Gaussian 09 GINC-KIMIK2026 CBGUSER 000247311 EM64L-G09RevD.01 26-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 303.6803999999998 0 1 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14238.inp" -scrdir="/scratch/" chk=000247311.chk nprocshared=4 mem=7GB #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 000247311 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 23 21 14 23 22 5 6 7 9 10 8 22 11 14 12 13 15 24 16 25 20 26 18 27 19 28 29 17 30 17 31 32 21 33 21 34 23 35 36 1.7244 1.3551 1.3588 1.1563 1.4833 1.3543 1.4766 1.404 1.4034 1.4818 1.4354 1.4043 1.4128 1.4051 1.4046 1.3969 1.0897 1.3974 1.0896 1.3959 1.0914 1.3962 1.091 1.3965 1.0903 1.0979 1.399 1.0895 1.3986 1.0897 1.0892 1.3975 1.0905 1.3972 1.0903 1.405 1.0879 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 9 4 4 8 4 4 11 6 6 12 5 5 15 5 5 16 7 7 20 8 8 18 8 8 19 2 2 7 9 9 17 10 10 17 15 15 16 12 12 21 13 13 21 11 11 23 1 1 18 2 2 20 2 4 4 4 5 5 5 6 6 6 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 23 23 23 23 6 7 7 9 10 10 8 22 22 11 14 14 12 13 13 15 24 24 16 25 25 20 26 26 18 27 27 19 28 28 7 29 29 17 30 30 17 31 31 16 32 32 21 33 33 21 34 34 23 35 35 18 19 19 20 36 36 118.2979 122.3659 114.9933 122.6396 119.6004 120.4151 119.9822 124.4011 121.5355 114.0634 120.5678 121.1213 118.2998 119.7972 120.0392 120.1596 119.8397 120.0327 120.127 119.8307 120.1883 119.9799 119.3468 120.1452 120.5079 120.1181 120.0772 119.8046 120.1187 119.9854 119.8959 122.6366 116.2379 121.1254 120.1735 119.8395 119.987 120.1837 119.7917 120.0233 119.9888 120.0042 120.0067 118.7739 120.6309 120.5951 118.7762 120.6411 120.5827 118.8099 120.7218 120.4678 118.9719 118.9756 122.0524 122.6053 115.9608 121.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 22 22 6 6 10 10 -1 -2 180.9576 estimate D2E/DX2|estimate D2E/DX2 179.6201 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 23 23 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 22 22 4 4 14 14 4 4 11 11 6 6 13 13 6 6 12 12 5 5 24 24 5 5 25 25 7 7 26 26 8 8 27 27 8 8 28 28 9 9 30 30 10 10 31 31 12 12 33 33 13 13 34 34 11 11 35 35 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 14 14 23 23 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 7 29 20 36 9 10 9 10 8 22 8 22 11 14 11 14 15 24 15 24 16 25 16 25 12 13 12 13 20 26 20 26 2 29 2 29 18 27 18 27 19 28 19 28 17 30 17 30 17 31 17 31 23 35 23 35 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 1 19 1 19 1 18 1 18 2 36 2 36 0.3605 -179.6286 -0.4115 179.7039 -121.3922 59.1684 58.2287 -121.2106 -178.5051 1.4856 1.9029 -178.1064 52.3254 -126.4414 -128.0548 53.1784 -179.8618 0.4155 -0.42 179.8573 179.5935 -0.7767 0.1563 179.7861 -121.2558 59.4732 58.7529 -120.5181 -179.408 0.4894 -0.607 179.2904 178.9396 -1.0718 0.1456 -179.8659 -179.6808 0.1886 -0.4107 179.4587 179.5479 -0.4917 0.2796 -179.76 0.3987 -179.5245 -179.8787 0.1981 0.1297 179.7123 -179.5009 0.0817 0.5626 -179.6903 -179.3344 0.4127 0.2734 -179.8411 -179.5964 0.2891 -0.0161 179.9326 -179.9765 -0.0278 -0.1136 -179.9272 179.8095 -0.0042 -0.1519 179.6617 -179.7335 0.0801 179.9069 -0.0078 0.0213 -179.8934 179.9643 -0.1211 0.0156 179.9302 -0.049 179.8293 -179.7967 0.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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= 14196 NPrTT= 72911 LenC2= 12359 LenP2D= 39806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00569 0.01091 0.01190 0.01683 0.01714 0.01743 0.01911 0.01982 0.02029 0.02038 0.02050 0.02064 0.02078 0.02081 0.02084 0.02087 0.02091 0.02096 0.02105 0.02107 0.02111 0.02112 0.02114 0.02118 0.02122 0.02128 0.02130 0.02132 0.02206 0.02240 0.02778 0.03677 0.07804 0.08534 0.14918 0.15924 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16019 0.16045 0.16099 0.16840 0.21937 0.22000 0.22002 0.22008 0.22524 0.22703 0.23337 0.23599 0.24261 0.24669 0.24985 0.25000 0.25011 0.25021 0.28335 0.31071 0.33464 0.33923 0.34044 0.34169 0.34661 0.34683 0.34709 0.34768 0.34796 0.34844 0.34860 0.34884 0.34910 0.34957 0.35073 0.35526 0.39547 0.40488 0.41323 0.41529 0.41674 0.41748 0.42806 0.43285 0.44398 0.44967 0.45256 0.45460 0.45562 0.45713 0.45922 0.46102 0.46312 0.48847 0.51534 0.53059 0.55936 1.14621 RFO step: Lambda=-7.16601915D-08. 1 2 0.00108308 0.00000053 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.44108 2.57111 2.58434 2.26424 2.81829 2.63694 2.81880 2.69227 2.69022 2.82869 2.72677 2.68570 2.69515 2.68708 2.68841 2.66405 2.07017 2.66386 2.06926 2.66607 2.06960 2.66485 2.07004 2.66215 2.06714 2.07045 2.67381 2.07003 2.67274 2.06961 2.07021 2.66083 2.06650 2.66312 2.06662 2.67200 2.06796 2.07060 2.05242 2.12814 2.03403 2.12022 2.10123 2.11480 2.06699 2.19460 2.09850 1.99008 2.12432 2.11291 2.04393 2.10044 2.11551 2.06578 2.10747 2.08601 2.08947 2.10721 2.08910 2.08666 2.08589 2.09215 2.10511 2.11528 2.09076 2.07715 2.11349 2.09281 2.07669 2.16429 2.02377 2.09505 2.09813 2.08954 2.09551 2.09923 2.08748 2.09647 2.08712 2.09811 2.09794 2.07336 2.10591 2.10391 2.07556 2.10565 2.10193 2.07320 2.11205 2.09793 2.08162 2.07900 2.12248 2.14568 2.02244 2.11504 3.22584 3.14200 -0.00580 3.12202 -0.02582 3.12328 -2.43403 0.72778 0.66539 -2.45598 -2.91675 0.22687 0.26908 -2.87049 0.79345 -2.27789 -2.39011 0.82174 3.13776 0.01981 -0.02351 -3.14146 3.13560 0.01688 0.01385 -3.10488 -2.53590 0.66462 0.60378 -2.47888 -3.11484 0.03615 -0.04086 3.11014 3.11332 -0.01397 0.03886 -3.08842 -3.11482 0.02787 -0.03050 3.11219 3.10926 -0.01110 0.02546 -3.09490 0.01694 -3.12168 3.13484 -0.00378 0.00242 -3.13637 3.12118 -0.01761 0.01271 -3.12744 -3.13835 0.00467 0.01415 -3.13155 -3.12853 0.00895 -0.00427 -3.13585 3.11628 -0.01530 -0.00025 3.13707 3.13836 -0.00750 -0.00938 3.13649 3.12940 -0.00792 3.13606 0.00806 -0.00143 -3.12943 -3.14096 -0.01294 -0.00936 3.11866 0.02235 -3.12714 -3.12067 0.01303 -0.00001 0.00000 0.00001 -0.00009 0.00004 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00007 0.00000 0.00003 -0.00003 -0.00004 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00014 0.00000 -0.00002 -0.00007 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00011 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00007 -0.00006 0.00004 0.00001 -0.00004 -0.00008 0.00022 -0.00013 -0.00004 0.00007 -0.00002 0.00006 -0.00013 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00010 -0.00002 -0.00001 0.00004 -0.00016 0.00028 -0.00003 -0.00001 0.00004 -0.00001 0.00053 0.00059 0.00051 0.00057 -0.00005 0.00016 -0.00003 0.00018 -0.00003 -0.00020 -0.00005 -0.00022 0.00000 0.00005 -0.00005 -0.00001 0.00003 0.00011 0.00009 0.00016 0.00065 0.00059 0.00045 0.00039 -0.00010 -0.00008 0.00007 0.00009 0.00014 0.00011 -0.00002 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-0.00040 -0.00001 -0.00005 0.00032 0.00029 -0.00001 0.00031 -0.00034 -0.00002 -0.00006 -0.00010 0.00015 0.00011 0.00010 0.00010 -0.00012 -0.00011 0.00001 0.00006 -0.00012 -0.00007 -0.00001 -0.00002 -0.00006 -0.00008 -0.00010 0.00003 -0.00007 0.00007 -0.00010 -0.00002 -0.00006 0.00002 0.00003 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00001 0.00000 -0.00006 -0.00004 0.00002 -0.00005 0.00001 -0.00013 0.00011 -0.00026 -0.00003 3.44096 2.57109 2.58435 2.26416 2.81834 2.63691 2.81881 2.69233 2.69024 2.82871 2.72679 2.68571 2.69514 2.68713 2.68843 2.66406 2.07015 2.66386 2.06924 2.66605 2.06959 2.66485 2.07003 2.66218 2.06714 2.07046 2.67381 2.07003 2.67274 2.06961 2.07020 2.66087 2.06648 2.66313 2.06660 2.67199 2.06796 2.07059 2.05243 2.12822 2.03411 2.12008 2.10124 2.11484 2.06693 2.19453 2.09856 1.99009 2.12430 2.11293 2.04395 2.10047 2.11551 2.06577 2.10749 2.08604 2.08941 2.10724 2.08914 2.08658 2.08588 2.09219 2.10507 2.11528 2.09076 2.07715 2.11351 2.09281 2.07667 2.16428 2.02371 2.09511 2.09814 2.08954 2.09550 2.09924 2.08750 2.09645 2.08711 2.09813 2.09794 2.07337 2.10589 2.10392 2.07556 2.10564 2.10195 2.07320 2.11205 2.09793 2.08162 2.07900 2.12248 2.14568 2.02240 2.11508 3.22554 3.14219 -0.00568 3.12183 -0.02570 3.12317 -2.43292 0.72881 0.66693 -2.45452 -2.91635 0.22703 0.26902 -2.87079 0.79398 -2.27770 -2.38914 0.82236 3.13766 0.01984 -0.02353 -3.14135 3.13570 0.01704 0.01386 -3.10480 -2.53631 0.66399 0.60359 -2.47929 -3.11486 0.03611 -0.04053 3.11043 3.11331 -0.01366 0.03852 -3.08844 -3.11488 0.02777 -0.03035 3.11230 3.10936 -0.01100 0.02535 -3.09501 0.01694 -3.12163 3.13472 -0.00385 0.00241 -3.13640 3.12111 -0.01769 0.01261 -3.12741 -3.13842 0.00474 0.01405 -3.13157 -3.12859 0.00897 -0.00424 -3.13581 3.11631 -0.01526 -0.00024 3.13709 3.13832 -0.00754 -0.00938 3.13648 3.12941 -0.00792 3.13613 0.00808 -0.00143 -3.12949 -3.14100 -0.01292 -0.00941 3.11867 0.02222 -3.12703 -3.12093 0.01301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.004306 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192001e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 23 21 14 23 22 5 6 7 9 10 8 22 11 14 12 13 15 24 16 25 20 26 18 27 19 28 29 17 30 17 31 32 21 33 21 34 23 35 36 1.8209 1.3606 1.3676 1.1982 1.4914 1.3954 1.4916 1.4247 1.4236 1.4969 1.4429 1.4212 1.4262 1.4219 1.4226 1.4098 1.0955 1.4097 1.095 1.4108 1.0952 1.4102 1.0954 1.4087 1.0939 1.0956 1.4149 1.0954 1.4144 1.0952 1.0955 1.4081 1.0935 1.4093 1.0936 1.414 1.0943 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 5 6 4 4 9 4 4 8 4 4 11 6 6 12 5 5 15 5 5 16 7 7 20 8 8 18 8 8 19 2 2 7 9 9 17 10 10 17 15 15 16 12 12 21 13 13 21 11 11 23 1 1 18 2 2 20 2 4 4 4 5 5 5 6 6 6 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 23 23 23 23 6 7 7 9 10 10 8 22 22 11 14 14 12 13 13 15 24 24 16 25 25 20 26 26 18 27 27 19 28 28 7 29 29 17 30 30 17 31 31 16 32 32 21 33 33 21 34 34 23 35 35 18 19 19 20 36 36 117.5952 121.9336 116.5414 121.4796 120.3914 121.1692 118.4296 125.7412 120.2353 114.0234 121.7144 121.0611 117.1087 120.3465 121.2097 118.3604 120.7493 119.5194 119.7175 120.7341 119.6965 119.5566 119.5125 119.8714 120.6139 121.1967 119.7915 119.0118 121.0943 119.9092 118.9855 124.0045 115.9533 120.0375 120.2143 119.7217 120.0638 120.2768 119.604 120.119 119.5832 120.213 120.2034 118.7949 120.6596 120.5451 118.921 120.6449 120.4316 118.7857 121.0118 120.2025 119.2682 119.118 121.6093 122.9385 115.8771 121.1829 -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 = 0.0001|-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 A59 3 22 6 10 -1 184.8272 -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 23 23 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 22 22 4 4 14 14 4 4 11 11 6 6 13 13 6 6 12 12 5 5 24 24 5 5 25 25 7 7 26 26 8 8 27 27 8 8 28 28 9 9 30 30 10 10 31 31 12 12 33 33 13 13 34 34 11 11 35 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 14 14 23 23 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 7 29 20 36 9 10 9 10 8 22 8 22 11 14 11 14 15 24 15 24 16 25 16 25 12 13 12 13 20 26 20 26 2 29 2 29 18 27 18 27 19 28 19 28 17 30 17 30 17 31 17 31 23 35 23 35 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 1 19 1 19 1 18 1 18 2 36 2 -0.3323 178.8786 -1.4792 178.9507 -139.4596 41.699 38.1241 -140.7172 -167.1176 12.9984 15.4171 -164.4669 45.4612 -130.5134 -136.9432 47.0822 179.7803 1.135 -1.347 -179.9923 179.6568 0.9669 0.7933 -177.8966 -145.2964 38.0802 34.5939 -142.0296 -178.4673 2.0715 -2.3409 178.1979 178.3801 -0.8003 2.2267 -176.9537 -178.466 1.5971 -1.7476 178.3154 178.1476 -0.6359 1.4588 -177.3247 0.9705 -178.8593 179.6132 -0.2166 0.1384 -179.7009 178.8302 -1.0092 0.7284 -179.1893 -179.8144 0.2678 0.8108 -179.4245 -179.2518 0.5129 -0.2448 -179.671 178.5497 -0.8765 -0.0141 179.7411 179.8151 -0.4297 -0.5372 179.7076 179.3014 -0.4539 179.683 0.462 -0.0819 -179.303 -179.9636 -0.7414 -0.5362 178.686 1.2803 -179.1717 -178.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6803999999998 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.363157 0.000000 7.398948 6.956230 0.000000 6.842250 3.772797 3.502908 0.000000 8.299965 4.779295 3.646419 1.483347 0.000000 5.980114 4.427996 2.591664 1.354347 2.487061 0.000000 6.660037 2.428434 4.925244 1.476585 2.496291 2.484304 0.000000 4.498360 4.248478 3.462362 2.509502 3.878272 1.481781 2.988283 0.000000 9.179130 4.899325 4.591606 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2.721612 5.148902 1.095489 3.441534 3.003737 6.162987 5.663076 3.396324 2.172249 3.918098 3.439209 7.380006 6.965465 3.859643 7.707475 4.592133 4.347363 0.000000 8.437639 6.506650 3.075707 2.757233 2.184082 2.869105 4.068422 4.089673 3.442210 1.095005 4.524433 5.085456 4.672831 5.282053 3.918445 2.170025 3.437519 6.320938 5.988048 5.931958 6.685779 2.627886 6.755670 4.351250 0.000000 8.359684 3.933564 6.140891 2.769554 2.860936 3.980309 2.183965 4.683009 3.107550 3.647063 1.095184 6.073505 4.398531 3.430766 4.037013 4.458108 4.631866 7.000900 5.598789 2.182554 6.779656 5.075401 3.432129 3.167627 4.042929 0.000000 4.958689 5.723503 2.999917 4.027251 5.094618 2.743926 4.769251 2.183954 6.113206 5.518530 6.111627 1.095417 3.439507 4.594219 7.260731 6.772601 7.553667 2.164922 3.921470 7.023366 3.415687 2.624787 6.813561 6.195334 5.129813 6.593118 0.000000 4.954736 3.916739 5.149729 2.911061 4.172835 2.763774 2.701288 2.184591 5.228536 4.732861 3.157831 3.438512 1.093882 3.189949 6.477832 6.081860 6.846501 3.922316 2.162095 3.885581 3.415149 4.032406 4.179801 5.287050 4.370371 3.503725 4.350838 0.000000 6.083988 2.087182 5.078818 2.763991 3.991784 2.916138 2.190631 2.882933 4.340555 5.231087 3.431147 3.468928 3.321608 1.095633 5.726028 6.427921 6.641621 4.268528 4.151306 3.861693 4.541953 4.042690 3.308386 3.799043 5.447412 4.351844 3.800387 3.571449 0.000000 11.719083 6.598937 6.482576 4.701406 3.452881 5.839460 5.030738 7.221553 2.172233 3.919044 4.980605 8.217351 7.802550 5.881445 1.095415 3.439428 2.180561 9.533752 9.175760 5.819269 9.940633 6.014908 6.561589 2.495911 5.013859 4.666044 8.097719 7.337172 6.255453 0.000000 10.926870 8.271492 4.724007 4.708386 3.450698 5.148062 5.865703 6.505264 3.917769 2.170692 6.017418 7.439923 7.112749 7.134012 3.439659 1.095193 2.180460 8.736032 8.453878 7.355015 9.167333 4.687861 8.349852 5.013250 2.490887 5.296229 7.311592 6.703136 7.369410 4.347876 0.000000 12.363727 8.322724 6.221704 5.437130 3.945785 6.292996 6.241777 7.762256 3.441791 3.441738 6.208237 8.742426 8.388321 7.379385 2.182237 2.181623 1.095506 10.103749 9.794884 7.323238 10.555777 6.061923 8.286339 4.343609 4.341099 5.558500 8.562280 7.907659 7.698060 2.514970 2.515048 0.000000 2.926414 6.529373 5.330650 5.921915 7.217270 4.712294 6.247802 3.459198 8.260274 7.679861 7.447200 2.181094 3.922299 5.774310 9.511800 9.015882 9.855258 1.093545 3.448345 8.062703 2.177963 4.938087 7.613418 8.215844 7.161338 8.050326 2.499153 5.015754 5.034189 10.339118 9.519142 10.896673 0.000000 2.922022 5.024713 6.773694 5.226008 6.597176 4.721659 4.857113 3.457834 7.627582 7.133540 5.300406 3.919650 2.179703 4.735731 8.926948 8.506399 9.322007 3.447374 1.093608 5.550550 2.177899 5.806620 5.389864 7.554066 6.635300 5.798351 5.014855 2.496353 4.864677 9.753690 9.056878 10.387756 4.347328 0.000000 8.795961 3.422855 8.292564 4.725566 5.128685 5.839709 3.447221 6.116914 4.993044 6.126916 2.186052 7.391705 5.493067 3.860527 5.900796 6.879166 6.788189 8.020722 6.302495 1.094320 7.523033 7.144853 2.180277 4.538803 6.539727 2.532361 8.056889 4.631235 4.954814 6.170948 7.758209 7.618073 9.047804 6.199653 0.000000 7.968569 2.092565 8.751808 5.376713 6.203518 6.204474 3.886771 6.104448 6.055691 7.460590 3.435782 7.052434 5.529191 3.306606 7.198806 8.409943 8.303077 7.430922 5.997315 2.191856 6.935571 7.586428 1.095712 5.273537 7.836690 4.356699 7.719449 5.060746 4.173743 7.390214 9.387961 9.219296 8.311437 5.929200 2.531839 0.000000 0.3906822 0.1474778 0.1151069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 252 252 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 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= 14196 NPrTT= 72911 LenC2= 12288 LenP2D= 39456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1337.88106740518 -1337.94786645090 -0.066799045720 -1338.05457603111 -0.106709580210 -1337.58728902357 0.467287007540 -1338.11344783013 -0.526158806563 -1338.15969826421 -0.046250434074 -1338.16181764594 -0.002119381732 -1338.16202899028 -0.000211344337 -1338.16205543411 -0.000026443829 -1338.16206463946 -0.000009205352 -1338.16211257313 -0.000047933668 -1338.16211273156 -0.000000158431 -1338.16211271523 0.000000016323 -1338.16211309290 -0.000000377671 -1338.16211311734 -0.000000024439 -1338.16211311941 -0.000000002063 -1338.16211311974 -0.000000000332 -1338.16211311978 -0.000000000038 -1338.16211311974 0.000000000037 -1338.16211312 19 1.333442469059e+03 -6.758436212039e+03 2.273931516083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.36491223e-01 1.31984686e+00 7.83124771e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045584558 0.001169551 -0.000354149 0.006763089 0.003163769 -0.008305573 -0.031343272 -0.085789841 -0.004430652 -0.013993940 0.013858179 0.002822607 0.009517364 -0.002630743 0.002496103 0.008538646 -0.017717486 -0.002208194 0.004074731 -0.008076779 -0.005915748 -0.005000123 0.000703225 0.001671279 0.000920421 0.006091271 -0.004696493 0.001083450 -0.005013326 0.004784089 -0.007116041 -0.000818599 0.005343807 -0.002544621 -0.004482541 -0.003647763 -0.001612712 0.003047687 0.004585717 0.003487997 0.002025710 -0.003002168 -0.004769510 0.004852972 -0.008323952 -0.004505489 -0.005576027 0.008219222 -0.011064726 -0.001073640 0.000817024 0.001080578 -0.003644898 -0.006974644 0.000446520 0.003681886 0.006719761 -0.000086130 0.007988965 0.004157621 -0.021912713 -0.000314747 0.000154429 0.025955434 0.080531127 0.001507089 0.003528917 0.005399372 -0.001624798 0.002184569 0.002107012 -0.002644883 0.002570901 -0.001461912 0.002571498 -0.001805930 -0.001120811 0.001463488 -0.001527447 -0.001416902 -0.001973048 -0.001474586 0.000648616 0.002279749 -0.001375273 0.001240318 0.001153404 -0.002250451 0.001665278 -0.003053136 -0.001814371 -0.001871009 0.002950584 -0.004335822 -0.000192404 0.000178355 0.001795415 -0.000587980 -0.001499259 0.001909250 0.000735508 0.001624975 -0.000670950 0.003432565 0.002851274 -0.000237734 -0.000553366 0.000302383 0.085789841 0.013703644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.17901710412 -1338.17905678948 -0.000039685356 -1338.17905659400 0.000000195484 -1338.17905690650 -0.000000312501 -1338.17905700014 -0.000000093641 -1338.17905701796 -0.000000017825 -1338.17905701939 -0.000000001427 -1338.17905701948 -0.000000000087 -1338.17905701946 0.000000000014 -1338.17905702 9 1.332328776103e+03 -6.703460449882e+03 2.247064980562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709927 -14.019247 -14.016400 -9.978474 -9.965129 -9.959133 -9.954445 -9.954420 -9.954147 -9.949389 -9.945530 -9.942792 -9.939463 -9.935975 -9.931803 -9.931246 -9.931191 -9.929204 -9.924943 -9.924850 -9.924118 -9.923371 -9.922316 -9.188932 -7.014679 -7.001042 -7.000554 -0.882831 -0.843951 -0.821782 -0.807821 -0.784862 -0.767385 -0.743348 -0.715165 -0.703265 -0.701982 -0.692137 -0.664852 -0.622807 -0.590722 -0.578880 -0.576017 -0.562235 -0.551332 -0.537945 -0.500423 -0.488204 -0.479616 -0.460046 -0.448474 -0.438885 -0.430599 -0.426391 -0.418324 -0.410103 -0.403053 -0.399485 -0.391094 -0.387488 -0.374350 -0.370652 -0.365219 -0.350837 -0.346362 -0.341429 -0.338219 -0.330406 -0.326144 -0.318605 -0.306787 -0.300983 -0.296629 -0.284795 -0.274872 -0.273184 -0.257719 -0.248075 -0.243933 -0.242747 -0.217608 -0.207895 -0.118349 -0.081154 -0.070222 -0.059422 -0.055893 -0.051373 -0.029404 -0.020546 -0.012545 0.043241 0.060662 0.078804 0.079909 0.085042 0.091150 0.096791 0.107117 0.115495 0.119109 0.123244 0.125637 0.127653 0.129283 0.136806 0.143265 0.146886 0.150160 0.158043 0.162485 0.184825 0.189854 0.194929 0.197912 0.202955 0.207948 0.218801 0.226944 0.228916 0.238309 0.249511 0.256408 0.262733 0.263611 0.272005 0.277547 0.285031 0.290463 0.292644 0.297712 0.299367 0.313754 0.317944 0.324362 0.328034 0.333041 0.333280 0.337683 0.343544 0.349344 0.353842 0.357697 0.363837 0.367988 0.370833 0.372748 0.375664 0.381493 0.386469 0.390592 0.396271 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97464 1.01030 1.08893 0.92761 1.78193 1.80279 1.80278 0.22889 0.22758 0.22749 0.65874 0.92089 0.92174 0.56324 0.97308 0.96794 1.15981 0.83028 0.89410 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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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.046418 0.012310 -0.009901 0.197758 0.287079 0.104098 0.231250 0.333044 -0.379673 -0.384127 -0.327299 -0.380747 -0.377226 -0.465798 -0.230266 -0.231739 -0.237818 -0.213225 -0.205126 -0.184558 -0.121813 -0.308342 -0.342562 0.255564 0.259126 0.270845 0.259521 0.257462 0.273662 0.232748 0.235539 0.235687 0.258817 0.257835 0.235764 0.248527 0.00000 -1.21183950e+00 1.37523668e+00 1.08663154e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0802 3.4955 2.7619 5.4161 -137.6108 -145.3664 -137.0267 -7.3301 -2.8767 4.3793 2.3905 -5.3651 2.9746 -7.3301 -2.8767 4.3793 -302.1195 124.3524 7.2751 -40.1203 8.2746 5.4363 -40.3051 3.0130 39.7531 43.2543 -8193.3505 -3230.7796 -612.0652 444.6856 -7.8823 290.1641 -5.8457 41.6309 -29.5836 -1923.3973 -1472.7292 -649.9795 -19.6309 -47.6430 89.5616 0 -1338.179057 7.26E-9 1.89E-5 1.7773127,-3.9888332,2.2115205,-5.4497623,-2.1387795,3.2558826 C01 [X(C20H13Cl1N2)] -1.2118395 1.3752367 1.0866315 @ -0.000006953 -0.000001104 -0.000008633 0.000005390 -0.000010939 -0.000006618 0.000013526 0.000088261 0.000017121 -0.000004060 0.000004851 -0.000013209 0.000024313 -0.000018397 0.000026228 -0.000029918 0.000027259 -0.000006430 0.000012625 0.000000719 -0.000029463 -0.000011922 -0.000014706 0.000022997 -0.000014505 0.000020335 -0.000014548 -0.000005383 0.000004356 0.000005003 0.000015421 0.000000302 0.000024674 0.000000149 -0.000005091 -0.000026785 -0.000027633 0.000007102 -0.000011973 0.000004841 -0.000007837 0.000027828 -0.000007604 0.000008757 0.000001448 0.000005512 -0.000005811 0.000004545 -0.000006241 0.000002293 0.000001238 0.000023233 -0.000020753 -0.000016811 0.000047350 0.000006437 0.000007940 -0.000004089 -0.000007242 -0.000004643 -0.000004930 0.000006622 0.000007086 0.000016520 -0.000111145 -0.000032449 -0.000017731 0.000016557 0.000014217 -0.000013556 -0.000008215 0.000004079 -0.000021026 0.000008348 0.000006897 0.000008613 0.000005180 0.000004185 -0.000003589 0.000003718 -0.000001829 0.000000655 0.000000978 -0.000003993 0.000002446 0.000008278 -0.000008669 -0.000000192 -0.000001806 0.000006570 -0.000002401 0.000002077 -0.000000016 0.000001600 0.000000322 0.000006181 -0.000009819 0.000005883 -0.000000689 -0.000005134 -0.000009274 -0.000008192 0.000006952 -0.000002754 0.000005968 0.000007542 -0.000003561 0.000000746 303.6803999999998 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247311 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6803999999998 0 1 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14964.inp" -scrdir="/scratch/" chk=000247311-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 000247311 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000052 0.026389 0.007459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.593877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.8876481802 264 616 264 82 82 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 0 303.6803999999998 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.755343 0.000000 7.506925 6.893007 0.000000 7.065995 3.811614 3.582287 0.000000 8.499735 4.868940 3.740910 1.491374 0.000000 6.142360 4.434340 2.638807 1.395406 2.524453 0.000000 6.930950 2.460827 4.986330 1.491642 2.537181 2.519127 0.000000 4.645982 4.330790 3.488814 2.574491 3.928265 1.496881 3.067423 0.000000 9.557222 4.922054 4.833841 2.530565 1.424687 3.718644 2.999581 5.064675 0.000000 9.013955 6.186754 3.488969 2.539402 1.423604 3.087198 3.763005 4.483603 2.446944 0.000000 7.740733 2.838434 6.109829 2.544343 3.069038 3.712951 1.421210 4.231270 3.263362 4.142658 0.000000 4.103947 5.162067 3.572883 3.775842 5.039166 2.532452 4.302328 1.421944 6.120893 5.527695 5.557722 0.000000 4.102991 4.098339 4.756385 3.145004 4.536592 2.543915 3.130459 1.422647 5.638581 5.102982 3.934013 2.442886 0.000000 6.437054 1.360570 5.537650 2.540541 3.710149 3.109293 1.426211 3.201924 3.978237 5.002425 2.429237 4.117980 3.281308 0.000000 10.891022 6.245360 5.533844 3.827502 2.463923 4.915690 4.371716 6.334853 1.409754 2.823653 4.424195 7.358295 6.933148 5.371252 0.000000 10.418008 7.281199 4.415854 3.832927 2.462711 4.459226 4.924196 5.882006 2.822631 1.409657 5.101631 6.875924 6.503956 6.166884 2.445063 0.000000 11.285395 7.313544 5.361126 4.341627 2.850284 5.220969 5.177105 6.685084 2.448878 2.449069 5.226980 7.690804 7.308713 6.327121 1.414921 1.414354 0.000000 2.793832 5.683313 4.865489 4.992196 6.337722 3.833972 5.268572 2.467348 7.410785 6.831139 6.417952 1.410175 2.828780 4.890679 8.688408 8.202148 9.043369 0.000000 2.792724 4.734546 5.793221 4.529473 5.941661 3.839531 4.358076 2.465478 7.014362 6.487146 5.067353 2.826170 1.408748 4.207765 8.328004 7.888059 8.716617 2.459409 0.000000 8.008723 2.443846 7.392175 3.826777 4.416625 4.895921 2.446572 5.152883 4.375480 5.536843 1.410822 6.387984 4.640074 2.766881 5.465306 6.426597 6.404368 7.054306 5.511356 0.000000 1.820942 5.474949 5.820653 5.274337 6.696172 4.321470 5.269368 2.825043 7.775528 7.220922 6.190809 2.425703 2.427094 4.907422 9.094923 8.626276 9.477275 1.408053 1.409262 6.654979 0.000000 6.836978 5.762601 1.198187 2.461106 2.924766 1.442943 3.826713 2.466044 4.120873 2.987219 4.971826 2.904372 3.702254 4.409826 5.049599 4.181620 5.080167 4.275903 4.854192 6.230545 5.065134 0.000000 7.516526 1.367572 7.686015 4.282342 5.130070 5.144432 2.791847 5.150120 5.068264 6.387253 2.431230 6.175770 4.670207 2.333499 6.272137 7.374314 7.332753 6.690207 5.324615 1.413961 6.295332 6.519449 0.000000 9.436524 4.170032 5.399603 2.739370 2.183536 3.974296 2.721612 5.148902 1.095489 3.441534 3.003737 6.162986 5.663076 3.396324 2.172249 3.918099 3.439208 7.380006 6.965465 3.859643 7.707474 4.592132 4.347363 0.000000 8.437639 6.506650 3.075707 2.757232 2.184081 2.869105 4.068421 4.089673 3.442210 1.095005 4.524433 5.085457 4.672831 5.282053 3.918445 2.170025 3.437519 6.320937 5.988048 5.931959 6.685779 2.627886 6.755671 4.351250 0.000000 8.359685 3.933564 6.140891 2.769554 2.860935 3.980309 2.183965 4.683009 3.107549 3.647063 1.095185 6.073506 4.398531 3.430767 4.037013 4.458108 4.631865 7.000900 5.598789 2.182555 6.779656 5.075402 3.432130 3.167627 4.042929 0.000000 4.958689 5.723503 2.999917 4.027251 5.094618 2.743927 4.769250 2.183954 6.113206 5.518530 6.111627 1.095417 3.439506 4.594218 7.260731 6.772602 7.553667 2.164921 3.921469 7.023366 3.415686 2.624787 6.813561 6.195334 5.129814 6.593118 0.000000 4.954736 3.916739 5.149729 2.911061 4.172835 2.763774 2.701288 2.184592 5.228536 4.732861 3.157831 3.438512 1.093883 3.189949 6.477832 6.081861 6.846500 3.922316 2.162095 3.885582 3.415149 4.032406 4.179801 5.287050 4.370371 3.503725 4.350839 0.000000 6.083988 2.087181 5.078818 2.763991 3.991784 2.916138 2.190631 2.882934 4.340555 5.231087 3.431146 3.468928 3.321608 1.095633 5.726028 6.427921 6.641621 4.268528 4.151305 3.861693 4.541952 4.042690 3.308386 3.799043 5.447413 4.351845 3.800387 3.571449 0.000000 11.719083 6.598936 6.482577 4.701407 3.452881 5.839460 5.030738 7.221554 2.172233 3.919044 4.980606 8.217351 7.802551 5.881446 1.095415 3.439428 2.180561 9.533752 9.175760 5.819269 9.940633 6.014908 6.561589 2.495911 5.013859 4.666044 8.097720 7.337172 6.255454 0.000000 10.926870 8.271492 4.724007 4.708386 3.450698 5.148061 5.865703 6.505264 3.917768 2.170692 6.017418 7.439923 7.112749 7.134012 3.439658 1.095192 2.180460 8.736031 8.453878 7.355015 9.167332 4.687861 8.349851 5.013249 2.490887 5.296228 7.311593 6.703136 7.369410 4.347876 0.000000 12.363727 8.322723 6.221704 5.437130 3.945785 6.292995 6.241776 7.762256 3.441791 3.441738 6.208238 8.742426 8.388321 7.379385 2.182237 2.181623 1.095506 10.103749 9.794884 7.323238 10.555776 6.061923 8.286338 4.343609 4.341099 5.558500 8.562280 7.907659 7.698060 2.514970 2.515047 0.000000 2.926414 6.529373 5.330650 5.921915 7.217270 4.712294 6.247802 3.459198 8.260274 7.679861 7.447200 2.181094 3.922299 5.774310 9.511801 9.015883 9.855258 1.093545 3.448345 8.062704 2.177963 4.938088 7.613418 8.215844 7.161338 8.050327 2.499153 5.015755 5.034189 10.339119 9.519142 10.896673 0.000000 2.922022 5.024713 6.773694 5.226008 6.597176 4.721660 4.857113 3.457835 7.627582 7.133541 5.300406 3.919651 2.179703 4.735731 8.926948 8.506400 9.322006 3.447374 1.093609 5.550551 2.177899 5.806620 5.389864 7.554066 6.635300 5.798351 5.014855 2.496353 4.864677 9.753691 9.056878 10.387757 4.347329 0.000000 8.795961 3.422855 8.292565 4.725566 5.128685 5.839709 3.447222 6.116915 4.993044 6.126917 2.186052 7.391706 5.493068 3.860527 5.900797 6.879167 6.788188 8.020722 6.302495 1.094320 7.523033 7.144853 2.180276 4.538803 6.539727 2.532362 8.056889 4.631235 4.954814 6.170948 7.758209 7.618074 9.047804 6.199653 0.000000 7.968570 2.092565 8.751809 5.376714 6.203519 6.204474 3.886772 6.104449 6.055690 7.460590 3.435781 7.052434 5.529192 3.306606 7.198806 8.409944 8.303077 7.430922 5.997315 2.191856 6.935571 7.586428 1.095712 5.273537 7.836690 4.356700 7.719449 5.060747 4.173743 7.390214 9.387961 9.219296 8.311437 5.929200 2.531839 0.000000 C20H13ClN2 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 0 303.6803999999998 AuxInfo=1/0/N:17,15,16,20,9,10,11,12,13,18,19,23,22,14,8,5,7,21,6,4,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.2/rA:36ClN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s7;s8;s8;s2s7;s9;s10;s15s16;s12;s13;s11;s1s18s19;s3s6;s2s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906822 0.1474778 0.1151069 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= 14196 NPrTT= 72911 LenC2= 12288 LenP2D= 39456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1337.92456187068 -1337.96793969555 -0.043377824869 -1338.04025336536 -0.072313669808 -1337.73265292068 0.307600444678 -1338.15618458338 -0.423531662697 -1338.17644476948 -0.020260186105 -1338.17869161047 -0.002246840992 -1338.17900561504 -0.000314004570 -1338.17904810493 -0.000042489888 -1338.17905410046 -0.000005995530 -1338.17909071490 -0.000036614438 -1338.17908948836 0.000001226537 -1338.17909107870 -0.000001590337 -1338.17909117896 -0.000000100258 -1338.17909135588 -0.000000176922 -1338.17909136434 -0.000000008462 -1338.17909136545 -0.000000001111 -1338.17909136550 -0.000000000050 -1338.17909136548 0.000000000019 -1338.17909137 19 1.332328720392e+03 -6.703460487214e+03 2.247065027276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133222. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.03D+03 2.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.42D+02 3.65D+00. 108 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.48D+00 1.62D-01. 108 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.45D-03 5.12D-03. 93 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.39D-07 4.57D-05. 21 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 7.69D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 8.55D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.249 -1.406 261.497 -13.506 9.018 147.048 667.422 -26.860 568.048 -47.632 31.729 306.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958S 2018-01-26T09:17:34.000+01:00 -100.70992 -14.01925 -14.01640 -9.97847 -9.96513 -9.95914 -9.95444 -9.95442 -9.95415 -9.94939 -9.94553 -9.94279 -9.93946 -9.93597 -9.93180 -9.93124 -9.93119 -9.92920 -9.92494 -9.92485 -9.92411 -9.92337 -9.92231 -9.18893 -7.01468 -7.00104 -7.00055 -0.88283 -0.84396 -0.82178 -0.80782 -0.78486 -0.76738 -0.74334 -0.71516 -0.70327 -0.70198 -0.69214 -0.66485 -0.62281 -0.59072 -0.57888 -0.57602 -0.56224 -0.55133 -0.53795 -0.50042 -0.48821 -0.47962 -0.46004 -0.44847 -0.43888 -0.43060 -0.42639 -0.41832 -0.41010 -0.40305 -0.39949 -0.39110 -0.38749 -0.37435 -0.37065 -0.36522 -0.35083 -0.34636 -0.34143 -0.33822 -0.33041 -0.32614 -0.31860 -0.30679 -0.30099 -0.29663 -0.28479 -0.27488 -0.27318 -0.25772 -0.24808 -0.24394 -0.24275 -0.21761 -0.20790 -0.11835 -0.08115 -0.07022 -0.05943 -0.05589 -0.05138 -0.02941 -0.02054 -0.01255 0.04324 0.06066 0.07880 0.07992 0.08503 0.09114 0.09679 0.10711 0.11549 0.11910 0.12325 0.12564 0.12765 0.12929 0.13680 0.14326 0.14688 0.15016 0.15799 0.16248 0.18482 0.18985 0.19492 0.19790 0.20295 0.20795 0.21880 0.22695 0.22891 0.23828 0.24951 0.25640 0.26274 0.26362 0.27200 0.27755 0.28503 0.29048 0.29264 0.29770 0.29936 0.31375 0.31793 0.32438 0.32804 0.33304 0.33328 0.33767 0.34353 0.34935 0.35388 0.35771 0.36384 0.36799 0.37085 0.37276 0.37567 0.38149 0.38648 0.39061 0.39626 0.39877 0.40187 0.40748 0.41403 0.41854 0.42239 0.42677 0.43508 0.43867 0.44591 0.45460 0.47187 0.47519 0.48015 0.49389 0.49539 0.51200 0.51485 0.52575 0.54240 0.55150 0.56489 0.56559 0.56992 0.58482 0.59697 0.59915 0.60063 0.60375 0.61289 0.61933 0.62262 0.64155 0.65436 0.65870 0.66613 0.67236 0.68249 0.68793 0.69321 0.70603 0.72168 0.74834 0.75634 0.77800 0.79657 0.81886 0.83584 0.85074 0.86414 0.87296 0.87705 0.90095 0.91267 0.91965 0.92965 0.93785 0.95242 0.96113 0.97431 0.98011 0.99913 1.03177 1.03670 1.07126 1.09027 1.09987 1.11072 1.13614 1.15645 1.16553 1.18309 1.18855 1.19834 1.22570 1.23463 1.27644 1.28834 1.34099 1.34880 1.37139 1.39474 1.44656 1.49834 1.51187 5.86861 5.89977 5.90391 8.80377 22.24253 22.37708 22.41305 22.47145 22.52819 22.53949 22.55148 22.55359 22.58274 22.58622 22.62140 22.63747 22.64608 22.66464 22.67242 22.68662 22.70895 22.75815 22.75966 22.76318 31.49121 31.50976 217.70586 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.046402 0.012397 -0.009865 0.197664 0.287062 0.104023 0.231430 0.332908 -0.379742 -0.384067 -0.327282 -0.380740 -0.377281 -0.465919 -0.230212 -0.231799 -0.237800 -0.213307 -0.204992 -0.184483 -0.121824 -0.308359 -0.342559 0.255614 0.259088 0.270872 0.259500 0.257549 0.273669 0.232729 0.235564 0.235679 0.258834 0.257803 0.235735 0.248515 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 N N C C C C C C C C C C C C C C C C C C C C -0.046402 0.012397 -0.009865 0.197664 0.287062 0.104023 0.231430 0.332908 -0.124127 -0.124979 -0.056411 -0.121240 -0.119733 -0.192250 0.002517 0.003765 -0.002121 0.045528 0.052811 0.051252 -0.121824 -0.308359 -0.094044 0.00000 -1.40610886e+00 1.23381653e+00 1.02033512e+00 3.68248853e+02 -1.40636107e+00 2.61497490e+02 -1.35061036e+01 9.01815413e+00 1.47047545e+02 -6.4221 -1.9150 -0.0013 -0.0005 0.0014 3.8861 27.9790 34.6060 44.8867 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 27.9782 34.5886 44.8727 57.9131 67.5689 69.6382 76.6647 118.0986 131.4721 156.4198 196.6904 229.4209 245.2587 255.4255 287.3230 297.9935 367.8723 390.0905 390.8742 401.3186 407.7359 408.4528 445.7620 487.4019 505.8556 532.5750 578.1950 606.4965 614.4385 621.8515 625.9384 674.1965 692.9373 703.3126 708.7912 720.7371 726.7389 774.2883 809.8520 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