Gaussian 09 GINC-KIMIK2021 CBGUSER 000033897 EM64L-G09RevD.01 2-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 296.49949999999984 0 1 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23858.inp" -scrdir="/scratch/" chk=000033897.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 000033897 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 16 16 16 18 18 18 17 17 17 9 10 11 11 14 11 15 14 16 29 14 15 12 19 20 13 21 22 23 24 25 26 27 28 17 18 30 31 32 33 34 1.8106 1.8085 1.8098 1.4573 1.4574 1.3949 1.3505 1.3428 1.3505 1.3427 1.412 1.4294 1.0135 1.3427 1.3429 1.5193 1.097 1.0972 1.5193 1.097 1.0972 1.0952 1.0944 1.0945 1.0952 1.0945 1.0946 1.4908 1.5192 1.0963 1.0965 1.0953 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 9 10 11 11 14 14 16 14 4 4 4 12 12 19 4 4 4 13 13 21 4 4 5 9 9 9 23 23 24 10 10 10 26 26 27 5 5 7 6 6 8 7 7 7 18 18 30 1 1 1 2 2 3 16 16 16 32 32 33 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 14 15 16 29 29 15 12 19 20 19 20 20 13 21 22 21 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 7 8 8 8 17 17 18 30 31 30 31 31 2 3 15 3 15 15 32 33 34 33 34 34 118.0988 120.9509 120.9472 114.0096 114.0204 122.8362 116.5594 120.6043 113.3716 111.1852 111.1234 110.08 110.2437 108.6637 105.3581 111.1851 111.1301 110.0367 110.2386 108.7084 105.3557 117.332 117.325 125.3429 110.9486 111.7782 110.2343 107.7095 108.1105 107.921 110.9706 111.7561 110.2284 107.7204 108.1064 107.9204 116.6902 126.6342 116.6755 126.6213 116.6922 116.6864 111.179 110.2102 110.2775 108.7601 108.5967 107.7278 105.5637 107.873 110.835 105.7846 115.7327 110.6121 110.9688 110.9764 110.4691 107.784 108.273 108.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 16 16 29 29 14 14 14 29 29 29 15 15 14 14 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 8 8 8 7 7 7 30 30 30 31 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 14 14 14 14 16 16 16 16 16 16 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 19 20 12 19 20 13 21 22 13 21 22 5 6 5 6 4 6 7 8 4 5 8 17 5 8 5 8 18 30 31 18 30 31 5 7 6 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 3 1 2 3 32 33 34 32 33 34 32 33 34 99.2175 -137.5827 -21.2534 -81.4144 41.7854 158.1147 97.9629 -138.8393 -22.5353 -81.4052 41.7926 158.0966 179.9099 0.0025 -0.7401 179.3525 -179.9221 -0.0229 179.9234 0.0211 179.9134 0.0142 -0.0017 -179.9257 0.0937 -179.994 -179.7904 0.1219 178.5919 -60.7333 58.0777 -1.5285 119.1463 -122.0427 -0.0105 -179.9128 -0.0001 179.9239 -58.2142 62.0315 -177.9408 178.0833 -61.671 58.3568 63.0892 -176.6651 -56.6374 -58.2019 62.0578 -177.9336 178.0908 -61.6495 58.359 63.077 -176.6633 -56.6547 -120.0693 0.0701 120.3283 59.9989 -179.8616 -59.6035 -59.8708 59.9466 -179.9677 178.6038 -61.5788 58.507 61.6303 -178.5523 -58.4666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56368 LenC2= 9970 LenP2D= 30557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.77D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00508 0.00511 0.00521 0.00888 0.00922 0.01145 0.01293 0.01392 0.01533 0.01648 0.01755 0.02092 0.02358 0.02429 0.02448 0.04270 0.04323 0.04423 0.04585 0.05106 0.05489 0.05549 0.05576 0.05609 0.05633 0.05724 0.05764 0.05783 0.09111 0.09517 0.09577 0.10928 0.11863 0.12704 0.12743 0.12849 0.15428 0.15939 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16059 0.16245 0.21639 0.22005 0.22039 0.22275 0.23109 0.24537 0.25000 0.25000 0.25000 0.25000 0.25015 0.25093 0.25225 0.25315 0.25499 0.25664 0.27161 0.29858 0.30437 0.30567 0.31693 0.33903 0.33979 0.33997 0.34021 0.34081 0.34087 0.34201 0.34213 0.34220 0.34235 0.34277 0.34293 0.34306 0.34332 0.34458 0.35757 0.35969 0.37315 0.40218 0.45359 0.45809 0.47972 0.51079 0.53468 0.53896 0.55754 0.56547 0.57767 RFO step: Lambda=-1.39749318D-06. 1 2 3 0.00269461 0.00000339 0.00000000 0.00000250 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.53139 3.49268 3.53253 2.80422 2.79848 2.58601 2.60081 2.58439 2.63008 2.55278 2.58042 2.78140 1.93049 2.62384 2.55887 2.91560 2.08164 2.08995 2.91736 2.08266 2.08992 2.08902 2.08442 2.08888 2.08839 2.08466 2.08914 2.90552 2.90444 2.09239 2.09131 2.08895 2.08939 2.08515 2.06881 2.10772 2.10664 2.00665 1.99696 2.16357 2.02106 2.09853 1.98494 1.96394 1.88815 1.87224 1.91124 1.93231 1.89404 1.96309 1.88673 1.87570 1.91388 1.93050 1.89193 2.07161 2.04280 2.16878 1.94779 1.91961 1.92233 1.89763 1.88619 1.88896 1.94508 1.92059 1.92470 1.89411 1.88603 1.89206 2.07509 2.18702 2.02108 2.22196 2.05245 2.00877 1.92549 1.90913 1.90581 1.93161 1.93231 1.85813 1.89102 1.89346 1.90842 1.89045 1.97044 1.90853 1.94201 1.94367 1.92140 1.89281 1.88144 1.88030 1.57643 -2.59296 -0.55288 -1.56214 0.55165 2.59173 1.56830 -2.59928 -0.56059 -1.57631 0.53929 2.57798 -3.11691 0.02401 0.02777 -3.11449 -3.13460 0.00771 3.13158 -0.01155 -3.13917 0.00171 -0.00922 3.13533 -0.00702 3.13597 3.14124 0.00105 3.10945 -1.04503 0.98205 -0.03909 2.08962 -2.16649 0.00534 -3.13775 0.00598 -3.13851 -0.99403 1.11359 -3.08907 -3.09456 -0.98694 1.09359 1.10090 -3.07467 -0.99414 -1.01165 1.09043 -3.10631 -3.11166 -1.00958 1.07687 1.08586 -3.09525 -1.00880 -2.10218 0.00430 2.11014 1.04200 -3.13470 -1.02886 -1.05675 1.05732 -3.14149 3.11107 -1.05805 1.02633 1.05492 -3.11419 -1.02982 0.00006 0.00018 0.00002 -0.00015 -0.00010 0.00000 0.00010 0.00014 -0.00011 0.00007 -0.00011 -0.00012 0.00004 -0.00014 0.00000 0.00005 0.00003 0.00007 0.00003 0.00004 0.00005 0.00005 0.00003 0.00003 0.00004 0.00003 0.00003 0.00015 0.00010 0.00005 0.00004 0.00003 0.00003 0.00002 0.00018 -0.00005 -0.00013 -0.00012 0.00008 0.00004 -0.00009 0.00005 0.00017 0.00012 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00012 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 -0.00013 0.00006 0.00007 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00019 0.00023 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00004 0.00015 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00006 -0.00001 0.00011 -0.00004 -0.00003 0.00004 -0.00002 -0.00001 -0.00006 0.00007 -0.00007 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 -0.00009 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00026 -0.00003 -0.00028 -0.00045 -0.00045 -0.00001 -0.00022 -0.00021 -0.00044 0.00030 0.00000 -0.00042 -0.00002 -0.00066 0.00018 0.00004 0.00012 0.00006 0.00004 0.00011 0.00006 0.00010 0.00005 0.00003 0.00009 0.00004 0.00003 -0.00002 0.00029 0.00005 0.00005 0.00008 0.00008 -0.00004 0.00038 -0.00020 -0.00018 -0.00022 0.00026 -0.00027 -0.00014 0.00041 0.00033 0.00022 0.00030 0.00004 0.00017 -0.00017 -0.00059 0.00018 0.00029 -0.00001 0.00019 -0.00013 -0.00056 -0.00013 -0.00001 0.00014 -0.00019 0.00031 0.00021 -0.00020 -0.00005 -0.00009 -0.00015 0.00029 0.00018 -0.00015 -0.00005 -0.00012 -0.00012 0.00019 -0.00009 -0.00072 0.00040 0.00032 -0.00005 0.00030 0.00036 -0.00025 -0.00032 -0.00002 -0.00016 0.00019 0.00002 -0.00016 0.00010 0.00001 0.00014 0.00015 -0.00005 -0.00024 -0.00001 -0.00001 0.00240 0.00297 0.00245 0.00218 0.00276 0.00223 0.00185 0.00241 0.00190 0.00207 0.00263 0.00212 -0.00121 -0.00054 -0.00143 -0.00076 0.00064 -0.00008 0.00176 -0.00071 -0.00019 0.00052 -0.00024 -0.00008 -0.00110 0.00113 -0.00134 0.00089 0.00007 -0.00008 0.00027 0.00032 0.00016 0.00051 0.00094 -0.00146 -0.00043 -0.00059 -0.00029 -0.00046 -0.00025 -0.00094 -0.00111 -0.00090 -0.00022 -0.00039 -0.00018 -0.00016 -0.00025 -0.00011 -0.00078 -0.00088 -0.00074 -0.00013 -0.00023 -0.00009 0.00004 -0.00009 -0.00021 0.00019 0.00006 -0.00007 0.00005 -0.00005 0.00000 -0.00012 -0.00022 -0.00017 0.00026 0.00015 0.00021 0.00030 0.00064 0.00011 -0.00020 -0.00004 0.00026 0.00032 0.00035 -0.00007 -0.00006 0.00004 -0.00017 0.00007 0.00002 -0.00014 0.00004 0.00000 0.00016 -0.00001 0.00003 0.00010 0.00008 0.00003 0.00003 0.00003 0.00006 0.00004 0.00010 0.00013 0.00010 0.00006 0.00002 0.00003 0.00008 0.00028 0.00006 -0.00035 -0.00009 0.00013 0.00037 -0.00046 0.00010 0.00043 0.00043 -0.00017 0.00026 -0.00028 -0.00028 0.00005 0.00055 -0.00006 0.00014 -0.00038 -0.00025 0.00000 -0.00035 0.00030 0.00005 0.00036 0.00002 -0.00028 -0.00005 -0.00010 0.00004 0.00021 0.00007 -0.00034 0.00002 -0.00003 0.00006 -0.00008 -0.00030 0.00037 -0.00022 0.00050 -0.00028 0.00026 0.00013 -0.00002 -0.00015 -0.00007 -0.00017 0.00016 -0.00044 -0.00019 0.00021 0.00039 -0.00015 -0.00020 -0.00017 -0.00014 0.00019 0.00020 0.00015 -0.00406 -0.00426 -0.00415 -0.00429 -0.00449 -0.00439 0.00035 0.00017 0.00022 0.00058 0.00040 0.00045 0.00011 0.00132 -0.00013 0.00108 0.00066 -0.00065 0.00070 0.00023 -0.00065 0.00063 -0.00019 0.00016 0.00019 0.00061 -0.00001 0.00042 -0.00177 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2.09142 2.08905 2.08950 2.08518 2.06948 2.10758 2.10612 2.00634 1.99735 2.16367 2.02046 2.09905 1.98569 1.96459 1.88828 1.87254 1.91114 1.93186 1.89349 1.96382 1.88697 1.87583 1.91369 1.93013 1.89137 2.07113 2.04309 2.16897 1.94795 1.91994 1.92226 1.89738 1.88604 1.88892 1.94514 1.92095 1.92454 1.89398 1.88594 1.89200 2.07490 2.18692 2.02137 2.22102 2.05336 2.00880 1.92570 1.90955 1.90615 1.93121 1.93192 1.85795 1.89101 1.89322 1.90825 1.89050 1.97094 1.90839 1.94196 1.94365 1.92121 1.89276 1.88163 1.88043 1.57477 -2.59425 -0.55459 -1.56425 0.54991 2.58958 1.57050 -2.59670 -0.55847 -1.57366 0.54232 2.58055 -3.11801 0.02479 0.02621 -3.11418 -3.13330 0.00699 3.13404 -0.01203 -3.14001 0.00287 -0.00965 3.13541 -0.00794 3.13772 3.13989 0.00236 3.10775 -1.04681 0.98048 -0.04034 2.08829 -2.16762 0.00643 -3.13952 0.00538 -3.13961 -0.99555 1.11209 -3.09047 -3.09659 -0.98896 1.09167 1.09988 -3.07567 -0.99504 -1.01089 1.09131 -3.10537 -3.11154 -1.00934 1.07716 1.08701 -3.09397 -1.00747 -2.10232 0.00436 2.11049 1.04233 -3.13418 -1.02805 -1.05667 1.05727 -3.14150 3.11073 -1.05851 1.02590 1.05530 -3.11394 -1.02953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000061 0.009651 0.002695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185575e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 16 16 16 18 18 18 17 17 17 9 10 11 11 14 11 15 14 16 29 14 15 12 19 20 13 21 22 23 24 25 26 27 28 17 18 30 31 32 33 34 1.8687 1.8482 1.8693 1.4839 1.4809 1.3685 1.3763 1.3676 1.3918 1.3509 1.3655 1.4719 1.0216 1.3885 1.3541 1.5429 1.1016 1.106 1.5438 1.1021 1.1059 1.1055 1.103 1.1054 1.1051 1.1032 1.1055 1.5375 1.537 1.1072 1.1067 1.1054 1.1057 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 9 10 11 11 14 14 16 14 4 4 4 12 12 19 4 4 4 13 13 21 4 4 5 9 9 9 23 23 24 10 10 10 26 26 27 5 5 7 6 6 8 7 7 7 18 18 30 1 1 1 2 2 3 16 16 16 32 32 33 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 14 15 16 29 29 15 12 19 20 19 20 20 13 21 22 21 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 7 8 8 8 17 17 18 30 31 30 31 31 2 3 15 3 15 15 32 33 34 33 34 34 118.5342 120.7637 120.7018 114.9725 114.4173 123.9635 115.7983 120.2371 113.7285 112.5253 108.1828 107.2717 109.506 110.7131 108.5204 112.4766 108.1019 107.47 109.6573 110.6097 108.3994 118.6943 117.044 124.2617 111.5999 109.9853 110.1412 108.7263 108.0706 108.2297 111.445 110.0418 110.2771 108.5246 108.0613 108.4072 118.894 125.3068 115.7992 127.309 117.5969 115.0939 110.3227 109.3849 109.195 110.6734 110.7132 106.4631 108.3473 108.4873 109.3446 108.3149 112.8981 109.3508 111.2691 111.3642 110.088 108.4501 107.7984 107.7331 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 16 16 29 29 14 14 14 29 29 29 15 15 14 14 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 8 8 8 7 7 7 30 30 30 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 14 14 14 14 16 16 16 16 16 16 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 19 20 12 19 20 13 21 22 13 21 22 5 6 5 6 4 6 7 8 4 5 8 17 5 8 5 8 18 30 31 18 30 31 5 7 6 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 3 1 2 3 32 33 34 32 33 34 32 33 90.3229 -148.5659 -31.6779 -89.5041 31.6071 148.4952 89.857 -148.928 -32.1194 -90.3159 30.8991 147.7076 -178.5858 1.3759 1.591 -178.4473 -179.5994 0.4419 179.4265 -0.6619 -179.8611 0.0983 -0.5281 179.6411 -0.4022 179.678 179.9798 0.06 178.1584 -59.8757 56.2671 -2.2397 119.7262 -124.131 0.3061 -179.7799 0.3424 -179.8231 -56.9536 63.8042 -176.9905 -177.3051 -56.5473 62.658 63.0767 -176.1654 -56.9602 -57.9634 62.4768 -177.9782 -178.2849 -57.8447 61.7002 62.2149 -177.3449 -57.7999 -120.4462 0.2463 120.9022 59.7024 -179.6051 -58.9492 -60.547 60.5801 -179.9939 178.2511 -60.6218 58.8042 60.4426 -178.4302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.49949999999984 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882042 0.000000 2.926643 2.885655 0.000000 5.936085 4.977204 5.932276 0.000000 5.105544 5.218071 5.097731 2.345092 0.000000 3.719294 2.910999 3.717490 2.344956 2.399536 0.000000 5.224320 6.328866 5.211620 4.689887 2.345226 4.093013 0.000000 3.125499 4.036417 3.116233 4.092900 2.399516 2.399509 2.344977 0.000000 6.222891 4.663487 6.221454 1.457277 3.693549 2.764717 6.005626 5.001017 0.000000 7.170979 6.425422 7.171484 1.457438 2.764941 3.693535 4.934257 5.001162 2.499691 0.000000 4.773963 4.256721 4.769539 1.394865 1.350528 1.350470 3.550984 2.698036 2.481967 2.482063 0.000000 6.693926 4.661974 6.050208 2.456053 4.398121 3.250877 6.595051 5.452992 1.519308 3.390320 3.217218 0.000000 7.425519 7.087835 7.960447 2.456135 3.257595 4.394292 5.142983 5.454860 3.378630 1.519250 3.217179 4.608293 0.000000 4.342994 5.037355 4.333302 3.538084 1.342791 2.681016 1.411998 1.342717 4.740862 4.107004 2.258934 5.324773 4.494085 0.000000 2.724109 2.798979 2.719853 3.538026 2.681190 1.342729 3.538229 1.342923 4.106737 4.740986 2.258973 4.488339 5.322842 2.244312 0.000000 6.573770 7.531590 6.561286 4.970255 2.790202 5.014129 1.429382 3.680649 6.401351 4.785203 4.139754 7.053145 4.841092 2.495126 4.739164 0.000000 1.810600 1.808517 1.809846 4.758118 4.171963 2.413224 4.758226 2.413311 4.987726 6.078131 3.625714 5.177437 6.664140 3.613065 1.490774 6.069418 0.000000 7.476003 8.761847 7.475331 6.488753 4.288803 6.418402 2.433179 4.762621 7.920078 6.242987 5.632147 8.549962 6.192841 3.782026 5.969201 1.519247 7.171784 0.000000 5.541547 3.951405 5.890648 2.116405 3.992227 2.535088 6.180511 4.866046 1.096965 3.330035 2.693961 2.159857 3.905458 4.842559 3.815082 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74386 1.22398 0.97474 1.01097 1.09265 0.90718 1.80265 1.79647 1.78829 0.22713 0.22775 0.22861 0.92468 0.84433 0.73845 0.93008 0.79283 0.60791 0.74386 1.22397 0.97491 1.01035 1.09607 0.89547 1.79323 1.79080 1.80332 0.22799 0.22835 0.22712 0.80400 0.77066 0.93255 0.74678 0.64225 0.93782 0.74386 1.22398 0.97474 1.01096 1.09268 0.90715 1.80165 1.79715 1.78862 0.22724 0.22767 0.22856 0.91160 0.85329 0.74277 0.91120 0.80718 0.61194 1.15914 0.83109 0.81837 0.69942 0.96518 0.94968 1.17793 0.04706 0.03790 0.41389 1.15957 0.83041 0.87612 0.71602 1.12825 0.93240 0.93481 0.25893 -0.09714 0.32422 1.15963 0.83032 0.88290 0.71773 1.02807 1.04053 0.90788 0.06799 0.08465 0.30626 1.15911 0.83120 0.82271 0.70138 0.96019 0.97213 1.19230 0.06302 0.16780 0.46991 1.15961 0.83039 0.88136 0.71012 0.93536 1.12704 0.92009 -0.11642 0.25380 0.29252 1.17426 0.81427 0.73665 0.61100 0.88511 0.84848 0.92613 0.13054 0.11726 0.13215 1.17426 0.81426 0.73672 0.60797 0.78229 0.95336 0.92327 0.07846 0.17214 0.12856 1.17432 0.81425 0.77983 0.22902 0.89220 0.87983 0.80214 0.18694 -0.02775 0.18660 1.17421 0.81434 0.72817 0.66758 0.91864 0.93675 0.87384 0.19344 0.24171 0.12798 1.17421 0.81434 0.72805 0.66657 0.91377 0.93991 0.87522 0.19206 0.24539 0.12851 1.17434 0.81425 0.78305 0.21585 0.88754 0.88588 0.79231 0.10051 0.15063 0.18109 1.17433 0.81412 0.77710 0.22563 0.89769 0.89139 0.79063 -0.28568 0.20787 0.21779 1.17423 0.81434 0.73553 0.57749 0.77781 0.92534 0.96795 0.03665 0.08461 0.21854 1.17463 0.81359 0.69333 1.19268 0.90203 0.78984 0.78349 0.21975 0.19910 0.15463 1.17419 0.81433 0.72369 0.68894 0.91885 0.88356 0.93179 0.21829 0.15398 0.21743 0.51397 0.23014 0.51925 0.26590 0.51449 0.23822 0.51907 0.26289 0.51451 0.27587 0.51175 0.22743 0.51402 0.26834 0.51424 0.26956 0.51226 0.23492 0.51417 0.27020 0.49403 0.17607 0.51783 0.25502 0.51752 0.25530 0.51374 0.26145 0.51393 0.26229 0.51271 0.25566 5.3752 1.8766 -0.2777 5.7001 -128.9247 -114.4453 -128.8296 -7.2083 -0.1835 0.8421 -4.8582 9.6212 -4.7631 -7.2083 -0.1835 0.8421 237.4674 77.7461 -9.4409 92.4724 17.0975 -7.7021 57.6976 16.5392 -4.0594 0.0387 -5058.6280 -3349.2422 -651.6800 -264.9984 11.6848 -239.8654 25.8873 14.2322 12.5264 -1374.6430 -958.6256 -697.9346 9.7055 -2.6314 -49.7083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.49949999999984 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013729 0.000000 3.033474 3.013604 0.000000 6.009792 4.997079 6.020666 0.000000 5.177422 5.284776 5.185641 2.361233 0.000000 3.797756 2.926449 3.802159 2.354071 2.447032 0.000000 5.207241 6.351918 5.198045 4.712029 2.353636 4.103585 0.000000 3.144602 4.073401 3.137340 4.121750 2.448090 2.424015 2.332976 0.000000 6.288072 4.646622 6.313419 1.483931 3.733082 2.760684 6.038200 5.028286 0.000000 7.270741 6.470571 7.268954 1.480891 2.786358 3.730503 4.986450 5.057394 2.548440 0.000000 4.872975 4.311649 4.881260 1.368456 1.376291 1.391778 3.573900 2.753544 2.480346 2.476910 0.000000 6.943615 4.810625 6.321761 2.517276 4.536587 3.400644 6.740618 5.633912 1.542869 3.389145 3.329441 0.000000 7.659422 7.221521 8.199452 2.514841 3.440178 4.541452 5.397949 5.685880 3.384284 1.543802 3.333125 4.566078 0.000000 4.400382 5.117220 4.398179 3.573525 1.367602 2.738683 1.365499 1.388478 4.793381 4.153007 2.313828 5.504133 4.720200 0.000000 2.785622 2.826914 2.786243 3.551651 2.726590 1.350871 3.533425 1.354097 4.110978 4.782518 2.305711 4.659055 5.507870 2.296647 0.000000 6.609410 7.622334 6.599973 5.066036 2.848694 5.098140 1.471856 3.728346 6.517436 4.899239 4.223234 7.249605 5.146565 2.505309 4.800914 0.000000 1.868731 1.848246 1.869333 4.826382 4.263887 2.472493 4.774996 2.442035 5.036582 6.172940 3.725297 5.403082 6.889230 3.697701 1.537537 6.152926 0.000000 7.445708 8.820302 7.450265 6.601897 4.354929 6.488838 2.469810 4.776129 8.049191 6.395117 5.720054 8.762479 6.543319 3.779886 6.003010 1.536963 7.207755 0.000000 5.484540 3.791443 5.813746 2.106097 3.944041 2.379888 6.098370 4.750102 1.101554 3.396757 2.602068 2.174591 4.007536 4.781679 3.665800 6.775330 4.361339 8.272665 0.000000 7.130844 5.566391 7.384286 2.097550 4.414955 3.750081 6.751870 5.939029 1.105954 2.611175 3.305608 2.193309 3.072914 5.580875 5.084914 7.071011 6.023328 8.599763 1.791788 0.000000 7.375411 6.810740 7.139820 2.102823 2.404813 3.947494 4.333679 4.792389 3.398277 1.102098 2.593666 4.015240 2.177761 3.708888 4.778740 4.075492 6.254230 5.535930 4.196196 3.650535 0.000000 8.097852 6.946742 7.886054 2.097495 3.770660 4.405888 5.968430 5.955898 2.615741 1.105940 3.302130 3.083228 2.192808 5.120004 5.560653 5.843798 6.864468 7.318150 3.653808 2.466809 1.790854 0.000000 7.812584 5.807939 7.006102 2.782187 4.737910 4.122339 6.930578 6.146086 2.204137 3.185147 3.741206 1.105462 4.484657 5.812544 5.341859 7.246376 6.231907 8.742919 3.104527 2.577569 3.696972 2.591761 0.000000 6.339768 4.123268 5.367734 2.809056 4.348002 2.951507 6.348291 5.046368 2.181838 3.882603 3.170440 1.103029 5.170270 5.097646 4.041817 7.013830 4.658395 8.478775 2.489876 3.102480 4.287409 3.768627 1.794899 0.000000 7.436171 5.017856 6.889018 3.465106 5.563258 4.171895 7.766999 6.506399 2.185599 4.309852 4.292877 1.105390 5.326067 6.493964 5.413920 8.319501 5.941532 9.835801 2.532860 2.516767 5.037202 3.896785 1.789417 1.789248 0.000000 7.775633 7.155637 8.523755 2.785220 4.166868 4.747755 6.217295 6.197082 3.180139 2.202763 3.756804 4.478695 1.105129 5.408818 5.821430 6.109305 7.067382 7.512569 3.693428 2.578432 3.105682 2.568874 4.527658 5.221834 5.044879 0.000000 7.065508 7.055137 7.853699 2.797512 2.995917 4.350283 4.676766 5.110530 3.863342 2.183475 3.168452 5.159338 1.103152 4.111590 5.105791 4.441206 6.506180 5.783491 4.260827 3.743833 2.502460 3.103266 5.219197 5.601745 5.969071 1.792461 0.000000 8.691630 8.295852 9.150878 3.464058 4.204891 5.566455 5.958883 6.559534 4.312637 2.188256 4.291086 5.336242 1.105523 5.469396 6.495261 5.445139 7.918624 6.732543 5.035470 3.896869 2.532067 2.523447 5.063090 5.990098 6.081283 1.789150 1.791459 0.000000 4.982000 6.491155 4.964857 5.574500 3.253846 4.620688 1.021571 2.436874 6.823690 5.964785 4.343784 7.482059 6.373755 2.030362 3.778082 2.173554 4.764165 2.581662 6.776698 7.593011 5.334236 6.941480 7.737346 6.990078 8.478792 7.150912 5.613681 6.958936 0.000000 7.163620 7.782164 6.762635 4.833914 2.842005 5.148175 2.115229 4.097070 6.291833 4.515210 4.154055 6.846787 4.990836 2.820952 5.024598 1.107246 6.431400 2.188574 6.705034 6.846220 3.543827 5.328496 6.697022 6.621307 7.944163 6.023255 4.498082 5.194074 2.885220 0.000000 6.768751 7.761022 7.140631 4.779672 2.787491 5.114273 2.112385 4.083887 6.233937 4.464972 4.107023 7.150061 4.407822 2.795156 5.002020 1.106672 6.415477 2.188647 6.501466 6.642011 3.762592 5.461580 7.158034 7.069721 8.187923 5.349264 3.600500 4.657934 2.903385 1.773484 0.000000 7.201056 8.912771 7.579444 7.047872 4.772825 6.746002 2.750684 4.881965 8.456965 6.943271 6.093109 9.292665 6.929659 4.052885 6.147223 2.194729 7.245342 1.105424 8.559927 8.993144 6.195120 7.937569 9.378079 9.010411 10.333249 7.818096 6.047200 7.180270 2.621868 3.113079 2.550811 0.000000 7.576178 8.930740 7.218792 7.086365 4.806023 6.772141 2.752483 4.892282 8.501274 6.977807 6.125961 9.059708 7.320536 4.070823 6.165292 2.196103 7.258602 1.105658 8.718028 9.148042 6.065112 7.847429 9.028356 8.659664 10.139927 8.300887 6.629010 7.545368 2.599843 2.553190 3.114006 1.793894 0.000000 8.476899 9.750973 8.479623 7.081253 4.988129 7.276122 3.424988 5.757605 8.558828 6.649331 6.363176 9.277290 6.692511 4.646650 6.924093 2.178241 8.199360 1.103412 8.884020 9.011613 5.743596 7.510369 9.151053 9.083620 10.360807 7.706831 5.984068 6.700393 3.665899 2.521212 2.522797 1.784700 1.784148 0.000000 0.3237036 0.2274770 0.1517959 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= 226 226 226 227 227 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 56368 LenC2= 9915 LenP2D= 30256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2043.08729396543 -2042.51543413093 0.571859834498 -2043.13551952513 -0.620085394203 -2043.37547440574 -0.239954880607 -2043.42231294028 -0.046838534540 -2043.45577804287 -0.033465102584 -2043.45975580428 -0.003977761414 -2043.46068475516 -0.000928950878 -2043.46077192833 -0.000087173173 -2043.46077717083 -0.000005242498 -2043.46110751486 -0.000330344035 -2043.46110605920 0.000001455662 -2043.46110834513 -0.000002285930 -2043.46110841819 -0.000000073062 -2043.46110846379 -0.000000045600 -2043.46110847004 -0.000000006244 -2043.46110847012 -0.000000000079 -2043.46110847025 -0.000000000133 -2043.46110847021 0.000000000035 -2043.46110847 19 2.037517801581e+03 -8.418855745127e+03 2.540802838570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11475875e+00 7.38329862e-01 -1.09272293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001901240 -0.017212722 0.023341212 -0.007418565 0.024593369 0.000579002 -0.001339919 -0.016213251 -0.024199858 -0.006527228 -0.021117387 0.000178153 0.015792744 0.004364836 -0.000697149 -0.022178801 0.001870426 0.001559995 -0.042437270 0.021038216 0.003506884 -0.023102364 -0.015580974 0.001157701 -0.010340918 0.004813931 0.003046036 0.009504082 -0.001358701 -0.003377336 0.024697323 0.048578230 -0.000484010 -0.005421561 0.002967817 -0.007371449 0.006291780 -0.000480691 0.007534276 0.054857232 -0.040728987 -0.004991914 0.000924912 0.009035945 0.000644189 0.018277087 0.003222036 -0.001002941 -0.016306166 -0.003268752 0.001118798 -0.000157138 -0.005599307 0.000001732 -0.003482963 -0.005805148 0.001237102 0.007780898 0.001917119 0.002756099 -0.000407966 -0.006825327 -0.001552383 -0.005437471 0.005698811 -0.002651390 0.004953428 0.002613842 -0.004478698 -0.002923384 -0.005123766 0.000408509 -0.005022107 0.005718932 -0.000501098 -0.002794043 0.004625212 0.004267229 -0.000584096 -0.005752952 0.000001139 0.007387656 0.002360817 0.000603639 -0.004446636 -0.005243053 0.000162420 0.001476670 0.007186841 -0.004262311 0.001404112 0.007211337 0.003898147 0.000188395 -0.004012712 0.006016295 -0.000373246 -0.004247870 -0.006110902 0.005264285 0.000753883 -0.000337121 0.054857232 0.012651067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2043.47970676543 -2043.47978342402 -0.000076658585 -2043.47978252399 0.000000900032 -2043.47985759308 -0.000075069091 -2043.47985767444 -0.000000081366 -2043.47985746375 0.000000210693 -2043.47985820247 -0.000000738720 -2043.47985823643 -0.000000033961 -2043.47985823722 -0.000000000789 -2043.47985823742 -0.000000000197 -2043.47985823750 -0.000000000082 -2043.47985824 11 2.036474562769e+03 -8.357398312756e+03 2.510885831234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709095 -100.707616 -100.707468 -14.040317 -14.032249 -14.003982 -14.001850 -14.001011 -10.069520 -10.012703 -10.012096 -9.998096 -9.944169 -9.939466 -9.935870 -9.905434 -9.894190 -9.889080 -9.187858 -9.186272 -9.186118 -7.014700 -7.013019 -7.012871 -6.999588 -6.999038 -6.998079 -6.997929 -6.997638 -6.997477 -0.956621 -0.896991 -0.876275 -0.840139 -0.812518 -0.806041 -0.748201 -0.747325 -0.706757 -0.698980 -0.684231 -0.643815 -0.610799 -0.587423 -0.585624 -0.561279 -0.524664 -0.510943 -0.488168 -0.457253 -0.444505 -0.436463 -0.425820 -0.422047 -0.416888 -0.403291 -0.399635 -0.395347 -0.388978 -0.374064 -0.353560 -0.351908 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0.841559 0.861653 0.874377 0.880638 0.881523 0.899494 0.928312 0.941801 0.954557 0.967640 0.981780 1.007085 1.018087 1.040015 1.052006 1.055848 1.071692 1.076495 1.082849 1.096372 1.101843 1.118096 1.118625 1.128750 1.139852 1.167299 1.188120 1.229399 1.266470 1.291208 1.354970 1.414075 1.429270 1.466820 1.538076 1.549504 5.864007 5.867955 5.890677 5.899520 5.901945 5.912833 5.913223 5.914443 5.924933 8.629562 8.700030 8.755300 22.391101 22.448108 22.456612 22.513666 22.524684 22.529916 22.541816 22.612765 22.618250 22.642481 31.470868 31.496904 31.524117 31.571850 31.581177 217.509383 217.577323 217.640896 137.016880 137.016938 137.016940 22.045768 22.045178 22.044615 22.045038 22.044957 15.961048 15.956767 15.956953 15.955595 15.959591 15.958824 15.958863 15.956881 15.957157 15.957118 21.398252 21.398319 21.398336 20.477980 20.478275 20.478298 20.497884 20.498671 20.497920 20.497919 20.498521 20.498527 1.797128 1.894104 1.930404 2.149297 2.206724 2.078227 3.140486 3.156765 1.464292 1.528886 1.598696 2.000408 1.686223 1.456929 1.610465 1.574510 2.094315 1.659428 1.548143 1.461500 1.390663 1.299117 1.224164 1.602557 1.537344 1.681400 1.655326 1.451338 1.094122 1.305280 1.276643 1.192159 1.219920 1.211218 1.182915 1.159871 1.641287 1.389433 1.307823 1.295442 1.507698 2.323176 2.241355 2.354863 2.439903 2.471778 2.629756 1.962009 2.023652 1.788213 1.865911 2.159091 3.025730 1.988584 2.684800 2.423634 1.351491 1.825910 1.167487 1.274405 1.290556 1.570718 1.160484 1.420891 1.263810 1.552260 1.534440 1.088954 1.183551 1.110814 1.557830 1.083084 1.032488 1.333138 1.047628 1.395679 1.584535 1.434041 1.530761 1.419375 1.261494 1.563932 1.852129 1.354319 1.442000 1.307651 1.377438 1.570938 1.344748 1.706531 1.560982 1.836183 1.497768 2.009503 1.833746 1.737832 2.117617 1.846413 1.776335 1.747929 2.091212 1.948269 1.914613 1.969535 2.155060 1.958240 1.663823 2.272454 2.497654 2.627519 2.294975 2.140655 2.721048 2.044980 2.986278 2.525014 2.224585 2.606787 3.491356 2.804338 2.753244 2.329154 3.143966 2.217083 2.735748 2.677945 2.648675 2.646650 2.621999 2.644718 2.645835 2.660278 2.478847 2.533556 2.670735 3.045535 2.808355 2.977631 2.757755 2.715682 2.678223 2.852948 2.832886 2.877394 2.898280 2.964299 3.015293 2.979524 3.046590 3.113551 3.648384 3.167613 2.698273 2.649016 2.798595 2.574956 2.779533 2.634062 2.645321 2.628165 2.598140 2.868988 2.774192 2.577457 3.000278 2.729457 2.787250 3.096844 3.219426 2.751061 3.655243 3.484820 3.168280 3.945296 4.233262 4.197227 16.521538 16.525125 16.531593 16.545437 16.513798 16.580806 16.545960 16.516448 16.551657 34.775359 34.775422 34.805526 57.400505 57.406255 57.400063 57.407238 57.406221 57.408946 57.383078 57.380366 57.378360 57.382672 80.072740 80.074388 80.072491 80.070138 80.070115 561.706628 561.779897 561.851112 2.036474562769D+03 PT2097.100S Tue May 2 10:46:10 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 31 32 33 34 Cl Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.137452 0.150482 0.137738 -0.099644 -0.063587 -0.025958 -0.339747 0.006125 -0.375849 -0.371287 0.082605 -0.676657 -0.678012 0.014553 0.289134 -0.312482 -0.923071 -0.725048 0.255894 0.214855 0.247290 0.218034 0.209618 0.260816 0.217646 0.216202 0.252818 0.215630 0.329895 0.227145 0.227186 0.224810 0.223782 0.231632 0.00000 -14.00398 -14.00185 -14.00101 -10.06952 -10.01270 -10.01210 -9.99810 -9.94417 -9.93947 -9.93587 -9.90543 -9.89419 -9.88908 -9.18786 -9.18627 -9.18612 -7.01470 -7.01302 -7.01287 -6.99959 -6.99904 -6.99808 -6.99793 -6.99764 -6.99748 -0.95662 -0.89699 -0.87627 -0.84014 -0.81252 -0.80604 -0.74820 -0.74732 -0.70676 -0.69898 -0.68423 -0.64381 -0.61080 -0.58742 -0.58562 -0.56128 -0.52466 -0.51094 -0.48817 -0.45725 -0.44451 -0.43646 -0.42582 -0.42205 -0.41689 -0.40329 -0.39963 -0.39535 -0.38898 -0.37406 -0.35356 -0.35191 -0.34284 -0.33988 -0.33699 -0.32928 -0.31553 -0.31471 -0.31109 -0.30457 -0.30302 -0.28778 -0.28570 -0.27679 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0.31313 -0.35123 -1.29258 0.84974 1.58194 0.17771 -0.04881 -0.54682 -0.28429 -0.09155 -0.55578 0.32156 0.75241 0.03150 0.09604 -0.11569 -0.09436 -0.01849 -0.16918 -0.17413 0.04060 -0.19055 -0.00031 0.00052 -0.00910 -0.00103 0.00035 0.00018 0.00341 0.00021 0.00365 -0.00832 -0.00005 -0.00448 -0.00516 -0.00913 -0.01255 -0.04930 -0.05722 -0.01055 0.00798 -0.11651 0.02532 -0.00309 0.00812 0.00676 0.01116 0.01549 0.01127 -0.00142 0.00000 -0.00097 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74387 1.22397 0.97485 1.01118 1.09421 0.91252 1.80303 1.79582 1.78768 0.22730 0.22801 0.22887 0.92716 0.83370 0.72766 0.95113 0.80471 0.63457 0.74387 1.22397 0.97497 1.01057 1.09761 0.90240 1.79439 1.78925 1.80299 0.22799 0.22861 0.22723 0.81721 0.74907 0.92745 0.78047 0.64901 0.94088 0.74387 1.22397 0.97485 1.01118 1.09417 0.91247 1.80224 1.79655 1.78775 0.22739 0.22793 0.22887 0.91675 0.84310 0.72852 0.93677 0.81900 0.63530 1.15917 0.83107 0.81967 0.70957 0.96157 0.95279 1.16716 0.06301 0.04077 0.41089 1.15962 0.83042 0.87417 0.73595 1.11188 0.91444 0.94143 0.27670 -0.07146 0.33782 1.15970 0.83031 0.88239 0.73964 1.00544 1.02910 0.91326 0.08963 0.10188 0.31942 1.15911 0.83118 0.82410 0.70478 0.96111 0.97919 1.18298 0.07400 0.15700 0.45953 1.15970 0.83034 0.88264 0.73803 0.91240 1.11166 0.92177 -0.08401 0.26770 0.30812 1.17432 0.81426 0.73612 0.63121 0.87333 0.84460 0.91396 0.12841 0.11185 0.12638 1.17432 0.81426 0.73559 0.62844 0.76791 0.95350 0.91163 0.07470 0.16752 0.12504 1.17439 0.81428 0.78032 0.23658 0.87502 0.87798 0.79253 0.17681 -0.03318 0.19253 1.17425 0.81437 0.72705 0.67724 0.91387 0.92572 0.86793 0.19918 0.22829 0.13520 1.17425 0.81437 0.72703 0.67637 0.90638 0.93158 0.86867 0.19189 0.23734 0.13524 1.17440 0.81428 0.78435 0.22131 0.87939 0.88169 0.78431 0.09674 0.13279 0.18510 1.17440 0.81418 0.77684 0.25780 0.87962 0.88470 0.78439 -0.25850 0.19499 0.21821 1.17431 0.81434 0.73488 0.60260 0.75078 0.91875 0.96382 0.04549 0.08811 0.21324 1.17486 0.81357 0.70174 1.16042 0.87176 0.75918 0.74570 0.18200 0.18411 0.16247 1.17422 0.81436 0.72252 0.70017 0.91621 0.87217 0.92731 0.22198 0.14716 0.21866 0.50931 0.22573 0.51610 0.27642 0.51032 0.23766 0.51576 0.27228 0.51054 0.28324 0.50825 0.23902 0.50899 0.27270 0.51035 0.27683 0.50887 0.24651 0.50911 0.27496 0.48889 0.17460 0.51261 0.25716 0.51232 0.25534 0.50918 0.26519 0.50929 0.26667 0.50892 0.26059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.089759 0.112051 0.089330 -0.115658 -0.110968 -0.070761 -0.332992 -0.048358 -0.354435 -0.352916 0.112743 -0.663099 -0.663105 0.045635 0.273372 -0.306313 -0.755804 -0.714763 0.264956 0.207484 0.252020 0.211957 0.206222 0.252732 0.218317 0.212819 0.244613 0.215931 0.336513 0.230233 0.232344 0.225625 0.224036 0.230482 0.00000 2.35036456e+00 7.79302950e-01 -1.23012601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9740 1.9808 -0.3127 6.3016 -128.1846 -113.2195 -129.1860 -9.3220 -0.2259 0.9547 -4.6546 10.3105 -5.6559 -9.3220 -0.2259 0.9547 246.0765 87.3221 -7.7330 97.6165 20.2237 -6.9509 58.7284 20.9169 -4.2690 1.1557 -5076.0762 -3597.6044 -671.5159 -324.8159 7.0069 -295.4111 16.5452 11.3564 3.0472 -1407.8529 -968.3401 -739.4330 9.7394 -3.1904 -60.5872 0 -2043.4798582 9.33E-9 1.144E-4 -3.4605721,7.6656133,-4.2050412,-6.9306902,-0.1679664,0.7097789 C01 [X(C10H16Cl3N5)] 2.3503646 0.779303 -0.1230126 @ -0.000022034 -0.000053885 0.000029870 -0.000157801 0.000109709 0.000003235 -0.000008114 -0.000031852 -0.000007323 0.000035904 0.000292698 -0.000073776 0.000261991 0.000133187 0.000029351 0.000316382 0.000027012 -0.000085598 0.000209860 0.000167632 0.000103746 0.000206515 0.000210040 0.000095079 0.000093438 -0.000256097 -0.000119431 -0.000153006 -0.000169593 0.000090191 -0.000286254 -0.000007904 0.000286601 -0.000021174 0.000026145 0.000029381 0.000034372 -0.000025870 -0.000012128 -0.000230733 -0.000382909 -0.000368411 -0.000161704 -0.000052311 0.000058271 -0.000266662 0.000008399 0.000044465 0.000047408 -0.000080643 -0.000071127 0.000079793 -0.000094227 0.000020246 -0.000037045 -0.000000198 0.000007746 0.000021641 0.000047059 0.000042532 0.000033861 -0.000010013 -0.000035834 0.000011906 0.000046170 -0.000005407 0.000023855 0.000030309 -0.000038206 0.000000308 -0.000014628 -0.000031056 -0.000019290 0.000016488 0.000014261 -0.000017095 0.000017977 0.000031193 0.000008146 -0.000027804 0.000028089 0.000023659 0.000015166 -0.000017062 -0.000087207 -0.000008755 -0.000018084 0.000046502 0.000017043 -0.000038958 0.000039678 0.000042140 0.000009400 -0.000020682 -0.000010057 0.000028504 -0.000017341 -0.000011349 -0.000027941 0.000010922 0.000030922 -0.000001820 296.49949999999984 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033897 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.49949999999984 0 1 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23601.inp" -scrdir="/scratch/" chk=000033897-Freq.chk nprocshared=8 mem=31GB #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 000033897 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000124 0.099628 0.029414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.988903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.5580645360 236 532 236 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.49949999999984 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013728 0.000000 3.033474 3.013604 0.000000 6.009792 4.997079 6.020667 0.000000 5.177422 5.284776 5.185641 2.361233 0.000000 3.797756 2.926449 3.802160 2.354071 2.447032 0.000000 5.207242 6.351918 5.198045 4.712029 2.353636 4.103585 0.000000 3.144603 4.073400 3.137341 4.121750 2.448090 2.424015 2.332976 0.000000 6.288073 4.646623 6.313420 1.483931 3.733082 2.760684 6.038201 5.028286 0.000000 7.270741 6.470571 7.268954 1.480891 2.786357 3.730502 4.986450 5.057393 2.548440 0.000000 4.872975 4.311649 4.881261 1.368456 1.376291 1.391778 3.573900 2.753544 2.480346 2.476910 0.000000 6.943615 4.810625 6.321761 2.517276 4.536586 3.400644 6.740618 5.633912 1.542869 3.389145 3.329441 0.000000 7.659422 7.221520 8.199452 2.514840 3.440177 4.541451 5.397948 5.685879 3.384284 1.543801 3.333124 4.566078 0.000000 4.400383 5.117219 4.398180 3.573525 1.367602 2.738683 1.365499 1.388478 4.793381 4.153007 2.313827 5.504132 4.720199 0.000000 2.785622 2.826914 2.786242 3.551652 2.726590 1.350872 3.533425 1.354096 4.110979 4.782518 2.305711 4.659055 5.507870 2.296648 0.000000 6.609411 7.622334 6.599973 5.066037 2.848694 5.098140 1.471856 3.728347 6.517436 4.899238 4.223235 7.249605 5.146564 2.505310 4.800915 0.000000 1.868731 1.848245 1.869334 4.826382 4.263887 2.472493 4.774996 2.442036 5.036582 6.172940 3.725297 5.403081 6.889229 3.697701 1.537537 6.152927 0.000000 7.445709 8.820302 7.450266 6.601898 4.354930 6.488839 2.469810 4.776129 8.049191 6.395116 5.720054 8.762479 6.543318 3.779886 6.003011 1.536963 7.207756 0.000000 5.484540 3.791443 5.813746 2.106097 3.944041 2.379888 6.098371 4.750101 1.101555 3.396757 2.602069 2.174592 4.007536 4.781680 3.665801 6.775330 4.361338 8.272665 0.000000 7.130845 5.566391 7.384287 2.097550 4.414955 3.750081 6.751870 5.939029 1.105954 2.611175 3.305608 2.193310 3.072914 5.580875 5.084914 7.071012 6.023328 8.599764 1.791788 0.000000 7.375412 6.810740 7.139821 2.102824 2.404814 3.947494 4.333679 4.792389 3.398277 1.102098 2.593666 4.015239 2.177761 3.708888 4.778741 4.075492 6.254231 5.535930 4.196196 3.650535 0.000000 8.097853 6.946742 7.886055 2.097495 3.770660 4.405888 5.968430 5.955898 2.615741 1.105941 3.302131 3.083228 2.192808 5.120004 5.560653 5.843798 6.864469 7.318151 3.653808 2.466810 1.790854 0.000000 7.812584 5.807939 7.006103 2.782188 4.737910 4.122339 6.930579 6.146086 2.204137 3.185148 3.741206 1.105462 4.484657 5.812544 5.341859 7.246376 6.231907 8.742919 3.104527 2.577569 3.696972 2.591762 0.000000 6.339768 4.123267 5.367734 2.809057 4.348001 2.951506 6.348291 5.046367 2.181839 3.882603 3.170440 1.103029 5.170270 5.097646 4.041817 7.013830 4.658395 8.478775 2.489877 3.102480 4.287409 3.768628 1.794899 0.000000 7.436171 5.017856 6.889019 3.465106 5.563258 4.171896 7.766999 6.506399 2.185599 4.309852 4.292877 1.105391 5.326067 6.493965 5.413921 8.319502 5.941533 9.835802 2.532861 2.516767 5.037203 3.896785 1.789417 1.789249 0.000000 7.775634 7.155637 8.523755 2.785220 4.166868 4.747755 6.217295 6.197081 3.180138 2.202762 3.756804 4.478695 1.105129 5.408818 5.821431 6.109304 7.067382 7.512569 3.693428 2.578432 3.105682 2.568874 4.527658 5.221834 5.044879 0.000000 7.065508 7.055136 7.853700 2.797512 2.995918 4.350283 4.676766 5.110530 3.863342 2.183474 3.168452 5.159338 1.103152 4.111590 5.105792 4.441206 6.506180 5.783491 4.260827 3.743834 2.502460 3.103266 5.219198 5.601745 5.969072 1.792460 0.000000 8.691631 8.295852 9.150878 3.464058 4.204891 5.566455 5.958883 6.559533 4.312636 2.188255 4.291085 5.336242 1.105523 5.469395 6.495261 5.445139 7.918624 6.732543 5.035470 3.896869 2.532067 2.523446 5.063090 5.990098 6.081283 1.789149 1.791459 0.000000 4.982000 6.491155 4.964858 5.574500 3.253846 4.620688 1.021571 2.436875 6.823691 5.964785 4.343784 7.482059 6.373755 2.030363 3.778082 2.173554 4.764166 2.581662 6.776698 7.593011 5.334237 6.941481 7.737347 6.990078 8.478792 7.150912 5.613681 6.958935 0.000000 7.163620 7.782164 6.762635 4.833914 2.842006 5.148175 2.115228 4.097070 6.291834 4.515210 4.154055 6.846787 4.990836 2.820952 5.024598 1.107247 6.431400 2.188574 6.705034 6.846221 3.543828 5.328497 6.697023 6.621308 7.944164 6.023255 4.498082 5.194075 2.885219 0.000000 6.768752 7.761022 7.140632 4.779672 2.787492 5.114273 2.112386 4.083887 6.233937 4.464972 4.107023 7.150061 4.407822 2.795156 5.002021 1.106673 6.415478 2.188647 6.501467 6.642011 3.762593 5.461580 7.158035 7.069721 8.187924 5.349264 3.600500 4.657934 2.903385 1.773484 0.000000 7.201056 8.912770 7.579444 7.047872 4.772825 6.746002 2.750684 4.881965 8.456965 6.943270 6.093109 9.292665 6.929659 4.052885 6.147224 2.194729 7.245342 1.105424 8.559927 8.993144 6.195120 7.937569 9.378080 9.010411 10.333250 7.818096 6.047201 7.180270 2.621867 3.113079 2.550812 0.000000 7.576178 8.930739 7.218792 7.086365 4.806023 6.772140 2.752482 4.892282 8.501273 6.977806 6.125960 9.059708 7.320536 4.070822 6.165292 2.196102 7.258602 1.105659 8.718028 9.148042 6.065112 7.847429 9.028356 8.659663 10.139927 8.300887 6.629010 7.545367 2.599843 2.553190 3.114006 1.793895 0.000000 8.476900 9.750973 8.479623 7.081252 4.988129 7.276122 3.424987 5.757605 8.558827 6.649330 6.363175 9.277289 6.692510 4.646649 6.924093 2.178241 8.199360 1.103412 8.884020 9.011613 5.743596 7.510368 9.151054 9.083620 10.360808 7.706830 5.984067 6.700393 3.665898 2.521212 2.522796 1.784701 1.784148 0.000000 C10H16Cl3N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.49949999999984 AuxInfo=1/0/N:18,12,13,16,9,10,15,14,11,17,1,2,3,7,8,6,5,4/E:(2,3)(5,6)(11,12,13)/CRV:7.3,8.3,9.3,15.2,16.2,17.2/rA:34ClClClNN2N2NN2CCC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4s5s6;s9;s10;s5s7s8;s6s8;s7;s1s2s3s15;s16;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s7;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3237036 0.2274770 0.1517959 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= 56368 LenC2= 9915 LenP2D= 30256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2043.12551189505 -2042.26683145885 0.858680436202 -2043.17663687248 -0.909805413627 -2043.39939055144 -0.222753678961 -2043.42747868979 -0.028088138354 -2043.47492348660 -0.047444796807 -2043.47856196650 -0.003638479903 -2043.47952995780 -0.000967991295 -2043.47961421624 -0.000084258445 -2043.47961981424 -0.000005597998 -2043.47978440904 -0.000164594800 -2043.47978364709 0.000000761946 -2043.47978503794 -0.000001390851 -2043.47978517769 -0.000000139747 -2043.47978524268 -0.000000064986 -2043.47978524757 -0.000000004887 -2043.47978524803 -0.000000000462 -2043.47978524806 -0.000000000035 -2043.47978524807 -0.000000000013 -2043.47978525 19 2.036474772236e+03 -8.357398951503e+03 2.510886329482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728662. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.65D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.42D+02 2.74D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.41D+00 1.36D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.61D-03 4.95D-03. 65 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.83D-07 7.30D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.46D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 9.64D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.84D-15 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.259 0.547 224.856 -1.944 -0.730 127.339 311.117 12.129 427.270 1.257 -6.271 223.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.200S Tue May 2 10:50:22 2017 -100.70910 -100.70763 -100.70746 -14.04031 -14.03224 -14.00397 -14.00184 -14.00099 -10.06952 -10.01269 -10.01208 -9.99808 -9.94416 -9.93947 -9.93587 -9.90543 -9.89419 -9.88908 -9.18786 -9.18628 -9.18611 -7.01470 -7.01303 -7.01286 -6.99959 -6.99904 -6.99809 -6.99793 -6.99765 -6.99747 -0.95661 -0.89699 -0.87627 -0.84014 -0.81251 -0.80604 -0.74820 -0.74733 -0.70675 -0.69898 -0.68423 -0.64381 -0.61079 -0.58742 -0.58562 -0.56128 -0.52466 -0.51094 -0.48816 -0.45725 -0.44450 -0.43646 -0.42582 -0.42205 -0.41689 -0.40329 -0.39963 -0.39535 -0.38898 -0.37406 -0.35355 -0.35190 -0.34284 -0.33987 -0.33698 -0.32928 -0.31552 -0.31471 -0.31109 -0.30456 -0.30302 -0.28778 -0.28570 -0.27679 -0.26507 -0.25995 -0.25054 -0.21724 -0.21360 -0.21128 -0.20105 -0.08769 -0.07626 -0.04292 -0.03029 -0.00081 0.06660 0.07475 0.08038 0.08064 0.08842 0.09167 0.09800 0.10534 0.10803 0.11531 0.13137 0.14026 0.14689 0.15276 0.15513 0.15635 0.16665 0.17043 0.17549 0.18277 0.18631 0.19014 0.19392 0.19916 0.20375 0.20717 0.20963 0.22504 0.23820 0.25374 0.25993 0.26361 0.26494 0.26750 0.28338 0.28454 0.28495 0.29383 0.30428 0.30555 0.31059 0.32780 0.33615 0.34151 0.34579 0.35882 0.36054 0.38143 0.38386 0.40307 0.41272 0.41756 0.42547 0.42981 0.43401 0.44312 0.45575 0.48092 0.49449 0.49860 0.50187 0.54725 0.55155 0.56347 0.56909 0.57945 0.58858 0.62779 0.63441 0.64474 0.65165 0.67471 0.67927 0.70360 0.70850 0.72432 0.72914 0.73640 0.75198 0.75698 0.78185 0.78553 0.79898 0.82673 0.84158 0.86167 0.87439 0.88065 0.88152 0.89950 0.92833 0.94178 0.95458 0.96766 0.98178 1.00709 1.01812 1.04001 1.05203 1.05586 1.07171 1.07650 1.08286 1.09638 1.10186 1.11810 1.11861 1.12876 1.13989 1.16731 1.18815 1.22941 1.26650 1.29121 1.35511 1.41414 1.42930 1.46687 1.53811 1.54948 5.86403 5.86795 5.89070 5.89952 5.90197 5.91284 5.91323 5.91445 5.92495 8.62956 8.70003 8.75530 22.39111 22.44812 22.45663 22.51367 22.52469 22.52992 22.54182 22.61278 22.61825 22.64248 31.47088 31.49691 31.52412 31.57187 31.58119 217.50938 217.57732 217.64090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.089785 0.112039 0.089378 -0.115674 -0.111306 -0.070940 -0.332979 -0.048553 -0.354260 -0.353023 0.112968 -0.663224 -0.663006 0.045830 0.273633 -0.306314 -0.755884 -0.714692 0.264929 0.207456 0.252045 0.211981 0.206241 0.252765 0.218324 0.212811 0.244589 0.215927 0.336498 0.230227 0.232345 0.225600 0.224015 0.230469 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 Cl Cl Cl N N N N N C C C C C C C C C C 0.089785 0.112039 0.089378 -0.115674 -0.111306 -0.070940 0.003520 -0.048553 0.118124 0.111002 0.112968 0.014106 0.010321 0.045830 0.273633 0.156258 -0.755884 -0.034607 0.00000 -2.47453482e+00 -1.06409857e-01 -1.07929716e-01 1.99259359e+02 5.46550807e-01 2.24856237e+02 -1.94436620e+00 -7.29946658e-01 1.27339004e+02 -15.6583 -7.3442 0.0023 0.0023 0.0026 4.5191 7.5747 9.2557 41.0402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6365 7.4745 40.9223 44.6397 58.1060 62.0291 83.3669 91.1817 116.7994 130.6290 174.7751 176.4995 202.2366 207.4098 214.5522 221.4272 225.2719 262.8440 265.0999 292.1143 299.5457 305.9002 323.5142 366.2383 387.6216 442.7342 504.7343 538.5291 539.1617 564.0885 618.9169 645.9338 696.1886 710.8347 753.6048 766.5795 778.0832 779.0841 794.4610 809.4326 850.2190 891.2285 905.8518 937.8989 987.0953 1020.7100 1048.6134 1076.3473 1080.3578 1089.4289 1098.4462 1144.7911 1160.5955 1184.8327 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1.0360 1.0402 1.0638 1.0638 1.1034 1.0997 1.0994 1.1012 1.0983 1.0977 1.0985 1.1025 1.1027 1.0774 0.0003 0.0004 0.0030 0.0038 0.0055 0.0087 0.0169 0.0232 0.0276 0.0455 0.0664 0.1571 0.0891 0.0645 0.0505 0.0824 0.0616 0.0651 0.1014 0.2457 0.3648 0.1862 0.1791 1.0498 0.2569 0.6414 0.6689 0.2534 0.3423 0.7486 2.6553 2.0030 2.1038 3.0892 3.4178 1.7140 0.5183 0.4340 0.4141 4.2655 1.0375 6.2007 1.0750 1.0674 1.8396 2.9516 1.8784 1.4442 1.3309 1.6501 1.3050 1.1763 2.5500 2.1337 2.9343 2.4797 1.0340 2.7457 1.5249 1.5653 1.7675 1.3214 1.4490 1.3682 1.3785 2.5628 1.4438 5.2005 1.4114 1.4887 1.3269 1.3344 1.3398 1.3814 1.3636 1.3722 1.4737 3.5555 7.7946 9.6980 5.5345 5.4462 5.4421 5.4670 5.6688 5.6902 5.9599 6.1171 6.1208 6.1605 6.1689 6.1786 6.2022 6.2517 6.2646 8.0513 0.0243 0.0111 0.0778 0.0303 0.0591 1.5674 0.6563 2.0147 0.9373 2.1723 1.3818 2.0730 0.2922 1.0214 0.9072 0.1872 0.0542 0.4919 0.1674 1.5376 1.2020 1.2696 0.2741 2.1893 3.0652 11.6289 5.1772 56.3990 34.2452 4.8306 55.6240 26.1476 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