Gaussian 09 GINC-KIMIK2020 CBGUSER 000285813 EM64L-G09RevD.01 28-Mar-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 262.19809999999984 0 1 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25435.inp" -scrdir="/scratch/" chk=000285813.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 000285813 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 18 18 18 20 20 20 21 21 21 9 20 12 21 19 7 8 10 6 13 14 7 19 22 9 23 12 15 24 16 17 18 15 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3839 1.4509 1.3728 1.4508 1.157 1.468 1.4077 1.4026 1.482 1.4041 1.4034 1.3482 1.4355 1.0988 1.3934 1.0883 1.4238 1.3959 1.0892 1.405 1.4043 1.4934 1.4022 1.3946 1.0899 1.3954 1.0895 1.0901 1.0887 1.0885 1.1009 1.0984 1.0983 1.0935 1.0968 1.0955 1.0957 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 12 7 7 8 6 6 13 5 5 7 4 4 6 4 4 9 1 1 8 4 4 15 16 16 17 2 2 9 5 5 16 5 5 17 10 10 12 11 11 13 11 11 14 11 11 11 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 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 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 10 10 13 14 14 7 19 19 6 22 22 9 23 23 8 12 12 15 24 24 17 18 18 9 15 15 16 25 25 17 26 26 12 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.0036 118.1477 121.3721 118.8989 119.7255 120.2241 120.1217 119.6541 122.047 114.7943 123.1583 126.4288 114.466 119.1003 120.1427 119.6389 120.2141 124.3701 115.6081 120.0142 120.5189 120.3071 119.1707 119.3628 120.269 120.3626 127.7222 112.8491 119.4224 120.1239 119.9837 119.8924 120.1379 119.9885 119.8713 120.1579 121.037 118.8044 120.3675 119.9527 119.6795 120.3521 119.9741 119.6734 110.6227 112.3706 112.4717 107.0712 107.0811 106.9079 109.9853 101.6744 110.7687 111.0809 111.8135 111.0863 101.7583 110.091 109.9972 111.8399 111.7729 111.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 3 3 19 19 6 6 1 1 -1 -2 180.5039 estimate D2E/DX2|estimate D2E/DX2 180.452 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 20 20 9 9 9 21 21 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 13 13 14 14 6 6 14 14 6 6 13 13 5 5 19 19 4 4 23 23 1 1 8 8 4 4 24 24 17 17 18 18 16 16 18 18 16 16 16 17 17 17 2 2 9 9 5 5 25 25 5 5 26 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 8 12 33 34 35 9 15 36 37 38 6 22 6 22 9 23 9 23 15 24 15 24 7 19 7 19 16 25 16 25 17 26 17 26 4 22 4 22 1 12 1 12 2 15 2 15 12 27 12 27 13 28 13 28 14 29 14 29 30 31 32 30 31 32 10 27 10 27 11 28 11 28 11 29 11 29 15.0283 -165.976 -70.201 172.0264 53.91 4.2636 -176.6579 179.4215 60.6875 -61.9624 -41.2876 139.5294 139.4021 -39.7809 179.0312 -1.7178 -1.6641 177.5869 -179.6327 -0.2991 1.0454 -179.621 -125.1657 55.0602 54.7418 -125.0324 179.4211 -0.4992 -0.4868 179.593 -179.5492 1.0059 0.3588 -179.0862 -179.3551 -0.2062 0.4 179.5489 -179.7223 1.3237 1.031 -177.923 -0.3806 -179.4057 178.6621 -0.363 -0.0878 179.6191 -179.4289 0.278 0.1139 -179.6916 179.2522 -0.5533 -0.2423 179.5364 -179.3798 0.3989 -88.1293 31.4792 152.1821 91.0004 -149.3911 -28.6882 -179.4199 0.8666 -0.2567 -179.9702 0.2509 -179.9431 -179.8288 -0.0228 0.0057 -179.7737 179.4513 -0.3281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 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 38 38 38 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= 66195 LenC2= 10660 LenP2D= 33869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00432 0.00856 0.00891 0.01091 0.01220 0.01541 0.01678 0.01740 0.01791 0.01881 0.01955 0.01987 0.02000 0.02034 0.02067 0.02078 0.02086 0.02089 0.02094 0.02097 0.02106 0.02110 0.02114 0.02144 0.02354 0.02451 0.02780 0.07161 0.07271 0.07702 0.09046 0.09961 0.10055 0.10587 0.10688 0.15718 0.15903 0.15975 0.15998 0.15999 0.16000 0.16000 0.16003 0.16006 0.16010 0.16015 0.16046 0.16066 0.16109 0.16168 0.16441 0.16615 0.21994 0.22545 0.22949 0.23373 0.23633 0.24037 0.24423 0.24807 0.24992 0.24999 0.25372 0.25786 0.30913 0.31807 0.33174 0.33590 0.33860 0.33888 0.34009 0.34032 0.34066 0.34167 0.34229 0.34348 0.34376 0.34751 0.34796 0.34874 0.34927 0.34975 0.35009 0.35112 0.35532 0.36904 0.37819 0.38783 0.38911 0.41129 0.41484 0.41653 0.42391 0.44518 0.44663 0.44997 0.45135 0.45465 0.46138 0.46557 0.47253 0.50451 0.52689 0.54045 0.65502 1.13097 1.32462 RFO step: Lambda=-7.07912529D-06. 1 2 3 0.00153926 0.00000523 0.00000000 0.00000936 0.00000915 0.00000915 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65827 2.77687 2.63076 2.78999 2.26587 2.75679 2.69755 2.69774 2.82160 2.68940 2.69017 2.62537 2.71967 2.07560 2.65878 2.05940 2.71532 2.64826 2.07126 2.67960 2.68328 2.86852 2.67834 2.66236 2.07114 2.66071 2.07031 2.06719 2.07260 2.07294 2.09328 2.08680 2.08664 2.09038 2.07830 2.09051 2.08050 2.08360 2.08088 2.04995 2.14578 2.18481 2.04886 2.04951 2.10183 2.13077 2.05058 2.14790 2.01838 2.11677 2.30563 1.97268 2.00481 2.12788 2.08439 2.07089 2.14582 2.04516 2.09218 2.11286 2.08597 2.08436 2.05091 2.11647 2.11546 2.22880 1.99025 2.06403 2.11497 2.08593 2.08223 2.11230 2.10038 2.07022 2.11986 2.11922 2.04410 2.11754 2.08421 2.08143 2.11991 2.08165 2.08154 1.93779 1.94574 1.94742 1.87088 1.87197 1.88651 1.94259 1.83038 1.94284 1.91900 1.90958 1.91825 1.81246 1.93829 1.93981 1.92901 1.93328 1.90967 3.16377 3.14285 -0.00248 3.13264 -1.05839 -3.13267 1.07700 0.15493 -3.00254 3.06781 0.99428 -1.13606 0.02243 -3.13196 -3.11954 0.00925 -3.14028 -0.00559 0.00169 3.13638 -3.13710 0.00159 0.00414 -3.14035 -2.83957 0.28379 0.30364 -2.85618 3.12611 -0.00426 -0.01703 3.13578 -3.12394 0.04361 0.01923 -3.09641 -3.11621 0.03836 0.04461 -3.08400 3.12543 -0.00952 -0.00931 3.13892 0.00118 -3.12395 3.13651 0.01138 -0.00204 3.13748 -3.14074 -0.00122 0.00162 -3.14150 3.11546 -0.02765 0.00063 3.12862 -3.11324 0.01475 -1.53127 0.55348 2.66468 1.58155 -2.61689 -0.50569 -3.13308 0.01050 -0.00575 3.13783 0.00689 -3.13318 3.13729 -0.00278 -0.01141 -3.13940 3.10467 -0.02332 0.00004 0.00002 0.00030 0.00008 0.00001 0.00006 -0.00007 -0.00017 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00050 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00015 -0.00008 0.00158 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00014 -0.00006 -0.00008 -0.00055 0.00064 -0.00009 0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00122 -0.00099 -0.00023 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00019 -0.00012 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00017 0.00000 0.00016 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00020 0.00016 -0.00010 0.00000 -0.00013 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00007 -0.00002 -0.00005 0.00001 0.00004 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00009 -0.00007 0.00002 0.00028 -0.00007 -0.00002 -0.00009 0.00002 -0.00002 -0.00003 0.00017 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00005 -0.00005 0.00008 -0.00008 0.00009 -0.00001 0.00006 -0.00001 -0.00005 0.00018 0.00000 -0.00016 -0.00007 -0.00008 0.00015 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00008 -0.00008 -0.00005 0.00005 0.00000 0.00001 -0.00011 -0.00003 0.00003 0.00003 -0.00006 0.00003 0.00013 -0.00016 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00006 0.00000 -0.00003 -0.00003 -0.00005 0.00002 0.00007 -0.00009 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00005 -0.00002 -0.00070 -0.00024 -0.00089 -0.00163 0.00215 0.00207 0.00212 0.00511 0.00415 -0.00231 -0.00224 -0.00225 0.00078 0.00071 0.00126 0.00120 0.00067 0.00061 0.00019 0.00012 -0.00045 -0.00046 -0.00001 -0.00002 -0.00248 -0.00122 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-0.00058 -0.00021 -0.00019 -0.00157 -0.00094 -0.00122 -0.00059 0.00020 0.00034 -0.00013 0.00001 -0.00029 -0.00056 0.00005 -0.00022 0.00011 0.00015 -0.00056 -0.00052 -0.00069 -0.00021 -0.00064 -0.00017 -0.00078 0.00035 -0.00123 -0.00009 -0.00009 0.00006 -0.00011 0.00005 -0.00014 -0.00009 -0.00018 -0.00012 0.00006 0.00009 0.00009 0.00012 -0.00042 -0.00039 -0.00039 -0.00046 -0.00043 -0.00043 0.00123 0.00108 0.00025 0.00010 0.00018 0.00013 0.00004 -0.00001 -0.00002 -0.00004 0.00026 0.00023 2.65820 2.77690 2.63081 2.79003 2.26585 2.75702 2.69748 2.69761 2.82157 2.68942 2.69016 2.62530 2.71982 2.07557 2.65885 2.05935 2.71536 2.64832 2.07126 2.67959 2.68327 2.86845 2.67824 2.66234 2.07113 2.66071 2.07029 2.06719 2.07260 2.07295 2.09329 2.08682 2.08666 2.09037 2.07829 2.09054 2.08052 2.08365 2.08084 2.04998 2.14589 2.18479 2.04880 2.04960 2.10183 2.13085 2.05050 2.14813 2.01827 2.11665 2.30563 1.97250 2.00499 2.12786 2.08440 2.07091 2.14584 2.04520 2.09212 2.11280 2.08608 2.08431 2.05087 2.11653 2.11544 2.22878 1.99023 2.06406 2.11502 2.08594 2.08217 2.11234 2.10052 2.07005 2.11988 2.11911 2.04419 2.11756 2.08423 2.08140 2.11994 2.08164 2.08153 1.93784 1.94578 1.94743 1.87085 1.87191 1.88649 1.94264 1.83035 1.94276 1.91898 1.90963 1.91828 1.81236 1.93819 1.93994 1.92892 1.93327 1.90981 3.16393 3.14267 -0.00281 3.13184 -1.05720 -3.13147 1.07822 0.16064 -2.99793 3.06412 0.99080 -1.13974 0.02304 -3.13138 -3.11851 0.01025 -3.13950 -0.00486 0.00205 3.13669 -3.13770 0.00101 0.00393 -3.14054 -2.84114 0.28285 0.30242 -2.85677 3.12631 -0.00392 -0.01716 3.13579 -3.12423 0.04305 0.01928 -3.09663 -3.11611 0.03851 0.04405 -3.08452 3.12474 -0.00974 -0.00996 3.13875 0.00040 -3.12360 3.13528 0.01128 -0.00214 3.13754 -3.14085 -0.00117 0.00148 -3.14158 3.11529 -0.02777 0.00069 3.12870 -3.11314 0.01487 -1.53169 0.55308 2.66429 1.58109 -2.61732 -0.50612 -3.13185 0.01158 -0.00550 3.13793 0.00707 -3.13306 3.13733 -0.00280 -0.01143 -3.13944 3.10492 -0.02310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001581 0.000190 0.007858 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 18 18 18 20 20 20 21 21 21 9 20 12 21 19 7 8 10 6 13 14 7 19 22 9 23 12 15 24 16 17 18 15 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4067 1.4695 1.3921 1.4764 1.199 1.4588 1.4275 1.4276 1.4931 1.4232 1.4236 1.3893 1.4392 1.0984 1.407 1.0898 1.4369 1.4014 1.0961 1.418 1.4199 1.518 1.4173 1.4089 1.096 1.408 1.0956 1.0939 1.0968 1.097 1.1077 1.1043 1.1042 1.1062 1.0998 1.1062 1.101 1.1026 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 12 7 7 8 6 6 13 5 5 7 4 4 6 4 4 9 1 1 8 4 4 15 16 16 17 2 2 9 5 5 16 5 5 17 10 10 12 11 11 13 11 11 14 11 11 11 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 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 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 10 10 13 14 14 7 19 19 6 22 22 9 23 23 8 12 12 15 24 24 17 18 18 9 15 15 16 25 25 17 26 26 12 27 27 13 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.4534 122.9439 125.1806 117.3911 117.4282 120.4261 122.0843 117.4896 123.0653 115.6444 121.2818 132.1029 113.0265 114.8671 121.9186 119.4267 118.6535 122.9465 117.1792 119.8732 121.0577 119.5173 119.4248 117.5088 121.2649 121.2068 127.7011 114.033 118.2599 121.1787 119.5153 119.3029 121.0259 120.3429 118.615 121.4591 121.4222 117.1185 121.3263 119.4165 119.2571 121.4622 119.2699 119.2634 111.0269 111.4828 111.5791 107.1938 107.2558 108.089 111.3024 104.873 111.3166 109.9504 109.411 109.9076 103.8466 111.0557 111.1429 110.5239 110.7686 109.416 -DE/DX = -0.0001|-DE/DX = 0.0016|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-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 = 0.0012|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 3 19 6 1 -1 181.2709 -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 20 20 9 9 9 21 21 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 13 13 14 14 6 6 14 14 6 6 13 13 5 5 19 19 4 4 23 23 1 1 8 8 4 4 24 24 17 17 18 18 16 16 18 18 16 16 16 17 17 17 2 2 9 9 5 5 25 25 5 5 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 8 12 33 34 35 9 15 36 37 38 6 22 6 22 9 23 9 23 15 24 15 24 7 19 7 19 16 25 16 25 17 26 17 26 4 22 4 22 1 12 1 12 2 15 2 15 12 27 12 27 13 28 13 28 14 29 14 29 30 31 32 30 31 32 10 27 10 27 11 28 11 28 11 29 11 -0.1419 179.4871 -60.6411 -179.4886 61.7075 8.8767 -172.0329 175.7724 56.9682 -65.0913 1.2849 -179.4481 -178.7367 0.5302 -179.9249 -0.3205 0.0967 179.7012 -179.7427 0.0912 0.2373 -179.9287 -162.6957 16.2597 17.3974 -163.6472 179.1132 -0.2442 -0.9757 179.6669 -178.9887 2.4985 1.1017 -177.411 -178.5459 2.1977 2.556 -176.7004 179.0737 -0.5457 -0.5337 179.847 0.0677 -178.9892 179.7086 0.6518 -0.117 179.7643 -179.9511 -0.0698 0.0926 -179.9945 178.5028 -1.5843 0.0359 179.2565 -178.3753 0.8453 -87.7354 31.712 152.6748 90.6161 -149.9366 -28.9738 -179.5122 0.6016 -0.3293 179.7845 0.3948 -179.5183 179.7535 -0.1595 -0.6536 -179.8743 177.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.866446 0.000000 4.886271 6.686706 0.000000 3.724395 4.177792 3.778204 0.000000 6.889507 8.004397 3.479401 3.870252 0.000000 5.450675 6.568991 2.592418 2.514641 1.482048 0.000000 4.963143 5.643242 3.519873 1.468046 2.476804 1.348201 0.000000 2.456444 3.744399 3.447511 1.407667 4.551779 3.109772 2.507652 0.000000 1.383909 2.510683 4.437923 2.427571 5.923134 4.463397 3.780178 1.393426 0.000000 4.184167 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O 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 H 1S|2S|23 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 1.13227 0.85940 0.93949 0.90054 1.17654 0.97323 1.30525 0.38230 0.15393 0.47806 1.13229 0.85938 0.94465 0.89107 0.98630 1.15696 1.30614 0.16697 0.33293 0.47049 1.16032 0.82969 0.94313 0.73910 0.86043 0.95385 0.93903 0.20408 0.18823 0.18872 1.17428 0.81392 0.75179 0.40280 0.90473 0.92374 0.80668 -0.16063 -0.29424 0.20749 1.17431 0.81384 0.75156 0.44514 0.89423 0.92667 0.80034 -0.12273 -0.20433 0.19263 1.17425 0.81394 0.74968 0.38645 0.92729 0.86955 0.85263 -0.11686 0.04449 0.07306 1.17439 0.81382 0.75448 0.58214 0.92623 0.85878 0.82397 0.07967 0.19828 0.20554 1.17426 0.81391 0.74473 0.55428 0.90913 0.94652 0.80453 0.10618 0.17006 0.26794 1.17435 0.81391 0.76712 0.29226 0.90654 0.81312 0.85261 0.01065 -0.08288 0.22638 1.17434 0.81402 0.74903 0.55212 0.92778 0.93229 0.77484 0.11201 0.14391 0.24967 1.17439 0.81403 0.76039 0.36564 0.91093 0.91544 0.76367 -0.12410 -0.21076 0.16848 1.17437 0.81391 0.77297 0.31342 0.78164 0.95474 0.82690 -0.03205 0.01357 0.20133 1.17436 0.81395 0.75252 0.54751 0.93115 0.92661 0.76995 0.09178 0.16489 0.22658 1.17436 0.81396 0.75307 0.53843 0.93225 0.92109 0.77385 0.09000 0.16797 0.23544 1.17432 0.81404 0.74945 0.53892 0.92773 0.92823 0.78533 0.05072 0.13567 0.24475 1.17436 0.81402 0.75225 0.53547 0.92672 0.92384 0.77907 0.10013 0.13899 0.24175 1.17436 0.81402 0.75159 0.53694 0.92712 0.92522 0.77765 0.10548 0.15222 0.23553 1.17416 0.81430 0.72458 0.72292 0.88385 0.93789 0.92887 0.14648 0.25367 0.23528 1.17456 0.81343 0.78116 0.34534 0.81138 0.88103 0.86743 0.22740 0.19333 0.19189 1.17433 0.81426 0.75155 0.68755 0.94969 0.73258 0.96582 0.19236 0.08584 0.18586 1.17434 0.81420 0.75437 0.67427 0.83661 0.82845 0.97890 0.13592 0.10476 0.20189 0.51285 0.23525 0.51588 0.21705 0.51919 0.23701 0.51788 0.23703 0.51855 0.23217 0.51311 0.22880 0.51936 0.24207 0.51956 0.24207 0.50905 0.25153 0.51235 0.26011 0.51267 0.26013 0.51809 0.25690 0.51521 0.24673 0.51313 0.23571 0.51812 0.26052 0.51613 0.25422 0.51431 0.24590 -0.9683 -0.0445 2.0561 2.2732 -97.9648 -113.9707 -131.6150 -11.1314 -3.4146 -6.2365 16.5520 0.5462 -17.0982 -11.1314 -3.4146 -6.2365 -49.6126 -0.1788 -80.3626 -0.7177 -49.6316 -30.6097 5.4014 3.6593 -10.2385 6.0560 -9499.2272 -1303.9773 -445.2789 -300.0887 -193.4968 -160.5838 -132.7875 -115.5620 -126.3414 -1925.2178 -1940.7652 -335.2959 -73.8221 -51.6575 -43.5930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934612 0.000000 4.910302 7.145813 0.000000 3.779895 4.262428 3.934798 0.000000 7.067808 8.199324 3.539309 3.945944 0.000000 5.577045 6.794067 2.638073 2.603078 1.493127 0.000000 5.033711 5.714747 3.571887 1.458831 2.534382 1.389287 0.000000 2.472066 3.784648 3.456252 1.427481 4.701623 3.215721 2.562329 0.000000 1.406695 2.539543 4.614215 2.478106 6.098630 4.617828 3.842816 1.406965 0.000000 4.235619 3.668805 5.360381 1.427583 4.970440 3.816573 2.466260 2.439901 2.829901 0.000000 9.947354 10.986064 5.977059 6.727412 2.882892 4.375851 5.271553 7.580428 8.971978 7.554867 0.000000 2.426923 1.392137 5.892817 2.877611 6.808466 5.402693 4.334144 2.461319 1.436887 2.458841 9.604773 0.000000 7.843370 9.299024 3.561420 5.118870 1.423171 2.531231 3.797584 5.641001 7.043332 6.255623 2.464315 7.911048 0.000000 7.954882 8.671129 4.902500 4.466758 1.423578 2.552270 3.028848 5.504488 6.838150 5.164989 2.466895 7.310770 2.433585 0.000000 3.716651 2.356688 6.168794 2.462956 6.299648 5.046298 3.767095 2.808911 2.449879 1.401400 8.941935 1.417317 7.538350 6.556965 0.000000 9.244752 10.610312 4.903027 6.379572 2.467055 3.830738 4.985266 7.006910 8.412193 7.411389 1.417982 9.219378 1.408859 2.810322 8.745387 0.000000 9.337980 10.064741 5.944990 5.869039 2.464795 3.842673 4.427481 6.896289 8.240227 6.518127 1.419928 8.709760 2.806864 1.407987 7.916006 2.426276 0.000000 11.463606 12.472117 7.388414 8.221093 4.400658 5.893654 6.762715 9.097204 10.487100 8.990994 1.517954 11.095972 3.858411 3.859600 10.386702 2.559113 2.560061 0.000000 5.041951 6.849269 1.199046 3.118598 2.482076 1.439188 2.465319 3.066362 4.410514 4.524002 5.155699 5.507054 2.859941 3.793479 5.519482 4.262474 4.934272 6.632926 0.000000 1.469455 4.402990 4.071688 4.279078 6.843922 5.412455 5.240122 2.852007 2.458464 5.114465 9.655150 3.765357 7.382355 7.919641 4.908223 8.785262 9.238878 11.148539 4.529758 0.000000 2.752836 1.476398 7.546402 5.296557 9.129949 7.667371 6.747792 4.480634 3.080922 4.965719 11.980585 2.520569 10.120495 9.742484 3.751370 11.481329 11.149225 13.487188 7.472761 4.115094 0.000000 5.909090 6.149568 4.581750 2.141985 2.678296 2.102348 1.098360 3.477185 4.619274 2.558171 5.023980 4.828160 4.060093 2.632304 3.958941 5.029450 3.968601 6.439201 3.421284 6.256201 7.327269 0.000000 2.703894 4.681540 2.468466 2.180354 4.431754 2.965431 2.813951 1.089785 2.153519 3.432047 7.290990 3.441985 5.146046 5.455100 3.898643 6.547333 6.790830 8.801722 2.351096 2.476228 5.153979 3.877167 0.000000 5.331392 4.518725 6.002217 2.186593 4.928174 4.042417 2.660757 3.438525 3.925920 1.096066 7.243890 3.444050 6.286756 4.828416 2.162064 7.298464 6.089494 8.605055 5.026047 6.186991 5.896609 2.273949 4.347190 0.000000 7.484159 9.233895 2.862944 5.237448 2.182547 2.739686 4.098769 5.489743 6.853588 6.504000 3.448445 7.870121 1.095999 3.432043 7.685741 2.167384 3.902766 4.725669 2.495635 6.851198 9.924087 4.600910 4.822190 6.704090 0.000000 7.706502 8.086866 5.344506 4.052663 2.191478 2.788908 2.746287 5.252829 6.488366 4.499163 3.445160 6.772130 3.436622 1.095559 5.881544 3.905137 2.158745 4.717774 4.172569 7.862959 9.239638 2.052247 5.408924 4.021234 4.353396 0.000000 4.573554 2.500746 7.250063 3.461854 7.147321 5.984487 4.647107 3.902463 3.428558 2.181511 9.666976 2.149160 8.434510 7.249664 1.093909 9.581775 8.558807 11.067696 6.562121 5.865856 3.969628 4.643108 4.992082 2.510263 8.652383 6.474840 0.000000 9.909120 11.456774 5.309619 7.278094 3.452477 4.697927 5.931256 7.782599 9.178168 8.374733 2.177447 10.070891 2.167525 3.907027 9.680017 1.096773 3.424962 2.765893 4.880673 9.321113 12.258459 6.057914 7.218961 8.316782 2.481297 5.001862 10.549232 0.000000 10.066815 10.543938 6.957709 6.468212 3.451118 4.717525 5.082222 7.606771 8.897995 6.924815 2.177750 9.228101 3.903728 2.166959 8.310896 3.423808 1.096954 2.763967 5.906056 10.076611 11.700921 4.435423 7.612636 6.347988 4.999661 2.468998 8.842765 4.337245 0.000000 11.873602 12.951277 7.726319 8.714731 4.896439 6.364123 7.271622 9.543492 10.932710 9.515048 2.176663 11.575153 4.342981 4.357825 10.899297 3.077123 3.098292 1.107716 7.029537 11.512422 13.926538 6.989865 9.208452 9.155357 5.163740 5.168726 11.594215 3.181130 3.210266 0.000000 11.901701 13.046646 7.624225 8.793732 4.920358 6.384671 7.346800 9.590168 10.987721 9.630964 2.179771 11.664790 4.120792 4.613466 11.016146 2.733580 3.428750 1.104289 6.977671 11.500653 14.023245 7.104301 9.221185 9.296829 4.814694 5.551094 11.732021 2.537586 3.753389 1.780359 0.000000 11.955206 12.727374 8.149122 8.530552 4.920023 6.390602 7.081525 9.531854 10.892543 9.147445 2.180909 11.375512 4.617945 4.114576 10.548504 3.436616 2.724287 1.104203 7.295020 11.757953 13.825928 6.595859 9.349378 8.638137 5.562806 4.797353 11.139780 3.767620 2.517843 1.781001 1.787716 0.000000 2.136346 4.896039 3.522596 4.174821 6.396272 5.010545 4.973540 2.829985 2.776417 5.139308 9.156847 4.121109 6.817890 7.559432 5.112932 8.214460 8.836444 10.637170 4.044857 1.106180 4.782337 6.011383 2.273610 6.164251 6.213112 7.608932 6.110992 8.693517 9.725753 11.070382 10.905528 11.259274 0.000000 2.049016 4.834150 4.947890 5.350581 7.899232 6.486450 6.339627 3.924429 3.332110 6.101268 10.682151 4.475851 8.369204 9.001027 5.742338 9.763910 10.307978 12.164390 5.533588 1.099789 4.208283 7.351709 3.570113 7.187972 7.772515 8.957506 6.622062 10.244434 11.158446 12.509982 12.486398 12.802398 1.806480 0.000000 2.136575 4.904668 3.610160 4.197171 6.411236 5.036760 4.996679 2.842950 2.784211 5.164778 9.168056 4.131438 6.930237 7.478627 5.133224 8.308984 8.769402 10.642308 4.100801 1.106249 4.713695 6.035081 2.280547 6.192946 6.421238 7.447205 6.131513 8.844738 9.607197 10.914302 11.037210 11.291281 1.805770 1.806064 0.000000 3.848307 2.042023 8.639331 6.212826 10.105484 8.661432 7.671041 5.510594 4.126672 5.704502 12.932037 3.351601 11.138654 10.645895 4.382146 12.484939 12.047365 14.429703 8.534547 5.184107 1.100953 8.166097 6.232275 6.539199 10.976536 10.081481 4.340481 13.285688 12.546214 14.878044 14.987852 14.723717 5.846774 5.185808 5.784873 0.000000 2.591739 2.136626 7.315711 5.354599 9.051153 7.590139 6.761347 4.434318 3.096558 5.182495 11.901925 2.833356 10.016602 9.689067 4.096042 11.380730 11.093342 13.406272 7.310424 3.805263 1.102595 7.404813 4.994419 6.148026 9.801284 9.206057 4.434602 12.143942 11.661017 13.764370 13.969520 13.796298 4.668976 3.840707 4.206643 1.810801 0.000000 2.463277 2.136604 7.289032 5.445609 9.150988 7.669369 6.862495 4.476591 3.099299 5.299212 12.020218 2.886049 10.033256 9.887166 4.203692 11.416692 11.287445 13.534782 7.333573 3.673576 1.101152 7.529452 5.010480 6.283417 9.737313 9.485170 4.555714 12.127997 11.913603 14.015079 13.991966 13.917714 4.210615 3.636832 4.478625 1.812290 1.798739 0.000000 0.8646760 0.1166881 0.1033617 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 66195 LenC2= 10521 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.754366249606 -899.859990151156 -0.105623901550 -899.961528746566 -0.101538595410 -899.299346404433 0.662182342133 -899.972287119996 -0.672940715564 -900.048123324615 -0.075836204619 -900.049035942111 -0.000912617496 -900.049165930694 -0.000129988583 -900.049182731468 -0.000016800774 -900.049189210637 -0.000006479169 -900.049184170110 0.000005040527 -900.049184349486 -0.000000179376 -900.049184308446 0.000000041040 -900.049184487667 -0.000000179220 -900.049184510977 -0.000000023310 -900.049184511893 -0.000000000916 -900.049184511968 -0.000000000075 -900.049184511966 0.000000000002 -900.049184512 18 8.966075312263e+02 -5.076123138755e+03 1.789416147093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80965519e-01 -1.74906955e-02 8.08938265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 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 1 1 1 1 0.000320736 -0.007121119 0.000780020 0.002284590 0.002911503 0.000377756 0.030640442 -0.063651166 -0.058401118 -0.013393023 -0.002598306 0.001806749 0.006247916 0.000052418 -0.000406739 -0.014631339 -0.015940040 -0.008142682 0.019647652 0.017968982 0.010210770 -0.001721924 -0.003081036 -0.002443910 0.006337719 0.008048991 0.000898887 0.001519400 0.009929243 0.004059403 -0.006282699 0.000908798 0.002490945 -0.007391397 0.011527399 0.001181553 0.002443027 -0.007159644 -0.001402552 0.003081835 0.007113530 -0.000295720 -0.006808817 0.004160969 -0.000070689 -0.001493406 -0.003594649 0.000870177 -0.001769176 0.003495290 0.000133225 -0.012595236 0.000119883 0.000620955 -0.025452026 0.058982316 0.056431908 0.011050594 -0.001623733 0.000606594 0.016920683 0.005782049 0.001377178 -0.004206864 0.000412439 -0.003377981 -0.000723825 -0.002316147 -0.000277608 -0.003468451 0.002888710 0.000287217 0.002656706 -0.003131799 0.000437666 0.003077973 0.002803017 -0.001499844 0.002672266 0.000905297 -0.000308181 -0.003236979 -0.003693794 0.001731562 -0.003370627 0.004071219 -0.000592832 -0.003081110 -0.001023601 -0.003527679 -0.000583960 -0.003580213 0.002178393 -0.000537085 0.004221924 0.000132181 -0.005582395 -0.006495332 0.003691233 -0.002701812 -0.008125206 -0.001151186 -0.005355767 -0.002058167 -0.004649696 0.007021515 -0.003692564 -0.001069986 0.003832022 -0.004046180 -0.002580342 0.004632842 -0.003371279 -0.000105626 0.063651166 0.012983291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.039115628377 -899.802200784347 0.236914844030 -900.071611293468 -0.269410509120 -900.070563520395 0.001047773073 -900.073511145470 -0.002947625075 -900.073726508721 -0.000215363251 -900.073813012158 -0.000086503437 -900.073819044061 -0.000006031903 -900.073903828724 -0.000084784663 -900.073903660039 0.000000168685 -900.073904071287 -0.000000411248 -900.073904214222 -0.000000142935 -900.073904242982 -0.000000028760 -900.073904245092 -0.000000002110 -900.073904245388 -0.000000000296 -900.073904245434 -0.000000000046 -900.073904245425 0.000000000010 -900.073904245 17 8.954852978488e+02 -5.023744621234e+03 1.763831012381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801022 -18.799397 -14.014286 -9.978648 -9.976238 -9.953268 -9.950002 -9.946885 -9.946170 -9.929663 -9.926621 -9.926228 -9.919277 -9.913471 -9.911168 -9.910576 -9.910437 -9.907580 -9.906921 -9.905524 -9.895288 -0.982173 -0.965071 -0.838756 -0.792546 -0.785404 -0.749041 -0.711873 -0.692394 -0.683099 -0.678415 -0.650931 -0.640684 -0.614141 -0.589782 -0.559689 -0.549475 -0.531741 -0.529097 -0.492060 -0.476283 -0.459660 -0.457350 -0.433502 -0.421378 -0.413019 -0.409287 -0.404472 -0.403457 -0.392772 -0.387524 -0.378544 -0.375991 -0.374971 -0.361881 -0.358516 -0.349280 -0.346198 -0.340225 -0.329269 -0.314036 -0.313018 -0.306922 -0.301200 -0.298091 -0.297496 -0.292552 -0.287661 -0.272188 -0.253333 -0.229228 -0.224233 -0.207513 -0.177770 -0.098738 -0.041502 -0.036944 -0.030435 -0.016277 -0.010101 0.021414 0.051679 0.061470 0.082365 0.084653 0.093351 0.094360 0.100684 0.101371 0.114849 0.121074 0.123673 0.136455 0.145045 0.152015 0.153514 0.155718 0.161306 0.164233 0.168993 0.172136 0.177577 0.178445 0.181749 0.190298 0.196928 0.208633 0.218003 0.219694 0.222543 0.232384 0.239324 0.244903 0.246048 0.254172 0.260249 0.263106 0.266712 0.268346 0.271151 0.280345 0.283763 0.298128 0.301515 0.307472 0.310036 0.317460 0.321067 0.327676 0.336751 0.343386 0.349479 0.353801 0.358980 0.361487 0.365718 0.370041 0.374929 0.388792 0.392664 0.398117 0.399418 0.402768 0.411406 0.413111 0.420770 0.425431 0.425912 0.427987 0.433651 0.443928 0.445387 0.460287 0.479053 0.489364 0.493894 0.503464 0.513887 0.520285 0.536292 0.550006 0.558206 0.572634 0.578565 0.592698 0.600107 0.622017 0.627537 0.638334 0.647397 0.658347 0.671870 0.692140 0.720748 0.733686 0.742157 0.751627 0.776164 0.784875 0.797271 0.821936 0.838612 0.853236 0.854207 0.874819 0.890723 0.901596 0.931791 0.948479 0.959789 0.969908 0.986196 0.998931 1.007114 1.030663 1.036735 1.040713 1.050053 1.062340 1.070309 1.080644 1.084668 1.090272 1.094646 1.113134 1.118077 1.140831 1.174554 1.176612 1.195037 1.215989 1.219110 1.257853 1.278289 1.321614 1.326456 1.347032 1.394429 1.440724 1.461930 1.477042 1.767914 1.793010 22.254837 22.400511 22.490636 22.516619 22.522895 22.562790 22.572422 22.576592 22.598074 22.633118 22.646055 22.656529 22.704486 22.719090 22.722839 22.761607 22.787760 22.797954 31.506619 41.545660 41.558360 29.116555 29.116532 22.047696 15.956319 15.955601 15.958201 15.946539 15.954617 15.958320 15.953488 15.954521 15.954245 15.956458 15.954278 15.952074 15.953962 15.954249 15.954722 15.954062 15.954653 15.956086 2.477991 2.626171 2.168719 1.562767 1.524235 1.596948 1.627075 1.691774 1.607580 1.594469 1.622600 1.569010 1.613045 1.604361 1.453622 1.544502 1.564761 1.497661 1.420656 1.392390 1.414987 1.567076 1.410382 1.187205 1.346582 1.339411 1.211254 1.230514 1.278906 1.373724 1.329867 0.995268 1.179685 1.471631 1.032292 1.351683 1.156304 1.234541 1.433748 1.506348 1.153361 1.832838 1.789658 1.637329 1.449814 1.717448 1.617999 2.113616 1.349070 1.135606 1.397997 1.555541 1.717451 1.534681 1.361303 1.513697 1.593393 1.828388 1.707503 2.017011 1.939832 1.756519 1.196837 1.196271 1.500731 1.501923 1.267004 1.611978 1.313672 1.230980 1.750972 1.113767 1.582565 1.344867 1.529822 1.514231 1.315467 1.135453 1.120472 1.545211 1.273281 1.457836 1.178083 1.393648 1.115076 2.287770 1.101573 1.563211 1.457966 1.302964 1.407022 1.281434 1.423890 1.360968 1.277641 1.640892 1.342375 1.287830 1.599045 1.191643 1.363989 1.753287 1.729154 1.455838 1.446240 1.442873 1.429338 1.728916 1.597013 1.428784 1.631303 2.052610 1.961522 1.622117 1.635593 1.940942 1.577882 1.720884 1.881232 1.765760 1.968544 2.335195 1.965649 2.036172 1.750132 1.871447 1.810756 2.296194 1.637681 1.634888 1.731016 2.111029 1.769316 1.631594 1.658876 1.959773 1.748459 2.092531 2.195212 1.761938 2.050619 2.555773 2.525846 2.744367 2.390389 2.782633 2.681018 2.683769 2.079744 1.897437 2.626483 2.076322 2.208996 2.518027 2.736367 2.200895 2.420426 2.365628 2.231048 2.758899 2.728655 3.151928 3.054747 2.862104 3.035917 2.861734 2.884141 2.909964 2.824983 2.965122 2.728511 3.148754 2.769417 2.830930 2.991560 2.507101 3.005570 2.839038 2.820123 2.702338 2.599625 2.800285 2.752285 2.892471 2.985854 2.926489 2.905746 2.726069 2.920690 2.935160 2.844408 2.783326 2.631945 2.870489 3.050834 3.077069 3.294517 2.938334 2.939398 3.161299 5.368183 5.415800 57.412715 57.407341 57.408633 57.391106 57.394783 57.408904 57.407592 57.409103 57.408381 57.398309 57.396918 57.398578 57.395446 57.397106 57.400057 57.396032 57.382779 57.380692 80.058959 105.842909 105.839925 8.954852978488D+02 PT6464.800S 2018-03-28T14:28:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H H -0.300989 -0.247174 -0.006570 0.469444 0.328332 0.225511 -0.417321 -0.491533 0.225954 -0.429995 0.461892 0.179210 -0.399304 -0.400434 -0.349159 -0.386607 -0.400135 -0.821983 -0.286942 -0.539849 -0.503728 0.251897 0.267077 0.243799 0.245091 0.249280 0.258095 0.238570 0.238367 0.239429 0.227539 0.227198 0.225008 0.238059 0.251167 0.221367 0.229652 0.239784 0.00000 -9.95327 -9.95000 -9.94688 -9.94617 -9.92966 -9.92662 -9.92623 -9.91928 -9.91347 -9.91117 -9.91058 -9.91044 -9.90758 -9.90692 -9.90552 -9.89529 -0.98217 -0.96507 -0.83876 -0.79255 -0.78540 -0.74904 -0.71187 -0.69239 -0.68310 -0.67842 -0.65093 -0.64068 -0.61414 -0.58978 -0.55969 -0.54948 -0.53174 -0.52910 -0.49206 -0.47628 -0.45966 -0.45735 -0.43350 -0.42138 -0.41302 -0.40929 -0.40447 -0.40346 -0.39277 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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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 O O N 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 H H H H -0.295772 -0.264431 -0.057080 0.547084 0.362007 0.243878 -0.401350 -0.455156 0.206697 -0.455105 0.436001 0.186225 -0.363035 -0.392084 -0.352941 -0.394119 -0.404239 -0.807830 -0.311708 -0.538416 -0.493564 0.221484 0.263050 0.231561 0.247889 0.219498 0.255757 0.231597 0.229893 0.237618 0.226735 0.225238 0.239918 0.239199 0.236335 0.226486 0.231431 0.241249 0.00000 9.97885692e-02 5.21031368e-01 -1.01419059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2536 1.3243 -0.2578 1.3728 -91.2736 -120.2072 -128.9913 -10.9524 -2.9423 -0.4333 22.2171 -6.7165 -15.5006 -10.9524 -2.9423 -0.4333 -0.6874 49.0147 -125.0640 4.5378 -36.6181 -48.1497 10.4673 0.7598 -31.0053 5.0875 -9616.9526 -1646.4801 -284.4982 -279.5223 -136.1609 -231.9607 -69.7419 -71.0501 -87.1794 -2039.9141 -2041.3516 -327.9436 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-0.000000731 0.000021000 0.000017786 -0.000007295 0.000018415 0.000006575 -0.000004755 -0.000004348 0.000000441 0.000003616 -0.000022230 0.000004180 0.000000138 -0.000020170 0.000018369 -0.000012221 0.000001407 -0.000004194 0.000001232 -0.000004176 -0.000001523 -0.000002808 -0.000007167 0.000005365 0.000003268 -0.000006683 -0.000004236 -0.000003116 -0.000007562 0.000002936 0.000007381 -0.000005128 -0.000005307 -0.000004893 0.000004917 -0.000001852 0.000001158 -0.000006321 0.000009405 -0.000016320 -0.000020832 0.000091240 -0.000017697 0.000003812 0.000020675 0.000036987 0.000106643 0.000125212 -0.000087363 262.19809999999984 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000285813 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26415.inp" -scrdir="/scratch/" chk=000285813-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 000285813 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000358 0.000076 0.122290 0.027720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.328474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.3543922340 244 572 244 74 74 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934611 0.000000 4.910302 7.145813 0.000000 3.779895 4.262428 3.934798 0.000000 7.067808 8.199324 3.539309 3.945945 0.000000 5.577045 6.794067 2.638073 2.603078 1.493127 0.000000 5.033711 5.714748 3.571887 1.458832 2.534381 1.389286 0.000000 2.472066 3.784648 3.456252 1.427481 4.701623 3.215721 2.562329 0.000000 1.406695 2.539542 4.614216 2.478106 6.098630 4.617827 3.842816 1.406965 0.000000 4.235620 3.668806 5.360381 1.427583 4.970439 3.816573 2.466260 2.439901 2.829901 0.000000 9.947354 10.986065 5.977059 6.727412 2.882893 4.375851 5.271553 7.580428 8.971979 7.554867 0.000000 2.426923 1.392137 5.892817 2.877611 6.808466 5.402692 4.334145 2.461319 1.436886 2.458841 9.604773 0.000000 7.843370 9.299024 3.561420 5.118870 1.423171 2.531231 3.797584 5.641001 7.043333 6.255622 2.464315 7.911048 0.000000 7.954883 8.671130 4.902501 4.466759 1.423578 2.552270 3.028848 5.504488 6.838150 5.164989 2.466895 7.310770 2.433585 0.000000 3.716651 2.356689 6.168794 2.462956 6.299647 5.046297 3.767096 2.808911 2.449880 1.401400 8.941935 1.417318 7.538349 6.556965 0.000000 9.244752 10.610313 4.903027 6.379572 2.467055 3.830738 4.985265 7.006910 8.412193 7.411389 1.417982 9.219378 1.408858 2.810322 8.745387 0.000000 9.337981 10.064741 5.944991 5.869039 2.464796 3.842673 4.427481 6.896289 8.240227 6.518127 1.419929 8.709760 2.806865 1.407987 7.916006 2.426276 0.000000 11.463606 12.472117 7.388414 8.221093 4.400658 5.893654 6.762714 9.097204 10.487099 8.990993 1.517954 11.095972 3.858410 3.859600 10.386701 2.559113 2.560061 0.000000 5.041952 6.849269 1.199046 3.118598 2.482076 1.439187 2.465319 3.066362 4.410515 4.524003 5.155699 5.507054 2.859941 3.793478 5.519482 4.262474 4.934272 6.632925 0.000000 1.469455 4.402989 4.071688 4.279078 6.843923 5.412455 5.240122 2.852007 2.458464 5.114465 9.655150 3.765356 7.382355 7.919641 4.908223 8.785262 9.238878 11.148538 4.529758 0.000000 2.752836 1.476397 7.546402 5.296557 9.129950 7.667371 6.747793 4.480635 3.080922 4.965720 11.980586 2.520569 10.120496 9.742484 3.751370 11.481329 11.149225 13.487188 7.472761 4.115093 0.000000 5.909090 6.149568 4.581750 2.141985 2.678296 2.102348 1.098359 3.477185 4.619274 2.558170 5.023981 4.828160 4.060093 2.632305 3.958940 5.029450 3.968601 6.439201 3.421283 6.256201 7.327269 0.000000 2.703894 4.681540 2.468466 2.180354 4.431754 2.965431 2.813952 1.089785 2.153519 3.432048 7.290991 3.441985 5.146046 5.455101 3.898644 6.547333 6.790831 8.801722 2.351097 2.476228 5.153980 3.877167 0.000000 5.331392 4.518725 6.002217 2.186594 4.928174 4.042416 2.660757 3.438525 3.925920 1.096065 7.243891 3.444050 6.286756 4.828416 2.162063 7.298464 6.089494 8.605054 5.026047 6.186991 5.896610 2.273949 4.347191 0.000000 7.484159 9.233896 2.862944 5.237449 2.182546 2.739687 4.098769 5.489744 6.853589 6.504001 3.448444 7.870122 1.095998 3.432043 7.685742 2.167383 3.902766 4.725668 2.495635 6.851199 9.924087 4.600910 4.822190 6.704091 0.000000 7.706502 8.086866 5.344506 4.052663 2.191479 2.788908 2.746286 5.252828 6.488366 4.499162 3.445161 6.772130 3.436622 1.095559 5.881544 3.905137 2.158745 4.717774 4.172569 7.862958 9.239638 2.052247 5.408924 4.021234 4.353396 0.000000 4.573554 2.500747 7.250063 3.461854 7.147321 5.984487 4.647107 3.902463 3.428558 2.181511 9.666976 2.149160 8.434510 7.249665 1.093909 9.581776 8.558808 11.067696 6.562121 5.865856 3.969628 4.643108 4.992082 2.510264 8.652383 6.474840 0.000000 9.909121 11.456774 5.309619 7.278095 3.452477 4.697927 5.931256 7.782599 9.178169 8.374733 2.177447 10.070891 2.167525 3.907027 9.680017 1.096773 3.424963 2.765893 4.880672 9.321113 12.258459 6.057914 7.218961 8.316782 2.481297 5.001863 10.549233 0.000000 10.066815 10.543939 6.957710 6.468213 3.451119 4.717526 5.082222 7.606771 8.897995 6.924815 2.177750 9.228101 3.903727 2.166959 8.310896 3.423808 1.096954 2.763967 5.906056 10.076611 11.700922 4.435424 7.612636 6.347989 4.999661 2.468999 8.842766 4.337245 0.000000 11.873603 12.951278 7.726319 8.714731 4.896439 6.364124 7.271622 9.543492 10.932710 9.515048 2.176663 11.575153 4.342982 4.357825 10.899297 3.077124 3.098293 1.107717 7.029537 11.512422 13.926538 6.989865 9.208453 9.155357 5.163740 5.168726 11.594215 3.181130 3.210265 0.000000 11.901701 13.046647 7.624226 8.793732 4.920359 6.384671 7.346799 9.590168 10.987722 9.630964 2.179771 11.664790 4.120792 4.613466 11.016146 2.733580 3.428750 1.104289 6.977671 11.500654 14.023246 7.104301 9.221185 9.296829 4.814694 5.551094 11.732021 2.537586 3.753388 1.780360 0.000000 11.955206 12.727375 8.149122 8.530552 4.920023 6.390603 7.081524 9.531855 10.892544 9.147446 2.180909 11.375512 4.617944 4.114576 10.548504 3.436617 2.724288 1.104204 7.295019 11.757954 13.825928 6.595860 9.349378 8.638137 5.562805 4.797354 11.139780 3.767620 2.517843 1.781001 1.787715 0.000000 2.136347 4.896039 3.522596 4.174820 6.396272 5.010544 4.973540 2.829985 2.776417 5.139308 9.156847 4.121109 6.817890 7.559432 5.112932 8.214460 8.836444 10.637169 4.044857 1.106181 4.782338 6.011383 2.273610 6.164251 6.213112 7.608931 6.110992 8.693517 9.725753 11.070381 10.905528 11.259274 0.000000 2.049016 4.834150 4.947890 5.350580 7.899232 6.486449 6.339627 3.924429 3.332109 6.101268 10.682151 4.475851 8.369204 9.001027 5.742338 9.763909 10.307978 12.164389 5.533588 1.099789 4.208283 7.351708 3.570113 7.187972 7.772515 8.957505 6.622062 10.244434 11.158446 12.509982 12.486398 12.802398 1.806480 0.000000 2.136575 4.904668 3.610160 4.197171 6.411236 5.036759 4.996680 2.842950 2.784211 5.164778 9.168057 4.131438 6.930237 7.478627 5.133224 8.308984 8.769402 10.642307 4.100802 1.106249 4.713695 6.035081 2.280547 6.192946 6.421238 7.447205 6.131513 8.844738 9.607197 10.914302 11.037211 11.291282 1.805769 1.806063 0.000000 3.848307 2.042022 8.639331 6.212826 10.105484 8.661431 7.671041 5.510594 4.126672 5.704502 12.932037 3.351601 11.138654 10.645895 4.382146 12.484939 12.047365 14.429702 8.534547 5.184107 1.100952 8.166097 6.232275 6.539200 10.976536 10.081481 4.340480 13.285688 12.546214 14.878044 14.987852 14.723717 5.846774 5.185808 5.784872 0.000000 2.591739 2.136625 7.315711 5.354599 9.051153 7.590139 6.761348 4.434318 3.096558 5.182495 11.901925 2.833356 10.016603 9.689067 4.096042 11.380731 11.093342 13.406271 7.310425 3.805263 1.102595 7.404813 4.994419 6.148026 9.801285 9.206057 4.434602 12.143943 11.661018 13.764370 13.969520 13.796299 4.668976 3.840707 4.206643 1.810800 0.000000 2.463277 2.136603 7.289033 5.445609 9.150988 7.669369 6.862496 4.476591 3.099299 5.299212 12.020218 2.886049 10.033257 9.887166 4.203692 11.416692 11.287446 13.534782 7.333574 3.673575 1.101152 7.529452 5.010480 6.283418 9.737313 9.485170 4.555714 12.127997 11.913604 14.015080 13.991966 13.917714 4.210615 3.636832 4.478625 1.812290 1.798739 0.000000 C18H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,21,20,16,17,10,13,14,15,7,8,19,11,4,5,6,12,9,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4;s1s8;s4;;s2s9;s5;s5;s10s12;s11s13;s11s14;s11;s3s6;s1;s2;s7;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8646761 0.1166881 0.1033617 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= 66195 LenC2= 10521 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.802194846312 -899.898686057866 -0.096491211553 -899.974253539999 -0.075567482133 -899.369243076767 0.605010463232 -900.008017508521 -0.638774431754 -900.070611652924 -0.062594144403 -900.073469057769 -0.002857404845 -900.073770372532 -0.000301314763 -900.073802557378 -0.000032184847 -900.073814269422 -0.000011712044 -900.073898728531 -0.000084459109 -900.073898329233 0.000000399298 -900.073899020013 -0.000000690779 -900.073899090703 -0.000000070690 -900.073899172105 -0.000000081402 -900.073899178778 -0.000000006673 -900.073899179084 -0.000000000306 -900.073899179136 -0.000000000052 -900.073899179130 0.000000000006 -900.073899179 19 8.954852708404e+02 -5.023744539517e+03 1.763830977263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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=454085322. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.00D+03 4.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 5.10D+02 4.45D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.64D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.59D-03 2.92D-03. 84 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D-07 7.17D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.05D-11 7.56D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.24D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 555 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.385 -19.609 222.670 -0.530 -4.095 98.095 903.350 -105.264 516.261 -4.814 -11.530 154.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2993.300S 2018-03-28T14:40:49.000+02:00 -18.80103 -18.79940 -14.01428 -9.97865 -9.97625 -9.95327 -9.95000 -9.94689 -9.94617 -9.92967 -9.92662 -9.92623 -9.91928 -9.91347 -9.91117 -9.91057 -9.91044 -9.90758 -9.90692 -9.90552 -9.89529 -0.98217 -0.96507 -0.83875 -0.79255 -0.78540 -0.74904 -0.71187 -0.69239 -0.68310 -0.67842 -0.65093 -0.64068 -0.61414 -0.58978 -0.55969 -0.54948 -0.53174 -0.52910 -0.49206 -0.47628 -0.45966 -0.45735 -0.43350 -0.42138 -0.41302 -0.40929 -0.40447 -0.40346 -0.39277 -0.38752 -0.37854 -0.37599 -0.37497 -0.36188 -0.35851 -0.34928 -0.34620 -0.34023 -0.32927 -0.31404 -0.31302 -0.30692 -0.30120 -0.29809 -0.29750 -0.29255 -0.28766 -0.27219 -0.25333 -0.22923 -0.22423 -0.20751 -0.17777 -0.09874 -0.04150 -0.03694 -0.03043 -0.01628 -0.01010 0.02141 0.05167 0.06147 0.08236 0.08465 0.09335 0.09436 0.10069 0.10137 0.11485 0.12107 0.12367 0.13645 0.14504 0.15202 0.15352 0.15572 0.16131 0.16423 0.16899 0.17214 0.17758 0.17845 0.18175 0.19031 0.19693 0.20863 0.21798 0.21970 0.22255 0.23239 0.23934 0.24489 0.24605 0.25419 0.26024 0.26311 0.26669 0.26837 0.27113 0.28032 0.28378 0.29810 0.30151 0.30746 0.31001 0.31749 0.32108 0.32767 0.33673 0.34338 0.34947 0.35380 0.35897 0.36148 0.36574 0.37003 0.37492 0.38879 0.39265 0.39812 0.39940 0.40276 0.41141 0.41310 0.42076 0.42538 0.42589 0.42797 0.43362 0.44394 0.44537 0.46027 0.47902 0.48932 0.49387 0.50346 0.51385 0.52027 0.53627 0.54995 0.55819 0.57262 0.57855 0.59269 0.60010 0.62203 0.62754 0.63832 0.64739 0.65833 0.67187 0.69212 0.72073 0.73368 0.74215 0.75160 0.77615 0.78486 0.79726 0.82193 0.83857 0.85321 0.85422 0.87481 0.89072 0.90158 0.93177 0.94848 0.95980 0.96991 0.98619 0.99892 1.00712 1.03068 1.03673 1.04071 1.05003 1.06233 1.07032 1.08064 1.08467 1.09026 1.09464 1.11313 1.11810 1.14083 1.17455 1.17661 1.19501 1.21596 1.21913 1.25785 1.27828 1.32162 1.32646 1.34703 1.39440 1.44071 1.46191 1.47701 1.76791 1.79299 22.25483 22.40051 22.49064 22.51663 22.52290 22.56279 22.57242 22.57659 22.59807 22.63311 22.64605 22.65653 22.70449 22.71909 22.72284 22.76160 22.78776 22.79795 31.50663 41.54566 41.55836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H H -0.295701 -0.264442 -0.057105 0.547164 0.361998 0.243903 -0.401377 -0.454985 0.206415 -0.455175 0.436108 0.186290 -0.363037 -0.392044 -0.352975 -0.394077 -0.404364 -0.807873 -0.311718 -0.538410 -0.493557 0.221485 0.263017 0.231578 0.247899 0.219475 0.255770 0.231582 0.229916 0.237623 0.226731 0.225247 0.239921 0.239193 0.236350 0.226487 0.231437 0.241251 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 O O N C C C C C C C C C C C C C C C C C C -0.295701 -0.264442 -0.057105 0.547164 0.361998 0.243903 -0.179892 -0.191967 0.206415 -0.223598 0.436108 0.186290 -0.115138 -0.172569 -0.097205 -0.162495 -0.174449 -0.118272 -0.311718 0.177055 0.205618 0.00000 1.11759092e-01 -5.03518321e-01 1.60806267e-01 4.72384998e+02 -1.96092039e+01 2.22670051e+02 -5.29510008e-01 -4.09505447e+00 9.80948481e+01 -22.7910 -7.1369 -2.5345 -0.0007 0.0004 0.0005 3.6634 7.6818 20.6452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.5635 4.7473 20.4626 29.8179 47.5923 58.7961 91.5120 96.4984 127.4880 148.5853 157.1084 197.0883 198.6988 215.4204 226.3328 257.6900 282.0978 289.0666 330.8210 349.2857 354.2701 385.7048 401.0240 404.4117 428.0655 455.8165 488.1093 504.3779 545.1178 565.4648 606.4296 610.7301 637.5150 652.5608 705.8767 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