -0.455871 -0.426289 -0.418152 -0.411803 -0.401221 -0.397926 -0.390292 -0.387618 -0.384399 -0.373358 -0.355853 -0.353871 -0.348303 -0.345702 -0.338019 -0.330792 -0.323400 -0.317397 -0.312973 -0.301064 -0.296231 -0.283242 -0.265223 -0.241668 -0.238526 -0.233965 -0.228458 -0.225950 -0.219294 -0.208020 -0.207725 -0.052575 -0.048410 -0.046169 -0.039964 -0.032423 -0.018357 -0.011273 0.043961 0.050203 0.079097 0.083862 0.092293 0.095491 0.101092 0.106000 0.123372 0.127367 0.130648 0.136979 0.145595 0.153051 0.154598 0.156825 0.158941 0.170507 0.173359 0.178521 0.188763 0.190733 0.208267 0.211072 0.224640 0.225440 0.237212 0.243036 0.254824 0.263487 0.265180 0.269324 0.282060 0.287728 0.295378 0.299977 0.307204 0.314564 0.324349 0.330881 0.334545 0.338300 0.344155 0.350384 0.356689 0.363503 0.369246 0.371092 0.374628 0.380416 0.390850 0.396677 0.404395 0.406615 0.413135 0.415674 0.420768 0.422156 0.431374 0.434857 0.444563 0.452368 0.457178 0.463638 0.465081 0.472560 0.475730 0.482574 0.494080 0.512498 0.521986 0.524934 0.532772 0.550694 0.570650 0.575604 0.582389 0.589640 0.600624 0.614842 0.617170 0.618115 0.626752 0.633569 0.634022 0.665085 0.671673 0.695262 0.697339 0.725130 0.727879 0.735757 0.744742 0.770463 0.790038 0.792565 0.798779 0.807201 0.842258 0.868355 0.882796 0.889730 0.895725 0.909603 0.913215 0.921593 0.923724 0.940996 0.946187 0.976984 0.989216 0.993669 1.005090 1.018412 1.050212 1.054112 1.072924 1.094950 1.107348 1.117985 1.129410 1.143038 1.177132 1.200416 1.207929 1.242580 1.265486 1.314450 1.325070 1.363879 1.399668 1.406118 1.477515 1.520242 1.533617 1.757057 1.775981 5.878943 5.910137 5.914541 8.807168 22.259681 22.350827 22.462792 22.517753 22.540703 22.556620 22.563264 22.569035 22.622795 22.644696 22.682393 22.695876 22.699082 22.713729 22.778363 22.782008 31.439101 31.462678 41.575038 41.589259 217.708263 137.016903 29.117252 29.117255 22.045542 22.045546 15.957416 15.957460 15.956625 15.955653 15.955632 15.954901 15.954939 15.954448 15.954780 15.954399 15.954171 15.955945 15.955403 15.956233 15.954553 15.954284 21.398068 20.479159 20.497436 20.497497 2.455747 2.492128 2.146144 2.143910 1.829752 1.540753 2.012870 1.772781 1.759300 1.615514 1.607171 1.829939 1.688708 1.447657 1.668426 1.709806 1.445299 1.526789 1.518370 1.378526 1.274106 1.287050 1.117680 1.410147 1.425316 1.491345 1.384961 1.464967 1.490247 1.337529 1.732672 1.283726 1.241365 1.659183 2.131115 1.529187 1.269767 1.739190 1.523918 1.392207 1.277374 1.407748 1.451632 1.480489 1.774780 2.372204 1.656267 1.956254 1.450885 1.411358 1.249068 1.896504 2.186516 2.092663 1.612761 1.445477 1.659971 1.464667 1.974144 1.983430 2.651403 1.235553 1.349987 1.563269 1.456038 1.434775 1.251069 1.524892 1.237177 1.363807 1.376379 1.149177 1.278030 1.347257 1.380877 1.460448 1.596027 1.414100 1.546711 1.514794 1.469102 1.563175 1.557389 1.033374 1.092739 1.337529 1.273736 1.273913 1.408389 1.337772 1.373400 1.378530 1.399645 1.364890 1.574692 1.578215 1.686103 1.528146 1.768453 1.514221 1.701223 1.602012 1.725725 1.443241 1.923370 1.804365 1.844918 2.038883 1.654585 1.742027 1.709940 2.007973 1.868049 1.873390 1.808501 2.054831 1.958213 2.152683 2.126711 2.114873 2.019895 2.169599 1.930433 2.405564 2.477417 2.104595 2.028613 2.240141 2.576792 2.435051 2.385785 2.305400 2.165800 2.168719 2.113099 2.066517 2.164603 1.949199 2.498736 2.159824 2.495056 2.894072 2.812403 2.253143 2.590147 2.575649 2.383663 1.912637 2.916553 2.599370 2.570694 2.428279 2.643763 2.510388 2.464410 2.773303 2.589555 2.802764 2.869900 2.630072 2.752148 2.951772 2.796608 2.832306 2.804269 3.110399 2.929457 2.914133 2.913828 2.893106 2.944488 2.846839 2.952618 2.955355 2.888659 3.064565 3.063716 3.060825 3.347698 2.734847 2.685419 2.958475 2.974368 2.773526 2.744934 2.632609 2.820468 2.949831 3.065879 2.872394 2.849508 2.931495 3.081969 3.171159 3.282953 3.152140 5.196165 5.275605 16.519583 16.515546 16.580699 34.857869 57.410872 57.405381 57.403607 57.401461 57.402902 57.405037 57.407147 57.408483 57.405445 57.399973 57.396848 57.381660 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1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.19058 1.17438 0.81400 0.75191 0.56809 0.91356 0.75793 0.94396 0.07055 0.22168 0.16509 1.17437 0.81401 0.75081 0.56623 0.91998 0.76057 0.93648 0.07166 0.22629 0.17265 1.17440 0.81401 0.75354 0.56082 0.91573 0.76234 0.93341 0.07592 0.23933 0.19299 1.17437 0.81408 0.75215 0.52857 0.91858 0.77864 0.92202 0.05608 0.22591 0.04781 1.17438 0.81407 0.75173 0.53219 0.91147 0.77802 0.92884 0.01578 0.22751 0.09111 1.17441 0.81412 0.75433 0.53190 0.91169 0.75996 0.93278 0.01581 0.24059 0.10347 1.17441 0.81414 0.75490 0.52772 0.91434 0.76029 0.93043 0.04769 0.23812 0.07178 1.17452 0.81398 0.75127 0.65125 0.74871 0.82231 0.95681 -0.03296 0.23859 -0.01395 1.17442 0.81417 0.75529 0.53610 0.92936 0.76153 0.91059 0.14573 0.24302 -0.02728 0.51330 0.22856 0.51323 0.23103 0.51307 0.22560 0.50899 0.20383 0.51114 0.21051 0.51450 0.23287 0.51181 0.23334 0.51176 0.23579 0.51609 0.25909 0.51608 0.25680 0.49209 0.18542 0.48752 0.17830 0.49208 0.18530 0.48752 0.17829 0.51594 0.25570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O 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 H H H H H H -0.065008 -0.285085 -0.286017 -0.608719 -0.609381 -0.423105 -0.412751 0.513357 0.493082 0.237172 0.235805 -0.417451 -0.381149 -0.393043 -0.422495 -0.218205 -0.225089 -0.239066 -0.233819 -0.110534 -0.242931 0.258140 0.255739 0.261324 0.287179 0.278349 0.252636 0.254855 0.252454 0.224815 0.227128 0.322483 0.334171 0.322618 0.334183 0.228358 0.00000 1.11276364e+00 1.52172484e-01 8.44341021e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8284 0.3868 0.2146 2.8627 -139.7359 -110.1840 -131.0265 2.8203 -1.3358 10.3131 -12.7538 16.7981 -4.0444 2.8203 -1.3358 10.3131 273.0791 14.0746 6.1643 49.6037 28.1085 10.3679 34.7668 4.8803 3.9187 4.1812 -8462.7084 -854.1809 -1059.5041 -176.6910 -177.9346 -171.1226 140.2923 -112.8575 241.0355 -1693.2115 -1387.7632 -399.1634 57.6437 -56.9946 -66.1763 0 -1337.5384825 8.344E-9 3.227E-5 -9.4821022,12.4889832,-3.006881,2.0968372,-0.9931651,7.6675251 C01 [X(C16H15Cl1N2O2)] 1.1127636 0.1521725 0.0844341 @ -0.000000663 0.000005160 -0.000001748 0.000030034 0.000007502 0.000086414 -0.000013923 -0.000027648 -0.000034583 0.000001667 -0.000016965 0.000046296 0.000004680 0.000021012 -0.000022026 -0.000081386 0.000127074 0.000057069 0.000125498 -0.000106967 -0.000041155 0.000026680 -0.000002242 -0.000008660 -0.000026791 -0.000001431 0.000002421 -0.000044253 -0.000039848 -0.000120836 -0.000018261 0.000032165 0.000035664 0.000007609 -0.000017326 0.000004208 -0.000056894 0.000012503 -0.000031447 0.000029088 -0.000002612 0.000008299 -0.000019211 0.000014828 0.000008644 0.000028742 -0.000001840 -0.000041872 0.000063628 0.000017844 0.000024299 -0.000013410 -0.000006306 -0.000008621 -0.000002853 0.000004427 0.000013008 -0.000048918 -0.000009355 0.000026195 0.000005611 -0.000006422 -0.000011508 0.000028514 0.000010917 -0.000009034 -0.000005642 -0.000004788 0.000011429 -0.000005799 0.000004037 0.000002038 0.000001049 -0.000009324 0.000010255 -0.000004966 0.000002616 -0.000006817 -0.000000205 0.000000089 -0.000007835 -0.000005372 -0.000001023 0.000010319 -0.000013808 0.000004334 -0.000007096 0.000002823 -0.000007774 0.000000558 -0.000003459 0.000002299 -0.000004503 0.000015546 -0.000000256 0.000016756 0.000008104 0.000013877 -0.000002506 -0.000007650 0.000000386 -0.000010663 -0.000010198 -0.000017547 0.000005958 0.000004388 -0.000001396 0.000001079 287.6363999999998 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230453 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14466.inp" -scrdir="/scratch/" chk=000230453-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230453 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 35 16 16 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000245 0.000059 0.096095 0.020254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.351511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.6928537369 248 576 248 79 79 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.127105 0.000000 6.828606 5.199215 0.000000 7.622649 2.317041 5.106347 0.000000 6.798911 5.151858 2.317461 6.024021 0.000000 6.180414 2.466669 2.929961 2.474676 3.658827 0.000000 6.910448 2.957820 2.467491 3.625437 2.473461 1.571555 0.000000 4.646271 3.153375 3.325237 3.434717 3.815958 1.534450 2.574625 0.000000 8.420330 3.372936 3.187991 3.737075 3.388650 2.575113 1.536149 3.937559 0.000000 6.901222 1.269911 4.399355 1.378845 4.890836 1.542168 2.529130 2.531233 2.977575 0.000000 6.692095 4.421610 1.269890 4.865079 1.379162 2.531680 1.542033 2.988191 2.528698 3.884857 0.000000 4.109101 4.519338 3.234284 4.330250 4.205831 2.554184 3.524888 1.417741 4.845037 3.726520 3.379247 0.000000 4.111414 3.077500 4.472453 4.071606 4.305323 2.576668 3.302111 1.419771 4.694598 3.010062 3.855442 2.442943 0.000000 9.170814 4.510254 3.128895 4.200391 4.014695 3.295652 2.576017 4.690803 1.419926 3.834147 3.006206 5.294543 5.707038 0.000000 9.249804 3.302878 4.551565 4.131540 4.273986 3.530176 2.555927 4.845977 1.417864 3.377866 3.721550 5.955978 5.297620 2.445333 0.000000 2.796244 5.512375 4.328863 5.507504 4.981753 3.862490 4.736628 2.463997 6.150130 4.892336 4.450756 1.412677 2.831419 6.662960 7.202663 0.000000 2.797737 4.397902 5.323512 5.303455 5.066103 3.875844 4.570999 2.462663 6.030619 4.365729 4.823967 2.827235 1.412480 6.996717 6.663847 2.460031 0.000000 10.561003 5.363887 4.456234 4.943018 5.230142 4.564322 3.872419 6.025683 2.457090 4.798972 4.359717 6.662575 6.992897 1.412511 2.821161 8.046339 8.323131 0.000000 10.630355 4.399334 5.549168 4.885383 5.433330 4.737557 3.860918 6.148196 2.458574 4.444214 4.881895 7.199957 6.664179 2.825488 1.412830 8.499162 8.046393 2.443646 0.000000 1.827823 5.438192 5.242224 5.894002 5.348972 4.352630 5.140204 2.818448 6.629841 5.124545 5.052089 2.425208 2.427968 7.383774 7.482278 1.407131 1.407870 8.762846 8.846766 0.000000 11.230457 5.324012 5.515202 5.253993 5.841273 5.166365 4.380559 6.655202 2.844635 5.061615 5.144429 7.508875 7.410605 2.452737 2.449995 8.875240 8.791017 1.414525 1.413773 9.422156 0.000000 6.607168 3.343291 2.637207 2.546798 4.047266 1.105407 2.164828 2.157275 2.788890 2.186908 2.725156 2.611469 3.454441 3.001178 3.952903 4.019168 4.614044 4.246061 4.965266 4.812567 5.090490 0.000000 6.759728 2.670374 3.336481 4.033485 2.554755 2.167402 1.105774 2.786814 2.159950 2.732031 2.185926 3.943794 3.007780 3.455837 2.614190 4.961161 4.248692 4.611350 4.021693 5.061507 4.841953 3.059236 0.000000 4.966989 5.021287 2.773878 4.424525 4.320470 2.745995 3.655483 2.177524 4.764935 4.032785 3.312906 1.095225 3.436211 4.914794 6.020284 2.170918 3.922101 6.243821 7.146918 3.417532 7.247608 2.353545 4.334517 0.000000 4.972217 2.375755 4.988832 3.931974 4.535055 2.781381 3.287186 2.178772 4.505008 2.749765 4.166436 3.435860 1.095587 5.688237 4.818190 3.926844 2.174571 6.865170 6.165099 3.422363 7.074525 3.819503 2.720205 4.342013 0.000000 8.787125 5.010360 2.428612 4.435157 3.886853 3.273205 2.777413 4.496250 2.178436 4.138940 2.746075 4.810078 5.684320 1.096187 3.437593 6.158662 6.867119 2.181098 3.921523 7.045384 3.446512 2.701362 3.817542 4.249005 5.873593 0.000000 8.924996 2.850530 5.037721 4.276017 4.376125 3.662025 2.744279 4.764143 2.176233 3.322414 4.023689 6.016925 4.915977 3.437503 1.096048 7.146426 6.240195 3.916921 2.178866 7.217617 3.442662 4.344751 2.351455 6.274882 4.256920 4.341332 0.000000 2.925254 6.541956 4.751120 6.325918 5.615020 4.738193 5.586693 3.456876 6.947212 5.833177 5.101824 2.184844 3.924976 7.302436 8.088199 1.093591 3.448299 8.674439 9.345874 2.177286 9.610706 4.704654 5.910216 2.509951 5.020413 6.667996 8.111140 0.000000 2.925327 4.825566 6.292792 6.008109 5.754746 4.759232 5.342047 3.456497 6.763877 5.040936 5.675630 3.921174 2.184366 7.838495 7.230511 3.447691 1.093979 9.127971 8.612710 2.176950 9.476778 5.587610 4.836416 5.016033 2.514500 7.799082 6.664504 4.346423 0.000000 11.218872 6.325665 4.875917 5.622046 5.926669 5.326000 4.749293 6.749955 3.447451 5.643099 5.026353 7.218974 7.827248 2.174949 3.917227 8.601811 9.121178 1.096081 3.437988 9.440304 2.179475 4.821245 5.580557 6.656539 7.791061 2.507854 5.012991 9.127150 9.981943 0.000000 11.331004 4.816667 6.574129 5.523969 6.244848 5.584155 4.730635 6.939436 3.447965 5.093669 5.817742 8.080931 7.295008 3.921284 2.175515 9.340604 8.664100 3.438848 1.095817 9.574594 2.180158 5.914040 4.698078 8.109328 6.664377 5.017323 2.505092 10.234887 9.127139 4.346637 0.000000 7.728226 3.237468 4.868038 1.018099 6.160984 2.642125 3.876047 3.587916 3.954163 2.104520 4.885389 4.178362 4.494436 4.094292 4.595235 5.402342 5.650462 4.837111 5.268216 6.012156 5.380453 2.274538 4.507289 4.039677 4.573878 4.117035 4.929053 6.085947 6.469851 5.347392 6.021272 0.000000 8.266032 2.546669 6.096331 1.020306 6.889660 3.414020 4.452701 4.294522 4.418468 2.071250 5.787372 5.243492 4.716346 4.915434 4.532759 6.338334 5.904929 5.464394 5.123640 6.599670 5.564389 3.563756 4.720583 5.398568 4.413566 5.274717 4.578521 7.175017 6.486175 6.148479 5.593651 1.758722 0.000000 6.960116 4.934971 3.237932 6.178734 1.018196 3.930754 2.639580 4.078712 3.508988 4.931011 2.104704 4.714546 4.264038 4.402333 4.077306 5.424026 5.034088 5.528429 5.275287 5.547302 5.903732 4.535701 2.291432 5.007731 4.278363 4.503617 3.954149 6.167215 5.560993 6.342088 5.948080 6.473940 6.952918 0.000000 6.971577 6.140223 2.548014 6.892558 1.020252 4.486297 3.413180 4.502159 4.249493 5.813853 2.071996 4.618219 5.027062 4.656633 5.185989 5.237652 5.603607 5.825625 6.258210 5.683156 6.537884 4.734592 3.570390 4.630688 5.378476 4.365960 5.349108 5.704695 6.297432 6.395485 7.087383 6.939205 7.795323 1.758775 0.000000 12.317706 6.262350 6.521726 6.099381 6.866197 6.224789 5.476449 7.727273 3.940534 6.034093 6.205537 8.566777 8.480111 3.446013 3.443713 9.943471 9.867776 2.182666 2.181467 10.505881 1.095902 6.101606 5.915769 8.267107 8.114248 4.352497 4.348846 10.662270 10.540993 2.513835 2.514582 6.198619 6.302248 6.916652 7.520107 0.000000 C16H15ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,18,19,14,15,12,13,16,17,9,8,20,7,6,11,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:36ClO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s12;s13;s14;s15;s1s16s17;s18s19;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6167777 0.1472950 0.1340704 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= 12880 NPrTT= 65465 LenC2= 11304 LenP2D= 36353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 233 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1337.13350045061 -1336.96009748176 0.173402968841 -1337.37839799657 -0.418300514806 -1337.37452213594 0.003875860629 -1337.47171153910 -0.097189403160 -1337.53648751934 -0.064775980240 -1337.53770206062 -0.001214541282 -1337.53815449003 -0.000452429408 -1337.53820786867 -0.000053378643 -1337.53821333579 -0.000005467116 -1337.53842731664 -0.000213980854 -1337.53842958269 -0.000002266041 -1337.53842729594 0.000002286742 -1337.53843046067 -0.000003164730 -1337.53843057848 -0.000000117807 -1337.53843058154 -0.000000003056 -1337.53843058168 -0.000000000148 -1337.53843058171 -0.000000000025 -1337.53843058170 0.000000000005 -1337.53843058 19 1.331881327388e+03 -6.568166690483e+03 2.184054078777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.54D+02 8.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 8.37D+01 1.91D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.59D-01 1.25D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.71D-04 3.76D-03. 85 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.74D-07 3.05D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.60D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.81D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.827 21.558 144.217 11.080 -24.093 165.632 444.585 47.274 247.062 26.518 -97.008 390.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4835.200S Thu Jan 4 10:30:29 2018 -100.69899 -18.74049 -18.74022 -14.03212 -14.03161 -10.01348 -10.01293 -9.96557 -9.93331 -9.93229 -9.92610 -9.92105 -9.91858 -9.91850 -9.91471 -9.91196 -9.90790 -9.90742 -9.90731 -9.90558 -9.90313 -9.17802 -7.00370 -6.99011 -6.98976 -0.95394 -0.95215 -0.83700 -0.83655 -0.80805 -0.78440 -0.76715 -0.73685 -0.69122 -0.68746 -0.67479 -0.65013 -0.62379 -0.56375 -0.55565 -0.55353 -0.54775 -0.53099 -0.52153 -0.50065 -0.49215 -0.46326 -0.46001 -0.45587 -0.42629 -0.41815 -0.41180 -0.40122 -0.39792 -0.39029 -0.38762 -0.38439 -0.37336 -0.35585 -0.35387 -0.34831 -0.34569 -0.33802 -0.33080 -0.32340 -0.31739 -0.31297 -0.30106 -0.29623 -0.28323 -0.26522 -0.24167 -0.23853 -0.23397 -0.22845 -0.22595 -0.21929 -0.20802 -0.20773 -0.05257 -0.04840 -0.04617 -0.03995 -0.03243 -0.01836 -0.01126 0.04397 0.05020 0.07910 0.08387 0.09229 0.09550 0.10110 0.10600 0.12337 0.12736 0.13064 0.13698 0.14560 0.15305 0.15460 0.15683 0.15895 0.17053 0.17339 0.17853 0.18880 0.19074 0.20825 0.21108 0.22464 0.22546 0.23726 0.24305 0.25486 0.26353 0.26525 0.26940 0.28208 0.28778 0.29539 0.29998 0.30721 0.31459 0.32438 0.33091 0.33456 0.33835 0.34413 0.35040 0.35672 0.36353 0.36925 0.37113 0.37469 0.38047 0.39087 0.39671 0.40440 0.40668 0.41315 0.41567 0.42077 0.42219 0.43141 0.43485 0.44458 0.45239 0.45718 0.46364 0.46509 0.47254 0.47574 0.48259 0.49410 0.51250 0.52197 0.52490 0.53276 0.55070 0.57066 0.57560 0.58244 0.58964 0.60067 0.61482 0.61719 0.61811 0.62677 0.63359 0.63403 0.66507 0.67171 0.69526 0.69735 0.72514 0.72788 0.73576 0.74475 0.77048 0.79004 0.79256 0.79877 0.80721 0.84229 0.86838 0.88281 0.88974 0.89573 0.90962 0.91321 0.92159 0.92373 0.94101 0.94619 0.97700 0.98923 0.99368 1.00508 1.01843 1.05020 1.05409 1.07293 1.09496 1.10732 1.11798 1.12941 1.14309 1.17713 1.20040 1.20792 1.24258 1.26548 1.31447 1.32506 1.36390 1.39972 1.40615 1.47752 1.52023 1.53364 1.75707 1.77599 5.87895 5.91014 5.91454 8.80716 22.25969 22.35083 22.46279 22.51776 22.54071 22.55662 22.56327 22.56904 22.62280 22.64470 22.68240 22.69587 22.69909 22.71373 22.77838 22.78201 31.43910 31.46268 41.57503 41.58925 217.70827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O 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 H H H H H H -0.065014 -0.285111 -0.286073 -0.608829 -0.609465 -0.423473 -0.413155 0.513792 0.493318 0.237486 0.236097 -0.417530 -0.381213 -0.393013 -0.422667 -0.218288 -0.225115 -0.239005 -0.233852 -0.110490 -0.242945 0.258192 0.255822 0.261254 0.287195 0.278341 0.252640 0.254852 0.252451 0.224796 0.227132 0.322486 0.334180 0.322640 0.334195 0.228368 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 Cl O O N N C C C C C C C C C C C C C C C C -0.065014 -0.285111 -0.286073 0.047837 0.047369 -0.165280 -0.157334 0.513792 0.493318 0.237486 0.236097 -0.156275 -0.094018 -0.114672 -0.170027 0.036563 0.027336 -0.014209 -0.006719 -0.110490 -0.014577 0.00000 1.12288758e+00 3.48044384e-02 8.34615983e-02 2.77827250e+02 2.15583679e+01 1.44216723e+02 1.10797107e+01 -2.40931212e+01 1.65632366e+02 -10.2260 -2.9717 0.0009 0.0014 0.0021 12.5722 26.7258 34.0194 40.4431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5248 33.9602 40.3107 41.6552 51.0403 56.0996 84.0872 115.1311 132.1496 146.5617 168.3930 187.8513 230.7092 258.5078 293.9111 323.8147 331.9610 347.8516 384.5202 405.4776 411.0950 463.8757 487.5296 507.6294 512.5404 532.7720 549.3669 576.9237 604.7319 608.6270 618.2137 625.1762 636.2304 665.0455 706.3861 713.4477 715.8994 729.3730 765.7726 816.9247 833.5450 842.1693 859.3361 864.4057 881.9197 926.4034 939.8281 955.2083 982.2745 982.7110 992.1116 999.5373 1001.2299 1029.1888 1042.0803 1057.1089 1066.0987 1072.6768 1084.7474 1110.1745 1172.5220 1187.6349 1189.8287 1193.8408 1194.0725 1208.9968 1239.8656 1249.8911 1296.9942 1308.5502 1337.8560 1359.6625 1365.9640 1380.2868 1383.5540 1404.9254 1443.1815 1474.8173 1481.1313 1582.8536 1587.4669 1590.9735 1593.3284 1597.2956 1610.5087 1633.9250 1639.2845 3017.6268 3031.9020 3121.7084 3128.5736 3139.4459 3140.6332 3145.5105 3148.1343 3163.0151 3167.7072 3173.2579 3516.3704 3516.6275 3671.9505 3671.9876 6.3447 6.5587 4.1844 4.0275 4.2079 4.9019 7.8986 6.4632 8.1773 7.3407 6.5391 7.1320 5.3414 6.9822 5.6443 5.4286 5.2766 4.3670 6.3977 2.8582 2.9331 3.3374 2.8458 1.3148 1.4553 1.6929 3.1707 1.8089 3.8244 3.0107 4.7923 1.9740 4.8496 2.8385 2.0752 3.2742 4.1172 4.8377 1.9212 2.1536 1.7390 1.7004 1.3001 3.3687 3.4064 1.7997 2.1803 1.4251 1.4872 1.4614 3.8217 1.3564 3.9990 2.2261 4.6573 1.7897 2.0363 2.6105 1.6839 1.3964 1.0653 2.2569 1.1548 1.5110 1.5524 1.2731 1.5298 1.8335 1.3926 1.3973 1.3096 3.6418 2.9861 5.8375 6.1346 2.3706 2.1693 2.3538 2.2151 5.0912 2.7942 2.4627 2.2895 4.2610 5.6588 2.3831 2.6753 1.0831 1.0859 1.0847 1.0878 1.0925 1.0900 1.0895 1.0965 1.1016 1.0955 1.0965 1.0451 1.0451 1.1042 1.1042 0.0026 0.0045 0.0040 0.0041 0.0065 0.0091 0.0329 0.0505 0.0841 0.0929 0.1092 0.1483 0.1675 0.2749 0.2873 0.3354 0.3426 0.3113 0.5573 0.2769 0.2921 0.4231 0.3985 0.1996 0.2252 0.2831 0.5638 0.3547 0.8240 0.6571 1.0791 0.4546 1.1566 0.7397 0.6101 0.9819 1.2432 1.5163 0.6638 0.8468 0.7119 0.7105 0.5657 1.4830 1.5610 0.9100 1.1346 0.7661 0.8454 0.8315 2.2163 0.7984 2.3619 1.3893 2.9798 1.1783 1.3636 1.7698 1.1674 1.0140 0.8629 1.8756 0.9632 1.2688 1.3041 1.0964 1.3856 1.6876 1.3803 1.4097 1.3811 3.9667 3.2828 6.5526 6.9188 2.7569 2.6620 3.0165 2.8630 7.5154 4.1487 3.6727 3.4245 6.4052 8.6477 3.7486 4.2358 5.8110 5.8812 6.2278 6.2731 6.3441 6.3344 6.3513 6.4025 6.4933 6.4765 6.5051 7.6136 7.6145 8.7720 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