Gaussian 09 GINC-KIMIK2031 CBGUSER 000035668 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 328.5395999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12100.inp" -scrdir="/scratch/" chk=000035668.chk nprocshared=4 mem=7GB #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 000035668 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 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 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 9 10 10 21 9 21 9 11 12 10 13 14 15 22 16 23 17 24 18 25 19 26 19 27 20 28 20 29 1.7207 1.7209 1.7078 1.3394 1.3428 1.3429 1.3428 1.3394 1.3427 1.4469 1.3947 1.3949 1.4393 1.3985 1.3987 1.3949 1.0874 1.3949 1.0873 1.3949 1.0876 1.3949 1.0876 1.395 1.087 1.395 1.0871 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 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 9 10 9 9 9 11 10 10 13 4 4 6 4 4 5 7 7 15 7 7 16 8 8 17 8 8 18 11 11 19 12 12 19 13 13 20 14 14 20 1 1 15 2 2 17 3 3 5 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 10 21 21 11 12 12 13 14 14 6 7 7 5 8 8 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 19 27 27 20 28 28 20 29 29 15 16 16 17 18 18 5 6 6 113.0805 113.3678 113.0836 119.9973 119.9999 120.0028 120.263 120.2706 119.4664 127.2075 116.3912 116.4013 126.6291 116.7016 116.6693 120.0008 121.759 118.2377 120.0014 121.7557 118.24 120.2674 121.5373 118.1927 120.273 121.5381 118.1865 120.005 119.2117 120.7832 119.999 119.2124 120.7884 120.0036 119.211 120.7853 119.9934 119.2162 120.7902 120.039 119.97 119.991 120.0365 119.9673 119.9962 116.6851 116.6832 126.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 21 21 10 10 21 21 9 9 11 11 12 12 9 9 12 12 9 9 11 11 13 13 14 14 10 10 14 14 10 10 13 13 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 10 10 10 10 21 21 9 9 21 21 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 7 5 8 4 8 3 6 4 7 3 5 4 6 4 6 15 22 15 22 16 23 16 23 4 5 4 5 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 1 16 1 16 1 15 1 15 2 18 2 18 2 17 2 17 -0.0061 -179.9621 -0.0038 179.9886 0.0145 -179.9778 179.9977 -0.0179 0.0034 179.9593 179.9943 0.0098 29.9965 -149.9643 -149.9732 30.0659 -179.9603 0.6321 0.0095 -179.3981 179.9632 0.592 -0.0065 -179.3777 -29.9903 150.0028 150.0378 -29.9691 -179.9627 -0.5501 0.0094 179.422 179.9641 -0.6174 -0.008 179.4105 -0.0144 -179.879 179.4139 -0.4507 0.0085 -179.8761 179.4015 -0.483 -0.0078 179.8721 -179.4398 0.4402 0.0051 179.8675 -179.4327 0.4297 -179.9786 0.0163 -0.1161 179.8788 179.9815 -0.0134 -0.1358 179.8694 -179.9691 0.0048 0.1529 -179.8732 179.9704 -0.0035 0.1102 -179.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9563 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.57D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.01476 0.01943 0.01944 0.02066 0.02108 0.02115 0.02134 0.02138 0.02148 0.02153 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02179 0.02375 0.02449 0.02483 0.04379 0.06976 0.13970 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.17327 0.22000 0.22001 0.22984 0.23272 0.23999 0.24809 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25099 0.26766 0.28151 0.33498 0.34253 0.35088 0.35099 0.35120 0.35141 0.35156 0.35160 0.35163 0.35364 0.39061 0.41025 0.42191 0.42266 0.42293 0.42534 0.45968 0.46198 0.46369 0.46466 0.46466 0.46472 0.46488 0.48817 0.51314 0.52181 0.56248 0.56651 0.57094 0.59653 RFO step: Lambda=-7.55274147D-07. 1 2 3 0.00215755 0.00000531 0.00000000 0.00000166 0.00000096 0.00000096 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 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 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 3.43529 3.43532 3.42725 2.58891 2.58899 2.61519 2.54385 2.61511 2.54385 2.78942 2.68592 2.68619 2.78926 2.68597 2.68623 2.66053 2.06615 2.66083 2.06661 2.66051 2.06616 2.66081 2.06662 2.66620 2.06621 2.66601 2.06625 2.66620 2.06620 2.66601 2.06625 2.04021 1.99584 1.99586 2.10052 2.09597 2.08670 2.10056 2.09600 2.08663 2.15160 2.07678 2.05480 2.15155 2.07682 2.05480 2.10290 2.07484 2.10544 2.10253 2.07376 2.10690 2.10294 2.07480 2.10545 2.10257 2.07373 2.10688 2.07152 2.11079 2.10087 2.07174 2.10948 2.10196 2.07151 2.11077 2.10090 2.07174 2.10947 2.10198 2.07509 2.07712 2.13097 2.07509 2.07712 2.13098 2.02593 2.02596 2.23130 0.00162 3.13857 -0.00138 -3.13888 0.00105 3.13860 3.14115 -0.00101 -0.00150 -3.13851 -3.14094 0.00123 0.00260 3.13981 -3.13830 -0.00109 -3.14090 0.00095 0.00000 -3.14134 3.14094 -0.00029 0.00003 -3.14119 -0.00549 3.13997 3.13541 -0.00232 3.14084 -0.00097 -0.00006 3.14132 -3.14071 0.00063 0.00019 3.14153 0.00007 3.14116 3.14141 -0.00069 -0.00015 3.14134 3.14107 -0.00063 -0.00021 -3.14138 -3.14159 0.00043 -0.00004 -3.14153 -3.14137 0.00032 3.14114 -0.00019 0.00006 -3.14128 -3.14111 0.00023 0.00059 -3.14126 -3.14097 0.00037 0.00020 3.14153 3.14109 -0.00024 -0.00060 3.14125 0.00004 0.00003 -0.00007 0.00014 0.00011 0.00009 0.00005 0.00012 0.00005 0.00001 0.00007 0.00007 0.00005 0.00005 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00009 0.00009 -0.00007 -0.00005 0.00011 0.00001 0.00002 0.00006 -0.00012 -0.00001 -0.00002 -0.00008 0.00010 -0.00008 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00007 0.00009 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00018 0.00019 0.00018 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00005 -0.00190 0.00188 0.00182 -0.00161 -0.00118 0.00221 0.00012 0.00062 0.00135 -0.00239 -0.00020 -0.00070 -0.00080 0.00278 -0.00095 0.00262 0.00008 -0.00004 0.00024 0.00012 -0.00010 0.00011 -0.00026 -0.00004 0.00024 -0.00300 0.00039 -0.00285 -0.00009 0.00003 -0.00024 -0.00011 0.00012 -0.00006 0.00027 0.00008 -0.00012 -0.00014 0.00001 -0.00001 0.00015 0.00003 -0.00007 -0.00019 0.00010 0.00011 -0.00003 -0.00002 -0.00016 -0.00004 0.00003 0.00015 0.00012 0.00001 0.00014 0.00003 -0.00014 -0.00003 -0.00002 0.00009 -0.00010 0.00001 -0.00011 0.00000 0.00013 0.00002 0.00002 -0.00009 -0.00006 -0.00009 -0.00036 0.00027 0.00023 0.00020 0.00008 0.00025 0.00008 0.00003 0.00014 0.00015 0.00014 0.00011 0.00012 -0.00007 0.00001 -0.00008 0.00001 -0.00006 0.00000 -0.00007 0.00000 0.00012 0.00004 0.00013 0.00003 0.00012 0.00004 0.00012 0.00003 -0.00023 0.00007 0.00006 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00009 -0.00018 0.00009 0.00011 -0.00020 0.00009 0.00001 -0.00026 0.00025 0.00000 -0.00026 0.00026 -0.00002 -0.00023 0.00026 -0.00003 -0.00023 0.00026 0.00004 0.00008 -0.00012 0.00005 0.00007 -0.00012 0.00005 0.00009 -0.00013 0.00006 0.00008 -0.00014 0.00002 0.00004 -0.00006 0.00003 0.00004 -0.00007 0.00006 0.00003 -0.00009 -0.00024 0.00015 0.00012 0.00003 0.00004 0.00013 -0.00016 -0.00010 0.00019 -0.00020 0.00005 -0.00001 -0.00048 -0.00011 -0.00035 0.00003 0.00005 -0.00019 -0.00008 -0.00032 -0.00020 -0.00037 -0.00006 -0.00024 0.00169 0.00160 0.00156 0.00147 0.00000 0.00018 0.00013 0.00031 0.00008 0.00020 -0.00005 0.00007 0.00020 0.00042 0.00045 0.00066 0.00008 0.00055 0.00026 0.00072 -0.00017 -0.00033 -0.00035 -0.00052 0.00000 -0.00045 -0.00011 -0.00057 -0.00037 -0.00019 -0.00058 -0.00040 0.00023 0.00005 -0.00024 -0.00042 0.00029 0.00012 0.00046 0.00029 -0.00021 -0.00004 0.00024 0.00041 0.00012 0.00010 -0.00018 0.00024 0.00020 0.00016 0.00007 0.00020 0.00007 0.00002 0.00013 0.00013 0.00012 0.00010 0.00010 -0.00004 0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00010 0.00004 0.00011 0.00003 0.00010 0.00004 0.00011 0.00003 -0.00019 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00008 -0.00013 0.00006 0.00010 -0.00015 0.00006 0.00000 -0.00022 0.00022 -0.00001 -0.00021 0.00022 -0.00003 -0.00019 0.00022 -0.00003 -0.00019 0.00023 0.00000 0.00009 -0.00009 0.00001 0.00008 -0.00009 0.00001 0.00009 -0.00010 0.00002 0.00009 -0.00011 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00215 0.00203 0.00194 -0.00159 -0.00114 0.00234 -0.00004 0.00052 0.00154 -0.00259 -0.00015 -0.00071 -0.00128 0.00267 -0.00130 0.00265 0.00014 -0.00022 0.00016 -0.00020 -0.00030 -0.00026 -0.00032 -0.00028 0.00193 -0.00140 0.00195 -0.00138 -0.00009 0.00021 -0.00011 0.00020 0.00021 0.00013 0.00022 0.00015 0.00009 0.00028 0.00045 0.00065 0.00023 0.00058 0.00019 0.00053 -0.00007 -0.00022 -0.00038 -0.00054 -0.00016 -0.00050 -0.00009 -0.00042 -0.00025 -0.00018 -0.00044 -0.00037 0.00009 0.00002 -0.00025 -0.00032 0.00019 0.00013 0.00035 0.00029 -0.00008 -0.00001 0.00026 0.00032 3.43541 3.43542 3.42708 2.58915 2.58918 2.61535 2.54392 2.61531 2.54392 2.78944 2.68605 2.68632 2.78938 2.68608 2.68634 2.66049 2.06617 2.66078 2.06663 2.66048 2.06617 2.66077 2.06664 2.66630 2.06624 2.66612 2.06628 2.66631 2.06624 2.66611 2.06628 2.04002 1.99589 1.99589 2.10052 2.09597 2.08669 2.10054 2.09598 2.08667 2.15167 2.07666 2.05486 2.15165 2.07667 2.05487 2.10290 2.07462 2.10566 2.10252 2.07354 2.10712 2.10291 2.07460 2.10567 2.10254 2.07353 2.10711 2.07153 2.11088 2.10078 2.07176 2.10956 2.10187 2.07152 2.11087 2.10079 2.07175 2.10956 2.10187 2.07508 2.07713 2.13097 2.07508 2.07713 2.13097 2.02596 2.02597 2.23125 -0.00053 3.14061 0.00056 -3.14047 -0.00009 3.14094 3.14111 -0.00049 0.00004 -3.14110 -3.14109 0.00051 0.00132 -3.14070 -3.13960 0.00156 -3.14076 0.00072 0.00016 -3.14154 3.14064 -0.00055 -0.00029 -3.14147 -0.00355 3.13857 3.13735 -0.00371 3.14074 -0.00075 -0.00017 3.14152 -3.14050 0.00076 0.00041 -3.14151 0.00016 3.14144 -3.14132 -0.00004 0.00009 -3.14127 3.14126 -0.00009 -0.00028 3.14159 3.14122 -0.00010 -0.00020 3.14116 -3.14146 -0.00010 3.14090 -0.00037 -0.00038 3.14153 -3.14102 0.00025 0.00034 -3.14158 -3.14078 0.00050 0.00055 -3.14137 3.14101 -0.00026 -0.00035 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000040 0.008992 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516586e-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 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 9 10 10 21 9 21 9 11 12 10 13 14 15 22 16 23 17 24 18 25 19 26 19 27 20 28 20 29 1.8179 1.8179 1.8136 1.37 1.37 1.3839 1.3461 1.3839 1.3461 1.4761 1.4213 1.4215 1.476 1.4214 1.4215 1.4079 1.0934 1.4081 1.0936 1.4079 1.0934 1.408 1.0936 1.4109 1.0934 1.4108 1.0934 1.4109 1.0934 1.4108 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 9 9 9 11 10 10 13 4 4 6 4 4 5 7 7 15 7 7 16 8 8 17 8 8 18 11 11 19 12 12 19 13 13 20 14 14 20 1 1 15 2 2 17 3 3 5 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 10 21 21 11 12 12 13 14 14 6 7 7 5 8 8 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 19 27 27 20 28 28 20 29 29 15 16 16 17 18 18 5 6 6 116.8954 114.3535 114.3543 120.3509 120.09 119.559 120.3531 120.0921 119.5548 123.2774 118.991 117.7311 123.275 118.993 117.7316 120.4873 118.8796 120.6331 120.4662 118.8175 120.7162 120.4897 118.877 120.6333 120.4686 118.8158 120.7156 118.6896 120.9392 120.3712 118.7022 120.8641 120.4337 118.689 120.9385 120.3725 118.7018 120.8638 120.4345 118.894 119.0104 122.0956 118.8937 119.0102 122.0961 116.077 116.0787 127.8443 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 21 21 10 10 21 21 9 9 11 11 12 12 9 9 12 12 9 9 11 11 13 13 14 14 10 10 14 14 10 10 13 13 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 10 10 10 10 21 21 9 9 21 21 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 6 7 5 8 4 8 3 6 4 7 3 5 4 6 4 6 15 22 15 22 16 23 16 23 4 5 4 5 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 1 16 1 16 1 15 1 15 2 18 2 18 2 17 2 0.0927 179.8268 -0.079 -179.8446 0.0603 179.8288 179.9748 -0.0581 -0.086 -179.8233 -179.9627 0.0703 0.1492 -180.1019 -179.8111 -0.0622 -179.9603 0.0542 0.0001 -179.9853 179.9626 -0.0165 0.002 -179.9771 -0.3143 179.907 179.6456 -0.1331 179.9567 -0.0555 -0.0034 179.9844 -179.9494 0.0359 0.0108 -180.0039 0.0042 179.975 -180.0105 -0.0397 -0.0084 -180.0146 179.9703 -0.0359 -0.0121 180.0125 180.0003 0.0249 -0.0023 180.0036 -179.9874 0.0185 179.9743 -0.011 0.0033 180.018 -179.9722 0.0131 0.034 -179.9807 -179.9642 0.0211 0.0114 -180.0033 179.9714 -0.0139 -0.0345 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.5395999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.557801 0.000000 9.126056 9.132442 0.000000 6.661820 6.669986 4.388882 0.000000 8.631108 6.668868 2.603714 2.399609 0.000000 6.662084 8.638636 2.603611 2.399535 2.399500 0.000000 4.510606 8.941089 4.971572 2.368658 4.120502 2.368820 0.000000 8.933086 4.518281 4.971349 2.368879 2.368494 4.120356 4.737401 0.000000 5.957555 7.976202 3.814316 1.339395 2.673553 1.339433 1.446949 3.558590 0.000000 7.972851 5.957562 3.819931 1.342821 1.342852 2.681075 3.564179 1.439281 2.237702 0.000000 4.000307 8.810237 6.165180 2.809591 4.966715 3.593645 1.394735 5.015292 2.461075 4.125226 0.000000 3.999664 10.193460 5.209099 3.593715 4.967293 2.810261 1.394894 5.921782 2.461244 4.660080 2.415923 0.000000 8.808536 4.000447 6.171274 2.817230 3.599283 4.974169 5.022613 1.398531 4.129135 2.460951 4.905500 6.338737 0.000000 10.191057 3.999740 5.215299 3.599906 2.816754 4.974233 5.928157 1.398703 4.660416 2.461194 6.336809 6.998400 2.415936 0.000000 2.703707 9.962931 7.329636 4.181103 6.328906 4.743955 2.415911 6.363035 3.739646 5.508662 1.394909 2.789711 6.152546 7.681302 0.000000 2.702771 11.204862 6.545903 4.743785 6.329416 4.181941 2.416089 7.099572 3.739827 5.919898 2.789823 1.394945 7.346503 8.235673 2.416045 0.000000 9.962288 2.703842 7.335761 4.189090 4.750080 6.336378 6.370819 2.422440 5.512767 3.739508 6.153855 7.683841 1.394904 2.789685 7.321600 8.647504 0.000000 11.203454 2.702865 6.551986 4.751024 4.188450 6.336513 7.106717 2.422691 5.921286 3.739782 7.345965 8.236572 2.789908 1.394945 8.646204 9.414701 2.416102 0.000000 1.720723 11.100797 7.492969 4.978745 6.910385 4.979288 2.789883 7.288054 4.236832 6.273831 2.416168 2.416119 7.267009 8.534672 1.394973 1.394963 8.488988 9.596695 0.000000 11.100078 1.720893 7.499096 4.986665 4.985793 6.917743 7.295724 2.797388 6.276731 4.236669 7.267762 8.536578 2.416166 2.416027 8.488709 9.597557 1.394993 1.394935 9.576401 0.000000 7.972969 7.980021 1.707774 2.681108 1.342808 1.342713 3.564213 3.564021 2.237683 2.244279 4.659662 4.125919 4.666333 4.132724 5.919699 5.509443 5.926474 5.516208 6.274151 6.280999 0.000000 4.839932 7.968124 6.380823 2.567614 4.817187 3.945749 2.173541 4.450081 2.710512 3.803138 1.087401 3.412880 4.101935 5.826978 2.136240 3.876824 5.284037 6.711999 3.389373 6.483385 4.781080 0.000000 4.838982 10.511697 4.611621 3.945934 4.818124 2.568444 2.173577 6.126272 2.710626 4.781778 3.412750 1.087312 6.758024 7.049921 3.876623 2.136225 8.112154 8.356969 3.389275 8.825651 3.804226 4.331707 0.000000 7.966541 4.839747 6.387536 2.574935 3.951161 4.825163 4.457784 2.174851 3.809044 2.711281 4.102761 5.830050 1.087611 3.413389 5.283045 6.713343 2.135917 3.877101 6.483081 3.389253 4.788054 3.189603 6.395532 0.000000 10.509880 4.838763 4.618030 3.951631 2.574732 4.825228 6.132854 2.175045 4.781482 2.711639 6.756179 7.049982 3.413401 1.087647 8.109961 8.356376 3.876914 2.135915 8.824157 3.389132 3.811189 6.392395 6.932900 4.333072 0.000000 2.867041 10.069436 8.257020 4.834484 7.079407 5.686272 3.395577 6.829736 4.605788 6.146922 2.146455 3.876619 6.402201 8.180850 1.086983 3.406345 7.449653 9.024311 2.163227 8.701903 6.794494 2.439909 4.963594 5.440851 8.720846 0.000000 2.865589 12.178006 6.983766 5.686247 7.080205 4.835508 3.395834 8.021155 4.606056 6.794925 3.876805 2.146557 8.351879 9.092078 3.406451 1.087058 9.658438 10.305312 2.163335 10.559798 6.148010 4.963870 2.439991 7.760869 9.125942 4.313634 0.000000 10.069492 2.867156 8.263071 4.842276 5.692131 7.086797 6.837649 3.401406 6.151942 4.605658 6.404689 8.184165 2.146451 3.876600 7.450667 9.026361 1.086991 3.406401 8.703006 2.163274 6.801095 5.443467 8.723707 2.439246 4.963894 7.419600 10.069220 0.000000 12.176583 2.865639 6.989645 5.693110 4.841724 7.086967 8.028090 3.401727 6.795634 4.606030 8.351147 9.092610 3.876871 2.146582 9.657057 10.305076 3.406487 1.087039 10.558818 2.163313 6.154480 7.759355 9.126098 4.964129 2.439309 10.067193 11.154401 4.313669 0.000000 0.3375235 0.1017808 0.0792133 -14.03124 -10.04356 -10.00570 -10.00504 -9.97759 -9.97661 -9.93236 -9.93117 -9.92887 -9.92841 -9.92800 -9.92781 -9.92749 -9.92743 -9.92713 -9.92633 -9.21113 -9.20217 -9.20138 -7.03654 -7.02745 -7.02667 -7.02379 -7.02148 -7.01424 -7.01344 -7.01333 -7.01255 -1.00024 -0.89057 -0.88243 -0.84582 -0.84512 -0.80875 -0.79378 -0.79267 -0.71884 -0.70943 -0.70771 -0.70362 -0.63572 -0.62942 -0.58811 -0.57874 -0.56484 -0.55080 -0.53837 -0.51365 -0.48268 -0.46160 -0.45560 -0.44075 -0.43963 -0.43196 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10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97441 1.00982 1.08924 0.92267 1.78812 1.79840 1.80238 0.22791 0.22723 0.22740 0.74401 0.87313 0.91824 0.62427 0.84117 0.95314 0.74382 1.22404 0.97441 1.00982 1.08936 0.92266 1.78809 1.79843 1.80237 0.22791 0.22723 0.22740 0.74369 0.87352 0.91810 0.62344 0.84145 0.95272 0.74384 1.22400 0.97492 1.00880 1.10228 0.88931 1.80471 1.78304 1.80078 0.22629 0.22804 0.22733 0.95843 0.68153 0.89970 0.93266 0.50709 0.92130 1.15973 0.83016 0.89304 0.73968 0.94037 1.14865 0.86505 -0.12038 0.29267 0.27381 1.15972 0.83023 0.89152 0.72251 1.09689 0.98425 0.87229 0.14266 -0.03455 0.27570 1.15972 0.83023 0.89206 0.72162 1.09715 0.98457 0.87267 0.14189 -0.03755 0.27505 1.17425 0.81376 0.75782 0.41960 0.91274 0.91670 0.82557 -0.11009 -0.15624 0.11142 1.17425 0.81376 0.75766 0.42098 0.91363 0.91626 0.82549 -0.11125 -0.15726 0.11196 1.17435 0.81382 0.78770 0.31963 0.94829 0.89572 0.74759 0.01002 0.11006 0.22185 1.17435 0.81382 0.78779 0.31981 0.94853 0.89424 0.74774 0.00646 0.11046 0.22253 1.17436 0.81394 0.75600 0.54564 0.93776 0.89928 0.78968 0.12657 0.09062 0.21307 1.17436 0.81394 0.75617 0.54482 0.90634 0.93330 0.78722 0.03739 0.18334 0.20571 1.17437 0.81394 0.75618 0.54683 0.93774 0.89800 0.78842 0.12666 0.09174 0.21313 1.17437 0.81394 0.75636 0.54585 0.90548 0.93280 0.78590 0.03822 0.18324 0.20583 1.17434 0.81403 0.75202 0.50748 0.90172 0.92960 0.80516 -0.06330 0.19174 0.19273 1.17434 0.81403 0.75208 0.51163 0.94037 0.88944 0.80627 0.14031 -0.02295 0.20114 1.17434 0.81404 0.75201 0.50761 0.90163 0.92968 0.80535 -0.06336 0.19083 0.19266 1.17434 0.81403 0.75208 0.51175 0.94039 0.88948 0.80643 0.13949 -0.02297 0.20098 1.17439 0.81395 0.75685 0.60397 0.83492 0.91069 0.85058 -0.02309 0.04151 0.20287 1.17439 0.81395 0.75702 0.60462 0.83483 0.91101 0.84971 -0.02361 0.04091 0.20274 1.17431 0.81413 0.77985 0.49107 0.91749 0.86798 0.80125 0.31368 0.01779 0.21351 0.51501 0.22356 0.51412 0.21350 0.51500 0.22383 0.51405 0.21393 0.51558 0.22595 0.51538 0.22492 0.51547 0.22582 0.51528 0.22479 0.0887 1.0994 0.1464 1.1126 -145.4369 -141.4058 -139.0500 0.1372 0.0064 -8.1508 -3.4726 0.5584 2.9142 0.1372 0.0064 -8.1508 2.2452 25.2654 -1.1305 0.3381 -52.1767 29.5429 0.0152 -6.6259 -7.7709 -0.0302 -12255.8463 -3442.1903 -273.7540 3.4774 0.4071 1.2828 -71.5504 0.0444 -25.8409 -2618.0861 -2047.2997 -615.1892 -102.7411 0.0169 0.1427 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 0 328.5395999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.966603 0.000000 9.381782 9.381779 0.000000 6.871092 6.871130 4.505524 0.000000 8.849927 6.853111 2.692160 2.423357 0.000000 6.853099 8.849907 2.692183 2.423309 2.418211 0.000000 4.624225 9.219063 5.137762 2.452749 4.225828 2.448458 0.000000 9.219018 4.624286 5.137710 2.452735 2.448427 4.225747 4.905446 0.000000 6.100320 8.215227 3.964420 1.369990 2.749817 1.383855 1.476097 3.692210 0.000000 8.215239 6.100294 3.964440 1.370032 1.383898 2.749822 3.692284 1.476011 2.334946 0.000000 4.096579 8.998088 6.430964 2.858424 5.102473 3.750342 1.421328 5.128503 2.513817 4.228124 0.000000 4.097859 10.591377 5.284219 3.746271 5.080665 2.832708 1.421468 6.172979 2.510651 4.845587 2.456445 0.000000 8.998112 4.096581 6.430964 2.858467 3.750366 5.102456 5.128563 1.421356 4.228125 2.513793 4.949936 6.515128 0.000000 10.591350 4.097859 5.284210 3.746297 2.832710 5.080637 6.173016 1.421493 4.845553 2.510623 6.515091 7.356170 2.456439 0.000000 2.788171 10.183620 7.592946 4.266288 6.476622 4.904637 2.456180 6.505779 3.806347 5.635877 1.407892 2.836952 6.213206 7.903926 0.000000 2.789723 11.622375 6.644594 4.908721 6.459442 4.240748 2.456181 7.361440 3.804257 6.115166 2.836653 1.408052 7.526071 8.613951 2.469041 0.000000 10.183630 2.788184 7.592940 4.266318 4.904651 6.476595 6.505823 2.456224 5.635865 3.806313 6.213189 7.903952 1.407882 2.836947 7.398415 8.872918 0.000000 11.622346 2.789736 6.644572 4.908743 4.240739 6.459404 7.361470 2.456222 6.115128 3.804219 7.526028 8.613948 2.836647 1.408040 8.872887 9.817273 2.469048 0.000000 1.817877 11.417566 7.660650 5.090977 7.032074 5.074887 2.806349 7.479473 4.282443 6.420185 2.424864 2.425072 7.374494 8.829599 1.410892 1.410792 8.630510 9.908925 0.000000 11.417552 1.817896 7.660629 5.090997 5.074881 7.032035 7.479503 2.806391 6.420154 4.282399 7.374457 8.829606 2.424849 2.425055 8.630488 9.908936 1.410894 1.410790 9.798707 0.000000 8.167620 8.167626 1.813625 2.691899 1.346148 1.346146 3.648374 3.648323 2.294248 2.294276 4.807957 4.177360 4.807965 4.177358 6.073727 5.585313 6.073727 5.585300 6.372870 6.372857 0.000000 4.966612 8.014985 6.655884 2.494292 4.906300 4.085512 2.171797 4.437056 2.713762 3.806636 1.093359 3.440754 4.037598 5.855674 2.178599 3.929857 5.227378 6.738317 3.424550 6.452290 4.908208 0.000000 4.969361 10.921046 4.538088 4.068944 4.864953 2.455603 2.171443 6.363469 2.707524 4.935706 3.440523 1.093603 6.923922 7.406055 3.930379 2.179827 8.331255 8.738179 3.425463 9.121544 3.753233 4.332394 0.000000 8.015025 4.966622 6.655879 2.494325 4.085533 4.906279 4.437114 2.171796 3.806643 2.713738 4.037613 5.855716 1.093362 3.440746 5.227414 6.738367 2.178595 3.929854 6.452341 3.424543 4.908209 3.051926 6.405432 0.000000 10.921013 4.969361 4.538076 4.068968 2.455596 4.864928 6.363506 2.171450 4.935668 2.707509 6.923885 7.406048 3.440523 1.093607 8.331226 8.738176 3.930379 2.179813 9.121531 3.425448 3.753230 6.405396 7.293690 4.332392 0.000000 2.915080 10.251659 8.575242 4.922735 7.254805 5.883592 3.452422 6.961596 4.693361 6.278731 2.181864 3.930239 6.452657 8.381448 1.093389 3.454748 7.504159 9.223446 2.178543 8.817285 6.986216 2.527144 5.023723 5.396569 8.920436 0.000000 2.918881 12.663317 7.052098 5.883179 7.226961 4.889933 3.452020 8.328219 4.689746 7.023967 3.929980 2.181236 8.567902 9.534086 3.455223 1.093415 9.928471 10.777575 2.179140 10.931237 6.226042 5.023234 2.527575 7.808410 9.581122 4.350433 0.000000 10.251669 2.915110 8.575231 4.922752 5.883601 7.254770 6.961626 3.452456 6.278715 4.693320 6.452634 8.381470 2.181847 3.930234 7.504154 9.223472 1.093388 3.454761 8.817303 2.178558 6.986209 5.396523 8.920460 2.527128 5.023722 7.449822 10.303601 0.000000 12.663270 2.918901 7.052061 5.883191 4.889907 7.226911 8.328237 3.452050 7.023916 4.689702 8.567847 9.534067 3.929971 2.181219 9.928425 10.777559 3.455230 1.093412 10.931210 2.179144 6.226016 7.808351 9.581110 5.023227 2.527549 10.303559 11.710014 4.350451 0.000000 0.3268023 0.0964319 0.0744606 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9453 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.63D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2119.21277126340 -2119.23143600265 -0.018664739248 -2119.49408566712 -0.262649664468 -2119.48855802423 0.005527642889 -2119.56507049529 -0.076512471061 -2119.56788337600 -0.002812880710 -2119.56813579129 -0.000252415284 -2119.56821450861 -0.000078717325 -2119.56821918187 -0.000004673256 -2119.56821383221 0.000005349656 -2119.56821431452 -0.000000482308 -2119.56821409968 0.000000214836 -2119.56821452393 -0.000000424247 -2119.56821453156 -0.000000007626 -2119.56821453301 -0.000000001450 -2119.56821453311 -0.000000000103 -2119.56821453316 -0.000000000045 -2119.56821453 17 2.113863948790e+03 -8.574823866605e+03 2.553637833361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326608. IVT= 209108 IEndB= 209108 NGot= 939524096 MDV= 447103989 LenX= 447103989 LenY= 447041048 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48811977e-02 4.32520501e-01 5.75823885e-02 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 17 17 17 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 -0.038092073 0.022059561 0.001606410 0.037924792 0.021877482 0.001573870 0.000019540 -0.045880892 -0.003591138 0.002850022 0.008629305 -0.003209117 0.000677056 -0.023816950 -0.000014195 0.000247922 -0.026319693 -0.000215856 0.001376195 -0.002241810 0.000011035 0.007078292 0.002537575 0.000337822 -0.029667808 0.022638231 0.000850022 0.021783810 0.017496746 0.000618534 -0.000830640 0.014670400 -0.004337740 -0.012616147 -0.006845366 0.004969494 -0.000633223 0.012292777 -0.003610817 0.009916272 -0.007017473 0.004048734 0.003818842 0.011460555 -0.006244564 -0.007480814 -0.009196530 0.006336888 -0.004042551 0.010903813 -0.006031914 0.006824766 -0.009113037 0.006151283 0.023467416 -0.013710211 -0.000913318 -0.023260312 -0.013493849 -0.000905930 0.000613853 0.016152127 0.003036961 0.005762852 -0.001416296 0.000258393 0.004115717 -0.004502422 -0.000740169 -0.005684395 -0.001317153 0.000182117 -0.004034484 -0.004381067 -0.000694134 -0.002369850 0.004763110 -0.001703817 -0.005106746 -0.000439440 0.001968527 0.002294539 0.004723438 -0.001701713 0.005047158 -0.000512930 0.001964332 0.045880892 0.012255014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2119.60089419958 -2119.60118855390 -0.000294354320 -2119.60118917939 -0.000000625489 -2119.60118941145 -0.000000232058 -2119.60113609387 0.000053317573 -2119.60113652702 -0.000000433151 -2119.60113608488 0.000000442140 -2119.60113679303 -0.000000708147 -2119.60113681252 -0.000000019485 -2119.60113681304 -0.000000000524 -2119.60113681336 -0.000000000318 -2119.60113681332 0.000000000043 -2119.60113681334 -0.000000000027 -2119.60113681 13 2.112221363991e+03 -8.490033490361e+03 2.512201740618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326608. IVT= 209108 IEndB= 209108 NGot= 939524096 MDV= 447103989 LenX= 447103989 LenY= 447041048 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720396 -100.720151 -100.720146 -14.043293 -14.043288 -14.039319 -10.048779 -10.021137 -10.021130 -9.990919 -9.990908 -9.948075 -9.948062 -9.940702 -9.940694 -9.939919 -9.939912 -9.939235 -9.939222 -9.937411 -9.937402 -9.199400 -9.199156 -9.199150 -7.025335 -7.024886 -7.024881 -7.012039 -7.011369 -7.011364 -7.010679 -7.010673 -7.010307 -0.981770 -0.871777 -0.870029 -0.829814 -0.829492 -0.783810 -0.782841 -0.780327 -0.717298 -0.711545 -0.710357 -0.704008 -0.638374 -0.628002 -0.589331 -0.580083 -0.564229 -0.552029 -0.529865 -0.511826 -0.484595 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0.537035 0.577460 0.577806 0.592352 0.593731 0.596184 0.599767 0.601251 0.626508 0.629358 0.653296 0.669728 0.670546 0.673808 0.675991 0.679305 0.688772 0.699087 0.702417 0.702764 0.727741 0.734453 0.747221 0.756374 0.756790 0.792507 0.818012 0.847291 0.861206 0.885515 0.905968 0.927028 0.934073 0.954399 0.955800 0.967053 0.994267 1.003090 1.024781 1.043290 1.049100 1.084898 1.086128 1.109077 1.160345 1.175374 1.186133 1.200912 1.223385 1.250423 1.341249 1.345136 1.358459 1.442499 1.447463 1.460155 1.511665 5.857584 5.858028 5.860581 5.885051 5.890432 5.890746 5.890971 5.893110 5.893147 8.785973 8.799384 8.852303 22.239587 22.334138 22.410516 22.459321 22.460126 22.544507 22.544790 22.556907 22.559406 22.656839 22.660379 22.673640 22.680503 22.749005 22.756275 31.455546 31.512582 31.552204 217.687152 217.702183 217.761386 137.016739 137.016869 137.016869 22.044112 22.044433 22.044030 15.955948 15.954539 15.955074 15.956503 15.956562 15.952539 15.953605 15.954339 15.954443 15.954400 15.954473 15.953860 15.954615 15.954132 15.954267 21.398131 21.398105 21.398103 20.478613 20.479084 20.479083 20.496850 20.497364 20.497364 20.497806 20.497806 20.498741 1.806294 2.103466 2.027806 1.902012 1.919436 2.240780 2.258607 2.825710 1.970292 1.673338 1.668302 1.991072 2.001228 2.066224 1.467798 1.570635 1.820433 1.632266 1.703369 1.273264 1.393990 1.877963 1.166300 1.498538 1.606565 1.506218 1.471976 1.347121 1.343653 1.534686 1.802287 1.043741 1.136700 1.846707 1.477762 1.813439 1.410790 1.592526 1.911569 1.406672 1.818865 1.835087 2.368383 2.384242 2.390358 2.253496 1.149307 1.166534 2.048668 2.019687 1.714922 1.730197 1.714498 1.788935 1.442294 1.406176 1.770049 1.732226 2.717361 2.991143 2.691253 2.056756 1.281926 1.814896 1.298472 1.949418 1.277544 1.744480 1.364077 1.379544 1.753507 1.453024 1.524173 1.354875 1.389134 1.660814 1.090176 2.150128 1.392376 1.268909 1.459129 1.413639 1.060268 1.273745 1.663037 1.601747 1.918365 1.913950 1.862579 1.492319 1.693006 2.109655 1.361128 1.386440 1.318278 2.118536 1.368798 1.575217 1.570598 1.943519 1.216031 1.807999 1.540312 1.921852 2.142276 1.526668 2.090102 1.917423 1.714340 1.503894 2.041435 1.505479 2.237098 2.481707 2.272890 1.497922 2.337452 1.791374 2.316494 1.513217 3.177300 1.539300 2.765679 1.607308 2.652825 2.732736 3.271179 2.428914 1.983984 2.699599 3.171933 2.763572 2.186583 2.082738 2.942990 3.183902 3.399742 2.389485 2.366740 3.214739 2.325104 3.179913 2.432127 3.015552 2.778897 2.201826 2.546935 2.613118 2.835407 2.695518 2.338877 2.554379 2.764922 2.582838 2.597704 2.753124 2.638272 2.745074 2.802820 2.777983 3.021005 2.982598 2.871579 2.690850 2.845856 3.099997 2.861023 2.817901 3.518599 3.584862 3.587551 3.213543 3.248751 2.648150 2.578361 2.870371 2.722843 2.995800 3.000619 3.561055 3.048480 2.974339 3.917520 4.327002 16.518564 16.518528 16.517355 16.514788 16.582115 16.514612 16.513863 16.582849 16.580815 34.858241 34.865143 34.889079 57.409029 57.407376 57.399219 57.410856 57.409330 57.407270 57.407011 57.401121 57.400783 57.395581 57.393338 57.397154 57.397655 57.381809 57.382532 80.074238 80.069589 80.069015 561.914828 561.931313 561.996115 2.112221363991D+03 PT2427.900S Fri May 5 11:59:28 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 Cl Cl Cl 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 0.010600 0.011550 0.085946 -0.022782 0.058761 0.062606 0.334481 0.334507 -0.029047 -0.025719 -0.346918 -0.342574 -0.346992 -0.341992 -0.205516 -0.206669 -0.204783 -0.206012 -0.166624 -0.165577 -0.391058 0.261434 0.272378 0.261166 0.272014 0.258470 0.259702 0.258715 0.259932 0.00000 -14.03932 -10.04878 -10.02114 -10.02113 -9.99092 -9.99091 -9.94808 -9.94806 -9.94070 -9.94069 -9.93992 -9.93991 -9.93924 -9.93922 -9.93741 -9.93740 -9.19940 -9.19916 -9.19915 -7.02533 -7.02489 -7.02488 -7.01204 -7.01137 -7.01136 -7.01068 -7.01067 -7.01031 -0.98177 -0.87178 -0.87003 -0.82981 -0.82949 -0.78381 -0.78284 -0.78033 -0.71730 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-0.91467 1.11804 0.46143 1.02426 -1.61634 -0.67441 0.31436 1.44583 0.08362 -0.05184 0.47942 -0.37640 0.17358 0.82075 -2.00668 -1.95255 -1.06822 -1.35699 1.18377 -0.70745 1.71047 -1.56269 0.74832 -0.14271 0.00026 -0.00023 0.00003 0.00860 -0.00218 -0.05968 0.06837 0.03372 0.01917 -0.16621 0.17255 0.04101 -0.04108 0.05730 -0.00436 0.03222 0.05137 -0.09561 -0.09440 -0.04193 -0.04921 -0.02274 0.02251 0.00184 0.00353 0.07470 -0.05983 0.02135 0.00508 0.00793 -0.03414 0.03538 0.00766 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97471 1.01020 1.09017 0.92816 1.78701 1.79836 1.80205 0.22843 0.22754 0.22783 0.72408 0.86881 0.90931 0.65417 0.86785 0.96905 0.74384 1.22401 0.97471 1.01020 1.09017 0.92816 1.78699 1.79838 1.80206 0.22843 0.22754 0.22783 0.72387 0.86900 0.90933 0.65387 0.86817 0.96903 0.74386 1.22397 0.97524 1.00919 1.10009 0.90539 1.80421 1.78194 1.80085 0.22680 0.22884 0.22774 0.94662 0.65848 0.89565 0.95229 0.56412 0.94261 1.15971 0.83024 0.88363 0.75511 0.92228 1.14789 0.86840 -0.12123 0.32648 0.29203 1.15975 0.83025 0.88851 0.74225 1.09325 0.96797 0.87142 0.14325 -0.01574 0.27893 1.15975 0.83025 0.88851 0.74223 1.09343 0.96779 0.87144 0.14357 -0.01608 0.27891 1.17433 0.81383 0.75283 0.47825 0.90066 0.91635 0.80008 -0.14265 -0.22124 0.21460 1.17433 0.81383 0.75283 0.47825 0.90064 0.91629 0.80018 -0.14253 -0.22094 0.21415 1.17448 0.81389 0.78539 0.36242 0.92420 0.86472 0.74114 0.01185 0.12364 0.20844 1.17448 0.81389 0.78539 0.36243 0.92427 0.86464 0.74114 0.01162 0.12375 0.20855 1.17440 0.81396 0.75649 0.56520 0.95217 0.91623 0.73548 0.12331 0.08572 0.21655 1.17440 0.81397 0.75702 0.56309 0.90823 0.96338 0.73223 0.00935 0.18575 0.21429 1.17440 0.81396 0.75649 0.56520 0.95213 0.91608 0.73565 0.12316 0.08598 0.21645 1.17440 0.81397 0.75702 0.56309 0.90824 0.96318 0.73242 0.00933 0.18577 0.21429 1.17437 0.81406 0.75244 0.52787 0.89730 0.94795 0.77432 -0.08460 0.17468 0.22873 1.17437 0.81406 0.75231 0.53441 0.95126 0.89631 0.77167 0.14041 -0.04475 0.22309 1.17437 0.81406 0.75244 0.52787 0.89732 0.94778 0.77448 -0.08452 0.17466 0.22865 1.17437 0.81406 0.75231 0.53440 0.95123 0.89623 0.77179 0.14024 -0.04440 0.22291 1.17454 0.81395 0.75634 0.63812 0.80462 0.90878 0.80742 -0.03142 -0.01000 0.24143 1.17454 0.81395 0.75634 0.63813 0.80446 0.90881 0.80753 -0.03144 -0.00976 0.24121 1.17441 0.81418 0.77015 0.54005 0.90280 0.83442 0.78946 0.31348 0.01291 0.21014 0.51048 0.21651 0.50870 0.20300 0.51048 0.21651 0.50870 0.20301 0.51079 0.22812 0.51056 0.22675 0.51079 0.22812 0.51056 0.22674 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 Cl Cl Cl 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 -0.035581 -0.035581 0.012103 -0.064534 0.040167 0.040202 0.312958 0.312966 -0.010177 -0.010163 -0.339516 -0.321720 -0.339515 -0.321713 -0.207123 -0.213148 -0.207124 -0.213143 -0.103783 -0.103773 -0.361987 0.273009 0.288297 0.273006 0.288296 0.261087 0.262696 0.261092 0.262701 0.00000 5.89231000e-04 6.79353390e-01 -1.05084607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 1.7267 -0.2671 1.7473 -145.7573 -142.5498 -144.3793 0.0055 0.0161 -0.2844 -1.5285 1.6790 -0.1505 0.0055 0.0161 -0.2844 -0.2546 48.5763 -15.8525 0.0109 -79.6390 5.9660 -0.0253 -5.8942 -16.0882 -0.1016 -13121.4240 -3621.0444 -238.3921 2.2657 1.4302 2.1186 256.6758 0.6434 270.4758 -2766.2725 -2253.3510 -659.4338 74.8180 0.1049 0.7573 0 -2119.6011368 3.164E-9 9.376E-5 -1.136416,1.2483125,-0.1118966,0.0041127,0.0120035,-0.2114291 C01 [X(C15H8Cl3N3)] 0.0005892 0.6793534 -0.1050846 @ -0.000034753 0.000021062 0.000001109 0.000028534 0.000016795 0.000000563 -0.000001429 0.000065318 -0.000008473 0.000027216 0.000148010 -0.000326300 0.000027887 -0.000079832 -0.000119297 -0.000029307 -0.000114685 -0.000154441 0.000084850 -0.000045686 -0.000116522 -0.000020222 -0.000002911 -0.000107410 -0.000110663 0.000070408 0.000475839 0.000047994 0.000021413 0.000414150 -0.000054200 0.000108031 -0.000066753 -0.000130412 -0.000013368 -0.000009713 0.000034721 0.000094957 -0.000043128 0.000107114 -0.000025102 -0.000023795 0.000075972 -0.000002162 0.000036352 0.000051966 -0.000066088 -0.000009147 -0.000072113 -0.000006414 0.000031764 -0.000051695 -0.000061546 -0.000009553 -0.000021545 0.000011444 0.000001359 0.000030671 0.000017494 0.000001383 0.000002929 -0.000131322 0.000002868 0.000024486 -0.000025553 0.000023768 0.000037112 -0.000010041 -0.000011319 -0.000022286 -0.000025502 0.000020961 -0.000035825 -0.000007161 -0.000005446 -0.000015811 0.000009484 -0.000020484 -0.000016810 0.000010849 0.000020245 0.000017346 0.000010965 -0.000016060 0.000018271 0.000011142 0.000017477 328.5395999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000035668 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H8Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.5395999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29391.inp" -scrdir="/scratch/" chk=000035668-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 000035668 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 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| 0.000471 0.000091 0.026920 0.007570 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.112646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.0092277570 250 572 250 85 85 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 29 29 29 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 0 328.5395999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.966603 0.000000 9.381783 9.381779 0.000000 6.871092 6.871130 4.505524 0.000000 8.849927 6.853111 2.692160 2.423356 0.000000 6.853099 8.849908 2.692183 2.423310 2.418211 0.000000 4.624225 9.219063 5.137762 2.452749 4.225827 2.448459 0.000000 9.219018 4.624286 5.137710 2.452735 2.448427 4.225747 4.905446 0.000000 6.100321 8.215228 3.964419 1.369990 2.749816 1.383855 1.476098 3.692209 0.000000 8.215239 6.100295 3.964440 1.370032 1.383898 2.749822 3.692283 1.476010 2.334945 0.000000 4.096579 8.998088 6.430964 2.858424 5.102472 3.750343 1.421328 5.128503 2.513817 4.228124 0.000000 4.097859 10.591377 5.284219 3.746271 5.080664 2.832708 1.421469 6.172979 2.510651 4.845587 2.456446 0.000000 8.998112 4.096581 6.430964 2.858467 3.750366 5.102457 5.128562 1.421356 4.228126 2.513793 4.949936 6.515128 0.000000 10.591350 4.097860 5.284210 3.746296 2.832710 5.080637 6.173016 1.421493 4.845553 2.510622 6.515090 7.356170 2.456439 0.000000 2.788171 10.183620 7.592946 4.266288 6.476621 4.904636 2.456179 6.505779 3.806347 5.635876 1.407892 2.836952 6.213206 7.903925 0.000000 2.789722 11.622375 6.644595 4.908721 6.459442 4.240749 2.456181 7.361440 3.804258 6.115166 2.836653 1.408052 7.526071 8.613951 2.469040 0.000000 10.183631 2.788184 7.592940 4.266319 4.904651 6.476596 6.505822 2.456224 5.635866 3.806314 6.213189 7.903953 1.407882 2.836947 7.398415 8.872919 0.000000 11.622346 2.789737 6.644572 4.908743 4.240739 6.459404 7.361470 2.456222 6.115128 3.804219 7.526028 8.613948 2.836648 1.408040 8.872887 9.817273 2.469048 0.000000 1.817877 11.417567 7.660651 5.090977 7.032074 5.074887 2.806349 7.479473 4.282444 6.420185 2.424864 2.425073 7.374494 8.829599 1.410892 1.410792 8.630510 9.908926 0.000000 11.417552 1.817896 7.660629 5.090997 5.074882 7.032036 7.479503 2.806391 6.420154 4.282399 7.374456 8.829606 2.424848 2.425055 8.630487 9.908936 1.410894 1.410791 9.798707 0.000000 8.167620 8.167627 1.813625 2.691899 1.346147 1.346145 3.648374 3.648323 2.294247 2.294276 4.807957 4.177360 4.807965 4.177358 6.073726 5.585313 6.073727 5.585300 6.372870 6.372857 0.000000 4.966612 8.014985 6.655883 2.494292 4.906300 4.085512 2.171796 4.437056 2.713762 3.806636 1.093359 3.440753 4.037598 5.855674 2.178598 3.929856 5.227379 6.738317 3.424550 6.452290 4.908207 0.000000 4.969361 10.921046 4.538088 4.068943 4.864952 2.455603 2.171443 6.363468 2.707524 4.935706 3.440522 1.093602 6.923922 7.406054 3.930378 2.179827 8.331255 8.738179 3.425463 9.121543 3.753233 4.332393 0.000000 8.015025 4.966623 6.655879 2.494325 4.085532 4.906279 4.437113 2.171796 3.806643 2.713738 4.037613 5.855716 1.093362 3.440746 5.227413 6.738366 2.178596 3.929854 6.452341 3.424543 4.908209 3.051926 6.405431 0.000000 10.921013 4.969361 4.538076 4.068968 2.455596 4.864928 6.363506 2.171450 4.935668 2.707509 6.923885 7.406048 3.440523 1.093607 8.331225 8.738176 3.930378 2.179813 9.121532 3.425448 3.753231 6.405396 7.293689 4.332392 0.000000 2.915081 10.251659 8.575242 4.922735 7.254804 5.883592 3.452422 6.961595 4.693361 6.278731 2.181864 3.930240 6.452657 8.381448 1.093390 3.454748 7.504159 9.223446 2.178543 8.817284 6.986215 2.527144 5.023723 5.396569 8.920436 0.000000 2.918882 12.663318 7.052098 5.883179 7.226960 4.889933 3.452020 8.328219 4.689747 7.023967 3.929981 2.181236 8.567903 9.534086 3.455223 1.093415 9.928471 10.777576 2.179141 10.931237 6.226042 5.023234 2.527575 7.808410 9.581122 4.350434 0.000000 10.251669 2.915111 8.575230 4.922751 5.883601 7.254771 6.961625 3.452456 6.278715 4.693320 6.452633 8.381470 2.181846 3.930233 7.504154 9.223472 1.093388 3.454762 8.817303 2.178557 6.986209 5.396523 8.920459 2.527128 5.023722 7.449822 10.303601 0.000000 12.663271 2.918901 7.052061 5.883191 4.889908 7.226912 8.328237 3.452050 7.023916 4.689702 8.567847 9.534067 3.929971 2.181220 9.928425 10.777560 3.455230 1.093412 10.931210 2.179144 6.226017 7.808351 9.581110 5.023228 2.527549 10.303559 11.710015 4.350451 0.000000 C15H8Cl3N3 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 0 328.5395999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,19,20,9,10,21,1,2,3,4,6,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:29ClClClN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s6s7;s4s5s8;s7;s7;s8;s8;s11;s12;s13;s14;s1s15s16;s2s17s18;s3s5s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3268023 0.0964318 0.0744606 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= 11935 NPrTT= 59802 LenC2= 9453 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.63D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2119.29182018630 -2119.28518724491 0.006632941390 -2119.53537955178 -0.250192306862 -2119.48703857410 0.048340977678 -2119.59167216596 -0.104633591858 -2119.60021574200 -0.008543576043 -2119.60084783489 -0.000632092895 -2119.60099767134 -0.000149836446 -2119.60100925762 -0.000011586278 -2119.60111389408 -0.000104636461 -2119.60111797193 -0.000004077848 -2119.60111592458 0.000002047352 -2119.60111888790 -0.000002963321 -2119.60111895535 -0.000000067456 -2119.60111896194 -0.000000006592 -2119.60111896203 -0.000000000085 -2119.60111896201 0.000000000016 -2119.60111896209 -0.000000000080 -2119.60111896 18 2.112221364809e+03 -8.490033590649e+03 2.512201879120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209512 IEndB= 209512 NGot= 402653184 MDV= 402523063 LenX= 402523063 LenY= 402460122 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652640 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= 690000000 NMat= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.56D-14 1.11D-09 XBig12= 1.09D+03 2.30D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.56D-14 1.11D-09 XBig12= 2.01D+02 3.26D+00. 87 vectors produced by pass 2 Test12= 1.56D-14 1.11D-09 XBig12= 1.09D+00 1.66D-01. 87 vectors produced by pass 3 Test12= 1.56D-14 1.11D-09 XBig12= 2.24D-03 5.25D-03. 84 vectors produced by pass 4 Test12= 1.56D-14 1.11D-09 XBig12= 5.27D-07 8.78D-05. 25 vectors produced by pass 5 Test12= 1.56D-14 1.11D-09 XBig12= 1.48D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 1.56D-14 1.11D-09 XBig12= 2.68D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.738 -0.009 265.509 -0.051 -0.222 75.506 714.787 -0.027 563.587 -0.151 -0.709 113.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2633.600S Fri May 5 12:10:30 2017 -100.72040 -100.72015 -100.72015 -14.04329 -14.04328 -14.03932 -10.04878 -10.02113 -10.02112 -9.99092 -9.99091 -9.94807 -9.94806 -9.94071 -9.94070 -9.93992 -9.93991 -9.93923 -9.93922 -9.93741 -9.93741 -9.19940 -9.19916 -9.19915 -7.02533 -7.02489 -7.02488 -7.01204 -7.01137 -7.01137 -7.01068 -7.01068 -7.01031 -0.98177 -0.87177 -0.87003 -0.82982 -0.82949 -0.78381 -0.78284 -0.78032 -0.71730 -0.71154 -0.71036 -0.70401 -0.63837 -0.62800 -0.58933 -0.58008 -0.56423 -0.55203 -0.52986 -0.51183 -0.48460 -0.44957 -0.44440 -0.44280 -0.43780 -0.43254 -0.42773 -0.40951 -0.40743 -0.40393 -0.40076 -0.37959 -0.37436 -0.35388 -0.35102 -0.34865 -0.34315 -0.33920 -0.33727 -0.33617 -0.30370 -0.29600 -0.28594 -0.28456 -0.28415 -0.27727 -0.25932 -0.25919 -0.24461 -0.24326 -0.23987 -0.23962 -0.13122 -0.11735 -0.06852 -0.06745 -0.05770 -0.03312 -0.02877 -0.02824 -0.02810 0.02655 0.08127 0.08144 0.09108 0.09338 0.11157 0.12734 0.13116 0.13224 0.13558 0.14000 0.14405 0.15251 0.16862 0.17992 0.18191 0.18702 0.19693 0.21317 0.21551 0.21604 0.24238 0.24992 0.25828 0.25946 0.25963 0.28001 0.28154 0.28357 0.28636 0.29678 0.30166 0.30227 0.31047 0.31348 0.31477 0.31694 0.32161 0.33597 0.34349 0.35104 0.35773 0.35853 0.36039 0.36972 0.37375 0.37644 0.37774 0.37807 0.38909 0.38948 0.39275 0.39747 0.41327 0.41357 0.41959 0.43742 0.43767 0.46240 0.46773 0.47357 0.49221 0.49718 0.49878 0.50378 0.53080 0.53706 0.57742 0.57780 0.59235 0.59373 0.59622 0.59974 0.60125 0.62649 0.62935 0.65328 0.66974 0.67055 0.67381 0.67599 0.67930 0.68875 0.69905 0.70242 0.70274 0.72773 0.73446 0.74725 0.75635 0.75680 0.79250 0.81806 0.84730 0.86119 0.88548 0.90601 0.92702 0.93414 0.95443 0.95580 0.96705 0.99428 1.00309 1.02478 1.04331 1.04913 1.08493 1.08616 1.10907 1.16058 1.17548 1.18613 1.20091 1.22340 1.25041 1.34128 1.34515 1.35855 1.44251 1.44745 1.46016 1.51164 5.85758 5.85802 5.86058 5.88504 5.89044 5.89075 5.89098 5.89312 5.89315 8.78597 8.79938 8.85230 22.23959 22.33414 22.41052 22.45933 22.46013 22.54451 22.54479 22.55691 22.55941 22.65684 22.66038 22.67364 22.68050 22.74901 22.75628 31.45555 31.51258 31.55221 217.68715 217.70218 217.76139 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 Cl Cl Cl 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 -0.035589 -0.035590 0.012142 -0.064640 0.040025 0.040061 0.312989 0.312997 -0.009938 -0.009923 -0.339608 -0.321734 -0.339607 -0.321727 -0.207106 -0.213198 -0.207106 -0.213196 -0.103757 -0.103746 -0.362090 0.273016 0.288329 0.273013 0.288328 0.261099 0.262724 0.261105 0.262730 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 Cl N N N C C C C C C C C C C C C C C C -0.035589 -0.035590 0.012142 -0.064640 0.040025 0.040061 0.312989 0.312997 -0.009938 -0.009923 -0.066592 -0.033405 -0.066594 -0.033399 0.053994 0.049525 0.053998 0.049534 -0.103757 -0.103746 -0.362090 0.00000 2.87453236e-04 -6.87584083e-01 1.99927894e-03 4.11738145e+02 -8.66584450e-03 2.65509152e+02 -5.13047274e-02 -2.21764457e-01 7.55064411e+01 -5.0379 -4.9481 -0.0020 -0.0011 0.0003 2.7668 31.9816 35.1900 44.4078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9449 35.1884 44.4077 50.0417 62.4491 101.9637 133.8272 152.7339 160.6964 191.7072 194.8333 244.8411 282.6768 285.6685 311.6538 329.9219 349.9113 409.5286 410.7168 433.8524 472.6759 473.2623 480.3104 489.3309 565.2452 623.4486 624.1759 645.5673 667.5308 672.0381 701.0775 723.8067 748.4629 804.8385 809.5859 815.0281 839.4679 841.6301 856.0752 865.6092 906.2192 982.8226 986.6262 994.2445 994.6805 997.9783 999.0812 1059.5210 1069.7161 1072.5123 1097.6535 1105.3871 1114.4691 1172.9535 1179.5408 1183.3195 1197.7797 1288.8110 1291.1041 1338.7207 1358.0183 1376.7842 1394.0165 1401.6484 1403.3642 1420.9971 1456.9307 1483.3410 1494.5967 1576.5838 1578.2808 1599.0441 1601.4749 3162.9550 3163.4044 3163.4953 3163.5072 3179.3508 3179.5854 3183.1484 3183.4569 6.0419 3.8674 13.6245 6.9276 9.7745 14.4869 10.7574 11.0586 12.6460 12.4260 12.0023 10.7183 7.7408 8.0797 7.4369 8.3372 6.8926 2.9208 2.9366 9.1490 3.4147 9.5405 9.1152 3.2720 8.3867 7.2234 7.1840 7.7224 4.8379 8.6062 7.9423 4.2901 3.6348 10.0602 7.6139 2.9942 1.2578 1.2496 1.6263 2.1895 13.6763 1.3680 1.3666 1.3578 1.3595 4.1138 4.3368 6.6598 3.0060 2.3375 2.0486 1.3672 2.1323 1.3333 1.1836 4.0158 5.6090 1.2564 1.2792 5.0106 5.0189 5.1084 8.6328 4.6604 3.4100 5.2284 7.7950 3.1420 3.7836 8.0006 8.0185 6.2868 6.3865 1.0887 1.0887 1.0889 1.0889 1.0967 1.0966 1.0980 1.0979 0.0036 0.0028 0.0158 0.0102 0.0225 0.0887 0.1135 0.1520 0.1924 0.2691 0.2684 0.3786 0.3644 0.3885 0.4256 0.5347 0.4972 0.2886 0.2919 1.0146 0.4495 1.2590 1.2390 0.4616 1.5788 1.6542 1.6490 1.8962 1.2701 2.2901 2.3000 1.3242 1.1997 3.8395 2.9403 1.1719 0.5223 0.5215 0.7022 0.9666 6.6174 0.7785 0.7838 0.7908 0.7925 2.4140 2.5505 4.4048 2.0266 1.5842 1.4542 0.9843 1.5604 1.0808 0.9703 3.3130 4.7412 1.2295 1.2564 5.2908 5.4535 5.7052 9.8841 5.3945 3.9568 6.2202 9.7487 4.0732 4.9797 11.7167 11.7682 9.4711 9.6506 6.4173 6.4189 6.4204 6.4203 6.5313 6.5321 6.5547 6.5555 0.0519 0.0000 0.0041 0.2903 0.0000 0.1804 0.8228 0.0000 0.1468 0.4314 0.4222 3.7472 0.0012 0.6767 0.3438 5.1736 6.3690 0.0000 0.0014 17.1568 0.8598 60.6780 5.0307 41.8698 3.6304 1.4648 0.5832 5.6610 0.0001 1.2219 1.3038 1.3928 0.0000 132.3847 47.8499 96.6321 0.0008 0.0646 0.0029 55.7170 3.3216 0.0015 1.7554 0.0033 1.2829 115.6435 13.5323 66.2051 131.8787 8.7111 0.5799 3.4017 0.5024 99.7711 30.9520 4.8399 206.4394 0.2681 4.3177 244.2513 196.8899 126.9662 2.8288 0.9637 25.4076 525.5904 1559.1431 84.4446 1.6183 13.5249 12.0341 218.4621 70.1972 0.2408 0.0860 0.3860 0.4198 1.3315 2.2829 7.0498 3.6727 17 17 17 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 0.00 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