Gaussian 09 GINC-KIMIK2076 CBGUSER 000180790 EM64L-G09RevD.01 20-Sep-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 277.6216999999998 0 1 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23364.inp" -scrdir="/scratch/" chk=000180790.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 000180790 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 2 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 16 16 18 18 19 19 20 14 17 7 14 23 6 17 30 31 32 9 10 12 13 17 12 21 13 22 14 15 16 24 25 18 26 19 27 20 28 20 29 1.7224 1.2117 1.2221 1.4272 1.4166 1.0247 1.419 1.4038 1.0194 1.0316 1.0311 1.407 1.4136 1.402 1.4048 1.488 1.393 1.0965 1.3913 1.0876 1.4992 1.4017 1.4021 1.0922 1.094 1.3967 1.0916 1.3969 1.0927 1.3982 1.0907 1.3977 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 6 6 17 5 5 31 4 4 9 12 12 13 7 7 12 7 7 13 14 14 15 8 8 9 8 8 10 2 2 4 11 11 18 11 11 19 3 3 5 15 15 20 16 16 20 1 1 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 23 23 17 30 30 31 32 32 9 10 10 13 17 17 12 21 21 13 22 22 15 16 16 9 24 24 10 25 25 4 11 11 18 26 26 19 27 27 5 8 8 20 28 28 20 29 29 18 19 19 126.1423 115.8214 118.0245 122.1735 112.6832 124.4697 109.7655 108.9983 105.1679 122.4633 117.2676 120.2672 119.8512 122.147 117.9679 119.5326 120.4443 120.0228 119.4959 120.9152 119.5879 120.5563 118.6568 120.7416 120.4735 120.2993 119.2225 120.3663 119.4587 120.1738 122.9197 124.2851 112.7912 119.8363 120.3549 119.8046 119.8258 120.0804 120.0922 119.183 125.098 115.7184 118.7196 120.6792 120.6005 118.7182 120.6355 120.6449 118.8998 118.9486 122.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 23 7 7 23 23 17 17 30 30 6 6 30 30 4 4 10 10 4 4 9 9 13 13 17 17 12 12 17 17 12 12 13 13 7 7 21 21 7 7 22 22 15 15 16 16 14 14 16 16 14 14 15 15 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 14 14 14 14 6 6 6 6 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 9 10 2 11 2 11 31 32 31 32 3 8 3 8 12 21 12 21 13 22 13 22 9 24 9 24 10 25 10 25 3 5 3 5 8 24 8 24 8 25 8 25 2 4 2 4 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 18 -2.9007 177.5934 178.3838 -1.1221 -1.7619 178.9382 176.9282 -2.3717 -49.3653 65.3282 121.6167 -123.6898 -1.3817 178.3589 -171.2786 8.4619 -179.8285 -0.0143 -0.337 179.4772 179.6615 0.0334 0.1442 -179.4839 1.1892 -178.0153 179.0245 -0.18 -1.3837 178.2284 -179.3085 0.3035 -136.9586 43.3183 40.9157 -138.8075 -0.3322 178.8808 179.8527 -0.9342 0.7172 -178.8921 -179.6497 0.741 116.8671 -63.8441 -60.7017 118.5871 -178.2646 0.9798 -0.7468 178.4975 178.5611 -0.9683 0.997 -178.5324 0.0567 179.7541 -179.1918 0.5056 -0.5473 179.8669 178.982 -0.6037 -179.7042 0.39 0.5982 -179.3076 179.9508 -0.1434 -0.4635 179.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8723 LenP2D= 28012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00892 0.00978 0.01326 0.01384 0.01423 0.01446 0.01643 0.01686 0.01713 0.01795 0.01965 0.02039 0.02063 0.02084 0.02089 0.02099 0.02109 0.02113 0.02113 0.02120 0.02124 0.02124 0.02129 0.02134 0.02304 0.04578 0.04662 0.05219 0.14875 0.15645 0.15764 0.15980 0.15993 0.15996 0.16000 0.16001 0.16008 0.16014 0.16085 0.16110 0.20864 0.21990 0.22004 0.22119 0.22942 0.23171 0.23332 0.24082 0.24492 0.24740 0.24992 0.24999 0.25014 0.25479 0.27206 0.29565 0.32497 0.33644 0.33960 0.34360 0.34505 0.34573 0.34631 0.34685 0.34720 0.35066 0.35841 0.40929 0.41105 0.41521 0.41810 0.41900 0.42547 0.42613 0.42742 0.43719 0.44345 0.44415 0.44498 0.45089 0.45503 0.45734 0.46034 0.46462 0.46625 0.47612 0.51680 0.86835 0.96492 RFO step: Lambda=-1.19354404D-06. 1 2 3 0.00182627 0.00000282 0.00000000 0.00000168 0.00000116 0.00000116 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 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 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 3.43728 2.39813 2.40344 2.68318 2.64356 1.93181 2.68584 2.63547 1.92695 1.94886 1.94722 2.68622 2.69035 2.68188 2.68129 2.83894 2.66176 2.06128 2.65069 2.07468 2.84849 2.68419 2.68164 2.07165 2.06843 2.66693 2.07240 2.66215 2.06821 2.66228 2.06637 2.66415 2.06653 2.24436 2.00605 2.03160 2.13169 2.00723 2.13196 1.91864 1.92168 1.91591 2.15299 2.04588 2.08425 2.06840 2.16557 2.04898 2.08345 2.08358 2.11616 2.10302 2.09205 2.08812 2.16364 2.04223 2.07679 2.12138 2.10656 2.05460 2.10570 2.06238 2.11508 2.15203 2.11955 2.01152 2.10727 2.11788 2.05696 2.11094 2.06393 2.10830 2.10842 2.14138 2.03328 2.07283 2.10895 2.10133 2.07138 2.10936 2.10243 2.07586 2.08048 2.12679 -0.04491 3.10969 -3.13193 0.02267 -0.06573 3.08999 3.02061 -0.10686 -0.89691 1.21597 2.07999 -2.09031 0.00747 3.13404 -2.95772 0.16886 -3.13568 0.00377 -0.00736 3.13208 3.13569 -0.00304 0.00657 -3.13216 0.01794 -3.08440 3.13561 0.03326 -0.01866 3.11524 -3.13793 -0.00403 -2.81028 0.34664 0.30763 -2.81864 -0.00502 3.09845 3.13876 -0.04095 0.00667 -3.12700 -3.13778 0.01174 2.74417 -0.41127 -0.36220 2.76555 -3.12837 -0.03778 -0.02265 3.06793 3.13544 0.00079 0.02725 -3.10741 0.00154 3.13013 -3.09078 0.03781 -0.01051 3.13353 3.12397 -0.01517 -3.13722 0.01588 0.01732 -3.11277 -3.14150 -0.01145 -0.00235 3.12770 0.00000 0.00018 0.00031 -0.00006 -0.00015 0.00008 0.00020 -0.00021 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00012 -0.00003 -0.00014 0.00000 0.00001 -0.00002 -0.00002 -0.00011 -0.00010 -0.00008 0.00001 -0.00001 0.00010 0.00001 0.00001 -0.00003 -0.00007 -0.00002 0.00000 -0.00001 -0.00003 0.00010 -0.00007 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00008 0.00009 -0.00001 0.00005 -0.00012 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00025 0.00021 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00012 0.00000 -0.00013 -0.00001 -0.00003 0.00004 -0.00002 0.00006 -0.00004 0.00014 -0.00008 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00007 -0.00004 0.00008 0.00005 0.00002 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00004 0.00005 -0.00006 0.00002 0.00002 0.00005 0.00005 -0.00004 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00039 0.00000 -0.00007 0.00016 0.00006 0.00010 -0.00033 0.00005 0.00007 -0.00005 -0.00006 0.00005 -0.00004 -0.00001 -0.00007 -0.00012 -0.00004 0.00000 0.00010 -0.00006 -0.00024 -0.00001 -0.00009 -0.00001 -0.00001 0.00011 -0.00003 0.00018 -0.00004 0.00001 -0.00008 -0.00009 -0.00007 -0.00007 0.00015 -0.00010 0.00007 -0.00001 -0.00006 0.00046 0.00028 0.00005 -0.00008 0.00004 0.00004 0.00010 -0.00029 0.00019 0.00002 -0.00002 0.00000 -0.00006 0.00001 0.00005 -0.00067 0.00047 0.00024 -0.00007 -0.00024 0.00032 -0.00002 0.00000 0.00002 0.00007 0.00025 -0.00033 -0.00008 -0.00055 0.00063 -0.00010 0.00009 0.00001 0.00013 0.00006 -0.00023 -0.00019 0.00010 0.00010 -0.00016 0.00011 0.00005 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0.00077 0.00003 0.00059 -0.00032 0.00024 -0.00037 0.00019 0.00006 -0.00230 -0.00049 -0.00284 0.00099 0.00091 0.00156 0.00148 -0.00114 0.00006 -0.00163 -0.00044 -0.00062 -0.00059 -0.00053 -0.00051 0.00075 0.00033 -0.00047 -0.00089 0.00055 -0.00030 0.00053 -0.00032 -0.00062 0.00023 -0.00020 0.00065 3.43736 2.39829 2.40376 2.68302 2.64334 1.93194 2.68629 2.63510 1.92704 1.94883 1.94723 2.68621 2.69037 2.68170 2.68122 2.83864 2.66179 2.06131 2.65066 2.07465 2.84832 2.68406 2.68146 2.07167 2.06840 2.66712 2.07242 2.66218 2.06815 2.66215 2.06634 2.66419 2.06651 2.24429 2.00659 2.03115 2.13172 2.00730 2.13175 1.91826 1.92143 1.91588 2.15266 2.04620 2.08425 2.06856 2.16511 2.04928 2.08345 2.08357 2.11616 2.10302 2.09195 2.08822 2.16272 2.04304 2.07692 2.12130 2.10645 2.05482 2.10562 2.06250 2.11503 2.15246 2.11950 2.01110 2.10726 2.11771 2.05713 2.11083 2.06432 2.10801 2.10891 2.14114 2.03301 2.07280 2.10889 2.10142 2.07150 2.10931 2.10238 2.07597 2.08043 2.12673 -0.04449 3.11052 -3.13215 0.02285 -0.06672 3.09141 3.02030 -0.10475 -0.89450 1.21794 2.08177 -2.08898 0.00758 3.13257 -2.95696 0.16803 -3.13564 0.00398 -0.00774 3.13188 3.13574 -0.00295 0.00701 -3.13167 0.01786 -3.08507 3.13578 0.03285 -0.01852 3.11484 -3.13802 -0.00466 -2.80997 0.34856 0.30819 -2.81646 -0.00481 3.09922 3.13879 -0.04037 0.00635 -3.12676 -3.13815 0.01193 2.74423 -0.41356 -0.36269 2.76271 -3.12737 -0.03687 -0.02109 3.06941 3.13431 0.00085 0.02562 -3.10784 0.00093 3.12954 -3.09131 0.03730 -0.00976 3.13386 3.12350 -0.01607 -3.13667 0.01558 0.01784 -3.11309 3.14106 -0.01122 -0.00255 3.12835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000064 0.006860 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536209e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 16 16 18 18 19 19 20 14 17 7 14 23 6 17 30 31 32 9 10 12 13 17 12 21 13 22 14 15 16 24 25 18 26 19 27 20 28 20 29 1.8189 1.269 1.2718 1.4199 1.3989 1.0223 1.4213 1.3946 1.0197 1.0313 1.0304 1.4215 1.4237 1.4192 1.4189 1.5023 1.4085 1.0908 1.4027 1.0979 1.5074 1.4204 1.4191 1.0963 1.0946 1.4113 1.0967 1.4087 1.0945 1.4088 1.0935 1.4098 1.0936 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 7 7 14 6 6 17 5 5 31 4 4 9 12 12 13 7 7 12 7 7 13 14 14 15 8 8 9 8 8 10 2 2 4 11 11 18 11 11 19 3 3 5 15 15 20 16 16 20 1 1 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 23 23 17 30 30 31 32 32 9 10 10 13 17 17 12 21 21 13 22 22 15 16 16 9 24 24 10 25 25 4 11 11 18 26 26 19 27 27 5 8 8 20 28 28 20 29 29 18 19 19 128.5922 114.9382 116.4021 122.1368 115.0056 122.1522 109.93 110.104 109.7738 123.3571 117.22 119.4188 118.5105 124.0779 117.3981 119.3729 119.3801 121.2469 120.4939 119.8656 119.6403 123.9676 117.011 118.9913 121.5462 120.6972 117.72 120.648 118.1656 121.1849 123.302 121.4411 115.2518 120.7377 121.3454 117.8551 120.9478 118.2543 120.7968 120.8038 122.692 116.4983 118.7645 120.834 120.3972 118.6816 120.8577 120.4606 118.9379 119.2025 121.8564 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 23 23 7 7 23 23 17 17 30 30 6 6 30 30 4 4 10 10 4 4 9 9 13 13 17 17 12 12 17 17 12 12 13 13 7 7 21 21 7 7 22 22 15 15 16 16 14 14 16 16 14 14 15 15 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 14 14 14 14 6 6 6 6 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 9 10 2 11 2 11 31 32 31 32 3 8 3 8 12 21 12 21 13 22 13 22 9 24 9 24 10 25 10 25 3 5 3 5 8 24 8 24 8 25 8 25 2 4 2 4 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 -2.5731 178.1721 -179.4461 1.2992 -3.7663 177.0433 173.068 -6.1224 -51.3894 69.67 119.1746 -119.766 0.4279 179.5673 -169.4647 9.6747 -179.661 0.216 -0.4219 179.4551 179.6617 -0.1743 0.3763 -179.4596 1.0281 -176.7232 179.6571 1.9057 -1.0694 178.4899 -179.7903 -0.231 -161.0174 19.8609 17.6256 -161.4961 -0.2876 177.5282 179.8377 -2.3465 0.3821 -179.1637 -179.7816 0.6726 157.2291 -23.564 -20.7525 158.4544 -179.2421 -2.1646 -1.298 175.7795 179.6477 0.045 1.5614 -178.0413 0.0884 179.3433 -177.0886 2.1663 -0.6022 179.538 178.9903 -0.8694 -179.7496 0.9099 0.9921 -178.3483 180.0051 -0.6562 -0.1346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 277.6216999999998 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.724513 0.000000 13.071675 7.555502 0.000000 6.690566 2.310983 6.458358 0.000000 13.142851 7.031181 2.266501 6.484464 0.000000 14.558695 8.420989 2.758640 7.894810 1.418997 0.000000 8.117526 2.920208 5.066164 1.427217 5.080640 6.484959 0.000000 10.911489 5.211652 2.408103 4.223888 2.449007 3.785162 2.797648 0.000000 8.965675 2.807115 4.764696 2.484447 4.333485 5.738475 1.407035 2.426312 0.000000 8.839640 4.313507 4.321990 2.425686 4.793097 6.110392 1.413625 2.426038 2.446048 0.000000 4.488315 2.400443 8.851720 2.428909 8.734061 10.152904 3.805848 6.581322 4.493298 4.827948 0.000000 10.335554 4.143604 3.573211 3.743860 2.984565 4.372705 2.419219 1.401972 1.393044 2.806231 5.876250 0.000000 10.225798 5.274028 2.963810 3.704732 3.618879 4.850311 2.423009 1.404844 2.807868 1.391346 6.133117 2.428950 0.000000 5.986979 1.211678 7.533948 1.416613 7.294738 8.711395 2.535476 5.214741 3.018849 3.772304 1.499153 4.409690 4.951657 0.000000 3.985980 3.453737 9.272742 3.064819 9.460552 10.866996 4.422637 7.164476 5.249704 5.247383 1.401666 6.583780 6.580141 2.519658 0.000000 3.986297 3.075146 9.854223 3.486748 9.520045 10.930895 4.800397 7.514634 5.397560 5.815362 1.402131 6.765769 7.100775 2.495901 2.437181 0.000000 12.395068 6.608627 1.222098 5.710364 1.403754 2.470913 4.284943 1.488028 3.803270 3.767957 8.066994 2.529789 2.479628 6.686920 8.633198 8.986805 0.000000 2.692422 4.673105 10.601562 4.372210 10.823697 12.231465 5.760771 8.516399 6.627183 6.498129 2.421475 7.966880 7.858788 3.799156 1.396723 2.813342 9.985914 0.000000 2.692700 4.400893 11.114630 4.677820 10.875198 12.287732 6.055824 8.813236 6.745274 6.964919 2.421945 8.118278 8.299716 3.783645 2.813497 1.396949 10.293417 2.447168 0.000000 1.722356 5.030251 11.429598 5.009833 11.444642 12.862225 6.435643 9.233175 7.247453 7.236275 2.765973 8.621264 8.610636 4.264652 2.404710 2.404483 10.719851 1.398201 1.397731 0.000000 8.674585 2.093900 5.691982 2.740942 5.027862 6.393832 2.178398 3.419361 1.096464 3.442193 4.204833 2.161315 3.904313 2.718228 5.068994 5.013443 4.688765 6.421685 6.378414 6.956122 0.000000 8.449746 4.844572 5.013568 2.647618 5.711606 6.969497 2.181966 3.408565 3.435995 1.087591 4.824927 3.893786 2.147796 4.063339 5.071157 5.790673 4.627020 6.190199 6.792135 6.943075 4.347771 0.000000 6.296332 3.197859 6.816198 1.024712 7.072508 8.457711 2.088302 4.735570 3.370449 2.543329 2.524810 4.507139 3.930725 2.102596 2.860543 3.552006 6.188261 4.020503 4.538581 4.704652 3.748937 2.319055 0.000000 11.054407 4.566671 3.835538 4.628888 2.781975 4.043256 3.406439 2.168713 2.149157 3.898228 6.567452 1.092150 3.421216 5.071120 7.326950 7.396325 2.762990 8.713056 8.771938 9.332440 2.474896 4.985747 5.472391 0.000000 10.885705 6.317146 2.743281 4.583381 3.883388 4.901848 3.419090 2.163803 3.901654 2.159338 6.985147 3.416803 1.093982 5.904952 7.334646 7.947401 2.665374 8.550785 9.081926 9.328891 4.998047 2.478247 4.626832 4.320760 0.000000 4.850393 3.639096 8.700997 2.970175 9.087987 10.467979 4.146347 6.736543 4.983071 4.869255 2.168551 6.230982 6.138658 2.737849 1.091576 3.426079 8.161763 2.158237 3.904976 3.397277 4.907067 4.705243 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AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.842607 0.000000 13.293660 7.768617 0.000000 6.904167 2.348796 6.489030 0.000000 13.449648 7.161261 2.319329 6.567126 0.000000 14.866394 8.560539 2.804205 7.976620 1.421288 0.000000 8.323459 2.982619 5.116334 1.419878 5.162525 6.566404 0.000000 11.166648 5.346989 2.436912 4.266640 2.464045 3.801321 2.848430 0.000000 9.187213 2.905554 4.890807 2.501251 4.348757 5.765011 1.421486 2.467750 0.000000 9.057195 4.382659 4.266584 2.427374 4.896934 6.205996 1.423672 2.451494 2.456733 0.000000 4.634154 2.424495 8.932638 2.455236 8.859699 10.280409 3.831868 6.664723 4.560605 4.847639 0.000000 10.569998 4.263891 3.716718 3.767574 2.950379 4.362470 2.443107 1.419191 1.408544 2.811701 5.954287 0.000000 10.455665 5.375202 2.870620 3.723319 3.720360 4.938924 2.453788 1.418875 2.833845 1.402685 6.175568 2.439185 0.000000 6.139363 1.269034 7.631642 1.398914 7.399553 8.820381 2.539881 5.288745 3.075953 3.772356 1.507356 4.479571 4.982086 0.000000 4.100282 3.700141 9.216245 2.941617 9.483167 10.886745 4.328521 7.135737 5.335724 5.016848 1.420410 6.655493 6.404274 2.584998 0.000000 4.100480 2.850971 10.108993 3.705367 9.812969 11.230028 4.998899 7.763475 5.501016 6.119178 1.419063 6.905631 7.403549 2.495757 2.446464 0.000000 12.661494 6.771332 1.271848 5.765851 1.394633 2.464522 4.349249 1.502304 3.868321 3.799506 8.166538 2.580752 2.496379 6.781617 8.617965 9.253374 0.000000 2.788028 4.865459 10.579211 4.338630 10.890465 12.293339 5.731493 8.534975 6.733254 6.361496 2.461382 8.063242 7.756518 3.869190 1.411279 2.829791 10.012797 0.000000 2.792551 4.250256 11.368344 4.890737 11.178433 12.598013 6.254778 9.067705 6.864158 7.266153 2.460574 8.270420 8.603302 3.808724 2.832366 1.408750 10.566058 2.463507 0.000000 1.818932 5.061723 11.557749 5.119815 11.644470 13.062917 6.537643 9.385123 7.370254 7.345729 2.815235 8.756241 8.734124 4.320673 2.426930 2.424565 10.884154 1.408816 1.409806 0.000000 8.881568 2.192612 5.855968 2.747463 5.023698 6.406550 2.175271 3.459703 1.090780 3.442737 4.278166 2.183519 3.924565 2.786259 5.271421 4.998502 4.760868 6.613834 6.395569 7.069454 0.000000 8.647992 4.892034 4.917308 2.638188 5.849969 7.098692 2.188341 3.442869 3.452327 1.097876 4.812303 3.909563 2.167038 4.033815 4.692405 6.147002 4.663263 5.933702 7.145107 7.030743 4.350468 0.000000 6.533878 3.224172 6.779888 1.022270 7.154348 8.535036 2.070050 4.755203 3.376415 2.525095 2.539145 4.513154 3.925059 2.067318 2.537396 3.889354 6.214792 3.867620 4.867223 4.833363 3.749555 2.285036 0.000000 11.274655 4.675632 4.067641 4.645575 2.685258 3.995725 3.423483 2.191895 2.149960 3.907068 6.643307 1.096270 3.441622 5.140676 7.465165 7.461798 2.836922 8.860041 8.855445 9.456347 2.484887 5.004820 5.475407 0.000000 11.120248 6.417669 2.519964 4.606747 4.001918 5.005065 3.453300 2.162737 3.928117 2.180732 7.024159 3.423412 1.094566 5.932046 7.098877 8.296647 2.652622 8.395746 9.434519 9.455199 5.018847 2.512498 4.627602 4.338759 0.000000 4.941984 4.060624 8.523913 2.697533 9.016841 10.391393 3.931591 6.601118 5.088221 4.375041 2.200201 6.299408 5.743309 2.850677 1.096669 3.451386 8.041215 2.154224 3.927640 3.409618 5.225551 3.927665 2.069956 7.188600 6.342907 0.000000 4.974284 2.503779 10.112524 3.986399 9.566633 10.965015 5.100622 7.703759 5.334632 6.349576 2.163790 6.704495 7.531408 2.648980 3.429418 1.094450 9.156327 3.923874 2.182015 3.426163 4.666575 6.546357 4.398589 7.126322 8.494298 4.348047 0.000000 2.915375 5.832065 10.966699 5.019391 11.479692 12.860445 6.350284 9.067529 7.455763 6.791622 3.455757 8.727904 8.170547 4.764511 2.183884 3.923061 10.510350 1.093477 3.450330 2.177022 7.441670 6.221847 4.394307 9.579755 8.700155 2.484600 5.017066 0.000000 2.923699 4.911647 12.279880 5.845564 11.956894 13.369316 7.167689 9.936882 7.663083 8.236936 3.454590 9.062965 9.548089 4.677491 3.925872 2.181917 11.424872 3.450793 1.093558 2.178657 7.097417 8.162514 5.890002 9.572259 10.408042 5.020890 2.530036 4.347724 0.000000 13.128862 6.637017 3.239437 6.341368 1.019697 2.070044 4.994390 2.657811 3.989936 4.991715 8.508577 2.659588 4.013301 7.018749 9.266429 9.349281 2.120940 10.668221 10.738354 11.314422 4.497398 6.014381 7.029772 2.138963 4.508399 8.911447 9.004937 11.338228 11.453096 0.000000 15.195206 9.085868 2.688757 8.305022 2.020619 1.031294 6.896605 4.101195 6.257199 6.361260 10.667623 4.888940 5.033005 9.244396 11.206701 11.656243 2.688741 12.598863 13.000345 13.410417 6.991536 7.155659 8.770501 4.696721 4.908021 10.671998 11.438183 13.123027 13.794616 2.743080 0.000000 15.235433 8.964201 2.916686 8.359508 2.022035 1.030424 6.949043 4.174537 6.154173 6.564301 10.662793 4.751676 5.280173 9.212601 11.212925 11.654844 2.806050 12.620225 13.015072 13.435987 6.791332 7.440142 8.910574 4.363907 5.295764 10.665607 11.423643 13.149280 13.811361 2.747155 1.686524 0.000000 1.5032776 0.0814672 0.0775995 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8664 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 207 207 207 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1313.88332006299 -1313.74043077198 0.142889291009 -1314.11963731209 -0.379206540108 -1314.20686609976 -0.087228787675 -1314.26175101310 -0.054884913338 -1314.26420228450 -0.002451271400 -1314.26461112666 -0.000408842162 -1314.26467844672 -0.000067320059 -1314.26469364518 -0.000015198460 -1314.26481411802 -0.000120472837 -1314.26481353167 0.000000586349 -1314.26481434868 -0.000000817013 -1314.26481444986 -0.000000101180 -1314.26481449020 -0.000000040337 -1314.26481449253 -0.000000002330 -1314.26481449256 -0.000000000033 -1314.26481449256 0.000000000005 -1314.26481449 17 1.309857157213e+03 -5.980941038967e+03 1.908994018153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15510082e-01 -7.20760399e-01 2.92201555e-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 17 8 8 7 7 7 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 0.045362862 -0.005425289 0.008881628 -0.019409277 0.033694725 -0.065190516 -0.030712337 0.006074102 0.061685178 -0.002494433 0.003738642 -0.002066770 0.005149887 -0.002249138 -0.008643548 -0.007588904 0.004544468 0.007007660 0.017239900 -0.002587138 0.003549831 -0.009417423 -0.001393090 0.000733593 0.006385462 0.009619309 -0.013584817 0.001615808 0.000426301 -0.000122738 -0.010657964 0.000112222 -0.003061572 -0.005642632 0.000003916 -0.005241483 -0.003709601 -0.004194521 0.009093792 0.012812335 -0.035692947 0.065353851 -0.004880883 0.002190377 0.006518653 -0.001144454 -0.002385677 -0.008280478 0.016870621 -0.005767737 -0.056422669 0.001772626 0.004079059 0.006453386 0.001270860 -0.004362604 -0.006924517 -0.022449503 0.003078358 -0.003361799 -0.001114116 -0.002825080 0.004628055 0.004480572 -0.002684339 0.003750967 0.001648413 0.001206301 -0.002702241 -0.001368807 0.001347888 -0.001307771 -0.001178932 0.000280856 0.000051308 -0.001519289 0.001515084 0.001657800 -0.000846641 -0.000182667 -0.000992304 0.001675982 0.000747581 0.001366659 0.001747847 -0.001100039 -0.000559503 0.005553745 0.000134317 0.001857085 0.001271857 -0.006448401 -0.000278965 -0.000723581 0.004505160 -0.003847757 0.065353851 0.015887149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1314.28563177366 -1314.28576956736 -0.000137793701 -1314.28576746255 0.000002104808 -1314.28577033907 -0.000002876515 -1314.28576452040 0.000005818669 -1314.28576457853 -0.000000058129 -1314.28576467515 -0.000000096623 -1314.28576476314 -0.000000087989 -1314.28576481013 -0.000000046994 -1314.28576481050 -0.000000000365 -1314.28576481054 -0.000000000046 -1314.28576481054 0.000000000003 -1314.28576481 12 1.308890155933e+03 -5.943420950355e+03 1.890758160654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74384 1.22401 0.97468 1.01027 1.08979 0.92821 1.78253 1.80232 1.80259 0.22880 0.22781 0.22722 0.66686 0.91279 0.92242 0.57141 0.97373 0.94927 1.13252 0.85918 0.97241 0.86758 1.30453 1.02701 1.04577 0.43042 0.37905 0.24005 1.13252 0.85920 0.97198 0.85921 1.25606 1.03405 1.08522 0.40763 0.39209 0.28202 1.15914 0.83110 0.82241 0.75852 0.97123 1.14633 1.00348 0.14937 0.45221 0.17825 1.15918 0.83119 0.82517 0.71051 0.88198 1.20702 0.99599 0.13039 0.48659 0.17301 1.15943 0.83103 0.85179 0.77202 0.81083 0.98736 1.22916 0.14499 0.20856 0.50669 1.17441 0.81409 0.76813 0.30434 0.80961 0.80828 0.94793 -0.11288 0.16762 -0.18878 1.17433 0.81396 0.75221 0.45844 0.89260 0.80693 0.91334 -0.06740 0.19075 -0.24945 1.17434 0.81405 0.75077 0.55859 0.92154 0.77673 0.92897 0.04386 0.22754 0.16118 1.17433 0.81408 0.74565 0.56709 0.92968 0.80019 0.90118 0.14475 0.25532 0.12332 1.17435 0.81390 0.75238 0.47609 0.89729 0.79565 0.91450 -0.06592 0.21398 -0.23652 1.17438 0.81398 0.74948 0.58100 0.92787 0.76899 0.91357 0.09258 0.23313 0.09924 1.17440 0.81401 0.75485 0.56565 0.92373 0.74910 0.93449 0.06464 0.21295 0.15780 1.17451 0.81399 0.78859 0.25393 0.90282 0.75085 0.83981 0.09315 0.16760 0.07730 1.17438 0.81403 0.75136 0.55974 0.92232 0.77121 0.91791 0.10911 0.23768 0.08189 1.17441 0.81401 0.75670 0.56274 0.91312 0.73897 0.95155 0.02642 0.21347 0.17826 1.17454 0.81397 0.78961 0.24009 0.91066 0.73739 0.84072 0.12663 0.18439 0.05144 1.17438 0.81408 0.75340 0.52129 0.90696 0.77659 0.93371 -0.01395 0.21969 0.13377 1.17438 0.81408 0.75394 0.53017 0.93415 0.77148 0.91167 0.06638 0.22451 0.02890 1.17453 0.81398 0.75508 0.63363 0.76240 0.81773 0.94591 -0.03898 0.23864 -0.00424 0.50481 0.18386 0.51488 0.26152 0.49704 0.18937 0.51656 0.25943 0.50927 0.21465 0.51599 0.26071 0.50832 0.21059 0.51080 0.22823 0.51043 0.22640 0.49428 0.17864 0.49610 0.19692 0.49761 0.19891 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 Cl O O N N N 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 -0.038562 -0.258509 -0.279987 -0.472028 -0.401036 -0.501884 0.507243 0.314293 -0.357578 -0.455604 0.264302 -0.354218 -0.351606 0.137434 -0.339627 -0.329631 0.130576 -0.219922 -0.209643 -0.098692 0.311334 0.223600 0.313587 0.224009 0.276085 0.223301 0.281087 0.260965 0.263170 0.327076 0.306983 0.303482 0.00000 6.81226342e-01 -2.96281506e-01 3.44083770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7315 -0.7531 0.8746 2.0809 -134.7573 -125.0972 -120.5541 -1.8474 10.8659 -0.1874 -7.9544 1.7057 6.2487 -1.8474 10.8659 -0.1874 -198.4933 70.9162 4.7898 -64.1528 32.0339 -63.6801 8.2822 17.4623 -0.6830 17.9998 -15777.1701 -206.1552 -912.1188 -182.8078 -99.2979 -69.9630 26.4984 75.0495 28.0126 -2561.5691 -2804.5464 -194.7670 7.0277 3.8139 -38.9059 0 -1314.2857648 7.217E-9 1.155E-4 -5.9138937,1.2681136,4.6457801,-1.373516,8.0785098,-0.1392986 C01 [X(C14H12Cl1N3O2)] 0.6812263 -0.2962815 0.3440838 @ 0.000003564 -0.000024511 -0.000005782 0.000002453 -0.000074723 -0.000201676 -0.000065661 -0.000040958 0.000315663 -0.000020858 -0.000052598 -0.000137993 0.000332448 0.000018199 0.000216848 -0.000247734 -0.000077271 -0.000033244 0.000074280 -0.000080587 0.000026694 0.000006660 -0.000022756 0.000053059 0.000018549 0.000018726 0.000032273 -0.000063306 0.000014077 0.000019385 0.000089188 -0.000005089 -0.000209035 -0.000089874 0.000032050 0.000047943 -0.000011096 -0.000055386 -0.000038302 -0.000083445 0.000306270 0.000444428 -0.000202382 -0.000047132 -0.000039415 -0.000097353 -0.000157679 0.000102700 0.000028498 0.000120586 -0.000556090 0.000166739 0.000001611 -0.000035260 0.000013616 0.000063493 -0.000022399 -0.000039079 0.000046334 0.000062303 0.000008318 0.000002236 -0.000011151 0.000002864 0.000020986 -0.000024343 0.000116459 -0.000002914 0.000042497 -0.000026960 -0.000039783 -0.000006584 0.000011410 0.000022461 -0.000004896 -0.000035897 -0.000057182 -0.000000547 0.000055686 0.000010256 0.000008985 -0.000022255 0.000014265 -0.000015796 -0.000008523 -0.000009358 0.000014718 0.000034461 0.000007695 -0.000047893 0.000029757 0.000033731 0.000017814 0.000019472 0.000014952 -0.000014907 277.6216999999998 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000180790 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6216999999998 0 1 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000180790-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 000180790 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 2 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 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| 0.000557 0.000115 0.043362 0.012701 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.728964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.4868936215 232 540 232 75 75 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 32 32 32 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 0 277.6216999999998 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.842607 0.000000 13.293659 7.768617 0.000000 6.904167 2.348796 6.489030 0.000000 13.449647 7.161261 2.319329 6.567125 0.000000 14.866394 8.560540 2.804205 7.976620 1.421288 0.000000 8.323459 2.982619 5.116334 1.419877 5.162525 6.566404 0.000000 11.166647 5.346989 2.436913 4.266639 2.464046 3.801322 2.848430 0.000000 9.187212 2.905554 4.890807 2.501251 4.348757 5.765011 1.421486 2.467750 0.000000 9.057195 4.382659 4.266583 2.427374 4.896933 6.205996 1.423673 2.451493 2.456733 0.000000 4.634154 2.424495 8.932638 2.455236 8.859698 10.280409 3.831868 6.664723 4.560604 4.847639 0.000000 10.569998 4.263892 3.716718 3.767573 2.950379 4.362470 2.443107 1.419190 1.408545 2.811701 5.954287 0.000000 10.455665 5.375203 2.870619 3.723319 3.720360 4.938925 2.453788 1.418875 2.833845 1.402685 6.175568 2.439186 0.000000 6.139363 1.269034 7.631641 1.398914 7.399552 8.820381 2.539881 5.288744 3.075952 3.772356 1.507357 4.479571 4.982086 0.000000 4.100282 3.700141 9.216245 2.941617 9.483166 10.886745 4.328521 7.135736 5.335723 5.016848 1.420410 6.655493 6.404273 2.584998 0.000000 4.100480 2.850971 10.108993 3.705367 9.812969 11.230029 4.998899 7.763475 5.501016 6.119178 1.419064 6.905631 7.403549 2.495757 2.446464 0.000000 12.661494 6.771332 1.271848 5.765850 1.394634 2.464522 4.349250 1.502304 3.868321 3.799505 8.166537 2.580752 2.496379 6.781616 8.617964 9.253374 0.000000 2.788028 4.865458 10.579211 4.338630 10.890464 12.293339 5.731492 8.534974 6.733253 6.361496 2.461382 8.063242 7.756518 3.869190 1.411279 2.829790 10.012796 0.000000 2.792552 4.250255 11.368343 4.890737 11.178432 12.598013 6.254777 9.067704 6.864158 7.266153 2.460574 8.270420 8.603302 3.808724 2.832366 1.408749 10.566058 2.463507 0.000000 1.818932 5.061723 11.557749 5.119815 11.644469 13.062917 6.537643 9.385122 7.370253 7.345729 2.815235 8.756241 8.734124 4.320673 2.426930 2.424565 10.884153 1.408815 1.409806 0.000000 8.881568 2.192611 5.855969 2.747463 5.023699 6.406551 2.175272 3.459703 1.090780 3.442737 4.278165 2.183519 3.924566 2.786258 5.271421 4.998502 4.760869 6.613834 6.395568 7.069453 0.000000 8.647992 4.892033 4.917308 2.638188 5.849969 7.098693 2.188341 3.442869 3.452326 1.097876 4.812303 3.909563 2.167038 4.033814 4.692404 6.147002 4.663263 5.933702 7.145106 7.030743 4.350468 0.000000 6.533877 3.224172 6.779889 1.022270 7.154348 8.535037 2.070050 4.755203 3.376415 2.525096 2.539145 4.513154 3.925059 2.067318 2.537395 3.889354 6.214792 3.867619 4.867222 4.833362 3.749555 2.285036 0.000000 11.274655 4.675632 4.067641 4.645574 2.685257 3.995725 3.423482 2.191894 2.149960 3.907067 6.643306 1.096269 3.441621 5.140675 7.465164 7.461798 2.836922 8.860040 8.855445 9.456346 2.484887 5.004820 5.475407 0.000000 11.120248 6.417669 2.519964 4.606746 4.001918 5.005066 3.453300 2.162737 3.928117 2.180732 7.024158 3.423412 1.094565 5.932046 7.098876 8.296647 2.652622 8.395745 9.434519 9.455198 5.018848 2.512498 4.627602 4.338759 0.000000 4.941984 4.060624 8.523913 2.697534 9.016841 10.391394 3.931592 6.601117 5.088221 4.375042 2.200201 6.299409 5.743309 2.850678 1.096669 3.451386 8.041215 2.154224 3.927640 3.409617 5.225552 3.927665 2.069957 7.188600 6.342906 0.000000 4.974284 2.503778 10.112524 3.986399 9.566632 10.965015 5.100621 7.703758 5.334632 6.349576 2.163790 6.704495 7.531408 2.648980 3.429418 1.094450 9.156326 3.923873 2.182015 3.426162 4.666575 6.546356 4.398588 7.126322 8.494298 4.348047 0.000000 2.915375 5.832065 10.966700 5.019392 11.479692 12.860445 6.350284 9.067529 7.455763 6.791622 3.455758 8.727904 8.170547 4.764511 2.183884 3.923061 10.510350 1.093478 3.450330 2.177022 7.441670 6.221847 4.394307 9.579755 8.700155 2.484600 5.017066 0.000000 2.923699 4.911647 12.279880 5.845564 11.956893 13.369316 7.167688 9.936882 7.663082 8.236936 3.454590 9.062965 9.548089 4.677491 3.925872 2.181917 11.424871 3.450793 1.093558 2.178657 7.097416 8.162514 5.890001 9.572259 10.408041 5.020890 2.530036 4.347724 0.000000 13.128862 6.637018 3.239437 6.341367 1.019697 2.070045 4.994390 2.657811 3.989936 4.991714 8.508576 2.659588 4.013301 7.018749 9.266428 9.349281 2.120940 10.668220 10.738354 11.314422 4.497398 6.014381 7.029771 2.138963 4.508399 8.911447 9.004936 11.338228 11.453095 0.000000 15.195206 9.085868 2.688757 8.305022 2.020620 1.031293 6.896605 4.101196 6.257199 6.361259 10.667622 4.888939 5.033006 9.244396 11.206700 11.656243 2.688741 12.598862 13.000345 13.410417 6.991537 7.155659 8.770502 4.696721 4.908021 10.671998 11.438183 13.123027 13.794616 2.743080 0.000000 15.235433 8.964201 2.916687 8.359507 2.022035 1.030424 6.949043 4.174537 6.154173 6.564300 10.662792 4.751676 5.280173 9.212600 11.212925 11.654844 2.806050 12.620225 13.015071 13.435986 6.791332 7.440142 8.910574 4.363907 5.295764 10.665607 11.423643 13.149280 13.811361 2.747155 1.686523 0.000000 C14H12ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:15,16,12,13,18,19,9,10,11,8,20,7,14,17,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32ClO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;;s7;s7;;s8s9;s8s10;s2s4s11;s11;s11;s3s5s8;s15;s16;s1s18s19;s9;s10;s4;s12;s13;s15;s16;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5032775 0.0814672 0.0775996 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= 11026 NPrTT= 56400 LenC2= 8664 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 207 207 207 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1313.90557615770 -1312.92586826735 0.979707890353 -1313.68809688827 -0.762228620918 -1314.19923137325 -0.511134484987 -1314.22507733526 -0.025845962008 -1314.27753431899 -0.052456983726 -1314.28374855557 -0.006214236580 -1314.28521740138 -0.001468845808 -1314.28559067548 -0.000373274106 -1314.28570048414 -0.000109808656 -1314.28573460426 -0.000034120124 -1314.28574312767 -0.000008523406 -1314.28577412044 -0.000030992775 -1314.28577401655 0.000000103895 -1314.28577429058 -0.000000274038 -1314.28577439435 -0.000000103765 -1314.28577445805 -0.000000063701 -1314.28577446026 -0.000000002205 -1314.28577446037 -0.000000000112 -1314.28577446035 0.000000000016 -1314.28577446 20 1.308890174045e+03 -5.943421089149e+03 1.890758247022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604194. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 8.43D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.59D+02 2.27D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 8.84D-01 1.29D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 9.62D-04 4.72D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 1.89D-07 3.83D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 2.12D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 3.73D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.572 0.537 176.672 -4.328 -1.093 80.703 603.312 10.525 424.828 -11.940 -1.203 125.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.500S 2017-09-20T09:56:50.000+02:00 -100.71984 -18.75720 -18.73722 -14.06467 -14.05257 -14.02176 -10.02841 -10.00554 -9.99036 -9.97593 -9.94893 -9.94821 -9.94427 -9.94102 -9.93742 -9.92963 -9.92791 -9.92753 -9.92233 -9.91768 -9.19884 -7.02463 -7.01096 -7.01041 -0.97144 -0.95739 -0.89191 -0.88510 -0.83134 -0.79529 -0.78313 -0.74391 -0.71457 -0.71154 -0.69592 -0.68732 -0.61844 -0.58856 -0.58442 -0.57424 -0.55261 -0.53063 -0.51891 -0.50055 -0.48551 -0.46331 -0.45860 -0.45232 -0.44190 -0.42410 -0.41719 -0.41078 -0.40552 -0.40191 -0.39163 -0.37782 -0.37255 -0.37083 -0.36331 -0.35214 -0.34431 -0.33993 -0.33600 -0.31928 -0.30622 -0.28458 -0.28430 -0.26176 -0.24604 -0.24343 -0.22986 -0.22536 -0.21651 -0.21542 -0.20852 -0.10226 -0.07335 -0.06973 -0.05483 -0.03002 -0.01759 0.01432 0.03437 0.04705 0.06367 0.07401 0.08401 0.09124 0.09678 0.12052 0.12678 0.13286 0.13343 0.13652 0.14392 0.14608 0.15356 0.16038 0.17370 0.17493 0.18562 0.19886 0.20774 0.21445 0.22451 0.23768 0.25359 0.25586 0.25876 0.27036 0.27300 0.27732 0.28311 0.28610 0.30089 0.30630 0.30905 0.31394 0.32014 0.33193 0.33420 0.33707 0.34426 0.35163 0.35882 0.36232 0.36920 0.37185 0.37473 0.38311 0.38648 0.39364 0.39522 0.40012 0.40750 0.41261 0.41761 0.41949 0.42268 0.43101 0.45053 0.45811 0.47436 0.47930 0.48441 0.48592 0.49505 0.49993 0.50831 0.51874 0.53906 0.54682 0.57629 0.58549 0.59083 0.60268 0.61175 0.61290 0.62426 0.63319 0.65011 0.66178 0.67197 0.68565 0.69607 0.72060 0.72657 0.74957 0.75679 0.76167 0.79480 0.79977 0.82637 0.84580 0.85734 0.86885 0.88093 0.90682 0.91873 0.92057 0.92868 0.93426 0.94535 0.95107 0.96232 0.96647 0.98344 1.00563 1.02214 1.04030 1.06826 1.08213 1.10717 1.13129 1.16342 1.16725 1.19512 1.22182 1.25570 1.28295 1.31483 1.35890 1.40196 1.42480 1.42952 1.46447 1.68312 1.70366 5.85844 5.89008 5.89292 8.79133 22.23466 22.29376 22.45940 22.49652 22.53898 22.55019 22.56018 22.57283 22.63375 22.64458 22.66638 22.71218 22.74631 22.76751 31.39829 31.46788 31.48695 41.54439 41.55541 217.69312 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 Cl O O N N N 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 -0.038549 -0.258475 -0.279973 -0.472019 -0.401046 -0.501878 0.507257 0.314425 -0.357586 -0.455611 0.264326 -0.354298 -0.351601 0.137351 -0.339611 -0.329663 0.130522 -0.219903 -0.209656 -0.098725 0.311344 0.223595 0.313594 0.224015 0.276081 0.223295 0.281097 0.260969 0.263173 0.327076 0.306988 0.303485 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 Cl O O N N N C C C C C C C C C C C C C C -0.038549 -0.258475 -0.279973 -0.158425 -0.073970 0.108595 0.507257 0.314425 -0.046242 -0.232016 0.264326 -0.130283 -0.075520 0.137351 -0.116316 -0.048566 0.130522 0.041066 0.053517 -0.098725 0.00000 6.76115941e-01 -3.65401020e-01 -2.82170943e-01 3.88571586e+02 5.37391743e-01 1.76671984e+02 -4.32778085e+00 -1.09313517e+00 8.07031103e+01 -7.4937 -3.3329 0.0009 0.0011 0.0018 3.4285 19.6596 29.4677 42.4338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6580 29.4524 42.4296 51.3011 67.1713 89.6999 109.0504 120.1172 136.3958 172.6124 197.2298 202.8630 264.5182 275.2863 304.3093 314.2804 340.2906 369.2447 406.8136 409.1812 418.1671 461.9989 473.0551 514.2178 525.1486 551.1667 621.4157 627.1765 635.2960 650.8019 677.3876 690.9813 712.7503 741.5709 762.9137 786.0218 813.1848 826.4215 843.5769 851.0099 860.6011 863.3818 871.8398 950.4934 979.8260 984.3339 989.8927 998.4512 1005.2825 1056.4418 1073.1676 1086.7882 1113.9580 1125.4506 1185.3351 1188.4787 1203.8595 1245.0879 1262.0613 1283.8290 1289.0673 1296.8367 1312.6996 1365.6486 1368.4384 1395.6464 1415.6906 1442.9884 1471.0380 1495.8775 1509.7395 1568.1922 1577.0122 1596.7710 1600.9997 1609.9031 1623.0635 1681.1652 3113.6847 3126.0415 3131.2390 3158.1423 3163.9761 3172.5390 3177.4445 3198.6317 3385.2620 3498.8619 3531.0834 3565.8683 7.7707 4.6061 8.0436 4.5333 6.2608 8.2830 5.8055 3.7953 1.3568 6.3704 4.0529 7.1952 6.5504 6.2880 6.9257 5.5418 5.3400 7.7549 2.8851 2.9300 5.6620 5.7238 3.9889 4.2856 3.0702 1.2475 6.0834 5.3672 4.8444 1.4774 4.2721 3.7493 6.9015 3.5209 4.0736 1.6875 2.8884 1.8074 1.3064 1.5914 3.9507 2.3004 4.7610 1.3769 1.3614 1.3810 1.3526 4.1181 3.1557 3.8656 3.4479 2.6393 1.3829 1.3720 1.3698 1.1381 2.2459 3.3117 1.9675 1.8374 1.3633 1.2806 1.4678 4.5632 5.2964 4.1256 4.1939 1.7356 2.2766 2.3038 2.9653 8.1822 5.0823 6.1807 8.3190 4.5530 6.5738 1.0611 1.0901 1.0896 1.0907 1.0889 1.0945 1.0952 1.0975 1.0945 1.0428 1.0983 1.0759 1.0791 0.0018 0.0024 0.0085 0.0070 0.0166 0.0393 0.0407 0.0323 0.0149 0.1118 0.0929 0.1745 0.2700 0.2808 0.3779 0.3225 0.3643 0.6230 0.2813 0.2890 0.5833 0.7198 0.5259 0.6677 0.4989 0.2233 1.3841 1.2439 1.1520 0.3687 1.1550 1.0547 2.0657 1.1408 1.3969 0.6143 1.1254 0.7273 0.5477 0.6791 1.7240 1.0103 2.1322 0.7329 0.7701 0.7883 0.7809 2.4188 1.8790 2.5419 2.3396 1.8367 1.0110 1.0239 1.1339 0.9472 1.9177 3.0249 1.8464 1.7843 1.3347 1.2689 1.4902 5.0141 5.8437 4.7346 4.9522 2.1292 2.9025 3.0373 3.9822 11.8555 7.4470 9.2848 12.5633 6.9526 10.2032 1.7670 6.2267 6.2736 6.3008 6.3987 6.4556 6.4949 6.5283 6.5978 7.0413 7.9215 7.9036 8.0840 0.0863 0.7622 1.0366 4.3183 1.0797 5.3268 3.7239 4.1901 21.9526 1.4030 1.8964 5.1223 11.5680 9.4812 2.8850 12.5220 6.0993 22.1092 0.3152 0.4523 2.9442 3.7092 21.2181 16.0922 11.7612 192.0327 4.1954 1.6693 2.9789 28.0838 29.3019 7.6768 6.7829 23.2193 13.6947 134.5078 41.9327 11.9957 8.1883 37.9838 19.2821 52.6668 51.6805 0.9162 1.1786 4.8065 4.8680 56.3713 3.5059 14.3682 43.4236 47.4188 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