Gaussian 09 GINC-KIMIK2072 CBGUSER 000035616 EM64L-G09RevD.01 5-May-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 309.0859999999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14399.inp" -scrdir="/scratch/" chk=000035616.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 000035616 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 19 7 8 22 7 19 8 19 9 10 11 13 12 14 15 23 16 24 17 25 18 26 20 27 21 28 20 29 21 30 1.7208 1.7207 1.2294 1.3806 1.3806 1.0156 1.308 1.3978 1.3078 1.3978 1.491 1.4906 1.3947 1.395 1.3929 1.3931 1.3949 1.0867 1.3949 1.0866 1.3948 1.0864 1.3949 1.0864 1.3949 1.087 1.3949 1.087 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 8 4 4 5 4 4 6 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 20 12 12 21 13 13 20 14 14 21 3 3 5 1 1 15 2 2 16 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 22 22 19 19 5 9 9 6 10 10 11 13 13 12 14 14 15 23 23 16 24 24 17 25 25 18 26 26 20 27 27 21 28 28 20 29 29 21 30 30 5 6 6 15 17 17 16 18 18 121.5361 119.1926 119.2176 117.3408 117.3172 120.2962 120.7354 118.968 120.3271 120.6882 118.9845 119.9887 120.0101 120.0012 119.8484 119.8858 120.2657 120.0001 121.2783 118.7201 119.8645 121.387 118.747 120.007 121.5293 118.4572 119.8698 121.6441 118.4791 120.0008 119.205 120.7941 120.0048 119.1977 120.7974 119.9886 119.2186 120.7925 119.9938 119.2049 120.8009 118.4216 118.4026 123.1757 120.0007 119.997 120.0023 120.0046 119.9939 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 22 22 7 7 22 22 19 19 7 7 19 19 8 8 4 4 5 5 4 4 6 6 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 23 23 10 10 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 7 7 19 19 8 8 19 19 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 9 5 9 6 10 6 10 4 9 3 6 4 10 3 5 11 13 11 13 12 14 12 14 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 20 27 20 27 21 28 21 28 20 29 20 29 21 30 21 30 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 0.8078 -179.3856 -176.5053 3.3013 -0.8109 179.3684 176.5016 -3.3191 -0.1377 -179.9477 179.5431 -0.537 0.1432 179.9669 -179.5459 0.5341 -149.8082 30.1054 30.0009 -150.0855 149.8199 -30.2667 -30.0032 149.9102 179.9308 0.3818 0.0172 -179.5319 -179.9208 1.0215 -0.0071 -179.0649 179.9172 -0.5292 0.0042 179.5578 -179.9172 -0.8981 -0.0042 179.0149 -0.0257 -179.9149 179.5348 -0.3543 -0.0095 179.8856 -179.5749 0.3202 0.0057 -179.7873 179.0921 -0.7008 0.0095 179.7916 -179.0405 0.7416 179.9675 0.0242 -0.1452 179.9116 179.9557 0.0148 0.0623 -179.8786 -179.9574 -0.0142 -0.1678 179.7754 -179.9557 -0.0148 0.2658 -179.7934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9419 LenP2D= 30103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00418 0.00887 0.01079 0.01748 0.01767 0.01809 0.02127 0.02153 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02161 0.02164 0.02166 0.02171 0.02175 0.02177 0.02196 0.02208 0.02450 0.03274 0.08883 0.14915 0.15730 0.15984 0.15993 0.15999 0.15999 0.16000 0.16000 0.16004 0.20728 0.22000 0.22028 0.22981 0.23051 0.23826 0.24000 0.24374 0.24862 0.24998 0.24999 0.25000 0.25000 0.25008 0.25863 0.26429 0.28897 0.33361 0.33506 0.34086 0.35160 0.35161 0.35164 0.35196 0.35207 0.35226 0.35235 0.35427 0.42172 0.42283 0.42327 0.42608 0.42947 0.45055 0.45068 0.45965 0.46410 0.46473 0.46476 0.46520 0.46568 0.46778 0.47259 0.48320 0.49743 0.61366 0.67285 0.94373 RFO step: Lambda=-1.21775775D-08. 1 2 0.00041305 0.00000009 0.00000065 0.00000064 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 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 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 3.43291 3.43291 2.36630 2.65642 2.65642 1.92728 2.50202 2.72410 2.50202 2.72409 2.80557 2.80557 2.68447 2.68514 2.68447 2.68514 2.65952 2.06743 2.65952 2.06743 2.66519 2.07266 2.66519 2.07266 2.66567 2.06627 2.66567 2.06627 2.66298 2.06610 2.66298 2.06610 2.07781 2.10264 2.10265 2.07461 2.07461 2.11639 2.06541 2.10139 2.11638 2.06542 2.10138 2.06087 2.14247 2.07979 2.06087 2.14247 2.07979 2.10722 2.06171 2.11424 2.10722 2.06170 2.11425 2.10610 2.11919 2.05700 2.10611 2.11920 2.05699 2.07369 2.10732 2.10217 2.07369 2.10732 2.10217 2.07278 2.10933 2.10100 2.07278 2.10933 2.10100 2.11086 2.11086 2.06133 2.08136 2.07515 2.12666 2.08136 2.07515 2.12666 0.15250 -2.99120 -2.97563 0.16386 -0.15250 2.99120 2.97563 -0.16386 0.06564 -3.07380 2.87865 -0.28031 -0.06564 3.07380 -2.87865 0.28031 -2.84088 0.31201 0.29862 -2.83167 2.84098 -0.31191 -0.29853 2.83177 3.13935 -0.00757 -0.01313 3.12314 -3.13995 0.04814 0.01307 -3.08203 -3.13935 0.00756 0.01312 -3.12316 3.13994 -0.04813 -0.01306 3.08205 0.00181 -3.13720 -3.13430 0.00988 -0.00180 3.13720 3.13431 -0.00987 -0.00170 -3.13072 3.09502 -0.03400 0.00170 3.13072 -3.09504 0.03399 -3.13674 0.01002 0.00227 -3.13415 3.13675 -0.01002 -0.00226 3.13415 3.13668 -0.01006 -0.01742 3.11902 -3.13669 0.01006 0.01740 -3.11903 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00005 0.00006 0.00003 0.00002 -0.00006 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00010 -0.00010 0.00006 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00011 -0.00019 0.00035 0.00028 0.00012 0.00018 -0.00034 -0.00028 -0.00011 -0.00004 0.00029 0.00033 0.00011 0.00004 -0.00029 -0.00033 0.00035 0.00022 0.00028 0.00015 -0.00037 -0.00025 -0.00031 -0.00019 0.00003 -0.00003 0.00016 0.00010 0.00001 -0.00002 -0.00013 -0.00015 -0.00004 0.00002 -0.00015 -0.00009 0.00000 0.00002 0.00012 0.00014 -0.00007 0.00003 -0.00001 0.00009 0.00005 -0.00004 0.00000 -0.00009 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00011 -0.00006 0.00001 -0.00016 -0.00011 0.00007 -0.00002 0.00016 -0.00008 0.00009 -0.00006 0.00011 0.00009 -0.00010 0.00007 -0.00011 -0.00006 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00021 -0.00020 0.00078 0.00080 0.00022 0.00019 -0.00078 -0.00080 -0.00009 -0.00010 0.00033 0.00038 0.00008 0.00011 -0.00033 -0.00038 0.00031 0.00019 0.00033 0.00020 -0.00034 -0.00023 -0.00037 -0.00026 0.00004 0.00000 0.00016 0.00012 0.00000 -0.00003 -0.00013 -0.00016 -0.00005 0.00000 -0.00015 -0.00011 0.00001 0.00003 0.00012 0.00014 -0.00007 0.00000 -0.00003 0.00004 0.00006 0.00000 0.00001 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00009 -0.00006 0.00002 -0.00012 -0.00009 0.00006 -0.00003 0.00013 -0.00005 0.00009 -0.00003 0.00011 0.00006 -0.00009 0.00004 -0.00011 3.43286 3.43286 2.36633 2.65642 2.65642 1.92730 2.50202 2.72405 2.50202 2.72405 2.80560 2.80559 2.68445 2.68513 2.68445 2.68513 2.65954 2.06742 2.65954 2.06742 2.66520 2.07265 2.66520 2.07265 2.66567 2.06627 2.66567 2.06627 2.66298 2.06611 2.66298 2.06611 2.07781 2.10264 2.10264 2.07466 2.07466 2.11639 2.06538 2.10141 2.11639 2.06538 2.10141 2.06092 2.14240 2.07981 2.06092 2.14240 2.07981 2.10720 2.06177 2.11420 2.10720 2.06177 2.11421 2.10609 2.11917 2.05703 2.10610 2.11918 2.05702 2.07372 2.10730 2.10217 2.07372 2.10730 2.10217 2.07280 2.10930 2.10102 2.07280 2.10930 2.10102 2.11085 2.11085 2.06135 2.08136 2.07518 2.12664 2.08136 2.07518 2.12664 0.15229 -2.99140 -2.97485 0.16466 -0.15228 2.99139 2.97485 -0.16467 0.06556 -3.07390 2.87898 -0.27992 -0.06556 3.07391 -2.87898 0.27993 -2.84057 0.31220 0.29895 -2.83147 2.84064 -0.31214 -0.29890 2.83152 3.13939 -0.00757 -0.01297 3.12326 -3.13994 0.04811 0.01294 -3.08219 -3.13940 0.00756 0.01296 -3.12326 3.13995 -0.04810 -0.01294 3.08220 0.00173 -3.13720 -3.13433 0.00992 -0.00173 3.13720 3.13433 -0.00992 -0.00169 -3.13074 3.09505 -0.03399 0.00169 3.13074 -3.09506 0.03399 -3.13666 0.00996 0.00229 -3.13428 3.13666 -0.00996 -0.00229 3.13428 3.13663 -0.00997 -0.01745 3.11914 -3.13663 0.00997 0.01745 -3.11914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001904 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.698598e-08 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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 19 7 8 22 7 19 8 19 9 10 11 13 12 14 15 23 16 24 17 25 18 26 20 27 21 28 20 29 21 30 1.8166 1.8166 1.2522 1.4057 1.4057 1.0199 1.324 1.4415 1.324 1.4415 1.4846 1.4846 1.4206 1.4209 1.4206 1.4209 1.4074 1.094 1.4074 1.094 1.4104 1.0968 1.4104 1.0968 1.4106 1.0934 1.4106 1.0934 1.4092 1.0933 1.4092 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 7 8 4 4 5 4 4 6 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 20 12 12 21 13 13 20 14 14 21 3 3 5 1 1 15 2 2 16 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 22 22 19 19 5 9 9 6 10 10 11 13 13 12 14 14 15 23 23 16 24 24 17 25 25 18 26 26 20 27 27 21 28 28 20 29 29 21 30 30 5 6 6 15 17 17 16 18 18 119.0497 120.4726 120.4731 118.8664 118.8667 121.2602 118.339 120.4006 121.2599 118.3396 120.4003 118.079 122.7545 119.1634 118.0789 122.7547 119.1632 120.7347 118.1275 121.1371 120.7348 118.127 121.1375 120.6708 121.4204 117.8573 120.671 121.4209 117.8567 118.8139 120.7407 120.4452 118.8139 120.7406 120.4454 118.7617 120.8558 120.3785 118.7617 120.8558 120.3785 120.9434 120.9435 118.1055 119.2531 118.8976 121.8487 119.2531 118.8975 121.8487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 22 22 7 7 22 22 19 19 7 7 19 19 8 8 4 4 5 5 4 4 6 6 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 23 23 10 10 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 8 8 8 8 7 7 19 19 8 8 19 19 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 9 5 9 6 10 6 10 4 9 3 6 4 10 3 5 11 13 11 13 12 14 12 14 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 20 27 20 27 21 28 21 28 20 29 20 29 21 30 21 30 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 8.7376 -171.383 -170.4909 9.3885 -8.7376 171.383 170.4909 -9.3885 3.7611 -176.1159 164.9345 -16.0604 -3.7611 176.1159 -164.9345 16.0604 -162.7706 17.877 17.1099 -162.2425 162.7761 -17.8709 -17.1044 162.2487 179.8715 -0.4335 -0.7521 178.9428 -179.9056 2.7583 0.7487 -176.5874 -179.8716 0.4332 0.7515 -178.9437 179.9054 -2.7576 -0.7483 176.5887 0.1036 -179.7483 -179.5822 0.566 -0.103 179.7486 179.583 -0.5655 -0.0972 -179.3771 177.3316 -1.9483 0.0971 179.3773 -177.3326 1.9476 -179.7222 0.574 0.13 -179.5738 179.7225 -0.5742 -0.1295 179.5738 179.7186 -0.5766 -0.9979 178.7069 -179.7191 0.5766 0.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.0859999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.795600 0.000000 8.916014 8.911123 0.000000 6.810902 6.806980 3.876312 0.000000 6.733188 8.759423 2.258585 2.332109 0.000000 8.763996 6.728529 2.258399 2.332343 2.458901 0.000000 6.001455 8.172615 3.421565 1.380550 1.308010 2.763490 0.000000 8.176606 5.997421 3.421088 1.380581 2.762949 1.307833 2.409501 0.000000 4.510499 9.173530 4.671321 2.496558 2.413064 4.253967 1.490957 3.774755 0.000000 9.176311 4.506782 4.670898 2.495722 4.253088 2.412839 3.774054 1.490640 4.990101 0.000000 3.999934 10.426701 4.998512 3.703823 2.887155 5.114941 2.499361 4.869755 1.394686 6.173972 0.000000 10.426719 3.999908 4.994826 3.700361 5.110889 2.883358 4.866205 2.495831 6.171230 1.392948 7.246001 0.000000 3.999784 9.043939 5.839005 2.960362 3.623501 5.077929 2.499891 4.318593 1.394991 5.255560 2.415945 6.565297 0.000000 9.044549 3.999780 5.834703 2.956349 5.073147 3.619826 4.314245 2.496454 5.252434 1.393126 6.564644 2.416034 5.142400 0.000000 2.703183 11.442230 6.357740 4.871993 4.260859 6.474503 3.781215 6.130546 2.415867 7.352392 1.394916 8.482198 2.789666 7.580302 0.000000 11.442294 2.703131 6.353532 4.868356 6.470332 4.256595 6.126918 3.777401 7.349742 2.412722 8.482404 1.394927 7.580580 2.789711 9.661001 0.000000 2.703179 10.197912 7.037820 4.333743 4.790605 6.445296 3.781610 5.702517 2.416156 6.599938 2.789930 7.908507 1.394847 6.388177 2.416147 8.879550 0.000000 10.198727 2.703044 7.033022 4.329985 6.440605 4.786287 5.698459 3.777886 6.597215 2.412939 7.908334 2.789910 6.388029 1.394927 8.879684 2.416034 7.557200 0.000000 8.108013 8.103398 1.229430 2.646910 1.397801 1.397841 2.311749 2.311346 3.690882 3.690430 4.262056 4.258267 4.774669 4.770357 5.646449 5.642332 6.042797 6.038206 0.000000 1.720762 11.338605 7.259060 5.125180 5.045997 7.043338 4.280693 6.479607 2.789738 7.535097 2.416078 8.773068 2.415917 7.504506 1.394920 9.837754 1.394974 8.725413 6.407616 0.000000 11.339157 1.720707 7.254235 5.121442 7.038823 5.041376 6.475763 4.276714 7.532516 2.786075 8.773273 2.416080 7.504525 2.416004 9.838006 1.394854 8.725305 1.394922 6.403034 9.816600 0.000000 6.533852 6.530607 4.890688 1.015579 3.238887 3.239168 2.074854 2.075139 2.667995 2.667295 3.958237 3.955460 2.677186 2.674208 4.926302 4.923315 3.970803 3.968036 3.661492 4.931302 4.928429 0.000000 4.844075 10.732538 4.454418 4.015636 2.643705 4.962304 2.728321 4.972254 2.167894 6.362790 1.086675 7.288336 3.409162 6.962559 2.140900 8.592834 3.876392 8.318337 3.927216 3.392037 9.048456 4.471749 0.000000 10.731935 4.844244 4.451185 4.012384 4.958437 2.640464 4.968828 2.725373 6.359821 2.167377 7.288075 1.086581 6.963102 3.409000 8.592171 2.141124 8.318216 3.876285 3.923787 9.047801 3.392120 4.468962 7.167703 0.000000 4.840934 8.198274 6.011738 2.704448 3.946097 4.898720 2.733385 3.965785 2.170584 4.669192 3.410474 6.035975 1.086438 4.333314 3.875748 6.934187 2.137789 5.516168 4.871238 3.389828 6.714259 2.203859 4.323940 6.574938 0.000000 8.199348 4.841057 6.007192 2.700725 4.893647 3.942758 3.961181 2.730730 4.665869 2.170030 6.034836 3.410390 4.333186 1.086369 6.933804 3.875724 5.516633 2.138043 4.866794 6.714493 3.389970 2.201515 6.573708 4.323509 3.421902 0.000000 2.866357 12.415624 6.850570 5.805485 4.921544 7.229992 4.644545 7.004175 3.395524 8.273550 2.146424 9.340336 3.876615 8.583309 1.087025 10.552827 3.406524 9.889086 6.284491 2.163328 10.799960 5.923506 2.447507 9.366307 4.962753 7.978172 0.000000 12.415391 2.866397 6.846545 5.801951 7.226036 4.917440 7.000715 4.640893 8.270939 3.392678 9.340640 2.146342 8.583549 3.876641 10.552761 1.087007 9.888769 3.406421 6.280582 10.799512 2.163289 5.920474 9.367167 2.447789 7.978530 4.962710 11.404601 0.000000 2.866295 10.300726 7.948882 4.986319 5.725112 7.183303 4.645137 6.326301 3.395896 7.051294 3.876865 8.394779 2.146498 6.629922 3.406492 9.247671 1.087014 7.681375 6.910955 2.163351 8.932323 4.463321 4.963380 8.914890 2.443191 5.670784 4.313766 10.288888 0.000000 10.301676 2.866278 7.943764 4.982637 7.178432 5.720729 6.322128 4.641545 7.048522 3.392907 8.394382 3.876805 6.629299 2.146392 9.247753 3.406402 7.681138 1.086975 6.906160 8.932382 2.163360 4.460709 8.914799 4.963234 5.669511 2.443362 10.289251 4.313721 7.651002 0.000000 0.4784526 0.0970065 0.0816731 -14.01166 -10.02248 -10.02231 -10.00821 -9.98823 -9.98817 -9.95404 -9.95371 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6.521123 2.183161 9.275309 3.451106 7.576116 1.093334 7.102263 8.881201 2.177040 4.478372 8.952259 5.019640 5.493404 2.484006 10.351885 4.348273 7.527437 0.000000 0.4626565 0.0954247 0.0792656 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9382 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.19D-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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1734.90845005217 -1734.25635007572 0.652099976451 -1735.00433218751 -0.747982111784 -1735.27511663555 -0.270784448048 -1735.30484812312 -0.029731487567 -1735.34460051687 -0.039752393751 -1735.34713724909 -0.002536732219 -1735.34727319612 -0.000135947027 -1735.34731139538 -0.000038199265 -1735.34731711685 -0.000005721471 -1735.34734701744 -0.000029900585 -1735.34734938941 -0.000002371969 -1735.34734682572 0.000002563692 -1735.34735185488 -0.000005029167 -1735.34735204163 -0.000000186746 -1735.34735204947 -0.000000007844 -1735.34735204961 -0.000000000142 -1735.34735204970 -0.000000000090 -1735.34735204969 0.000000000019 -1735.34735205 19 1.730336195346e+03 -7.408345743144e+03 2.280419570810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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. -2.57774520e-03 -3.17429638e+00 -4.18337193e-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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037275465 -0.021776468 -0.001635546 0.037317807 -0.021803836 -0.001575638 -0.000017766 0.050375341 0.003457217 -0.000143964 -0.033516771 -0.000043754 -0.018758217 -0.007634179 -0.001026943 0.018619957 -0.007569876 -0.001041272 -0.021934442 0.002103255 -0.000597467 0.021584366 0.001913331 -0.000718210 0.030302264 0.006504441 0.000129893 -0.032305471 0.007961504 0.000338470 -0.008345007 0.009616751 -0.005655978 0.009854086 0.009491935 -0.006096991 0.000342455 -0.010026797 0.001252039 0.000527267 -0.011410171 0.001608212 -0.006181795 0.009168819 -0.005034618 0.006428961 0.009351483 -0.005181005 0.003348065 -0.013257503 0.006377416 -0.003397995 -0.013497991 0.006552579 0.000031992 0.017456290 -0.000078547 0.023074015 0.012603136 0.001491097 -0.023134890 0.012540590 0.001362923 0.000028646 -0.005156178 -0.002454356 0.004287621 0.004883869 0.000608518 -0.004347187 0.004884375 0.000625964 0.005006201 -0.002539146 0.003853448 -0.005013560 -0.002461353 0.003824817 -0.004842815 0.000688205 -0.001786437 0.004890648 0.000655387 -0.001785054 -0.002488044 -0.004755863 0.001609119 0.002542266 -0.004792577 0.001620099 0.050375341 0.012776878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1735.37080180833 -1735.37081678251 -0.000014974179 -1735.37081664476 0.000000137753 -1735.37081689314 -0.000000248384 -1735.37081693538 -0.000000042238 -1735.37081694443 -0.000000009057 -1735.37081694484 -0.000000000408 -1735.37081694489 -0.000000000050 -1735.37081694487 0.000000000018 -1735.37081694 9 1.728930057102e+03 -7.359096070648e+03 2.256640799206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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 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 -100.726171 -100.726171 -18.743739 -14.093031 -14.019768 -14.019763 -10.028438 -10.028434 -10.025558 -9.997707 -9.997705 -9.961262 -9.961252 -9.957892 -9.957884 -9.952030 -9.952028 -9.947166 -9.947164 -9.943627 -9.943624 -9.205160 -9.205158 -7.030966 -7.030966 -7.017295 -7.017295 -7.016674 -7.016673 -0.981977 -0.944692 -0.864661 -0.847739 -0.838548 -0.836000 -0.791886 -0.789836 -0.722898 -0.721523 -0.716671 -0.712761 -0.643550 -0.630224 -0.597536 -0.589137 -0.580305 -0.562298 -0.552899 -0.527198 -0.500841 -0.494409 -0.456500 -0.454216 -0.449859 -0.446374 -0.438454 -0.424001 -0.417559 -0.416753 -0.416186 -0.386477 -0.379534 -0.367960 -0.359357 -0.358840 -0.354621 -0.350617 -0.348976 -0.343315 -0.315435 -0.301333 -0.290828 -0.290406 -0.277794 -0.269599 -0.269236 -0.254970 -0.245148 -0.237364 -0.224311 -0.211476 -0.119262 -0.113049 -0.079379 -0.078686 -0.046079 -0.038290 -0.037244 -0.034296 0.007251 0.031751 0.068855 0.074511 0.075657 0.078322 0.106715 0.115642 0.123680 0.127480 0.130607 0.131547 0.135601 0.143583 0.149252 0.157011 0.169219 0.175798 0.189685 0.196273 0.198794 0.208153 0.221750 0.224732 0.238409 0.252125 0.259069 0.262743 0.270837 0.275334 0.285249 0.286555 0.288913 0.297195 0.300330 0.305582 0.309689 0.316760 0.325786 0.327545 0.333167 0.334417 0.346589 0.352932 0.356147 0.358398 0.364628 0.366751 0.370297 0.373803 0.379650 0.381343 0.384068 0.386251 0.396855 0.401650 0.411003 0.413807 0.436383 0.450030 0.452523 0.464518 0.483099 0.483868 0.487509 0.493741 0.497804 0.510619 0.525547 0.553047 0.573938 0.578054 0.581725 0.586105 0.591105 0.602193 0.616503 0.633357 0.659753 0.663750 0.664075 0.666734 0.670588 0.680863 0.691893 0.694987 0.716185 0.733783 0.741594 0.770274 0.780317 0.782373 0.798699 0.816850 0.832570 0.834542 0.883226 0.891911 0.905908 0.913979 0.934799 0.946606 0.949227 0.964069 0.975995 0.982930 1.012021 1.021917 1.044365 1.045270 1.072766 1.091495 1.147776 1.153441 1.173249 1.179606 1.215658 1.217572 1.257410 1.312631 1.313450 1.419706 1.428119 1.457204 1.463060 1.661421 5.852281 5.852416 5.884214 5.884506 5.886568 5.886937 8.785518 8.791071 22.224397 22.308481 22.427978 22.454465 22.454877 22.531510 22.532671 22.549433 22.549545 22.641113 22.646385 22.659440 22.667288 22.738151 22.744735 31.418961 31.525712 31.535579 41.535422 217.687323 217.693669 137.016869 137.016870 29.117067 22.043681 22.044064 22.044909 15.955174 15.955672 15.957382 15.956436 15.956668 15.952797 15.953932 15.954221 15.955166 15.954564 15.954731 15.954313 15.954578 15.953963 15.954290 21.398126 21.398124 20.479021 20.479021 20.497481 20.497481 20.497837 20.497837 1.984956 2.411226 1.939997 2.145627 1.855729 1.949550 2.265730 2.274036 1.710435 1.634291 1.936475 2.027877 1.930148 1.880752 1.488049 1.576272 1.684239 1.624013 1.448110 1.618093 1.521618 1.432809 1.726237 1.385963 1.550670 1.474240 1.277855 1.547997 1.599227 1.203294 1.309483 1.050716 1.138838 2.063803 1.852268 1.812108 1.811676 1.383262 1.489374 1.440806 1.749232 1.812150 2.380558 2.389230 1.994378 1.159217 1.162163 1.832758 1.741463 2.002854 2.122620 2.308280 1.724331 1.782169 1.398041 1.400699 1.944001 1.842690 2.581815 2.620507 1.568093 2.098418 1.799699 1.468910 1.833043 1.278105 2.263135 1.837827 1.311430 1.428486 1.502691 1.517616 1.638981 1.235829 1.486751 1.599934 1.589970 1.036601 1.562149 1.494927 1.273754 1.680606 1.610613 1.712204 1.290411 1.293999 1.558707 1.720110 1.493952 1.429322 1.948247 1.588366 1.387858 1.798293 1.360908 1.477064 1.344350 1.844820 1.763144 1.828466 1.488408 1.673042 2.409201 1.622828 2.205134 1.807542 1.826199 1.624117 1.972322 1.479395 1.879905 1.521602 1.987520 2.240314 2.560361 2.025123 1.492347 2.144899 2.056757 1.553837 2.785168 1.810318 2.291080 1.605044 2.494999 2.696650 3.324524 2.544017 2.699632 2.245763 2.282234 2.207972 3.361219 3.444068 2.034929 2.238764 3.027685 3.000606 2.363348 2.088321 2.263868 3.122045 3.171358 2.340405 2.518205 2.489638 2.514618 2.389798 2.491030 2.818500 2.631693 2.748362 2.823942 2.754003 2.649701 2.791268 2.716844 2.849339 2.617516 2.686541 2.995911 2.910410 2.908976 2.754354 2.808440 2.818753 3.084148 3.073301 2.671918 2.884714 3.501747 3.340447 2.961243 3.033597 2.768350 2.639620 2.908764 2.725539 3.618495 2.757573 2.774977 3.133060 3.017784 4.113016 4.026740 5.084524 16.518245 16.518220 16.514111 16.513984 16.580361 16.580877 34.861039 34.864235 57.409386 57.407557 57.396042 57.409323 57.411233 57.407041 57.407376 57.401715 57.401188 57.394134 57.392643 57.396824 57.397274 57.381837 57.382506 80.074987 80.072038 80.068734 105.846404 561.921605 561.928575 1.728930057102D+03 PT4316.700S Fri May 5 12:53:09 2017 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H 0.019075 0.019033 -0.158221 -0.444074 0.000858 0.000895 0.114979 0.115005 0.355764 0.356788 -0.342316 -0.342348 -0.377715 -0.378576 -0.199482 -0.199625 -0.210250 -0.210352 -0.214956 -0.164601 -0.165083 0.335479 0.290086 0.290371 0.228294 0.228841 0.265579 0.265602 0.260457 0.260494 0.00000 -14.01976 -10.02844 -10.02843 -10.02556 -9.99771 -9.99771 -9.96126 -9.96125 -9.95789 -9.95788 -9.95203 -9.95203 -9.94717 -9.94716 -9.94363 -9.94362 -9.20516 -9.20516 -7.03097 -7.03097 -7.01730 -7.01730 -7.01667 -7.01667 -0.98198 -0.94469 -0.86466 -0.84774 -0.83855 -0.83600 -0.79189 -0.78984 -0.72290 -0.72152 -0.71667 -0.71276 -0.64355 -0.63022 -0.59754 -0.58914 -0.58031 -0.56230 -0.55290 -0.52720 -0.50084 -0.49441 -0.45650 -0.45422 -0.44986 -0.44637 -0.43845 -0.42400 -0.41756 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0.23251 1.17437 0.81401 0.75055 0.55825 0.92809 0.90798 0.77692 0.16027 0.04597 0.23252 1.17438 0.81406 0.75353 0.53637 0.95184 0.89356 0.77218 0.13787 -0.03818 0.21605 1.17438 0.81406 0.75353 0.53637 0.95185 0.89355 0.77218 0.13796 -0.03828 0.21606 1.17437 0.81408 0.75310 0.52398 0.89460 0.94205 0.78150 -0.05976 0.17745 0.21798 1.17437 0.81408 0.75310 0.52398 0.89459 0.94207 0.78149 -0.05979 0.17748 0.21798 1.17449 0.81420 0.79029 0.29240 0.84566 0.87731 0.76856 0.30173 0.08999 0.18051 1.17453 0.81397 0.75511 0.63659 0.80442 0.90407 0.81701 -0.02931 -0.00319 0.23091 1.17453 0.81397 0.75511 0.63659 0.80450 0.90399 0.81701 -0.02929 -0.00322 0.23091 0.49106 0.17816 0.50605 0.19502 0.50605 0.19502 0.51687 0.27326 0.51687 0.27327 0.50992 0.22360 0.50992 0.22360 0.51072 0.22738 0.51072 0.22738 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H -0.030193 -0.030193 -0.160013 -0.466100 -0.060839 -0.060846 0.153169 0.153178 0.322726 0.322726 -0.322726 -0.322722 -0.348947 -0.348935 -0.211653 -0.211655 -0.219360 -0.219362 -0.135145 -0.104108 -0.104109 0.330778 0.298921 0.298924 0.209867 0.209857 0.266477 0.266477 0.261903 0.261903 0.00000 -7.40103710e-04 -2.92384171e+00 1.35436394e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 -7.4317 0.0034 7.4317 -136.3234 -155.3778 -136.9642 -0.0031 0.0001 -1.4631 6.5651 -12.4893 5.9243 -0.0031 0.0001 -1.4631 0.1754 -44.2695 2.6024 -0.0281 109.6160 -19.3993 0.0418 37.3146 20.9706 0.0091 -13078.5601 -3163.4996 -193.6482 1.2416 0.4201 1.2180 155.8731 0.4371 134.1519 -2633.8161 -2246.6729 -493.0360 -12.5807 0.1700 0.4471 0 -1735.3708169 6.32E-9 1.264E-5 4.8809701,-9.2855121,4.404542,-0.0022985,0.0000925,-1.0878081 C01 [X(C15H9Cl2N3O1)] -0.0007401 -2.9238417 0.0013544 @ 0.000016973 0.000010701 -0.000005224 -0.000017009 0.000010588 -0.000005400 -0.000000069 0.000041443 -0.000000535 0.000000061 -0.000004260 0.000031790 0.000026368 0.000018183 -0.000010368 -0.000025607 0.000016767 -0.000009825 -0.000003946 -0.000005249 0.000001551 0.000002738 -0.000003378 0.000001296 -0.000009686 0.000002102 0.000011912 0.000011790 0.000000884 0.000011118 0.000009801 0.000004525 -0.000006827 -0.000011633 0.000004813 -0.000006783 0.000010999 0.000001104 -0.000001400 -0.000012123 0.000001172 -0.000001208 0.000001721 -0.000002943 0.000005093 -0.000001234 -0.000003478 0.000004691 -0.000003048 0.000004447 -0.000004922 0.000003454 0.000004260 -0.000005196 -0.000000476 -0.000058743 0.000024526 -0.000029588 -0.000016728 0.000004785 0.000029598 -0.000016456 0.000005727 0.000000430 0.000000988 -0.000023455 -0.000003630 -0.000002495 0.000001440 0.000004091 -0.000002659 0.000001683 -0.000002316 -0.000002489 -0.000006416 0.000002221 -0.000002021 -0.000006317 -0.000000296 0.000002133 -0.000001225 0.000000381 0.000001959 -0.000001217 0.000003471 -0.000002572 -0.000004691 -0.000003437 -0.000002596 -0.000004606 309.0859999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000035616 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.0859999999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26420.inp" -scrdir="/scratch/" chk=000035616-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 000035616 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000067 0.000022 0.007849 0.001911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.462132e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.1544020907 244 564 244 81 81 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 30 30 30 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 0 309.0859999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.007548 0.000000 9.093215 9.093204 0.000000 6.923551 6.923566 3.986562 0.000000 6.849958 8.892964 2.345697 2.379217 0.000000 8.892958 6.849954 2.345696 2.379214 2.472630 0.000000 6.113598 8.300235 3.510864 1.405717 1.324009 2.782849 0.000000 8.300222 6.113600 3.510867 1.405716 2.782854 1.324012 2.423031 0.000000 4.629863 9.262870 4.768221 2.482247 2.438568 4.264019 1.484645 3.767491 0.000000 9.262858 4.629866 4.768216 2.482252 4.264023 2.438565 3.767496 1.484644 4.948281 0.000000 4.098994 10.625682 5.005080 3.744264 2.847820 5.136002 2.491494 4.910147 1.420558 6.211056 0.000000 10.625683 4.098996 5.005060 3.744280 5.135997 2.847799 4.910152 2.491494 6.211062 1.420560 7.388276 0.000000 4.097061 9.057262 6.034245 2.945335 3.725280 5.126478 2.550661 4.319738 1.420914 5.180767 2.450350 6.562394 0.000000 9.057243 4.097060 6.034253 2.945335 5.126495 3.725293 4.319749 2.550663 5.180769 1.420915 6.562387 2.450349 5.016157 0.000000 2.791845 11.656649 6.382846 4.924054 4.248751 6.511481 3.795527 6.185883 2.458071 7.400468 1.407357 8.644752 2.832439 7.577325 0.000000 11.656653 2.791847 6.382826 4.924071 6.511480 4.248734 6.185892 3.795528 7.400478 2.458074 8.644753 1.407358 7.577339 2.832439 9.846829 0.000000 2.785695 10.241028 7.225082 4.346698 4.886185 6.506626 3.837247 5.728482 2.460203 6.557285 2.832764 7.949074 1.410357 6.280227 2.464446 8.921497 0.000000 10.241013 2.785694 7.225084 4.346702 6.506640 4.886193 5.728494 3.837248 6.557289 2.460205 7.949067 2.832764 6.280234 1.410356 8.921484 2.464447 7.466311 0.000000 8.271926 8.271920 1.252191 2.751258 1.441531 1.441527 2.381982 2.381984 3.760162 3.760158 4.272220 4.272203 4.925395 4.925405 5.677954 5.677938 6.189680 6.189685 0.000000 1.816619 11.463382 7.351076 5.142381 5.071903 7.076483 4.297086 6.506065 2.813260 7.526559 2.425719 8.868479 2.426422 7.435768 1.410612 9.948342 1.409189 8.690228 6.481142 0.000000 11.463378 1.816620 7.351066 5.142393 7.076489 5.071898 6.506075 4.297087 7.526568 2.813263 8.868476 2.425719 7.435781 2.426421 9.948336 1.410613 8.690238 1.409188 6.481136 9.848817 0.000000 6.661988 6.662024 4.983992 1.019874 3.290586 3.290588 2.114302 2.114306 2.668020 2.668040 4.031492 4.031535 2.639902 2.639897 5.012403 5.012450 3.975777 3.975786 3.759945 4.966773 4.966805 0.000000 4.975583 10.940955 4.316673 4.027052 2.482074 4.920319 2.657641 4.974924 2.163391 6.387489 1.094039 7.424780 3.431420 6.956282 2.184010 8.754795 3.926454 8.361641 3.817327 3.428890 9.145945 4.529324 0.000000 10.940953 4.975589 4.316635 4.027063 4.920298 2.482031 4.974919 2.657634 6.387488 2.163388 7.424774 1.094039 6.956281 3.431418 8.754790 2.184015 8.361642 3.926455 3.817291 9.145944 3.428893 4.529366 7.299455 0.000000 4.939012 8.116567 6.276407 2.676008 4.094550 4.964996 2.813850 3.955428 2.201563 4.541838 3.455678 5.958605 1.096805 4.147398 3.928100 6.843558 2.153536 5.333845 5.075941 3.409452 6.560110 2.108079 4.350181 6.496459 0.000000 8.116533 4.939005 6.276439 2.676000 4.965032 4.094585 3.955447 2.813862 4.541838 2.201569 5.958598 3.455683 4.147385 1.096805 6.843540 3.928101 5.333821 2.153529 5.075974 6.560084 3.409447 2.108026 6.496465 4.350184 3.189269 0.000000 2.923810 12.690689 6.844549 5.883359 4.903307 7.282331 4.670090 7.086477 3.452155 8.362575 2.179310 9.558875 3.925813 8.615279 1.093423 10.800148 3.451503 9.972479 6.303160 2.179107 10.964459 6.039122 2.531999 9.591264 5.021276 7.912343 0.000000 12.690699 2.923815 6.844518 5.883379 7.282322 4.903283 7.086483 4.670089 8.362586 3.452157 9.558877 2.179310 8.615296 3.925812 10.800151 1.093422 9.972496 3.451503 6.303136 10.964469 2.179109 6.039175 9.591268 2.532004 7.912362 5.021277 11.724348 0.000000 2.912863 10.314965 8.189397 5.018314 5.857419 7.274742 4.730091 6.372825 3.454940 7.013164 3.925943 8.427805 2.183163 6.521117 3.451107 9.275328 1.093335 7.576121 7.102252 2.177041 8.881216 4.478379 5.019641 8.952263 2.484017 5.493377 4.348273 10.351909 0.000000 10.314942 2.912861 8.189405 5.018313 7.274760 5.857431 6.372837 4.730091 7.013167 3.454940 8.427795 3.925943 6.521122 2.183161 9.275309 3.451107 7.576116 1.093334 7.102262 8.881200 2.177039 4.478372 8.952259 5.019640 5.493404 2.484006 10.351886 4.348273 7.527437 0.000000 C15H9Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,9,10,20,21,7,8,19,1,2,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1/rA:30ClClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s4s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s5s6;s1s15s17;s2s16s18;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4626565 0.0954247 0.0792656 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= 11628 NPrTT= 59119 LenC2= 9382 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.19D-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= 220 220 220 220 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1734.97608272442 -1734.30959267831 0.666490046113 -1735.03437107976 -0.724778401450 -1735.27060656746 -0.236235487696 -1735.33266556225 -0.062058994797 -1735.36376023920 -0.031094676951 -1735.37036125945 -0.006601020250 -1735.37073257036 -0.000371310906 -1735.37085801595 -0.000125445586 -1735.37087903453 -0.000021018587 -1735.37088373804 -0.000004703511 -1735.37083357468 0.000050163369 -1735.37083777796 -0.000004203287 -1735.37083682080 0.000000957158 -1735.37083795676 -0.000001135957 -1735.37083804354 -0.000000086781 -1735.37083804580 -0.000000002256 -1735.37083804587 -0.000000000067 -1735.37083804595 -0.000000000085 -1735.37083804597 -0.000000000014 -1735.37083805 20 1.728929858286e+03 -7.359095567237e+03 2.256640468815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200542 IEndB= 200542 NGot= 402653184 MDV= 402529063 LenX= 402529063 LenY= 402469086 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652636 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= 700000000 NMat= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.42D-14 1.08D-09 XBig12= 8.11D+02 1.59D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.42D-14 1.08D-09 XBig12= 2.87D+02 2.95D+00. 90 vectors produced by pass 2 Test12= 1.42D-14 1.08D-09 XBig12= 1.99D+00 2.81D-01. 90 vectors produced by pass 3 Test12= 1.42D-14 1.08D-09 XBig12= 1.91D-03 3.63D-03. 87 vectors produced by pass 4 Test12= 1.42D-14 1.08D-09 XBig12= 5.73D-07 6.20D-05. 26 vectors produced by pass 5 Test12= 1.42D-14 1.08D-09 XBig12= 5.85D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.08D-09 XBig12= 7.12D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.404 0.000 249.385 0.002 -5.821 77.517 571.626 -0.001 610.371 0.005 -14.515 120.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2827.800S Fri May 5 13:05:13 2017 -100.72617 -100.72617 -18.74374 -14.09303 -14.01977 -14.01977 -10.02844 -10.02844 -10.02556 -9.99771 -9.99771 -9.96127 -9.96126 -9.95790 -9.95789 -9.95203 -9.95203 -9.94717 -9.94717 -9.94363 -9.94363 -9.20516 -9.20516 -7.03097 -7.03097 -7.01730 -7.01730 -7.01668 -7.01668 -0.98198 -0.94469 -0.86466 -0.84774 -0.83855 -0.83600 -0.79189 -0.78984 -0.72290 -0.72153 -0.71667 -0.71276 -0.64355 -0.63023 -0.59754 -0.58914 -0.58031 -0.56230 -0.55290 -0.52720 -0.50084 -0.49441 -0.45650 -0.45422 -0.44986 -0.44638 -0.43846 -0.42400 -0.41756 -0.41676 -0.41619 -0.38648 -0.37954 -0.36796 -0.35936 -0.35884 -0.35462 -0.35062 -0.34898 -0.34332 -0.31544 -0.30134 -0.29083 -0.29041 -0.27779 -0.26960 -0.26924 -0.25497 -0.24515 -0.23737 -0.22431 -0.21148 -0.11926 -0.11305 -0.07938 -0.07869 -0.04608 -0.03829 -0.03725 -0.03430 0.00725 0.03175 0.06886 0.07450 0.07566 0.07832 0.10672 0.11561 0.12368 0.12748 0.13060 0.13154 0.13560 0.14355 0.14925 0.15701 0.16922 0.17581 0.18969 0.19625 0.19875 0.20817 0.22166 0.22473 0.23840 0.25213 0.25903 0.26273 0.27083 0.27533 0.28524 0.28656 0.28888 0.29721 0.30035 0.30559 0.30968 0.31676 0.32577 0.32754 0.33315 0.33441 0.34659 0.35292 0.35613 0.35838 0.36463 0.36675 0.37027 0.37381 0.37964 0.38135 0.38402 0.38623 0.39686 0.40163 0.41099 0.41379 0.43639 0.45002 0.45252 0.46452 0.48310 0.48384 0.48750 0.49374 0.49780 0.51062 0.52555 0.55302 0.57394 0.57806 0.58172 0.58610 0.59112 0.60220 0.61651 0.63336 0.65974 0.66376 0.66408 0.66672 0.67058 0.68088 0.69189 0.69504 0.71617 0.73379 0.74159 0.77025 0.78031 0.78235 0.79873 0.81687 0.83256 0.83453 0.88320 0.89192 0.90590 0.91398 0.93478 0.94661 0.94921 0.96411 0.97597 0.98293 1.01205 1.02195 1.04432 1.04524 1.07276 1.09149 1.14775 1.15343 1.17325 1.17962 1.21565 1.21757 1.25735 1.31261 1.31343 1.41971 1.42812 1.45722 1.46306 1.66143 5.85226 5.85240 5.88422 5.88451 5.88657 5.88694 8.78551 8.79106 22.22439 22.30848 22.42798 22.45446 22.45487 22.53151 22.53267 22.54943 22.54954 22.64111 22.64638 22.65944 22.66729 22.73815 22.74473 31.41896 31.52571 31.53558 41.53542 217.68732 217.69367 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H -0.030207 -0.030207 -0.160030 -0.466155 -0.060759 -0.060766 0.153138 0.153146 0.322693 0.322693 -0.322721 -0.322717 -0.348983 -0.348970 -0.211680 -0.211684 -0.219314 -0.219316 -0.135093 -0.104098 -0.104098 0.330788 0.298918 0.298922 0.209875 0.209865 0.266489 0.266489 0.261891 0.261892 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 Cl O N N N C C C C C C C C C C C C C C C -0.030207 -0.030207 -0.160030 -0.135368 -0.060759 -0.060766 0.153138 0.153146 0.322693 0.322693 -0.023803 -0.023795 -0.139108 -0.139106 0.054808 0.054806 0.042578 0.042576 -0.135093 -0.104098 -0.104098 0.00000 1.16180111e-06 -2.90807701e+00 -3.03639834e-01 3.55404331e+02 -4.36035722e-04 2.49384710e+02 1.77884363e-03 -5.82079284e+00 7.75170765e+01 -5.6204 -0.6348 -0.0026 -0.0025 -0.0021 6.1299 28.3783 32.6247 38.1699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3672 32.6189 38.1698 54.5261 60.1340 100.5539 117.5387 141.8780 171.1103 190.9124 233.0220 250.1725 279.7120 304.1246 307.8804 380.1094 393.5120 407.0134 407.5609 462.8609 466.2504 481.0612 490.9360 556.3707 606.1223 618.2580 625.1637 631.8424 655.6334 669.2212 679.5078 711.8058 731.0684 736.4339 778.4384 808.4827 818.0414 820.0746 831.9940 854.7549 856.6693 944.7263 946.4215 976.4955 977.3827 993.0218 993.4147 998.8864 1001.8364 1061.9426 1074.9918 1080.5165 1111.0202 1119.0086 1161.5318 1188.4263 1190.3099 1257.9622 1296.9333 1296.9374 1329.1617 1356.4298 1372.7662 1376.5969 1400.6717 1406.1928 1470.4084 1482.3372 1545.6155 1551.8226 1582.1673 1585.4839 1600.6060 1601.2246 1627.0328 3123.1665 3123.3270 3162.6808 3162.7035 3174.4167 3174.4366 3180.3507 3180.3920 3558.2743 4.8460 3.6966 11.4263 8.6632 10.5374 7.3844 9.8860 8.1195 10.1544 11.0735 12.6481 9.4676 8.0886 6.9590 6.8500 4.9888 7.2949 2.8771 2.9000 8.7120 8.8338 3.4752 3.3179 10.0166 7.4731 1.9501 6.9270 2.2454 5.6227 8.1460 5.0366 6.5379 3.4624 4.1270 6.3590 3.6704 1.7612 1.4567 8.3363 1.4522 1.5489 1.3926 1.3876 6.8342 8.1513 1.4782 1.4163 3.2115 3.4666 7.1501 2.7938 2.4629 1.3704 1.3736 2.8620 1.2051 1.1254 2.0953 1.2583 1.3053 4.4244 3.7351 5.5381 6.5386 4.1464 3.7216 2.3731 2.6381 3.6973 10.0370 6.3643 8.2241 6.0555 6.7095 11.9710 1.0895 1.0896 1.0893 1.0893 1.0952 1.0952 1.0976 1.0976 1.0778 0.0023 0.0023 0.0098 0.0152 0.0225 0.0440 0.0805 0.0963 0.1752 0.2378 0.4046 0.3491 0.3729 0.3792 0.3826 0.4247 0.6656 0.2808 0.2838 1.0997 1.1315 0.4738 0.4712 1.8268 1.6176 0.4392 1.5951 0.5282 1.4240 2.1495 1.3702 1.9517 1.0903 1.3187 2.2703 1.4135 0.6944 0.5772 3.3999 0.6251 0.6697 0.7323 0.7323 3.8395 4.5878 0.8588 0.8235 1.8880 2.0500 4.7508 1.9022 1.6942 0.9967 1.0134 2.2750 1.0028 0.9394 1.9536 1.2470 1.2936 4.6053 4.0490 6.1490 7.3004 4.7928 4.3358 3.0230 3.4154 5.2040 14.2409 9.3866 12.1804 9.1404 10.1355 18.6712 6.2612 6.2625 6.4196 6.4197 6.5025 6.5025 6.5412 6.5415 8.0403 0.5015 0.0007 0.6538 5.8578 0.1812 6.1354 7.2696 0.7707 0.5126 1.6101 0.0393 1.0681 5.2493 0.1590 0.1988 0.2113 13.1351 0.1896 0.3857 10.0393 17.7288 0.0838 45.2786 0.6959 0.8328 41.4461 0.6828 23.7995 6.6655 6.9133 15.6074 16.2251 0.1360 11.5097 64.5792 43.3825 1.0343 25.9996 10.5579 0.0682 72.5538 3.1502 0.0791 99.4335 7.6225 35.5815 3.8242 95.9785 10.8549 4.8022 96.4357 22.3178 55.6168 11.8119 68.6116 52.9732 3.3667 160.6361 0.1662 7.9077 22.7972 88.9392 9.3416 86.3566 0.7318 113.8921 227.3416 33.6787 405.6109 432.4955 29.0132 309.0277 181.3229 7.8290 68.1373 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