Gaussian 09 GINC-KIMIK2065 CBGUSER 000005391 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.6363999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19241.inp" -scrdir="/scratch/" chk=000005391.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005391 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 15 9 33 10 6 10 14 8 9 7 13 8 12 11 10 22 17 18 15 23 16 24 25 26 27 16 28 19 29 20 30 21 31 21 32 34 1.7203 1.426 0.9724 1.2344 1.4371 1.4024 1.4632 1.2897 1.4535 1.4095 1.4089 1.4914 1.4066 1.4915 1.5222 1.0951 1.3896 1.3897 1.3914 1.0883 1.3973 1.0872 1.0946 1.0943 1.0942 1.3881 1.0871 1.3948 1.086 1.395 1.0864 1.3947 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 10 8 4 4 7 6 6 8 5 5 7 2 2 2 5 5 10 3 3 4 8 8 17 7 7 15 6 6 16 4 4 4 25 25 26 1 1 12 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 10 14 14 9 7 13 13 8 12 12 7 11 11 5 10 22 10 22 22 4 9 9 17 18 18 15 23 23 16 24 24 25 26 27 26 27 27 12 16 16 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 34 34 106.8049 124.1315 117.8897 117.9117 118.2925 123.0362 119.4179 117.5412 122.3582 120.5347 117.0392 123.9506 117.1029 118.9425 114.7041 107.3727 105.4779 105.3798 112.8723 110.9864 123.6301 120.1578 116.1369 119.6217 119.6274 120.7509 120.5449 120.3863 119.0687 121.552 121.3295 117.081 110.3174 109.0316 111.008 110.7362 107.8148 107.9051 120.2152 120.129 119.653 120.0833 119.0705 120.8421 119.6281 122.3815 117.9569 119.6164 121.7016 118.6796 120.0041 120.0196 119.9748 120.0016 120.012 119.9864 119.999 120.0052 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 33 33 33 10 10 14 14 6 6 14 14 6 6 6 10 10 10 9 9 8 8 8 4 4 13 13 4 4 7 7 6 6 12 12 6 6 8 8 5 5 7 7 2 2 5 5 22 22 8 8 18 18 8 8 17 17 7 7 23 23 6 6 24 24 1 1 12 12 11 11 29 29 11 11 30 30 17 17 31 31 18 18 32 32 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 10 22 7 13 7 13 3 9 3 9 25 26 27 25 26 27 7 11 2 10 22 8 12 8 12 16 24 16 24 5 11 5 11 15 23 15 23 17 18 17 18 3 4 3 4 3 4 19 29 19 29 20 30 20 30 1 16 1 16 15 28 15 28 13 28 13 28 21 31 21 31 21 32 21 32 20 34 20 34 19 34 19 34 -43.0379 73.6938 -167.8804 32.1043 -148.6974 -150.9429 28.2554 -174.9775 8.1806 8.0704 -168.7716 41.3682 -80.4419 160.8177 -141.486 96.7039 -22.0365 0.7105 -178.5546 -168.2365 73.897 -47.3804 5.9142 -177.1738 -173.2983 3.6138 178.0704 0.3631 -2.6876 179.6051 -46.9905 132.2619 135.9955 -44.752 -2.2433 177.6382 174.8283 -5.2902 149.3011 -30.7127 -30.0023 149.9839 -17.3854 159.5736 105.3139 -77.7272 -132.1883 44.7707 179.9969 -2.1527 0.0109 177.8612 -179.9821 -0.5496 0.0039 179.4364 -179.6077 -0.2136 0.5093 179.9034 0.3255 -178.9449 178.126 -1.1445 -179.4398 -0.1824 1.1657 -179.577 -0.016 179.5252 -177.9609 1.5803 -0.0135 179.8918 -179.4632 0.4421 0.0065 179.9263 -179.5349 0.3849 0.0083 -179.9115 -179.897 0.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10849 LenP2D= 35240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00821 0.01010 0.01134 0.01164 0.01585 0.01716 0.01759 0.01796 0.01973 0.02048 0.02070 0.02125 0.02153 0.02157 0.02158 0.02159 0.02171 0.02179 0.02187 0.02193 0.02210 0.02219 0.02244 0.02667 0.02868 0.03794 0.07308 0.07675 0.07914 0.08038 0.09565 0.14105 0.15199 0.15889 0.15973 0.15998 0.15999 0.16000 0.16001 0.16004 0.16018 0.16041 0.16089 0.16473 0.19218 0.21006 0.21594 0.22001 0.22012 0.22568 0.23267 0.23961 0.24167 0.24597 0.24814 0.24970 0.24999 0.25747 0.27872 0.28892 0.30619 0.32089 0.32795 0.34284 0.34303 0.34340 0.34374 0.34802 0.35093 0.35135 0.35166 0.35235 0.35260 0.35271 0.35351 0.35492 0.36558 0.38399 0.40042 0.41289 0.42265 0.42317 0.42744 0.43578 0.44128 0.45441 0.46190 0.46408 0.46495 0.47137 0.47400 0.50127 0.52505 0.65948 0.85679 RFO step: Lambda=-7.05519414D-08. 1 2 0.00062050 0.00000027 0.00000017 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.43967 2.70609 1.88365 2.38856 2.70919 2.64397 2.80462 2.49291 2.79346 2.71226 2.68641 2.83542 2.68848 2.82707 2.92895 2.09589 2.68650 2.68736 2.64804 2.06618 2.65687 2.06686 2.08139 2.08956 2.07999 2.66396 2.06644 2.66842 2.06979 2.66174 2.06812 2.67105 2.07026 2.67667 2.07023 2.07061 1.87921 2.15316 2.08183 2.04336 2.06741 2.13385 2.06472 2.08309 2.13605 2.07075 2.07638 2.14827 2.04897 2.08581 1.94902 1.92120 1.85476 1.85320 1.95676 1.93010 2.14898 2.10991 2.02377 2.12914 2.07751 2.07583 2.10282 2.08102 2.09935 2.11918 2.08707 2.07673 1.91272 1.95105 1.87980 1.91373 1.92239 1.88371 2.08309 2.08029 2.11980 2.07007 2.10633 2.10671 2.10237 2.09542 2.08514 2.10302 2.06318 2.11696 2.09779 2.09006 2.09533 2.09862 2.09063 2.09394 2.08870 2.09696 2.09753 -1.50419 0.54966 2.64019 0.79185 -2.40943 -2.45836 0.62355 3.11928 -0.05707 0.08407 -3.09227 0.68768 -1.43775 2.77901 -2.55576 1.60200 -0.46443 -0.02788 3.09646 -2.88204 1.30685 -0.80275 -0.02893 3.11768 -3.11024 0.03638 -3.11537 0.04823 -0.03168 3.13193 -0.74687 2.41232 2.38968 -0.73431 -0.01347 3.12866 3.13296 -0.00809 2.69213 -0.40866 -0.46607 2.71632 -0.26690 2.90860 1.84539 -1.26229 -2.31110 0.86441 -3.10616 0.01134 -0.00532 3.11217 3.11198 -0.02214 0.00992 -3.12419 3.13110 -0.01553 -0.01104 3.12552 0.00306 -3.12451 3.12277 -0.00480 -3.12576 0.00181 0.02085 -3.13476 -0.00322 3.13258 -3.12085 0.01494 -0.00600 3.13431 3.12789 -0.01499 0.00724 -3.13677 -3.12854 0.01064 -0.00265 3.14136 3.14023 0.00105 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00004 0.00010 0.00007 0.00001 -0.00006 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00006 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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0.00004 0.00001 -0.00001 -0.00005 -0.00008 -0.00009 -0.00010 -0.00011 0.00003 -0.00003 0.00008 0.00002 0.00000 0.00007 0.00002 0.00008 -0.00001 -0.00001 -0.00012 -0.00012 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00009 -0.00009 -0.00012 -0.00003 -0.00012 0.00006 0.00015 0.00007 0.00016 0.00004 0.00000 -0.00012 0.00002 -0.00002 -0.00020 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00016 0.00003 0.00002 -0.00006 -0.00013 0.00003 0.00003 -0.00007 -0.00001 0.00004 -0.00003 0.00007 -0.00008 0.00001 -0.00001 0.00003 0.00021 -0.00012 -0.00026 0.00015 -0.00011 0.00003 0.00008 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00003 0.00000 -0.00009 -0.00013 0.00004 0.00008 0.00005 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 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0.00024 -0.00018 -0.00015 -0.00005 0.00007 0.00017 0.00011 0.00013 -0.00010 -0.00008 -0.00012 -0.00013 -0.00007 -0.00008 0.00008 -0.00005 0.00015 0.00003 -0.00002 0.00010 -0.00001 0.00011 0.00001 0.00003 -0.00009 -0.00008 0.00004 0.00001 0.00003 0.00000 -0.00007 -0.00001 -0.00008 -0.00002 0.00004 -0.00002 0.00007 0.00001 3.43960 2.70603 1.88364 2.38860 2.70909 2.64397 2.80474 2.49299 2.79365 2.71232 2.68642 2.83535 2.68849 2.82703 2.92881 2.09588 2.68649 2.68738 2.64803 2.06618 2.65685 2.06687 2.08137 2.08955 2.07997 2.66397 2.06644 2.66841 2.06980 2.66172 2.06812 2.67105 2.07026 2.67667 2.07022 2.07061 1.87923 2.15322 2.08186 2.04328 2.06732 2.13391 2.06471 2.08304 2.13612 2.07076 2.07630 2.14841 2.04896 2.08571 1.94903 1.92122 1.85488 1.85314 1.95657 1.93021 2.14891 2.10986 2.02390 2.12907 2.07758 2.07584 2.10284 2.08099 2.09936 2.11921 2.08705 2.07672 1.91265 1.95095 1.87978 1.91379 1.92245 1.88377 2.08310 2.08029 2.11978 2.07008 2.10631 2.10671 2.10238 2.09538 2.08518 2.10300 2.06315 2.11700 2.09778 2.09007 2.09532 2.09862 2.09063 2.09394 2.08870 2.09694 2.09754 -1.50477 0.54902 2.63977 0.79155 -2.40989 -2.45878 0.62296 3.11897 -0.05695 0.08388 -3.09204 0.68713 -1.43826 2.77850 -2.55642 1.60138 -0.46506 -0.02852 3.09721 -2.88179 1.30711 -0.80247 -0.02883 3.11737 -3.10996 0.03624 -3.11521 0.04832 -0.03168 3.13185 -0.74641 2.41136 2.39056 -0.73486 -0.01327 3.12881 3.13277 -0.00833 2.69178 -0.40924 -0.46508 2.71709 -0.26644 2.90865 1.84585 -1.26225 -2.31086 0.86423 -3.10631 0.01129 -0.00526 3.11234 3.11210 -0.02201 0.00983 -3.12428 3.13098 -0.01566 -0.01111 3.12544 0.00314 -3.12456 3.12292 -0.00478 -3.12579 0.00191 0.02085 -3.13465 -0.00320 3.13260 -3.12094 0.01486 -0.00596 3.13432 3.12791 -0.01499 0.00716 -3.13678 -3.12862 0.01062 -0.00260 3.14134 3.14030 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.002353 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577613e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 15 9 33 10 6 10 14 8 9 7 13 8 12 11 10 22 17 18 15 23 16 24 25 26 27 16 28 19 29 20 30 21 31 21 32 34 1.8202 1.432 0.9968 1.264 1.4336 1.3991 1.4841 1.3192 1.4782 1.4353 1.4216 1.5004 1.4227 1.496 1.5499 1.1091 1.4216 1.4221 1.4013 1.0934 1.406 1.0937 1.1014 1.1057 1.1007 1.4097 1.0935 1.4121 1.0953 1.4085 1.0944 1.4135 1.0955 1.4164 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 6 6 10 8 4 4 7 6 6 8 5 5 7 2 2 2 5 5 10 3 3 4 8 8 17 7 7 15 6 6 16 4 4 4 25 25 26 1 1 12 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 10 14 14 9 7 13 13 8 12 12 7 11 11 5 10 22 10 22 22 4 9 9 17 18 18 15 23 23 16 24 24 25 26 27 26 27 27 12 16 16 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 34 34 107.6707 123.3671 119.2802 117.0762 118.4536 122.2606 118.2998 119.3523 122.3865 118.6451 118.9678 123.0868 117.3976 119.5083 111.6705 110.0766 106.2697 106.1806 112.1143 110.5866 123.1274 120.8889 115.9534 121.9907 119.0325 118.9364 120.4826 119.2336 120.2838 121.4199 119.5805 118.9879 109.591 111.7869 107.7043 109.6488 110.1449 107.9285 119.352 119.1916 121.4558 118.6061 120.6836 120.7054 120.4571 120.0588 119.4698 120.4941 118.2114 121.2931 120.1943 119.7516 120.0533 120.2418 119.7841 119.974 119.6734 120.1469 120.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 33 33 33 10 10 14 14 6 6 14 14 6 6 6 10 10 10 9 9 8 8 8 4 4 13 13 4 4 7 7 6 6 12 12 6 6 8 8 5 5 7 7 2 2 5 5 22 22 8 8 18 18 8 8 17 17 7 7 23 23 6 6 24 24 1 1 12 12 11 11 29 29 11 11 30 30 17 17 31 31 18 18 32 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 10 22 7 13 7 13 3 9 3 9 25 26 27 25 26 27 7 11 2 10 22 8 12 8 12 16 24 16 24 5 11 5 11 15 23 15 23 17 18 17 18 3 4 3 4 3 4 19 29 19 29 20 30 20 30 1 16 1 16 15 28 15 28 13 28 13 28 21 31 21 31 21 32 21 32 20 34 20 34 19 34 19 -86.1839 31.493 151.2719 45.3694 -138.0502 -140.8535 35.7269 178.7214 -3.2697 4.8169 -177.1743 39.4012 -82.3768 159.2257 -146.4343 91.7877 -26.6098 -1.5976 177.4138 -165.129 74.8767 -45.9941 -1.6578 178.6298 -178.2034 2.0842 -178.4974 2.7636 -1.8149 179.4461 -42.7928 138.2158 136.9188 -42.0727 -0.772 179.259 179.5056 -0.4635 154.2479 -23.4147 -26.7039 155.6335 -15.2925 166.6506 105.7333 -72.3237 -132.416 49.5271 -177.9698 0.6496 -0.305 178.3144 178.3034 -1.2684 0.5686 -179.0032 179.3987 -0.8897 -0.6326 179.079 0.1754 -179.0214 178.9217 -0.2751 -179.093 0.1037 1.1949 -179.6084 -0.1843 179.4835 -178.8117 0.856 -0.3437 179.5829 179.2147 -0.8587 0.4146 -179.7239 -179.2521 0.6094 -0.1517 179.9868 179.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.822950 0.000000 8.098947 2.610395 0.000000 5.986336 3.637577 2.325552 0.000000 6.254571 2.424564 3.206718 3.029327 0.000000 4.550534 4.260839 3.643257 1.437058 3.101943 0.000000 4.013956 4.218272 4.260315 2.502089 2.456850 1.409525 0.000000 5.164985 3.595570 3.967686 2.994389 1.289711 2.541905 1.491410 0.000000 6.542093 1.426022 2.393489 2.482858 1.453451 2.890458 2.811895 2.356445 0.000000 6.883733 2.376298 1.234430 1.402427 2.367077 2.508697 3.061747 2.934678 1.522171 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AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.893983 0.000000 8.219588 2.722004 0.000000 6.074507 3.704996 2.342675 0.000000 6.392890 2.408143 3.292910 3.023235 0.000000 4.642159 4.265165 3.656968 1.433643 3.108197 0.000000 4.123314 4.243427 4.336165 2.512364 2.480462 1.435269 0.000000 5.298606 3.611920 4.083708 3.004895 1.319193 2.572604 1.500438 0.000000 6.632704 1.431999 2.451817 2.501591 1.478236 2.873608 2.843139 2.404926 0.000000 6.978133 2.444735 1.263973 1.399129 2.421657 2.493860 3.108434 3.017447 1.549935 0.000000 5.592875 4.794731 5.297868 4.302914 2.407207 3.814954 2.588557 1.496020 3.775807 4.366034 0.000000 2.788761 5.387940 5.728940 3.789986 3.639571 2.457999 1.422684 2.518539 4.062990 4.482831 3.066260 0.000000 4.098224 5.439021 4.711033 2.451257 4.490474 1.421586 2.466006 3.859788 4.119808 3.658614 4.971117 2.814490 0.000000 6.880985 4.889805 2.779688 1.484139 4.381793 2.517789 3.760993 4.325777 3.866038 2.459792 5.456086 4.901972 2.939421 0.000000 1.820194 6.322463 6.419225 4.254464 4.850699 2.822094 2.451577 3.812182 4.990587 5.189636 4.423363 1.401285 2.421133 5.108986 0.000000 2.793450 6.369891 6.013855 3.754130 5.218557 2.466066 2.858780 4.358528 5.039651 4.879841 5.233995 2.452053 1.405957 4.307404 1.409708 0.000000 5.248700 6.081860 6.187122 4.842958 3.677965 4.186425 3.045539 2.551979 4.933150 5.246054 1.421635 3.147742 5.089736 5.759884 4.292118 5.151199 0.000000 6.705554 4.953146 5.893831 5.375039 2.836738 5.056022 3.842659 2.515028 4.292561 5.123000 1.422088 4.284797 6.281354 6.569725 5.676003 6.556504 2.449433 0.000000 6.108599 7.229260 7.409006 6.206651 4.834069 5.592539 4.444004 3.842288 6.192237 6.550415 2.459698 4.383879 6.446928 7.050662 5.452135 6.403277 1.412070 2.825605 0.000000 7.392026 6.307867 7.165277 6.627910 4.227682 6.266584 5.019948 3.814951 5.692923 6.450691 2.457479 5.255055 7.419718 7.724607 6.591638 7.574993 2.824880 1.408532 2.446714 0.000000 7.131785 7.331018 7.843550 6.988131 5.059321 6.496536 5.268054 4.338861 6.515435 7.073550 2.843568 5.300572 7.496050 7.940002 6.500928 7.514149 2.449370 2.449469 1.413457 1.416433 0.000000 5.933278 2.042212 3.236634 2.734756 2.156313 2.672220 2.643681 2.667797 1.109098 2.200295 4.097328 3.610690 3.678084 4.144919 4.375247 4.430060 5.174745 4.724864 6.482496 6.126088 6.889359 0.000000 2.916516 5.760265 6.426287 4.681691 3.858931 3.448881 2.176889 2.707216 4.546159 5.199557 2.785002 1.093374 3.907837 5.857345 2.168943 3.440206 2.823531 3.805666 3.848432 4.611911 4.633706 4.144689 0.000000 4.952728 5.839588 4.732821 2.659959 5.212637 2.179964 3.457165 4.747322 4.632027 3.885379 5.915431 3.908181 1.093734 2.643404 3.410542 2.159497 6.038230 7.210635 7.389209 8.370785 8.454088 4.242266 5.001519 0.000000 6.566506 5.744012 3.740467 2.124151 4.828755 2.676038 3.808866 4.492871 4.588182 3.314305 5.414956 4.778782 2.876469 1.101423 4.880671 4.079411 5.441013 6.636931 6.662857 7.668786 7.685876 4.830341 5.725143 2.636201 0.000000 7.105312 5.287254 3.241894 2.154889 5.141699 3.002501 4.393767 5.134568 4.372354 3.015625 6.366933 5.411021 3.012619 1.105750 5.392000 4.371689 6.693409 7.491707 8.019900 8.695079 8.933817 4.461474 6.436434 2.352991 1.804124 0.000000 7.876885 4.851450 2.338179 2.099459 4.538494 3.386090 4.462009 4.706393 4.049474 2.519156 5.760356 5.722263 4.008065 1.100684 6.086109 5.374251 6.146393 6.724948 7.359909 7.848679 8.134807 4.568976 6.598350 3.732377 1.805456 1.784235 0.000000 2.928622 7.317693 6.868128 4.628043 6.294846 3.457573 3.952286 5.451912 6.029735 5.794494 6.294659 3.441942 2.177518 4.960061 2.181133 1.093515 6.119323 7.621678 7.309760 8.601684 8.469967 5.365571 4.341422 2.494081 4.670922 4.837802 6.056828 0.000000 4.641261 6.346281 6.122775 4.452425 4.022438 3.667300 2.733204 2.781410 5.056618 5.135065 2.186448 2.730617 4.357165 5.212000 3.627498 4.358774 1.095283 3.445692 2.171485 3.919954 3.437490 5.198403 2.691288 5.272281 4.745689 6.094573 5.723694 5.265182 0.000000 7.217369 4.230473 5.559878 5.399801 2.503640 5.233493 4.117698 2.687643 3.848000 4.879628 2.165984 4.709887 6.529711 6.674357 6.107062 6.913162 3.432191 1.094400 3.919742 2.187014 3.449423 4.334990 4.309752 7.410802 6.916699 7.538526 6.758072 7.993544 4.338955 0.000000 6.221144 8.201866 8.180129 6.818424 5.794605 6.144459 5.095699 4.723846 7.094221 7.321198 3.449668 4.885074 6.829971 7.513818 5.751315 6.672922 2.174735 3.921095 1.095534 3.441050 2.179230 7.344427 4.389422 7.737109 6.980923 8.467546 7.862676 7.478434 2.494599 5.015161 0.000000 8.332064 6.719526 7.790591 7.493720 4.882932 7.210128 5.971498 4.685960 6.310303 7.166613 3.447883 6.225999 8.404556 8.615950 7.578487 8.580265 3.920395 2.171891 3.440054 1.095518 2.181043 6.780334 5.541369 9.348013 8.627332 9.583166 8.668035 9.614411 5.015464 2.521249 4.347568 0.000000 8.608821 0.996787 2.218296 3.796234 2.795703 4.638216 4.756095 4.046762 1.977566 2.408512 5.152632 6.020017 5.848703 4.767887 6.959444 6.910950 6.396062 5.277071 7.503780 6.575586 7.586979 2.827057 6.434556 6.143233 5.661287 5.207495 4.507639 7.856678 6.658422 4.571757 8.460289 6.958605 0.000000 7.918637 8.361396 8.873812 8.052512 6.127444 7.561676 6.338675 5.434521 7.591666 8.142248 3.939285 6.293425 8.522762 8.955384 7.437282 8.483715 3.442394 3.442041 2.180387 2.183418 1.095720 7.974718 5.573163 9.478857 8.652817 9.963919 9.122899 9.403450 4.341232 4.357725 2.512418 2.514593 8.592833 0.000000 0.2774554 0.2637128 0.1584641 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 62607 LenC2= 10805 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.92D-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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.91655549563 -1335.74856414749 0.167991348143 -1336.08632532452 -0.337761177025 -1336.16722533153 -0.080900007013 -1336.26195476236 -0.094729430833 -1336.26866806981 -0.006713307444 -1336.26995279792 -0.001284728116 -1336.27018893731 -0.000236139391 -1336.27022152052 -0.000032583203 -1336.27022335441 -0.000001833891 -1336.27043167064 -0.000208316231 -1336.27043550739 -0.000003836754 -1336.27043298369 0.000002523708 -1336.27043592352 -0.000002939837 -1336.27043601925 -0.000000095725 -1336.27043602097 -0.000000001718 -1336.27043602116 -0.000000000195 -1336.27043602113 0.000000000030 -1336.27043602114 -0.000000000006 -1336.27043602 19 1.331942127321e+03 -6.601180120266e+03 2.199861686347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81630528e-01 1.59065144e+00 9.93946040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019480382 0.037776681 -0.016071670 -0.005866187 0.008233327 -0.019280237 0.015333649 -0.024382412 0.020696996 -0.014666885 0.007718670 0.000553743 0.005881743 -0.030016192 -0.011892275 0.015901768 -0.010179652 0.001885523 -0.015796867 -0.010412649 -0.003738203 -0.012528510 0.013965529 0.006851638 0.004243278 0.002228244 -0.003505169 0.000442605 0.021415023 -0.004125166 0.029926974 0.005292335 -0.010195071 -0.003788973 0.002284650 -0.002348219 0.008571931 0.005443341 0.001766170 0.003456589 0.000142372 0.004910531 0.006513872 -0.025252500 0.005674212 0.014155867 0.003221069 0.008526588 -0.005657419 0.011688022 0.014788658 -0.011536311 -0.013495603 -0.010667089 -0.003672046 0.006438626 0.008474857 -0.004888165 -0.007468231 -0.005187393 -0.013600837 0.000988407 0.004169067 0.003099085 0.006524005 -0.005003978 -0.004021520 -0.002488875 0.000155650 0.003621821 -0.002099170 0.002404461 -0.000852768 0.004859114 0.002560345 0.008294126 0.003859184 0.002389227 -0.001414851 -0.006191311 -0.002828449 0.001455029 0.004944452 0.000374574 0.006394733 0.002985082 -0.000334763 0.006825173 -0.001677490 -0.002494675 -0.002007237 0.003944131 0.004706677 -0.003990683 -0.003826391 -0.003048344 -0.003802925 -0.016770208 0.008212387 -0.006545679 0.000308417 0.001619397 0.037776681 0.010454668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.29017649080 -1336.29018669828 -0.000010207482 -1336.29018569775 0.000001000536 -1336.29018687687 -0.000001179121 -1336.29018689429 -0.000000017426 -1336.29018690056 -0.000000006268 -1336.29018690118 -0.000000000616 -1336.29018690122 -0.000000000041 -1336.29018690121 0.000000000010 -1336.29018690 9 1.330746572766e+03 -6.548264089593e+03 2.174082783233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719821 -18.765727 -18.758744 -14.073514 -14.010393 -10.022997 -9.993864 -9.989586 -9.988864 -9.971957 -9.957014 -9.948600 -9.948207 -9.945797 -9.945307 -9.929568 -9.919991 -9.919023 -9.917811 -9.915676 -9.912553 -9.198795 -7.024661 -7.010793 -7.010396 -0.985448 -0.938425 -0.901744 -0.860898 -0.830754 -0.787285 -0.781130 -0.729537 -0.706633 -0.699992 -0.685237 -0.679717 -0.635384 -0.614062 -0.586870 -0.567274 -0.557141 -0.537669 -0.517914 -0.506002 -0.481018 -0.468100 -0.464812 -0.454794 -0.439729 -0.431952 -0.424947 -0.416660 -0.413974 -0.404662 -0.392152 -0.384383 -0.382048 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0.75067 0.55278 0.91489 0.90477 0.80644 0.16935 0.01358 0.22026 1.17424 0.81435 0.73489 0.71555 0.89286 0.99066 0.80668 0.15297 0.23280 0.12337 1.17447 0.81396 0.74584 0.67180 0.90346 0.80964 0.82909 0.02031 -0.03102 0.20288 1.17438 0.81405 0.75306 0.55383 0.88578 0.94476 0.78463 0.01776 0.14158 0.16705 1.17439 0.81397 0.75246 0.56447 0.92327 0.85937 0.82743 0.08972 0.19680 0.16444 1.17440 0.81398 0.75472 0.56983 0.91515 0.85528 0.83471 0.04168 0.18880 0.22626 1.17441 0.81414 0.75488 0.52478 0.90859 0.86097 0.83730 0.00748 0.15132 0.20112 1.17441 0.81412 0.75501 0.53340 0.92016 0.86075 0.82456 0.05684 0.15365 0.13600 1.17444 0.81414 0.75742 0.53792 0.93350 0.84489 0.81729 0.14572 0.08404 0.12687 0.51001 0.22410 0.50904 0.19115 0.51396 0.23410 0.51063 0.24903 0.51045 0.25474 0.50358 0.21320 0.51050 0.22579 0.51588 0.23237 0.51032 0.20936 0.51566 0.25376 0.51537 0.25246 0.47297 0.15567 0.51543 0.25163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.039965 -0.406467 -0.249487 -0.209236 -0.025620 0.258322 0.222139 -0.018804 -0.276502 0.098840 0.317277 -0.331303 -0.321107 -0.638392 -0.140434 -0.236887 -0.366309 -0.374803 -0.234973 -0.228910 -0.236230 0.265888 0.299805 0.251943 0.240338 0.234811 0.283226 0.263714 0.251751 0.280324 0.230576 0.232177 0.371362 0.232934 0.00000 -5.81405644e-02 1.53708281e+00 1.26066411e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1478 3.9069 3.2043 5.0550 -112.2529 -140.9315 -130.8914 14.5235 5.4144 1.8783 15.7724 -12.9062 -2.8661 14.5235 5.4144 1.8783 -46.3269 -101.5954 45.1610 -10.6088 -5.1326 38.1523 -0.7397 -16.9564 19.4700 -9.3626 -3928.5150 -3941.3911 -877.9053 207.2834 -3.8217 102.2191 141.1244 57.4759 49.4131 -1364.4275 -846.0963 -859.5405 90.0684 23.8208 -3.5330 0 -1336.2901869 8.532E-9 2.404E-5 11.7263846,-9.5954789,-2.1309056,10.7978568,4.025506,1.396453 C01 [X(C16H13Cl1N2O2)] -0.0581406 1.5370828 1.2606641 @ 0.000013872 -0.000015015 -0.000000863 0.000003947 -0.000021128 0.000035304 0.000004106 0.000024645 -0.000009070 -0.000011998 0.000037605 -0.000016644 -0.000041418 -0.000042817 0.000036433 0.000025365 -0.000021392 0.000019477 -0.000010684 -0.000017916 0.000011023 -0.000022888 0.000098518 -0.000089731 0.000125245 -0.000014953 -0.000002163 -0.000058052 -0.000044810 -0.000008858 -0.000006425 -0.000026277 0.000042896 -0.000016421 0.000006501 0.000010004 -0.000007955 0.000005434 -0.000003468 0.000023414 -0.000001920 0.000036895 -0.000002614 -0.000002601 -0.000007476 0.000005373 -0.000000821 -0.000002923 0.000017998 -0.000007584 -0.000016292 0.000001408 0.000004245 -0.000002635 -0.000001091 0.000012036 -0.000002768 0.000002544 0.000004578 -0.000003874 0.000000844 0.000003888 -0.000001183 -0.000025041 -0.000000642 0.000009186 0.000005392 -0.000002074 -0.000002940 0.000002936 -0.000003707 0.000003045 -0.000003025 -0.000000799 -0.000006159 -0.000004939 -0.000006574 -0.000005852 -0.000009984 0.000004138 0.000005929 0.000003596 -0.000004486 -0.000002564 0.000004292 0.000009009 -0.000003590 -0.000003569 0.000001461 0.000001979 -0.000002382 0.000005669 -0.000007516 -0.000001731 0.000004946 0.000000656 -0.000010459 0.000005705 -0.000012265 0.000000345 0.000007138 -0.000003992 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000005391 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12106.inp" -scrdir="/scratch/" chk=000005391-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005391 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000193 0.000053 0.036991 0.011128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.110702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.1444981617 244 568 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.893983 0.000000 8.219589 2.722003 0.000000 6.074507 3.704995 2.342675 0.000000 6.392890 2.408144 3.292911 3.023235 0.000000 4.642160 4.265165 3.656968 1.433644 3.108197 0.000000 4.123313 4.243428 4.336165 2.512364 2.480463 1.435268 0.000000 5.298606 3.611920 4.083708 3.004896 1.319193 2.572605 1.500438 0.000000 6.632705 1.431998 2.451817 2.501591 1.478236 2.873609 2.843139 2.404926 0.000000 6.978133 2.444735 1.263973 1.399129 2.421657 2.493860 3.108434 3.017448 1.549936 0.000000 5.592875 4.794731 5.297868 4.302915 2.407207 3.814954 2.588558 1.496021 3.775807 4.366034 0.000000 2.788761 5.387940 5.728940 3.789987 3.639571 2.457999 1.422684 2.518539 4.062990 4.482831 3.066260 0.000000 4.098224 5.439021 4.711033 2.451257 4.490474 1.421587 2.466006 3.859788 4.119809 3.658614 4.971118 2.814490 0.000000 6.880986 4.889806 2.779689 1.484139 4.381794 2.517789 3.760993 4.325777 3.866038 2.459792 5.456087 4.901973 2.939421 0.000000 1.820194 6.322463 6.419225 4.254464 4.850699 2.822094 2.451576 3.812182 4.990587 5.189635 4.423364 1.401285 2.421133 5.108986 0.000000 2.793450 6.369891 6.013855 3.754130 5.218556 2.466065 2.858780 4.358528 5.039651 4.879841 5.233995 2.452053 1.405957 4.307404 1.409707 0.000000 5.248700 6.081860 6.187122 4.842958 3.677965 4.186424 3.045540 2.551979 4.933151 5.246054 1.421635 3.147742 5.089736 5.759885 4.292118 5.151200 0.000000 6.705554 4.953146 5.893831 5.375039 2.836738 5.056022 3.842660 2.515028 4.292561 5.123001 1.422088 4.284797 6.281355 6.569726 5.676004 6.556504 2.449433 0.000000 6.108599 7.229261 7.409006 6.206652 4.834069 5.592539 4.444005 3.842289 6.192238 6.550415 2.459698 4.383879 6.446928 7.050663 5.452136 6.403278 1.412070 2.825605 0.000000 7.392026 6.307867 7.165278 6.627911 4.227682 6.266584 5.019948 3.814951 5.692923 6.450691 2.457478 5.255055 7.419718 7.724608 6.591638 7.574993 2.824880 1.408532 2.446714 0.000000 7.131785 7.331018 7.843550 6.988131 5.059321 6.496536 5.268055 4.338861 6.515435 7.073550 2.843567 5.300572 7.496050 7.940003 6.500929 7.514149 2.449370 2.449469 1.413457 1.416432 0.000000 5.933278 2.042212 3.236633 2.734756 2.156313 2.672220 2.643680 2.667797 1.109098 2.200295 4.097328 3.610689 3.678084 4.144919 4.375246 4.430060 5.174745 4.724864 6.482496 6.126088 6.889358 0.000000 2.916516 5.760265 6.426287 4.681691 3.858932 3.448881 2.176889 2.707216 4.546159 5.199557 2.785003 1.093373 3.907837 5.857346 2.168943 3.440205 2.823532 3.805667 3.848433 4.611912 4.633706 4.144689 0.000000 4.952728 5.839587 4.732821 2.659959 5.212636 2.179963 3.457164 4.747321 4.632027 3.885378 5.915430 3.908181 1.093734 2.643404 3.410541 2.159496 6.038230 7.210635 7.389209 8.370785 8.454088 4.242265 5.001519 0.000000 6.566507 5.744012 3.740467 2.124151 4.828756 2.676038 3.808866 4.492872 4.588182 3.314305 5.414957 4.778783 2.876470 1.101423 4.880671 4.079412 5.441013 6.636931 6.662857 7.668786 7.685876 4.830341 5.725143 2.636202 0.000000 7.105313 5.287254 3.241893 2.154889 5.141699 3.002502 4.393766 5.134568 4.372354 3.015625 6.366934 5.411021 3.012619 1.105749 5.392000 4.371689 6.693409 7.491707 8.019900 8.695079 8.933817 4.461474 6.436434 2.352992 1.804124 0.000000 7.876886 4.851449 2.338179 2.099459 4.538494 3.386090 4.462009 4.706394 4.049474 2.519156 5.760356 5.722263 4.008065 1.100685 6.086109 5.374251 6.146393 6.724948 7.359910 7.848679 8.134807 4.568976 6.598350 3.732377 1.805456 1.784235 0.000000 2.928623 7.317693 6.868127 4.628043 6.294846 3.457573 3.952285 5.451913 6.029735 5.794494 6.294660 3.441943 2.177518 4.960060 2.181133 1.093515 6.119324 7.621679 7.309761 8.601684 8.469968 5.365571 4.341422 2.494081 4.670922 4.837802 6.056828 0.000000 4.641261 6.346281 6.122775 4.452425 4.022438 3.667300 2.733204 2.781410 5.056618 5.135064 2.186448 2.730617 4.357165 5.211999 3.627498 4.358773 1.095284 3.445692 2.171485 3.919954 3.437491 5.198403 2.691289 5.272280 4.745688 6.094572 5.723693 5.265182 0.000000 7.217369 4.230473 5.559878 5.399801 2.503641 5.233493 4.117698 2.687643 3.848000 4.879629 2.165984 4.709887 6.529712 6.674357 6.107062 6.913162 3.432191 1.094400 3.919743 2.187015 3.449423 4.334990 4.309753 7.410802 6.916699 7.538525 6.758072 7.993544 4.338956 0.000000 6.221144 8.201866 8.180130 6.818425 5.794605 6.144459 5.095700 4.723846 7.094222 7.321198 3.449668 4.885074 6.829972 7.513819 5.751316 6.672922 2.174735 3.921095 1.095534 3.441050 2.179230 7.344427 4.389423 7.737109 6.980924 8.467546 7.862676 7.478435 2.494600 5.015161 0.000000 8.332064 6.719526 7.790591 7.493721 4.882932 7.210128 5.971498 4.685959 6.310303 7.166613 3.447882 6.225999 8.404556 8.615951 7.578487 8.580265 3.920395 2.171891 3.440054 1.095518 2.181043 6.780333 5.541370 9.348013 8.627332 9.583166 8.668035 9.614412 5.015465 2.521249 4.347568 0.000000 8.608821 0.996786 2.218296 3.796234 2.795703 4.638216 4.756095 4.046762 1.977565 2.408513 5.152632 6.020017 5.848703 4.767888 6.959443 6.910949 6.396062 5.277071 7.503780 6.575586 7.586979 2.827057 6.434556 6.143233 5.661288 5.207495 4.507639 7.856678 6.658422 4.571757 8.460290 6.958605 0.000000 7.918637 8.361396 8.873813 8.052513 6.127444 7.561675 6.338675 5.434521 7.591665 8.142248 3.939284 6.293425 8.522763 8.955384 7.437282 8.483715 3.442394 3.442040 2.180387 2.183417 1.095720 7.974717 5.573163 9.478857 8.652817 9.963919 9.122899 9.403451 4.341232 4.357724 2.512418 2.514593 8.592832 0.000000 C16H13ClN2O2 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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,11,15,7,6,8,9,10,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,21.1/rA:34ClOO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s5;s3s4s9;s8;s7;s6;s4;s1s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774554 0.2637128 0.1584641 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= 12246 NPrTT= 62607 LenC2= 10805 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.92D-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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.96054261388 -1335.79268750267 0.167855111209 -1336.12288357965 -0.330196076980 -1336.21255846333 -0.089674883674 -1336.28399166250 -0.071433199172 -1336.28911859926 -0.005126936755 -1336.28986764509 -0.000749045830 -1336.29005122151 -0.000183576424 -1336.29008557811 -0.000034356603 -1336.29008753841 -0.000001960301 -1336.29017186848 -0.000084330062 -1336.29017460270 -0.000002734219 -1336.29017163796 0.000002964739 -1336.29017540837 -0.000003770409 -1336.29017552257 -0.000000114207 -1336.29017552523 -0.000000002660 -1336.29017552553 -0.000000000303 -1336.29017552550 0.000000000032 -1336.29017552555 -0.000000000051 -1336.29017553 19 1.330746887555e+03 -6.548264712761e+03 2.174083151519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.85D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.32D+02 1.93D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.11D-01 1.12D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.47D-04 1.66D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D-07 3.30D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.57D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.07D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.277 -8.056 241.989 2.917 15.560 131.453 480.444 -57.244 488.105 3.946 56.539 243.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4365S 2017-04-14T04:59:56.000+02:00 -100.71982 -18.76571 -18.75875 -14.07351 -14.01039 -10.02298 -9.99386 -9.98958 -9.98886 -9.97195 -9.95701 -9.94860 -9.94820 -9.94579 -9.94531 -9.92956 -9.91998 -9.91902 -9.91781 -9.91567 -9.91254 -9.19879 -7.02466 -7.01079 -7.01039 -0.98544 -0.93843 -0.90174 -0.86090 -0.83075 -0.78728 -0.78113 -0.72953 -0.70663 -0.69999 -0.68523 -0.67971 -0.63538 -0.61406 -0.58687 -0.56727 -0.55714 -0.53767 -0.51791 -0.50600 -0.48102 -0.46810 -0.46481 -0.45479 -0.43973 -0.43195 -0.42495 -0.41666 -0.41397 -0.40466 -0.39215 -0.38438 -0.38205 -0.37665 -0.37458 -0.36269 -0.35829 -0.34933 -0.34411 -0.32189 -0.31761 -0.31077 -0.30605 -0.28591 -0.28546 -0.26750 -0.26461 -0.24612 -0.23728 -0.23488 -0.22790 -0.22180 -0.21385 -0.10332 -0.07885 -0.06979 -0.04692 -0.04094 -0.03187 -0.00535 0.05282 0.06251 0.06772 0.08105 0.08671 0.09213 0.09820 0.10857 0.11883 0.12235 0.12785 0.13050 0.13566 0.14483 0.14673 0.14965 0.15665 0.16708 0.17096 0.17767 0.18251 0.19687 0.19826 0.20248 0.21257 0.22083 0.22988 0.23835 0.24054 0.24887 0.25846 0.26516 0.27051 0.27613 0.28128 0.28975 0.29451 0.29745 0.30979 0.32013 0.32677 0.33005 0.33594 0.33998 0.34816 0.35151 0.35535 0.35801 0.36262 0.36974 0.37426 0.37844 0.38160 0.38947 0.39517 0.40429 0.40911 0.41964 0.42297 0.42970 0.43487 0.43719 0.45059 0.45478 0.46210 0.46999 0.48661 0.49264 0.50433 0.51333 0.51813 0.52888 0.55399 0.55682 0.57836 0.58878 0.59078 0.60260 0.61005 0.61725 0.62237 0.63887 0.64767 0.65882 0.66730 0.67955 0.68156 0.69072 0.71594 0.71869 0.73508 0.76692 0.77911 0.79301 0.81477 0.82613 0.85045 0.86144 0.87313 0.88893 0.89688 0.90719 0.91474 0.92799 0.94073 0.94583 0.95241 0.96207 0.97500 1.00094 1.01167 1.04230 1.04745 1.06883 1.08149 1.08754 1.10309 1.11694 1.12503 1.15181 1.16857 1.18987 1.21386 1.23415 1.26472 1.28710 1.32650 1.33597 1.42568 1.47403 1.48646 1.51965 1.64893 1.74262 5.86017 5.89286 5.89468 8.80416 22.24180 22.39254 22.43525 22.50452 22.52676 22.54430 22.54893 22.55877 22.57232 22.61935 22.65657 22.67319 22.67566 22.69618 22.75501 22.76808 31.50974 31.55040 41.52254 41.54369 217.70827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.039879 -0.406492 -0.249521 -0.208963 -0.025527 0.258121 0.222182 -0.018901 -0.276617 0.098917 0.317375 -0.331256 -0.321098 -0.638509 -0.140621 -0.236875 -0.366226 -0.374771 -0.235028 -0.228977 -0.236230 0.265947 0.299774 0.251951 0.240370 0.234839 0.283239 0.263708 0.251712 0.280282 0.230588 0.232202 0.371360 0.232922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N C C C C C C C C C C C C C C C C -0.039879 -0.035132 -0.249521 -0.208963 -0.025527 0.258121 0.222182 -0.018901 -0.010670 0.098917 0.317375 -0.031482 -0.069147 0.119939 -0.140621 0.026833 -0.114514 -0.094488 -0.004440 0.003225 -0.003308 0.00000 -3.46865964e-01 1.42513005e+00 1.34310770e+00 2.56276671e+02 -8.05643815e+00 2.41988875e+02 2.91733731e+00 1.55603334e+01 1.31452665e+02 -7.4404 -2.9585 0.0019 0.0020 0.0024 2.5082 39.8749 55.6892 66.1104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8652 55.6843 66.1096 71.7030 98.4342 105.0723 151.1997 161.9026 174.3095 196.7859 229.1208 251.7618 274.1350 285.6871 310.8901 322.0840 359.9911 372.5328 393.8709 405.2886 407.2753 424.1630 452.0323 480.3308 495.2054 521.0849 565.9730 608.5153 616.5870 638.2964 670.6307 676.0330 691.1949 701.7035 741.0552 781.0631 792.9540 796.2705 822.7606 859.7549 894.0025 901.3912 921.9254 939.1990 953.2446 964.8520 987.8572 989.4076 1004.3022 1008.4354 1027.2556 1071.1801 1085.4190 1090.2492 1111.3320 1116.1464 1134.7976 1169.9750 1174.1303 1189.2929 1206.3862 1256.9142 1271.8171 1285.6554 1303.0767 1318.0221 1319.5230 1370.3715 1380.3277 1383.1462 1395.3431 1426.3707 1435.2226 1463.8726 1468.2261 1480.6779 1498.2839 1536.9310 1567.0717 1587.2906 1593.2606 1609.2218 1611.6486 2980.1139 2992.0194 3086.5278 3127.9957 3128.7096 3137.2304 3149.0755 3158.6908 3160.3429 3169.8256 3170.9379 3179.4265 3479.4780 5.8640 4.2251 7.4128 5.4870 4.1687 7.7437 1.5672 2.0919 5.6573 5.2971 4.2608 4.7750 4.1280 4.7272 6.3805 4.3562 4.3010 4.3537 6.1551 2.8178 3.1651 2.4466 5.7989 6.1895 3.9633 5.1388 4.0629 7.0238 6.6352 6.4675 5.4741 6.5123 6.7416 1.7543 3.3355 3.6187 3.1352 6.1951 1.4680 1.2496 4.1787 1.6744 3.2814 1.5127 1.3510 5.6595 1.3805 6.1603 1.3358 7.0950 2.1859 3.3060 1.5917 2.1435 1.6561 1.5765 1.8765 1.8238 1.0562 1.1297 1.4657 1.8416 2.1875 2.3433 1.8772 2.1600 1.6316 7.6152 2.0579 7.7347 1.8858 1.2035 2.2907 1.3560 1.7487 2.3670 1.0655 8.5876 8.2394 6.4986 7.0354 6.2668 7.8226 1.0829 1.0375 1.0965 1.0849 1.1026 1.0883 1.0931 1.0882 1.0962 1.0928 1.0999 1.0973 1.0644 0.0055 0.0077 0.0191 0.0166 0.0238 0.0504 0.0211 0.0323 0.1013 0.1209 0.1318 0.1783 0.1828 0.2273 0.3633 0.2663 0.3284 0.3560 0.5626 0.2727 0.3093 0.2593 0.6981 0.8414 0.5726 0.8221 0.7668 1.5324 1.4863 1.5525 1.4505 1.7536 1.8977 0.5089 1.0792 1.3007 1.1615 2.3143 0.5855 0.5442 1.9677 0.8016 1.6432 0.7862 0.7233 3.1042 0.7937 3.5530 0.7938 4.2511 1.3591 2.2350 1.1049 1.5011 1.2051 1.1572 1.4238 1.4709 0.8578 0.9414 1.2568 1.7142 2.0847 2.2820 1.8781 2.2108 1.6738 8.4257 2.3102 8.7183 2.1633 1.4427 2.7800 1.7121 2.2210 3.0576 1.4093 11.9517 11.9213 9.6468 10.5224 9.5616 11.9713 5.6664 5.4723 6.1544 6.2544 6.3589 6.3107 6.3869 6.3967 6.4509 6.4692 6.5162 6.5352 7.5924 1.8736 0.2102 0.5044 0.7689 1.7457 0.9891 0.2880 0.5494 1.7378 7.8779 16.7555 8.6081 7.3472 11.4884 0.6109 20.0307 37.0717 0.6105 10.6157 3.4060 20.8920 60.3861 12.0967 6.0699 5.2637 13.4168 10.0471 1.9047 0.1951 6.5722 28.4460 1.6847 8.4795 59.0512 7.5922 3.5131 55.4539 7.7085 39.6776 3.2779 12.7862 11.4308 7.0827 3.3514 0.7264 56.3504 3.6803 1.3633 1.7109 56.3649 6.8981 255.4289 11.1617 18.5972 41.7160 7.7827 4.3987 2.6204 0.2510 11.7490 0.2969 41.7414 93.9502 23.1047 16.4608 42.3004 13.4028 16.5076 83.9896 0.8100 25.7663 28.3634 12.0503 89.7079 63.3559 3.4740 11.4453 79.1102 21.5215 1.2578 62.7450 44.0096 291.1319 13.3612 37.0044 17.2763 1.0315 1.9693 5.2684 26.4520 3.3096 16.2282 0.9405 19.1892 3.5918 29.0116 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 -0.06 0.12 -0.01 -0.15 0.11 0.06 0.01 0.05 0.09 0.04 -0.05 0.02 -0.06 0.09 0.05 0.01 -0.06 0.03 -0.03 0.01 0.03 -0.03 0.05 0.01 -0.10 0.06 0.05 -0.01 0.02 0.01 0.01 0.01 -0.01 -0.04 0.05 0.04 0.02 -0.11 0.16 0.12 -0.11 -0.04 -0.03 0.02 -0.01 0.00 -0.07 0.03 -0.03 0.05 -0.04 0.10 -0.10 -0.01 0.04 -0.02 -0.08 0.17 -0.18 -0.06 0.14 -0.14 0.00 -0.13 0.00 -0.03 -0.07 0.11 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